146152980
  -OEChem-06142410173D

 39 41  0     0  0  0  0  0  0999 V2000
    0.5491    2.2100   -1.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -2.2644    1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    0.7505   -0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    1.5338    1.5663 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    0.9014    2.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    0.6439   -0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -1.1869    0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    0.6302    0.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    1.2280    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -0.6545    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731    0.5775    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.3744    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.3147   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840    1.2620   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -0.4570    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2672    0.4642   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.4379   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -1.3998    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -0.1874   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -1.7066   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8664   -0.1060   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5021   -2.7414   -1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    1.1566   -1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541    2.3035    0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221   -1.3327    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.1720    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.4818    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.6475    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000   -0.1351    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -1.2755    0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.2289   -2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    2.3666   -0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    0.2436   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    0.0440   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7954   -1.7960    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9809   -0.2262   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2471    0.8804   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -0.8737   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355   -3.6595   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  3  0  0  0  0
 21 36  1  0  0  0  0
 21 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>
146152980

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
295
323
62
151
348
125
130
304
96
191
98
184
5
143
271
115
259
390
15
257
127
144
363
155
104
91
67
153
242
322
225
222
346
370
12
117
77
397
211
381
137
268
179
219
16
401
92
102
275
203
51
157
350
286
76
216
3
31
84
19
4
388
140
33
332
252
9
349
111
194
44
204
59
392
85
29
141
343
6
356
354
398
334
152
384
358
266
335
195
278
46
264
57
331
360
103
224
403
299
18
289
14
176
37
173
97
87
116
267
212
95
75
74
290
345
200
128
389
293
253
214
79
165
109
251
406
139
288
276
65
146
13
361
245
70
72
183
49
287
285
281
106
48
185
63
142
123
373
42
247
2
382
190
296
32
292
135
256
294
306
35
23
131
66
168
254
20
88
308
188
262
383
150
231
167
395
305
53
239
39
148
54
272
118
56
291
25
320
196
353
83
396
162
89
78
405
147
112
82
263
161
394
94
357
209
260
340
310
233
17
192
55
282
367
226
265
237
122
342
199
100
284
337
81
241
221
178
269
28
355
244
298
133
80
386
302
402
387
164
227
270
217
374
99
60
38
372
105
40
136
154
149
177
26
50
232
240
71
114
316
172
108
347
309
86
22
303
352
314
283
160
246
336
369
206
338
317
351
27
274
249
297
11
41
228
159
223
325
230
34
243
201
234
145
138
68
101
327
202
43
255
229
24
21
273
124
307
132
170
210
30
52
333
399
344
319
207
119
121
279
339
341
315
180
280
380
324
235
404
236
328
90
301
379
375
182
45
193
378
311
120
129
318
113
362
166
385
198
366
250
376
248
277
393
300
368
171
391
213
208
69
47
163
174
189
61
329
169
377
158
205
261
238
313
365
93
110
187
186
107
359
197
258
175
134
326
126
64
330
218
215
312
400
371
156
7
220
73
364
36
58
181
8
10
321

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.09
11 0.06
12 0.44
13 0.44
14 0.57
15 -0.12
16 0.03
17 0.2
18 0.62
19 0.45
2 -0.57
20 -0.2
21 0.06
22 -0.18
3 -0.66
35 0.37
39 0.18
4 -0.21
5 -0.21
6 -0.62
7 -0.49
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
1 7 donor
5 3 12 13 15 16 rings
6 6 7 15 16 18 19 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>
08B61E1400000001

> <PUBCHEM_MMFF94_ENERGY>
39.962

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.544

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 13334728042158025672
117089 54 17627808422520636934
11796584 16 17968373549754291272
11858739 19 18413106169051893421
12236239 1 16056879160946052145
12596602 18 16701733960208118639
12616971 3 14996549699298757200
12788726 201 16805882888372730692
13402501 40 18411144606534414910
13533116 47 17704349979246089154
13673619 4 18201444628251251340
13685833 64 18131350783339375046
13782708 43 18201439147361590566
13911852 28 17559121965434549206
13914758 101 17418097573136857761
13955234 65 17845927533688727632
14617045 38 18113618962938284003
15131766 46 16556473145151311817
15183329 4 17531242851384067261
15537594 2 17022903445232239345
15880784 105 17703504484489630087
17844677 252 17846782905525386088
17857418 61 17458611359194130513
17870717 6 18040721355038514039
18222031 100 18113898264851446796
19377110 9 13973975315608361855
193927 3 18334863831008993888
20567600 75 18343861121505346069
21033648 29 17987497317090082761
21033650 10 17241897493016685724
21130935 74 17988360464141204095
21150785 3 14056725664494776969
21267235 1 17822296829668222051
21307412 95 18334020475563220279
21682296 61 18130795507933602622
2215653 11 18408882936320893759
22849339 104 17240780509124508898
2297311 6 18186805764165959117
23016692 55 17967253096282750052
2303208 19 18411425024568972754
23175994 123 18342453777161551593
23559900 14 18187929529168340852
23569943 247 18199751328046310955
239999 70 18261388992864726288
245318 6 15407495644518820153
25122255 55 18411989061059488174
2916195 48 9367341518544994710
3004659 81 17530965804117809748
314173 85 18260264161465983737
335352 9 17749664173927023189
34797466 226 18259986007042273164
437815 12 18412547600065581124
474 4 15266784445695083513
5104073 3 15625929997739200126
543368 44 14201409295328550150
559249 180 17531230799974801819
59755656 215 18260265222412563563
67856867 119 17241606319735074852
6823239 73 18334016103676110546
7237137 82 16443336546942537517
960060 61 16153423952760836640

> <PUBCHEM_SHAPE_MULTIPOLES>
416.11
17.39
2.1
1.52
4.04
0.82
-0.47
9.9
3.29
3.05
0.21
0.85
0.06
3.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.685

> <PUBCHEM_SHAPE_VOLUME>
235.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
