66653136
  -OEChem-05082410463D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.8022    0.9285    0.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -1.8370   -0.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502   -2.0508   -0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -1.3296    1.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9449   -0.5569    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.0627   -0.4646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4828    1.1912    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.1483    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959    0.4181    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5912    0.8289   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    2.5039    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.7308   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953    2.7736   -0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465   -1.1577    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7619   -0.6690    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   -2.9848   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -0.2769   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.8671    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188    1.1455   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178    0.2237   -1.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    1.7378   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    3.3201    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    1.9582   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    3.7956   -0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812   -2.8345   -0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -3.8300   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -3.2231    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8857   -2.8056   -1.1448 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
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66653136

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.63
16 0.28
18 0.15
2 -0.43
22 0.15
23 0.15
24 0.15
25 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.08
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 14 anion
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03F90BD000000001

> <PUBCHEM_MMFF94_ENERGY>
46.5566

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 18408886231019609115
116883 192 18266734684363716308
12553582 1 18194412086722529626
13296908 3 18409163354951953225
14251705 54 18410859901172305839
16945 1 18268713981419033528
17990270 104 18336825385301126001
20201158 50 18409163294574393779
20645477 70 18264198291859274695
20871998 22 18340492166643869528
221490 88 18263085568468919594
2255824 54 18122632909555011228
22802520 49 18187361077857574933
23114952 82 18113900476469616852
23402539 116 18262226743188735898
23530152 11 17617946171921150900
23557571 272 18055915386427916068
23559900 14 18338787906826082616
2748010 2 18336261335778307889
33824 294 17978508964140701875
5902787 121 18260539026698477024
6338986 31 18339356362378905504
7364860 26 18267865162826911672
81228 2 18121779426644522688
8809292 202 18259983764789425193
9709674 26 18339919307847468695

> <PUBCHEM_SHAPE_MULTIPOLES>
299.93
6.52
3.15
0.86
1.76
0.23
0.07
4.3
-0.67
-1.73
-0.32
0.62
0.16
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.06

> <PUBCHEM_SHAPE_VOLUME>
172.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$