65103
  -OEChem-06042102363D

 47 49  0     1  0  0  0  0  0999 V2000
    2.4412   -1.9157    1.1300 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.6144    0.5967    0.1414 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.2090    1.5140   -2.2849 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -2.0023    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -4.4215   -0.8783 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -2.3921    1.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.4957    0.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -1.5007    2.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -2.9141    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284    4.3212    0.5000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363    1.6763   -0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834   -0.1635   -0.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    1.1789    1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849    0.6580   -1.9287 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    2.9927   -2.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    0.9305   -3.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9779   -0.1150   -0.1904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    0.5451    1.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7289    1.9477   -0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    2.9169    1.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961    1.3864    2.6610 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -3.4769   -1.1682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8855   -1.5704   -0.1989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1623   -3.1250    0.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5581   -2.1691   -1.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803   -2.7110   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2007    0.7701    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948    0.6522   -0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633    2.0188    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0301    3.1908    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.6767    1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766   -3.9031   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.9417    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -3.9377    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -2.2842   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387   -1.5395   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -1.8249   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -3.5235   -0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -4.1258   -0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.2094   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8155   -0.3815    1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -2.2064    3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    0.4302    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    2.1227    3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926   -0.8177   -0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.3429   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    3.1687   -3.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  7  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 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6 26  1  0  0  0  0
  8 42  1  0  0  0  0
 10 30  2  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 23  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 18 31  1  0  0  0  0
 18 41  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 31  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  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 26  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  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
M  END
> <PUBCHEM_COMPOUND_CID>
65103

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.51
10 -0.57
11 -0.54
12 -0.77
13 -0.7
14 -0.77
15 -0.77
16 -0.7
17 0.05
18 -0.53
19 -0.57
2 1.51
20 -0.66
21 -0.85
22 0.28
23 0.54
24 0.28
26 0.28
27 -0.07
28 0.04
29 0.14
3 1.51
30 0.87
31 0.55
39 0.4
4 -0.56
40 0.15
41 0.4
42 0.5
43 0.4
44 0.4
45 0.5
46 0.5
47 0.5
5 -0.68
6 -0.55
7 -0.54
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 10 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 18 donor
1 20 donor
1 21 donor
1 4 acceptor
1 5 acceptor
1 5 donor
1 8 acceptor
1 9 acceptor
3 17 19 28 cation
4 3 14 15 16 anion
5 17 19 27 28 29 rings
5 4 22 23 24 25 rings
6 18 20 27 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0000FE4F00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.3416

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18262239915452291820
11370993 70 18124018049250234184
11513181 2 17915168023262897438
11640471 11 18260559895907722644
12156800 1 16235824703730491324
12788726 201 18121240893748601061
13009979 54 18262782069238136234
13965767 371 17184450032920044522
14790565 3 18129095616271836969
20600515 1 17773893036987995785
20691752 17 17472417029203674291
20715895 44 17831843674025594901
20764821 26 18051962916529201681
20905425 154 17697298974032647131
25265897 201 15762739717132826367
35225 105 17988351577436702508
6287921 2 17765998299045935679
9981440 41 17765136290736699987

> <PUBCHEM_SHAPE_MULTIPOLES>
548.31
7.09
5.28
2.47
3.98
1.37
0.88
-0.36
1.48
-4.03
0.04
2.43
-1.26
-2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1118.855

> <PUBCHEM_SHAPE_VOLUME>
319.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
