65096
  -OEChem-05052422553D

 38 39  0     0  0  0  0  0  0999 V2000
   -4.1924    0.2034    0.0248 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.1840    0.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -2.0674   -0.5665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.0784    1.8611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -0.1406    0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    1.6340   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2312   -0.7224   -1.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181    2.6937    0.3667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -1.2456   -0.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723    1.2412   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226    0.6480   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.6272   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2176    1.5802    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    2.4983   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -0.1665   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -0.5962   -0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0634    1.3291    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.8611   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394    0.0881    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -1.1097    1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -2.9851   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -2.3862    1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858    1.4076   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140   -0.0352   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568    3.2716   -0.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    3.5335    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -0.6034   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    0.4972   -0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -1.2936   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    2.0713    1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843   -2.1408   -0.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863   -3.8882   -1.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435   -3.2877   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -2.5984   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424   -2.5134    2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -2.3247    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085   -3.2603    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253   -1.0142    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 19  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 38  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65096

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
18
60
67
59
51
50
34
65
38
8
7
35
30
62
25
19
58
6
47
61
52
46
36
49
2
48
14
11
66
29
41
68
57
10
28
3
64
55
13
42
44
21
22
54
9
33
43
16
40
56
5
37
31
15
63
1
17
20
45
23
27
53
32
4
26
12
24
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.67
10 -0.18
12 0.18
13 -0.15
14 -0.3
15 0.3
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.27
20 0.57
21 0.28
22 0.06
25 0.15
26 0.27
29 0.15
3 -0.36
30 0.15
31 0.37
38 0.5
4 -0.57
5 -0.68
6 -0.65
7 -0.65
8 0.03
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 donor
4 1 5 6 7 anion
5 8 10 11 13 14 rings
6 11 13 16 17 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>
2

> <PUBCHEM_CONFORMER_ID>
0000FE4800000012

> <PUBCHEM_MMFF94_ENERGY>
43.4457

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.972

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340765958182570001
10064457 181 17459766997660466690
11578080 2 18042660902573129364
12553582 1 18336537257831660290
12592029 89 18411145718893670483
12670545 2 18408045091364886446
13140716 1 18199753711551647874
13538477 17 18340209690887096542
13583140 156 18041570255493198371
14178342 30 17908407405610129976
14573314 32 16298103177379890623
15375462 189 18260265248640985018
16752209 62 18341618061976397436
16945 1 18057629679141769540
17349148 13 17988923366643763143
18186145 218 18201722881638785293
20600515 1 17988913492408500328
20645477 70 18335431183135030124
23402539 116 17988928846753267733
23557571 272 16199876059813166169
23558518 356 17545039767659593484
23559900 14 17560809861347641452
2748010 2 17839193908660697933
34934 24 18270123547205250524
4072396 5 18269832021962401275
4340502 62 17531822358130342656
465052 167 18334870419594444627
484985 159 14788517417915363242
74978 22 18270683206717487124
8272917 22 17749398026723441866
8509985 295 18335698300252425893

> <PUBCHEM_SHAPE_MULTIPOLES>
411.42
8.31
2.68
1.45
7.4
0.44
0.19
0.46
0.54
-1.04
-0.12
-0.96
0.64
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.496

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$