100916212
-OEChem-09042105073D
29 28 0 1 0 0 0 0 0999 V2000
-1.8537 0.2839 0.4314 S 0 0 2 0 0 0 0 0 0 0 0 0
1.0413 1.0313 0.8551 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6397 1.3422 -0.4006 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 0.6055 -0.4195 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 1.1968 -0.2655 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7843 2.6624 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1456 3.5171 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 -1.3820 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 -2.3968 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 -0.3392 -0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9482 -3.2302 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7753 -1.0788 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -2.2122 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 0.7085 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 2.6856 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0442 3.1504 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3057 3.6159 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0010 3.1101 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 4.5259 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3567 -1.5950 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1611 -1.4095 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -2.4737 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -0.8524 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5996 -0.2654 -1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6584 -3.9546 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7734 -3.2057 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7498 -0.6838 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 -2.7104 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 -2.6592 0.4008 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 8 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
3 10 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
100916212
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
284
205
285
110
80
28
248
311
283
99
291
361
108
279
220
355
249
381
336
87
334
339
129
209
196
186
162
243
48
352
230
368
106
242
333
274
212
370
189
2
318
280
393
262
367
194
221
30
297
68
123
391
151
418
245
44
320
182
328
65
127
37
293
325
23
369
397
255
16
211
383
40
429
177
241
158
130
154
193
215
117
412
11
344
227
207
138
389
233
133
270
316
84
184
287
142
289
411
199
257
59
419
269
128
114
183
322
36
131
204
326
253
330
348
85
346
363
104
77
148
213
39
203
72
317
362
132
286
57
168
350
25
408
282
324
9
415
353
427
267
327
223
366
100
64
15
329
62
89
343
29
277
173
8
290
217
216
153
259
157
206
58
134
53
314
90
52
251
394
377
266
305
225
12
420
95
298
20
190
218
303
54
268
273
378
75
19
156
71
264
113
323
385
228
315
386
210
135
109
42
88
111
172
219
122
423
307
281
145
187
395
161
375
120
426
258
214
56
97
365
175
147
299
22
115
240
309
236
278
60
178
360
86
374
70
238
351
239
180
231
234
7
91
41
198
171
50
308
421
376
425
66
244
79
276
141
373
92
146
98
222
271
124
121
125
143
392
21
300
116
338
357
401
416
152
18
295
380
410
51
359
275
332
45
6
192
49
164
224
272
304
406
379
349
356
119
263
191
422
33
174
160
14
407
402
292
24
235
139
256
414
388
27
167
306
105
396
76
345
93
188
107
247
358
229
118
400
405
390
32
94
310
202
46
17
301
96
13
170
176
34
149
254
430
335
261
226
340
78
409
67
237
126
208
150
260
159
144
428
179
166
3
424
250
38
384
5
35
197
404
337
102
382
81
10
63
112
313
169
4
372
246
413
26
201
288
55
364
312
82
155
296
69
185
354
294
265
371
103
181
43
331
341
140
31
232
302
342
398
137
347
47
101
321
73
83
417
61
163
195
319
74
200
399
387
136
403
252
165
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 0.37
11 -0.3
12 -0.29
13 -0.3
2 -0.23
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.23
4 -0.5
5 0.42
8 0.33
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 4 acceptor
1 7 hydrophobe
4 2 3 10 12 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
0603DBF400000001
> <PUBCHEM_MMFF94_ENERGY>
-0.1974
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.382
> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18050280376429413696
12553582 1 18193285306221005226
14251705 54 18120939670227764170
14251731 5 18339367477823378590
18342897 69 18409450254530225088
20645477 70 17327727909128066023
20711985 365 18337111159461322900
20871998 22 18122624117819896113
21452121 199 18264194984707959792
21665056 4 18122061992347357604
23184049 29 18410855456307948198
23557571 272 18338219566351114616
257057 1 18339077210763172252
58051976 100 17971767579294289268
7364860 26 17476644647027997097
81228 2 18335696148168310577
> <PUBCHEM_SHAPE_MULTIPOLES>
273.21
6.1
4.31
0.92
3.19
0.72
0.02
-5.36
-0.47
-2.74
0.34
0.25
0.09
-0.57
> <PUBCHEM_SHAPE_SELFOVERLAP>
462.944
> <PUBCHEM_SHAPE_VOLUME>
184.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$