24792369
  -OEChem-05102414083D

 43 46  0     0  0  0  0  0  0999 V2000
    3.5718   -2.5256   -0.4696 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -0.5330   -0.7818 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    0.4562   -0.8924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -0.8068    1.7101 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -1.6016    0.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1592   -2.0250   -1.5338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.8096    1.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -2.3161   -1.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -1.1045   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765   -0.6625    1.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -1.5172   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.3235    0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.0605   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -0.1779    1.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5188    2.2445    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    2.1735    0.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3736   -0.5781   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.1443    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.0984   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3715    1.9421   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    2.6133    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9995    2.3769   -0.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    2.0083   -1.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    2.6795    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -1.3390    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0016    0.0625    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3459    2.4474   -1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -0.5635    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -1.3939   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663    0.1616    2.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    2.6768    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    2.6869    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2119    0.2274    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254    1.6650   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    2.8488    2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    0.3854    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.7726   -2.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7104    2.9685    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -1.4711    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -1.5243    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.6343   -2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1466    2.3597   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    3.4027   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  3 26  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  7 36  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 17  2  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24792369

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
31
36
49
24
5
15
9
121
95
17
62
101
26
43
83
104
63
2
48
61
108
4
45
80
7
79
34
51
14
103
37
96
69
114
50
32
74
68
35
20
100
97
60
73
72
120
71
90
87
27
107
29
42
70
19
78
22
30
3
38
6
23
8
28
92
65
77
106
55
16
11
105
76
84
112
13
53
75
115
21
18
89
99
93
54
102
39
33
47
119
82
94
117
109
67
110
59
12
57
52
10
56
118
44
98
58
64
41
40
116
111
81
88
113
86
25
66
91
46

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.33
10 -0.15
11 0.26
12 0.11
13 -0.15
14 -0.15
15 -0.14
16 0.44
17 0.19
18 -0.15
19 0.72
2 -0.19
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 0.29
26 0.57
27 0.14
28 0.27
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
4 0.03
5 -0.57
6 -0.26
7 -0.73
8 -0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 cation
1 4 donor
1 7 donor
3 5 8 19 cation
5 4 9 10 11 12 rings
6 15 20 21 22 23 24 rings
6 5 6 8 11 12 19 rings
6 9 10 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8

> <PUBCHEM_CONFORMER_ID>
017A4D3100000001

> <PUBCHEM_MMFF94_ENERGY>
51.7038

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.895

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18335423443609568688
10708813 3 18057602281402697086
12011746 2 18410581703756282556
12422481 6 18265351525064921545
13075007 39 17970649578000869499
13140716 1 18194118757947052282
13402501 40 18335696109455173124
14790565 3 17759526968721654356
14840074 17 18117558646877840820
15848702 151 18343585135723569579
17357779 13 18334573512383299853
20905425 154 18335412409664252197
22182313 1 18268420253406470906
23184049 59 18339642359855965224
23352939 185 18343861096246868531
23419403 2 18335974273096566397
23557571 272 18195533588467024678
3052486 1 17168419338371402661
474 4 18341613762740793962
6669772 16 16553097730869336393
70251023 43 18194685860591445659

> <PUBCHEM_SHAPE_MULTIPOLES>
521.45
7.85
3.54
1.64
1.72
1.59
0
-2.86
-0.67
-1.53
0.84
0.63
0.2
0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.677

> <PUBCHEM_SHAPE_VOLUME>
289

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$