146149817
  -OEChem-06142410143D

 38 40  0     0  0  0  0  0  0999 V2000
    0.3392    2.3803    1.9263 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210   -0.7580   -1.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -2.0895    0.9171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213   -1.0797    1.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -2.2963   -0.0847 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -0.6729   -0.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.7335   -1.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    1.2778   -0.4375 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.4625   -1.2893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -0.9878    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125   -1.1069    0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -0.1648   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2965   -2.1872   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    1.3299   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -1.5584   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651   -1.8567   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3224    2.1257   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.5554   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.0108    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    0.4179    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    2.7793   -2.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473    2.0879    0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.0643    2.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.1449    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -1.3264    1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.3760   -1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.4558   -0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -1.9850   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -3.1660   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    1.6376   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4768    1.5452    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661   -2.9350    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614   -2.6439   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -2.1621    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -0.4379    2.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4403    2.7217   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0448    3.3589   -3.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.8264    3.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149817

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
28
87
83
14
24
5
80
71
41
50
52
59
46
8
37
40
39
64
61
67
15
69
56
72
34
38
13
26
33
35
23
27
51
66
7
31
58
44
65
4
30
76
22
73
2
21
25
47
32
91
63
75
36
10
9
3
54
85
60
18
11
20
79
29
42
62
84
16
48
12
68
90
53
88
6
70
82
86
81
78
19
49
74
89
17
55
45
43
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.08
10 0.23
11 0.09
12 0.09
13 0.3
14 0.2
15 0.57
16 0.32
17 -0.2
18 0.19
2 -0.57
20 -0.15
21 -0.18
22 -0.11
23 -0.11
3 -0.21
32 0.37
35 0.15
36 0.15
37 0.18
38 0.15
4 -0.21
5 -0.73
6 0.31
7 -0.42
8 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 21 hydrophobe
1 5 donor
3 6 8 18 cation
5 1 19 20 22 23 rings
5 6 7 8 9 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
08B611B900000001

> <PUBCHEM_MMFF94_ENERGY>
22.7012

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18262238949201435539
104564 63 17559978544688981898
10498660 4 18334010562651697669
11595378 159 16877659042157117693
12596599 1 14996272626721372227
12596602 18 16153712063430364523
13134695 92 17060348456657285130
13402501 40 18341337764321535059
13726171 33 18259994759743108021
13944108 23 16681741175668010365
13947920 24 18409452479424310412
14251757 17 18411704274530876537
14347329 18 18261668182190952181
14363568 33 17977682127271140873
15081414 286 17845665862336752648
17357779 13 17632589214450355448
17921350 177 17460291309639895660
18186145 218 17846216699981401499
21033648 144 17846212336225673910
21033648 29 18411694409275665265
21279426 13 18338525119120617774
21315764 371 15069468322531060643
21427221 339 16299215831465037537
221357 26 18131637802681021347
23559900 14 18119525445013986950
238 59 17845069858098626221
341906 21 17894899729379953423
3524813 1 18341334474097082811
46194498 28 18264776647459797913
508706 21 18338507642924816871
58260988 393 17313391170564647905
7495541 125 18057618752518641419
7808743 9 17894910685963176365
9849439 229 17316746687486292933

> <PUBCHEM_SHAPE_MULTIPOLES>
436.44
10.14
3.01
2.31
4.18
0.29
-0.42
2.39
5.46
1.77
0.03
0.79
1.37
3.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
892.678

> <PUBCHEM_SHAPE_VOLUME>
252.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
