6205
  -OEChem-05092404313D

 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>
6205

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
26
137
4
53
122
69
135
96
114
9
38
131
54
129
109
25
75
95
78
100
107
67
116
14
128
130
50
139
99
136
58
28
119
85
94
16
76
90
87
127
113
23
18
124
81
10
123
92
120
105
84
112
79
83
62
82
60
132
19
27
88
93
77
125
45
138
106
1
34
39
121
118
115
66
103
97
111
61
33
12
133
65
32
80
5
3
47
57
36
134
98
29
2
49
104
91
22
52
102
21
17
31
117
64
44
6
126
59
74
42
41
20
110
15
7
56
13
40
35
89
11
55
24
71
68
43
73
48
37
108
46
8
63
101
30
70
51
72
86

> <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>
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>
0000183D0000001A

> <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

$$$$