60210739
  -OEChem-04252414493D

 26 25  0     1  0  0  0  0  0999 V2000
   -1.2625   -1.1155   -0.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -1.5349   -0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   -0.1661    0.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    1.9915   -0.4947 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    0.7033    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    0.6912   -0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1025   -0.6086    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -0.0339    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8107   -0.2413   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.3464   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9813    0.6607   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.9344    1.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062    1.5212    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055    0.5108   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6433   -0.5189    2.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -1.4176    1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    1.0097    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -0.2559    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5057   -0.0234   -1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1486   -1.2844   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    2.0152   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    2.7265   -0.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    0.4504    0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6944    1.7159   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8124    0.5006   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557   -2.2040   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210739

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
376
252
128
119
294
164
336
24
288
213
78
235
373
33
12
345
126
343
171
212
290
37
313
82
246
375
68
249
99
237
6
127
316
64
351
19
377
256
52
339
29
139
16
50
206
146
61
239
329
334
93
74
18
346
90
365
337
63
101
272
28
315
270
236
116
92
287
335
380
83
363
125
322
265
327
15
11
197
378
51
215
8
20
4
354
276
69
292
81
124
62
91
349
242
200
348
219
143
35
122
311
155
240
342
371
214
134
107
216
130
55
230
25
177
123
167
341
368
21
190
36
141
229
166
353
40
266
205
38
226
76
355
148
358
22
278
195
338
32
26
108
111
66
370
71
109
326
86
318
369
150
263
308
173
285
112
31
253
323
232
145
132
223
133
157
152
189
321
65
9
54
301
364
147
208
203
360
259
161
222
255
344
30
224
324
175
228
103
67
89
88
359
174
319
163
233
73
184
304
275
3
95
179
47
7
298
257
201
192
159
104
207
106
60
58
361
210
17
211
220
137
168
182
59
280
172
96
186
43
281
94
169
296
45
13
204
217
291
303
49
180
149
248
333
194
218
352
305
129
362
295
57
284
114
1
271
70
261
84
80
258
372
181
75
221
98
286
309
357
87
102
247
347
234
297
160
34
268
41
320
162
300
44
367
39
48
330
5
277
374
250
105
310
154
56
331
187
273
209
356
85
115
156
269
131
138
202
350
244
241
307
191
97
118
185
79
264
42
262
165
10
144
72
225
121
14
53
227
23
170
153
379
332
198
317
136
113
245
199
158
27
238
183
196
135
366
267
77
151
176
299
100
110
289
251
312
293
178
283
140
46
254
306
142
314
302
282
117
188
243
274
279
340
328
260
193
325
120
231

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 0.66
2 -0.65
21 0.36
22 0.36
26 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 10 anion
5 1 5 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0396BE3300000002

> <PUBCHEM_MMFF94_ENERGY>
7.455

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16415759730065635931
11987891 27 16988838367844040519
12815109 37 13901903406481151307
13549 16 18343021060599233115
14252887 29 12535632704022127981
15775835 57 17167858677529801355
18186145 218 17967246520708899261
20201158 50 18413112757695470078
20233049 118 17023175007450849756
20606313 2 18410293609691649645
20645477 70 18272935981626463871
20653085 51 18187369878187113625
20711985 327 11671778304090232547
21119208 17 18343300358059160215
22485316 2 17060331920996297839
23402539 116 18409719673243533701
23402655 69 18342457036898888533
93112 12 18411702118858149111
9882013 296 11530483324774197027

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
7.72
1.39
0.96
7.48
0.25
-0.18
1.18
1.58
-0.8
0.24
-0.07
-0.08
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
379.462

> <PUBCHEM_SHAPE_VOLUME>
139.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$