439155
  -OEChem-06042102403D

 46 48  0     1  0  0  0  0  0999 V2000
    3.0331   -1.3063    1.3432 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -1.7082    1.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7451   -4.5613    0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996   -3.0615   -1.6224 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    2.6341    1.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    2.6636    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286   -0.3036   -0.1074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505    1.7621   -0.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7154   -0.1451    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6850    2.0742    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587    3.8178   -0.5527 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    2.1423   -1.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564   -3.5941   -0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8387   -2.5299   -1.0171 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8512   -2.8022    0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1713   -1.6858    0.2037 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1414   -2.2212    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.3457    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.5901   -0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.6235   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4539   -0.7794    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    0.0880   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    2.5025   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    1.3828   -0.5088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6731    0.7959    1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343    2.2760    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -4.1236   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828   -1.9661   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579   -3.4180    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9993   -2.1160    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928   -1.5375   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -3.0207   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -5.0705   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244   -3.5089   -0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    0.3368   -1.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -1.6682    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -0.2328    1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087   -0.4970   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061    0.3499   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    1.1676   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    0.4871    1.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    4.4377   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    4.1398   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.5774   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    2.9625   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2198    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 34  1  0  0  0  0
  5 26  1  0  0  0  0
  5 46  1  0  0  0  0
  6 26  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 18  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 24  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439155

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
87
144
254
265
136
17
105
330
227
371
604
525
540
250
154
471
113
457
419
65
289
466
157
109
58
238
446
96
127
188
394
27
519
324
120
103
48
467
305
190
325
21
43
316
449
385
267
447
39
44
214
313
602
529
351
8
55
486
263
34
66
335
326
605
248
112
13
379
443
134
574
62
139
246
29
20
42
308
195
121
72
417
61
455
73
182
303
179
163
514
569
81
110
203
140
421
580
3
561
177
547
336
362
323
207
24
333
600
94
15
376
464
243
117
413
171
452
192
57
169
582
35
2
200
381
501
162
310
407
327
218
592
597
1
428
315
251
233
495
276
368
249
240
523
426
149
352
317
266
342
131
278
424
437
129
256
420
185
444
232
388
546
92
285
38
480
281
508
97
311
539
45
375
10
304
481
387
59
111
18
292
128
202
9
37
23
150
22
12
613
4
19
145
247

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.46
10 -0.62
11 -0.9
12 -0.99
13 0.28
14 0.28
15 0.28
16 0.54
17 0.23
18 0.11
19 0.04
2 -0.56
20 0.23
21 0.23
23 0.41
24 0.33
25 0.47
26 0.66
3 -0.68
33 0.4
34 0.4
35 0.15
4 -0.68
41 0.15
42 0.4
43 0.4
44 0.36
45 0.36
46 0.5
5 -0.65
6 -0.57
7 0.05
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 26 anion
3 7 8 19 cation
3 7 9 18 cation
3 9 10 25 cation
4 1 17 21 22 hydrophobe
5 2 13 14 15 16 rings
5 7 8 18 19 20 rings
6 9 10 18 20 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006B37300000057

> <PUBCHEM_MMFF94_ENERGY>
54.2067

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.1

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18122907787372252094
10937287 8 18410290307088652214
12173636 292 18411133683867448678
12403259 118 18191574264454328435
12553582 1 17471586893566153252
12633257 1 18339068329514583086
12788726 201 17469618754920396884
12925494 130 18048597028244044841
12978246 48 18338515231789267584
13140716 1 18335417937471817498
13583140 156 17242438422424957899
138480 1 17617377282064908358
14178342 30 18120929766565793148
14251764 75 18339936994861228920
1454969 45 18413108381999612187
14790565 3 18412547591749842777
14955137 171 18048313341374656810
15082195 135 17979047433355887237
151778 21 18338515244710904248
20567600 299 17907847414805130188
21860390 5 17765147267970799743
21864079 5 18408317809278067218
23227448 37 18412544344585937326
23558518 356 18189334748627209794
23559900 14 17470733204708698227
3298306 158 18339925887821957085
474 4 18194962946269003779
5048184 11 18410291449814099848
508706 21 18197497544542219132
5252454 2 18335700576864875636
7808743 9 18265616670660374808

> <PUBCHEM_SHAPE_MULTIPOLES>
479.68
9.62
5.22
1.25
1.31
2.44
0.07
-10.31
-1.93
0.29
0.61
0.32
-0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.428

> <PUBCHEM_SHAPE_VOLUME>
274.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
