4357561
  -OEChem-10221922283D

 23 23  0     1  0  0  0  0  0999 V2000
    3.2683   -0.0266    0.0999 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829   -1.4603    0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    1.8942   -0.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    1.5677    0.7526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -1.3266   -0.3682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    0.1225   -0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    1.1808   -0.5519 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7070   -1.3669   -0.4827 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2532    0.0218    1.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216    0.8493    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6218   -0.5022   -0.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6145    0.6734   -0.0931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8099   -0.7716    0.3401 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7563   -0.8553    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    1.0574    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.5355   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.8529   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.8511    1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -1.8445   -0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.8958    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3412    1.8957   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597    1.3413    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2323   -2.0819    0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   7  -1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4357561

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.37
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
2 -0.56
21 0.4
22 0.4
23 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.55
7 -1.03
8 -1.03
9 -1.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 7 8 9 anion
5 2 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
00427DB900000004

> <PUBCHEM_MMFF94_ENERGY>
34.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.981

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410569557130041209
12032990 46 18408609183848511343
12932764 1 17313382297235625702
14144814 61 18113899359946463058
14325111 11 18411984650227951030
14445660 50 18340495486458573089
15219456 202 17988369165164515462
15775835 57 18335988597055026400
18175812 5 18131070407040738484
18186145 218 17530966882291607806
19422 9 18410578379140456234
20645477 70 14996547483111567426
23402539 116 18342167895695880535
23557571 272 18131082540344409845
23559900 14 18341048502569487102
2748010 2 17541103065313797229
3248919 1 18409720768808522630
474 4 17097221760469774940
6333449 129 18342455915949126599
90316 7 18114171991375021412

> <PUBCHEM_SHAPE_MULTIPOLES>
245.01
7.36
1.59
0.87
3.55
0.26
0.23
-0.35
0.46
-0.75
-0.18
0.45
0.1
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.361

> <PUBCHEM_SHAPE_VOLUME>
148.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$