21924291
  -OEChem-04262423423D

 41 41  0     1  0  0  0  0  0999 V2000
   -0.1571    0.1360    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1039   -1.4692    1.1049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788   -2.1337    1.0654 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3965   -2.4163   -1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5764    0.2040   -0.1571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8377   -0.6656    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    1.6273    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -0.0684   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3521   -0.5519    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -0.9303   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    1.6872    1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6000   -0.3304   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049   -0.4340    0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    0.3785    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125   -0.2107   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170    1.7579   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    0.5794   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    2.5479   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354    1.9586   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065   -1.6663   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    0.3374   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605   -1.6516   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -0.8441    1.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4871    2.1789   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    2.1803    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229    0.0727   -1.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2970    0.9208   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.5519   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -0.6713    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753   -1.9222   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -1.0787    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1585    1.2160    2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    1.2047    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259    2.7317    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8214    0.6463   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   -0.2001   -2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4585   -0.9864   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700    2.2497    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628    0.1317   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762    3.6223   -0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769    2.5739   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21924291

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
61
32
112
25
121
127
58
93
131
54
80
90
106
88
114
16
2
101
31
137
89
56
105
24
43
83
130
17
122
132
28
117
98
139
48
116
35
100
84
134
36
22
60
72
37
99
120
39
11
50
102
104
140
33
97
66
91
86
118
94
133
77
49
18
69
64
138
59
19
42
109
57
10
20
92
41
38
103
27
81
78
7
87
40
74
129
136
3
9
85
53
44
6
14
47
95
79
21
46
26
4
13
108
82
5
124
119
115
63
107
70
71
62
8
96
111
125
12
128
29
30
67
113
51
75
110
23
73
126
135
55
15
123
52
76
68
45
65
34

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
13 0.63
14 0.09
15 -0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.98
3 -0.9
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 20 anion
5 5 6 7 8 10 hydrophobe
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
014E89C300000001

> <PUBCHEM_MMFF94_ENERGY>
43.4345

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.661

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095809815186773065
10411042 1 18118114768075919842
10693767 8 18200604597078679094
10912923 1 18201445752962983729
12107183 9 17765725624098460353
12236239 1 18413108356055384309
12730499 353 18261118529455993314
12788726 201 17846223254755051619
12916754 54 18411139091632376041
13533116 47 18413387640108176583
14528608 73 18261388983963262933
15183329 4 18343021086865091045
15475509 35 14692301582361966822
17492 89 18129105532528214870
17834072 33 18411980278156965679
17844677 252 18334013857313418541
18186145 218 18187376389383966394
18335252 98 18188215428800038971
200 152 18342454846824146689
20157964 124 18334011722329446533
20369508 70 18040989606043308546
20554085 129 18127681846261237728
20612939 158 18261117370205070572
20645477 70 18409166593304631526
221357 26 18408039602349605789
22289505 5 18333446547641384740
23081809 10 17988925583485158783
23424782 7 17822576127212967491
23522609 53 17773623640219204465
23557571 272 16128388059879626697
23559900 14 18337670922548582073
29717793 49 18342173341598113839
3004659 81 18341611507887958799
312423 11 18271817795628110049
335352 9 18334299782356107526
3545911 37 18334577992097558205
4073 2 17822294655993056675
42630746 31 18334853935520323442
474 4 18115876359368714268
5104073 3 18411423877691236801
5281201 14 18261392217435554460
59755656 215 18260550052132928252
6025842 7 18411419531532537774
6327066 14 17828207919827733148
7164475 11 18129107731883870696

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
14.73
2.34
1.11
24.94
0.11
-0.33
-2.05
5.2
-3.37
-0.11
0.5
0.14
-1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.912

> <PUBCHEM_SHAPE_VOLUME>
226.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$