66830862
  -OEChem-04262400043D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.3772    1.5790   -0.8224 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -1.3274   -1.7927 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334   -1.8947    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    1.0152    0.3458 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2838    0.6781    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.1545    0.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.9203    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.4589   -0.2048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9085   -0.1811    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593    2.0408   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.0649   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678    0.7633    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620   -1.4170    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -1.0344   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    3.4252   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9810   -1.1772   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2943   -2.5291    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5333   -2.4097   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.2030   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -0.3852   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232    0.5916    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    2.1986    1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    0.3967    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    1.9906    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502    0.9926   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2897    1.8396    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.4198   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    0.2607    1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.5391    1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659    3.4624   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    4.0696   -0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    3.8608    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9465   -1.0926   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -3.4982    0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633   -3.2884   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858   -2.2941   -1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830862

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.19
11 0.04
13 -0.15
14 0.66
15 0.18
16 -0.15
17 -0.15
18 -0.15
2 -0.65
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.18
6 0.51
8 0.06
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
5 1 4 9 10 11 rings
6 9 11 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
03FBC20E00000003

> <PUBCHEM_MMFF94_ENERGY>
29.8307

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410856572825677166
10764073 3 17112183613698997019
12173636 292 18191018997997212333
14386348 63 18272372013717885050
14790565 3 17907580225354110225
15352361 1 18339078306064430114
15635459 17 18202288026220352366
17870717 6 18341342101900965726
19141452 34 18129384955286037159
20374829 77 18338228383776613027
20403669 9 18341896324333596407
20645477 70 17846779577378795302
20693207 138 18129393626608470748
20871999 31 18334004021611613165
21665056 4 18120938308796607665
22393880 68 18338522928882312870
23402539 116 18335410288013860925
23557571 272 18410290341369698064
23559900 14 18340758295892816720
2871803 45 18410574020023223834
4214541 1 18409164390213157904
4921388 177 18187087256169324099
58051976 378 18337673113652030156
633830 44 16081662058552182356
7364860 26 17617094055031840849
81228 2 18335421300610870489
9709674 26 18413672396455699774

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
9.37
3.11
0.99
10.21
0.72
-0.2
-3.15
-1.54
-2.67
-0.06
0.43
-0.17
1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
731.942

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$