342532
  -OEChem-06042102403D

 29 28  0     1  0  0  0  0  0999 V2000
   -0.4851   -1.7042    0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    1.4243    0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    0.5927    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -1.8173   -0.0289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813   -0.3474   -0.9778 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    0.6417    0.3971 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3420   -0.6385   -0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2583    1.0196    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5487    0.4912    1.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.9708   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    1.2558   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.4933   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0862    0.5462   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    1.4728    0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -0.4726   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950    1.9454    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476    0.2593    0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.3872    2.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.3779    2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908   -0.3639    2.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4851    0.3260   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.6703   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145    1.9659   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1172   -1.6569   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8366   -2.6077   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961    0.2694   -1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6669   -1.4837   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.3880   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    2.0898    1.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
342532

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
382
288
421
158
416
192
193
169
211
413
168
326
260
96
415
171
278
333
360
186
136
287
242
201
281
398
204
341
379
364
140
152
232
246
69
49
412
200
139
206
376
84
154
199
48
114
243
294
277
39
29
295
392
157
161
306
123
153
409
357
251
121
343
178
367
411
252
309
70
385
318
358
189
424
23
24
147
36
274
112
396
310
146
355
268
37
264
365
110
231
348
66
59
324
220
34
32
135
402
233
163
119
111
370
253
177
127
99
14
269
332
67
313
257
8
303
27
261
108
265
255
196
230
214
142
83
340
218
40
338
187
315
55
401
276
63
291
347
337
118
149
165
256
172
280
19
377
191
235
283
217
352
72
290
316
9
150
31
151
42
126
145
105
216
339
366
240
223
115
248
116
148
342
286
427
45
167
267
33
137
65
5
336
297
97
272
222
100
259
188
38
331
175
81
129
346
155
125
308
179
86
312
384
388
173
124
301
279
298
91
239
363
87
311
50
103
299
386
284
354
399
334
180
46
250
209
25
221
4
335
128
98
35
371
403
104
64
383
330
405
170
10
95
428
289
407
74
197
320
164
400
300
184
351
85
77
133
117
219
107
208
113
212
328
361
144
182
229
393
43
394
141
181
21
53
350
247
28
224
102
381
305
210
234
292
131
15
425
13
317
60
390
61
73
51
190
106
58
44
122
138
143
327
75
1
417
176
71
304
93
270
356
369
237
130
194
345
344
314
408
244
134
285
378
353
202
56
76
420
120
362
329
6
423
41
174
132
245
160
3
159
89
54
47
238
322
207
17
419
183
226
271
249
227
109
258
410
57
414
195
374
296
282
162
198
26
12
273
203
101
241
426
7
321
404
275
166
375
389
11
372
78
302
205
359
262
422
62
380
90
92
213
391
20
254
387
30
156
94
307
228
52
215
68
16
323
80
185
82
406
325
79
18
22
263
293
373
368
88
349
397
395
319
225
266
236
418

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.57
12 0.36
13 0.66
2 -0.65
24 0.36
25 0.36
26 0.37
29 0.5
3 -0.57
4 -0.99
5 -0.73
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 9 hydrophobe
3 2 3 13 anion

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00053A0400000002

> <PUBCHEM_MMFF94_ENERGY>
14.4152

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18334296500014941932
11031198 65 18343587356158228198
12932764 1 17632570595624949343
13380535 21 18408609188096122886
13549 16 15913340073538854276
13705890 14 15554170375937400204
13764800 53 18262525908608049355
15775835 57 18202563969052157041
170605 34 17894351094341675804
18186145 218 18335981978172910846
19107657 9 18334296504331060300
20233049 118 17775283846472682520
20344682 10 14923937985723102132
20361792 2 11095884886516392579
20559304 39 17845365561832509667
20653085 51 17631732801992187233
20671657 1 18410851058203661646
20828058 19 10952056645057876397
21501502 16 18335976558161923506
230 275 18338218384892157899
23235685 24 18335976553697683516
23557571 272 15912176863530770523
3060560 45 16773793692876029372
3248919 1 18263346101264398111
449060 62 18271246024128503569
549884 4 17632857538015822200
9882013 296 17240485853140449089

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
6.31
1.56
1.28
2.98
0.44
0.26
-3.03
-1.28
-0.38
0.1
-0.81
-0.22
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
454.382

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
