5957
  -OEChem-06042102323D

 47 49  0     1  0  0  0  0  0999 V2000
    2.4265   -1.6857   -1.6031 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.9689    0.2041    0.0446 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2747    1.3030    2.1955 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.3778    0.9927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -2.3641    0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -3.9668    1.4015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -1.9591   -0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219   -1.1490   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -3.1624   -2.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.7820   -2.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    0.2051    1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.3830   -0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    0.3384    0.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.5340    1.2735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8978    0.6865    2.7749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3046    1.6552    3.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.2831    0.4989 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.2916    0.3624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    0.6511   -0.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.9223   -1.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836    4.5242   -1.3048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9897   -2.1242   -0.0859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1230   -3.3336    0.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4294   -1.1072    0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7601   -2.7011    0.4686 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0836   -2.5627   -0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410    1.0320   -0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6828    1.0847    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    2.2726   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    3.2377   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.6671   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8499   -1.7973   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -4.0831   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607   -1.2132    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -3.2397    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109   -1.9406   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771   -3.5479   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4943   -2.5765    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4307   -4.3847    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4692    0.7349    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256    1.4585   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    4.7619   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9130    5.2080   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128   -3.6443   -2.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015    1.6396   -1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    3.3749    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    1.1452    3.5146 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
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7 26  1  0  0  0  0
  9 44  1  0  0  0  0
 12 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 17 24  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
 19 27  2  0  0  0  0
 19 31  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 30  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 32  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 29  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  2  0  0  0  0
 31 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5957

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.51
10 -0.7
11 -0.54
12 -0.77
13 -0.7
14 -0.77
15 -0.77
16 -0.7
17 0.05
18 -0.57
19 -0.57
2 1.51
20 -0.62
21 -0.9
22 0.28
23 0.28
24 0.54
25 0.28
26 0.28
27 0.11
28 0.04
29 0.23
3 1.51
30 0.41
31 0.47
38 0.4
39 0.4
4 -0.56
40 0.15
41 0.15
42 0.4
43 0.4
44 0.5
45 0.5
46 0.5
47 0.5
5 -0.68
6 -0.68
7 -0.55
8 -0.54
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 10 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 21 cation
1 21 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
3 17 18 28 cation
3 17 19 27 cation
3 19 20 31 cation
4 3 14 15 16 anion
5 17 18 27 28 29 rings
5 4 22 23 24 25 rings
6 19 20 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000174500000001

> <PUBCHEM_MMFF94_ENERGY>
-7.7923

> <PUBCHEM_FEATURE_SELFOVERLAP>
107.256

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18267875973322899545
11370993 70 18118967983875308820
12553582 1 17974040463134014639
12633257 1 18413105039686543552
12788726 201 18041292061449606156
13402501 40 18272371966631441986
14081887 123 18409459063228613838
14251757 17 18123759647285996380
15840311 113 17630916905401472395
20600515 1 17536280946373830803
23536364 44 16973667048516708782
23557571 272 18336545018542457451
23559900 14 18196095666700320797
238 59 17559368332704542436
3052486 1 18187368735383239687
3187 122 18192423293536770891
35225 105 17389064972393841836
3524813 1 18049737225531688431
484985 159 16452283273363537266
508706 21 18411419497062120486
57091435 65 17255691213878085379
81228 2 18336272331369404483

> <PUBCHEM_SHAPE_MULTIPOLES>
548.31
7.42
5.05
2.35
4.59
0.25
-0.75
-0.25
-1.26
-4.47
1.23
2.35
-0.89
3.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.922

> <PUBCHEM_SHAPE_VOLUME>
319.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
