146149849
  -OEChem-06142410143D

 39 41  0     0  0  0  0  0  0999 V2000
    1.0553    0.5967    2.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.8398   -0.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581   -1.7780   -0.4328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    1.2722    0.6173 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -1.4847    0.3993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    2.1155   -0.3102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6698   -0.4468   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -0.0026    1.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134    0.1239   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    1.3253    1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1709   -0.5786   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384   -0.1835   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    0.9067    1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.9252    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.1108   -0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    0.0179   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904   -1.4154   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450   -2.2382   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    1.1238   -1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.0188    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4109    2.1878   -1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3857    0.5023   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922    0.0882    1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.7689    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799    0.0462   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    1.1979   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    1.6070    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    2.1212    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2168   -0.5225    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -1.6443   -0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755    1.5150   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -1.7212   -1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -3.2927    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    1.2486   -2.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -1.6660    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -3.1115    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -1.7292    0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    3.1735   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2703    0.9322   -1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6 14  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 22  3  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149849

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.3
11 0.2
12 -0.15
13 0.54
14 0.4
16 -0.2
17 -0.15
18 -0.3
19 -0.15
2 -0.21
20 0.26
21 0.16
22 -0.18
3 -0.21
31 0.37
32 0.15
33 0.15
34 0.15
38 0.15
39 0.18
4 -0.73
5 0.05
6 -0.62
7 0.23
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 22 hydrophobe
1 4 donor
1 5 cation
1 6 acceptor
5 5 12 15 17 18 rings
6 6 12 14 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
08B611D900000001

> <PUBCHEM_MMFF94_ENERGY>
38.4526

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18334287648446158045
10498660 4 14707216521326173053
11578080 2 18129085746347625376
11796584 16 17703793664932802999
12251169 10 8790612468282644352
12507560 40 11743849031721114843
12553582 1 17774736327940831272
12661589 4 17201905150190825639
12670545 2 18272653445755414143
12730499 353 17458069261454462147
12788726 201 17774735194433793377
13782708 43 16987422296448584383
14366163 111 17676485060131703153
14931854 50 18340782485037429590
15183329 4 18271806792576194117
15475509 35 14117251511871988940
15664445 248 18198335358722033353
16752209 62 17775290430541256009
17349148 13 17060622200888041389
17492 54 18262535748916370062
18186145 218 17095820870738658624
18222031 100 16128659669427085121
20369508 70 17346593101528919929
20645477 70 18409450280078619318
21033648 29 15068915234334611180
21304303 94 18408604759911280306
21634736 98 18341060678912397998
21781051 124 17846215627268401511
221357 26 18187926149102737293
2215653 11 18131063845148381255
23559900 14 16056312959628652017
23590187 302 18259702298265336658
238 59 18115888424200458448
2871803 45 18408889525011501354
3004659 81 18413106138966088238
3472631 163 14418428718533490006
34797466 226 17530969116254740181
46194498 28 18113057133907790028
465052 167 17632297904188564727
5374978 207 8862948294675998181
8988823 20 16773788234136054873
960060 61 18341891913697095309
9841814 1 16702018711965087552

> <PUBCHEM_SHAPE_MULTIPOLES>
421.98
13.48
2.1
1.54
24.49
0.17
0.57
0.35
-7.63
-2.95
-0.11
-0.27
-0.28
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.53

> <PUBCHEM_SHAPE_VOLUME>
236.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
