146149765
  -OEChem-06142410133D

 41 43  0     1  0  0  0  0  0999 V2000
   -5.2705   -0.0701    0.8220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -1.3797    0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    1.1056    1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    1.0630   -2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8494    0.5844   -0.6138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -2.7087   -0.9181 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    2.1990    0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0687    2.1806    1.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.0889   -0.6758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7378    0.4482    0.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5749    0.2839   -0.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.1904    1.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293    0.6071   -1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351    0.2859    0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425   -1.5602   -0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    0.8176   -1.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5211    0.7624   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.0340   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    1.0544    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -0.2590    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5117   -0.8599   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -2.1337    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5194   -3.1755    0.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    1.5338    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7117    1.3535   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -0.3016   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773   -1.2445    1.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.3599    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939    0.1181   -2.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    1.6590   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614    0.9853    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9164   -0.7339    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5115   -0.2242    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172    1.5157    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818    0.2838   -1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    1.9977   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -0.9613    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468   -0.1402    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.1571   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -1.0212   -1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9220   -4.0995    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  3  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  3  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149765

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.09
11 0.11
12 0.11
13 0.3
14 0.3
15 0.36
16 0.57
17 0.06
18 0.09
19 0.23
2 -0.65
20 0.09
21 0.2
22 -0.2
23 -0.18
3 -0.65
4 -0.57
41 0.18
5 -0.66
6 -0.56
7 -0.21
8 -0.21
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
5 1 9 10 11 12 rings
5 5 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B6118500000001

> <PUBCHEM_MMFF94_ENERGY>
52.6885

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17417822707597766454
10692045 39 18058742307589286815
10912923 1 17703784877234809084
10928967 22 17968647238684022154
11089746 13 11095900262932088964
11370993 144 18412262869487725496
11405975 8 18201717375300450244
11552529 35 17700122489986539886
12107183 9 18200596895526355976
12236239 1 18412829109718268601
12403259 118 16558749013987401608
12422481 6 18334299777243943151
12553582 1 16950274135455283548
12596602 18 18341897428403559321
12616971 3 17703784821473963884
12633257 1 18131354094463800158
13533116 47 18411419518874300784
13551218 46 18334295374723149063
13583140 156 17987223611761782244
13673619 4 18188492364133013094
13685833 64 18260829268320714490
13690498 29 17969499313150608430
13782708 43 18187079517018350754
13862211 1 16009021839321120121
13914758 101 18200588095497491189
14341114 176 18341895212264120692
14341114 328 17561369508259955508
14347424 109 18272367560280190512
14528608 73 12247687062643369493
14840074 17 18113619005719164758
15375358 24 16845024488962124573
15537594 2 17967812756317953698
15880784 105 18411977000965101930
17844677 252 18409166610664251604
17980427 23 17488747925462242061
1813 80 17240762904216696524
18222031 100 16950281827799856508
193927 3 17240205443147095812
19784866 170 16773247287368889917
21065198 48 18059289976191136564
21130935 74 18336551598632640123
21150785 3 8142075447481564249
21267235 1 16298396781734680857
21682296 61 18187368688096524827
21859007 373 18192997024269990917
220451 1 18341055215434422900
22849339 104 15068922866037549976
2297311 6 16588310457952532325
2303208 19 17894631443936585344
23081809 10 17560795567300919532
23559900 14 17702408271428581652
23569943 247 18042118752518621090
23590187 198 18333453162022492623
239999 70 17240201071646010732
312425 54 18343017813593674442
314173 85 17458057188048620532
34797466 226 16370735850575044996
3633792 109 18270668772144717469
4073 2 18267585904648931264
465052 167 18411139109244853158
5104073 3 17988922322840356722
513202 73 18115308860707134644
54039377 194 18191870029869388182
56633871 153 18408885152698254335
960060 61 13406791125776132944
9981440 41 16343433834317269663

> <PUBCHEM_SHAPE_MULTIPOLES>
439.65
16.7
2.37
1.49
11.17
1.49
0.19
7.95
-5.67
4.36
-0.08
-1.24
-0.29
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.405

> <PUBCHEM_SHAPE_VOLUME>
255.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
