25674
  -OEChem-04242421383D

 23 22  0     1  0  0  0  0  0999 V2000
    1.8357   -0.5224    0.4693 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518    1.7734    0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.1300   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -1.1858    0.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512   -1.3678   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -0.5398    0.5196 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6963   -0.7758   -0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.8470   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    0.1591   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.4821    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869   -2.3775   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2506   -1.4966   -1.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -0.4564    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    0.1784   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.4606   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415   -0.6828    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.1283    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592   -0.5684   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    1.0696   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0953    1.2272    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   -0.4128    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    0.8941   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602    2.6683    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25674

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
16 0.36
17 0.36
2 -0.65
23 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.66
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 8 anion
4 1 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0000644A00000002

> <PUBCHEM_MMFF94_ENERGY>
8.0782

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18060415841975851298
14390081 3 18343021051945975518
15775835 57 18114180796389884752
17846911 113 18342736286723902120
21293036 1 17346872356149748654
75552 356 18259988184189323462

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
6.01
1.48
0.92
6.03
0.26
-0.04
1.27
0.71
-0.96
-0.02
-0.05
-0.11
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.283

> <PUBCHEM_SHAPE_VOLUME>
126.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$