8583
  -OEChem-06042102333D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.3983   -1.9096   -1.2512 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0666    0.4089    0.4350 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0154    0.7789    2.5230 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -1.5515   -1.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.4735    0.9751 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -3.5621    1.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -1.8821   -0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -0.4103   -0.9483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.9858   -2.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969   -2.9857   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    4.6142   -0.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5916    0.3115    1.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9562   -0.5659    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973    1.8054    0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708    0.4980    2.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    2.3907    2.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    0.1343    3.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    0.5388   -0.3571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    2.7038    0.2305 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    0.6741   -1.6796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5477    2.8781   -1.7976 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.6073    0.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5034   -2.3974    0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8219   -0.8756   -0.4525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4026   -2.7188   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0140   -3.0127   -1.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    1.1673   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.5163    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    2.4831   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4622    3.4313   -0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5222    1.6035   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -0.9579    1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.7577    1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8109   -0.8974   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -3.5683   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267   -3.8862   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -3.1963   -2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7220   -1.9133    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660   -4.0214    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    1.3017    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500   -0.2975   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086    1.1628   -2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2746   -2.8542   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -0.6057    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    0.6179    3.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    2.9093    3.2684 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 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  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 43  1  0  0  0  0
 11 30  2  0  0  0  0
 13 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 27  1  0  0  0  0
 20 31  1  0  0  0  0
 20 41  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  2  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  2  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 31 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8583

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.51
10 -0.7
11 -0.57
12 -0.54
13 -0.77
14 -0.7
15 -0.77
16 -0.77
17 -0.7
18 0.05
19 -0.57
2 1.51
20 -0.53
21 -0.66
22 0.28
23 0.28
24 0.54
25 0.28
26 0.28
27 -0.07
28 0.04
29 0.14
3 1.51
30 0.87
31 0.44
38 0.4
39 0.4
4 -0.56
40 0.15
41 0.4
42 0.06
43 0.5
44 0.5
45 0.5
46 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>
20
1 10 acceptor
1 11 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 20 donor
1 21 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 9 acceptor
3 18 19 28 cation
4 3 15 16 17 anion
5 18 19 27 28 29 rings
5 4 22 23 24 25 rings
6 20 21 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>
000021870000000D

> <PUBCHEM_MMFF94_ENERGY>
-4.2887

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.734

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18340207491631745452
11370993 70 17544175538582356669
11578080 2 17840545367486876473
11582403 64 16163505572217778485
12156800 1 16395413387636953204
12539773 59 17844259633966666391
13009979 54 18130783477815037350
13140716 1 18337096896112076334
13965767 371 18055916493849269578
14787075 74 16982646145700165496
23419403 2 17050704631074043270
238 59 17753073848798309401
35225 105 16914803722607299133

> <PUBCHEM_SHAPE_MULTIPOLES>
547.42
5.17
4.95
2.68
2.05
0.88
-1.67
-1.53
-0.57
-2.02
1.1
1.7
0.38
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1120.423

> <PUBCHEM_SHAPE_VOLUME>
318.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
