7010718
-OEChem-12282218373D
38 37 0 1 0 0 0 0 0999 V2000
3.0858 1.1412 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2808 -1.2931 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9367 2.3210 1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6289 2.1686 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 -0.5421 -0.2086 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3352 -3.5515 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5079 1.8296 -0.2154 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -1.7442 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 -2.1481 -0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3438 -0.2819 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1855 0.3624 0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8172 0.0561 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 -1.3017 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4318 0.5428 -0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1057 1.5238 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 -0.7700 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4800 1.6869 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 -2.3922 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 -1.9164 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 -1.9987 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7219 0.3844 0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0906 -0.0943 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 -0.0435 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0711 -0.1582 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 -0.5893 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1180 1.2347 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1414 -0.5572 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8767 1.7440 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4790 2.1761 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 -3.7367 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9397 -4.1419 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5493 -1.4475 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4255 -1.2744 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 -0.5861 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 1.2658 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1002 1.2190 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7318 1.6187 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 3.1864 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
7010718
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
128
353
17
219
261
361
232
280
398
359
25
344
133
297
162
98
308
378
158
258
132
242
23
34
74
357
6
140
223
319
110
55
322
106
92
373
347
334
187
382
394
292
217
90
143
211
213
204
177
244
206
159
255
199
355
201
95
307
102
367
375
214
13
10
343
193
360
277
266
295
191
205
315
254
88
262
363
46
40
401
269
119
114
290
100
264
256
20
298
226
260
399
181
381
5
296
147
22
124
345
300
326
238
153
314
274
47
9
66
68
126
28
136
309
329
203
317
146
370
39
149
93
64
368
16
80
81
115
178
342
202
332
67
82
339
301
330
225
173
231
215
328
282
279
4
224
135
249
184
294
369
19
35
284
42
323
233
196
245
218
151
183
161
349
387
94
208
38
26
111
263
313
278
103
222
152
270
180
335
157
364
350
75
240
174
164
390
268
379
362
76
372
176
127
73
78
276
99
50
250
230
239
321
8
234
144
371
168
107
72
36
248
389
272
305
7
320
303
318
139
24
221
331
287
167
138
299
209
388
49
185
358
271
237
324
21
85
273
45
15
241
65
348
56
341
229
228
392
18
210
200
29
340
170
69
376
311
243
306
291
131
116
86
117
267
395
281
31
11
286
385
109
325
84
312
288
160
3
57
33
129
155
393
175
121
123
283
400
48
122
212
120
169
194
77
265
32
192
247
404
338
289
188
397
257
113
337
327
197
316
366
396
54
189
165
12
89
156
235
2
195
352
386
351
62
377
163
27
52
71
141
91
108
275
182
44
118
58
190
346
63
220
302
310
207
70
105
236
112
259
246
104
14
179
97
251
171
227
150
380
391
53
403
166
154
285
37
402
252
374
333
216
384
356
336
61
96
172
142
365
41
83
253
186
198
354
59
101
130
137
383
293
79
87
145
134
30
148
51
304
125
60
43
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.36
13 0.57
14 0.28
15 0.27
17 0.66
2 -0.57
27 0.37
3 -0.65
30 0.36
31 0.36
35 0.4
36 0.36
37 0.36
38 0.5
4 -0.57
5 -0.73
6 -0.99
7 -0.99
9 0.33
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
2
> <PUBCHEM_CONFORMER_ID>
006AF99E00000001
> <PUBCHEM_MMFF94_ENERGY>
13.9285
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.883
> <PUBCHEM_SHAPE_FINGERPRINT>
10681291 71 18409737231724103757
11458722 120 18186798042052156970
13294875 104 18339905087532602914
13549 16 18342744017891842766
14123255 52 18411693292884887601
15279308 100 18268712882070494318
15775835 57 18259983777684759615
18186145 218 18060144288014742667
18219364 16 18338814355065782619
19784866 9 18041558023004573578
20233049 118 18410009927365785228
20626108 58 12319449966179621519
20671657 1 18270105809048313999
21069387 34 14979690904600116766
21524375 3 18333723628977502767
22802520 49 18053949725361117274
22926399 65 18335708303262926524
23419403 2 16915633927528397416
23557571 272 17545025465323805522
23558518 356 17901098934439726595
23559900 14 18342180003693808964
25 1 18409446951642618623
2637199 183 18334016077457958979
298252 57 18409730664176127331
3060560 45 18272360937134294519
3084891 72 18341614780811391238
44154327 71 18114182999808510229
6049 1 17909279309741171130
7832392 63 18340196483751813471
81228 2 17684922896989185035
> <PUBCHEM_SHAPE_MULTIPOLES>
311.43
7.95
3.04
1.16
7.16
1.23
0.22
-4.97
-2.6
0.81
0.42
-0.95
-0.31
0.48
> <PUBCHEM_SHAPE_SELFOVERLAP>
593.874
> <PUBCHEM_SHAPE_VOLUME>
190.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$