2459
  -OEChem-05072417433D

 26 25  0     1  0  0  0  0  0999 V2000
   -2.3535   -1.0940    1.5305 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -2.0789    1.1798 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -0.3353   -1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.5220    1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.9831   -0.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.0822   -0.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3516    0.1869    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -0.1021   -0.6698 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1176   -0.0512   -0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    0.0173   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5809    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098   -1.5619   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.8509   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.1846   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    0.2811    0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.7572   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971   -0.9714   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354    0.1543    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    2.3540    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.7712    1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    1.7322    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764   -2.2263   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697   -1.7090   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -0.6535    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -3.3390    0.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    2.1173    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2459

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
77
121
42
87
104
55
89
124
65
107
47
102
78
68
98
110
76
15
96
92
84
38
71
58
34
61
50
123
43
94
114
72
100
122
117
108
106
109
54
80
73
5
112
69
85
33
81
125
88
56
11
119
101
60
49
66
30
70
82
40
83
91
67
90
51
37
86
111
97
115
9
59
52
28
75
79
16
118
36
23
74
120
93
95
48
13
116
14
32
24
41
46
99
105
25
113
17
18
31
7
103
27
63
57
10
8
45
62
53
39
3
21
2
35
44
64
29
26
20
12
19
22
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
12 0.23
13 0.66
15 0.37
2 -0.41
24 0.18
25 0.18
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 0.29
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 13 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000099B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.1168

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 17603876567581352899
12326174 3 18338234869388434350
12932764 1 17918276454345278433
13538477 17 17774426274389123559
14144814 61 17703790301525055829
14251711 518 17989484130100420536
15775835 57 17775293759061970793
15852999 172 17676754453260181707
16945 1 18130237058826065876
170605 34 18271810154870662964
17841504 4 18337952264407927074
201361 129 18338526257091492496
20279233 1 17458064854607090687
20559304 39 17917423186014160942
20645477 70 18337667521304229615
20653091 64 18336825269679868002
21501502 16 18340770317152583745
21730867 7 17894630344646711370
22926399 65 13253982068836031034
3248919 1 18041287624917187757
528862 383 18410289190397415190
8030462 33 18412548699603394325
81228 2 17253422921965236922

> <PUBCHEM_SHAPE_MULTIPOLES>
252.64
5.48
1.81
1.4
0.76
0.87
-0.11
-0.53
0.37
-1.14
0.72
0.46
0
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
468.086

> <PUBCHEM_SHAPE_VOLUME>
162.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$