53453080
  -OEChem-05112403183D

 42 43  0     0  0  0  0  0  0999 V2000
    2.3015   -1.5814   -0.9753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.1822   -2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    1.1700    1.8992 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6761    1.6908   -0.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.2841   -0.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    1.1800    0.0196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -0.7851    0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    2.0634   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.3222   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.7518    0.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -0.9079   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1945    0.1933   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2203   -1.9636    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893    1.5216    0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6024    0.3095   -0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632   -2.1367    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0528    0.2536    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769    1.4343    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -0.9799    0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484   -2.8446    0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386    1.3815    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520   -1.0328    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8119   -2.7159    0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7761    0.1480    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -1.9386   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    2.9492   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237    1.2348   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    2.5847   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.1603    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    2.5779    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.8526    1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.1057    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2908   -1.5369    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -2.7562    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2970    2.4048    0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -1.9226    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -3.3877    1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7025    2.3007    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -1.9929    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7532   -3.1358    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8367    0.1068    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -1.5678   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  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 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  3  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53453080

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.28
10 -0.11
11 0.12
12 0.62
13 -0.11
14 0.91
15 0.54
16 0.09
17 0.09
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.01
3 -0.9
32 0.37
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.73
7 -0.54
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 3 4 14 anion
5 1 16 20 23 25 rings
6 17 18 19 21 22 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
032FA11800000002

> <PUBCHEM_MMFF94_ENERGY>
55.1763

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
11961588 58 13973675183414873880
12592029 89 18336262422911234944
13073987 5 18412551990413519569
13140716 1 18050565437044998556
13533116 47 18343866588935072704
14170010 4 18334299760206089461
14341114 176 18411987927762777673
144659 39 17703793669085716015
14739800 52 17775279465405704697
15420108 30 18270951449375368606
15927050 60 18267308814486423710
17844677 252 18340494348803676315
18785283 64 18186804729026301260
21033648 29 17313382280667634749
21452121 103 18411136935173515819
21859007 373 17459454565044692829
22182313 1 17823119173427882269
23559900 14 17459207268848036815
25147074 1 18059560421934775479
3411729 13 18411701002235074424
3421961 26 18336828580698927802
34797466 226 17846505798772846167
350125 39 18262245396221231013
3633792 109 18335691708368982085
4073 2 18187374263502074131
4093350 32 17561092375278962095
42630746 31 18410856572656677246
4340502 62 18412825811009266280
5104073 3 18338811035472736081
513532 50 18059306408978604774
5265222 85 17977394060084100748
5385378 56 18411980256819208002
5895379 119 16700071322343534161
59755656 215 18411142450091092836
7495541 125 18260555472366065063

> <PUBCHEM_SHAPE_MULTIPOLES>
475.18
14.87
3.07
1.11
15.54
0.91
-0.06
-4.23
5
-4.65
0.27
-1.02
-0.16
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.199

> <PUBCHEM_SHAPE_VOLUME>
263.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$