130706
  -OEChem-08092309373D

 42 44  0     1  0  0  0  0  0999 V2000
   -4.9252   -0.1449   -0.6347 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4240    1.2331    0.8003 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -0.2387   -0.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778    1.9133    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543   -1.8685   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -1.5725    1.5166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.0637   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991    1.8484   -1.1521 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495    0.8311    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6740   -0.4243   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9552    0.9954    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -0.9023   -0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -1.6595    0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6637   -1.4979    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -1.2009    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812   -1.5584    1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -1.2875   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -1.4081    1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868   -1.1373   -0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5625   -2.8530   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338   -1.0407    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.8528    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    2.3019    1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    2.7770    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003    2.7882   -0.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5172    2.3173   -1.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    1.7112   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    0.7087    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   -1.1989    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393   -0.1954   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -1.8260    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -1.7207    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -1.2433   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.4526    2.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.9870   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -2.9752   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -3.7811   -0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2276   -2.7504   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782    2.2895    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644    3.1349    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    3.1509   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028    2.3027   -2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130706

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.23
10 0.06
11 0.57
12 0.57
13 0.37
14 -0.14
15 0.09
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.1
21 0.63
22 0.41
23 -0.15
24 -0.15
25 -0.15
26 0.16
3 -0.19
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.57
7 -0.08
8 -0.62
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
5 7 9 10 11 12 rings
6 14 15 16 17 18 19 rings
6 8 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001FE9200000001

> <PUBCHEM_MMFF94_ENERGY>
56.2565

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261949657088411444
11578080 2 13756982229570415457
11595378 159 17676202425461010288
12011746 2 18410848855254743141
12166972 35 17386287721801827103
12422481 6 18196117567276244161
12788726 201 18261105223794951609
13402501 40 18339919415649360784
14251757 17 18129105524549729032
14955137 171 18268448961289884563
17349148 13 17458061573310157326
17357779 13 18339069514456214325
17492 54 18189317006370193189
20600515 1 17677343821436095831
20905425 154 18051978318967493583
21623110 236 18338524139472642697
23402539 116 18411134770589548783
23557571 272 18341334469675735934
23559900 14 18343580724786927336
460360 51 17097481000131781458
469060 322 17385723608017627269

> <PUBCHEM_SHAPE_MULTIPOLES>
509.33
11.05
3.29
1.41
10.95
1.43
0.04
-2.28
-1.62
-2.7
-0.24
-0.19
-0.1
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.095

> <PUBCHEM_SHAPE_VOLUME>
289.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
