57357187
  -OEChem-06042102513D

 41 40  0     1  0  0  0  0  0999 V2000
    0.1214    0.2261    0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -0.4554   -1.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    0.7544   -1.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9066    3.2146    0.1480 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2993    2.2095    1.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6346   -2.1040    0.3731 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.7336    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    0.1217   -0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2262   -2.8023   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -2.0711    1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178   -2.9568    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753    1.5549   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    0.5874    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.2656    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    0.5395   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.4037    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.3795    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -1.1337   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -0.8254   -0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -0.2981    1.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -3.8764   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -2.4827   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -2.6349   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.9227    0.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -3.0555    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.3177    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218   -3.9608    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -3.0001    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -2.4754    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    2.1358   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    1.5154   -1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    0.2416   -2.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -0.1331    1.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    1.5914    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0091    0.9919   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -0.3358    1.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444    0.1845    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    1.3859    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.8978    0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -1.2252   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076   -1.3686   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
57357187

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
206
319
393
366
278
85
327
316
376
385
144
188
299
364
311
163
88
245
363
415
212
181
301
153
383
368
387
369
257
293
305
208
86
320
66
81
231
413
396
337
134
336
265
399
200
349
277
306
407
296
94
221
236
290
239
391
261
404
69
62
232
132
342
388
64
331
205
249
148
175
410
317
108
359
100
297
42
73
310
303
321
356
276
269
55
382
213
182
137
416
90
259
23
266
96
360
199
346
41
380
67
398
292
279
99
281
224
122
263
250
95
291
110
142
308
341
371
390
324
389
402
354
395
180
403
22
133
139
225
240
283
255
222
220
357
102
289
246
1
54
47
332
5
234
384
219
140
361
314
209
386
128
312
210
340
123
400
377
191
313
89
223
394
335
267
21
260
196
228
91
20
65
104
304
358
193
113
170
237
409
15
379
411
350
338
129
315
241
323
326
288
284
406
177
370
230
117
106
268
275
203
204
111
194
197
80
401
63
186
227
49
274
17
87
135
3
307
374
322
251
272
254
165
414
229
258
51
184
218
115
84
285
302
330
270
14
242
216
271
179
160
116
362
339
286
168
405
18
34
201
328
157
11
105
8
58
345
121
173
131
343
53
211
373
98
92
183
31
172
233
39
412
127
44
243
70
352
152
158
154
235
35
333
156
97
392
159
295
417
294
57
93
109
348
378
192
60
119
226
375
68
146
365
120
334
397
61
355
13
2
215
50
381
190
344
309
169
300
37
33
178
147
79
46
325
253
367
167
214
29
24
125
408
166
40
101
151
174
19
77
372
26
130
112
273
43
207
36
247
238
347
161
16
52
78
164
72
7
38
143
353
82
171
198
176
187
280
329
351
4
32
6
298
202
149
114
287
25
83
256
30
74
28
195
244
262
252
282
185
118
126
318
155
45
248
27
71
264
145
103
189
217
76
141
107
59
150
48
75
162
10
136
56
138
124
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.5
11 0.5
12 -0.11
13 0.06
15 0.66
16 0.91
2 -0.68
3 -0.57
32 0.4
4 -0.9
5 -0.9
6 -1.01
7 0.5
8 0.56
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 14 17 18 hydrophobe
3 4 5 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
036B338300000009

> <PUBCHEM_MMFF94_ENERGY>
51.4502

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 17970910192079167402
10922049 32 18197784293216744109
11357001 24 18409729598923556267
12500047 106 18340767031935008476
12507560 14 17980209896013598811
12532896 13 18267864978069269997
12553582 1 17979926230413494590
12788726 201 18190474928840856026
13134695 92 17834676376766320959
14178342 30 18334007281734312594
14617773 55 17896896532368755828
14817 1 13467048971224692975
15309172 13 17896883149245568524
15906896 17 18412260619162070495
16945 1 18339376239630002429
19049666 15 18201158759137998042
20510252 161 18337107977053664946
20524608 308 18412826863176150478
20671657 53 16951956474219109934
21296965 67 18047192131265665339
21339142 149 18341880892642390432
21524375 3 17912924985261512573
21731228 192 18266748969551341881
23402539 116 18270948112111433117
23419403 2 17688560055678413173
23526113 38 17613405133206169463
23532345 11 18410007728669317376
23557571 272 18264767834592718258
23558518 356 18338237063847535071
23559900 14 18264475351831365592
23598291 2 17822592576335876636
257057 1 17907854355492944367
298252 57 17058634167273561045
305870 269 17905046945756732093
4340502 62 18123200000553504689
5706482 22 18336823074730143953
6049 1 17917441955691313436
6992083 37 17895197675403659956
7364860 26 17404585476831841693
81228 2 18335701693086659737
9709674 26 18272086081029410046

> <PUBCHEM_SHAPE_MULTIPOLES>
336.1
6.23
3.43
1.38
9.41
0.25
-0.19
-0.44
1.54
-4.82
0.78
-0.03
-0.18
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
648.898

> <PUBCHEM_SHAPE_VOLUME>
204.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
