66229563
  -OEChem-05052417333D

 26 25  0     1  0  0  0  0  0999 V2000
    0.3254    1.1194   -0.5875 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -1.0407   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    0.5199    1.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -1.7418    0.4410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642   -0.5271   -0.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4197    0.6860    0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.3609    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024    0.5304   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    0.9789    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -0.0310   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655   -0.1330    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -0.6716   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.5876   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    0.8762    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -1.2407   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.2880    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -0.2488    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    1.4674    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    0.2861   -1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.7348    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.9689    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -2.5350    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916   -1.9639    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    0.2611   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450   -1.0311   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432   -1.1010   -0.1449 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 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66229563

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
143
28
101
36
149
47
112
54
44
125
92
90
136
146
142
6
151
37
110
56
150
34
88
148
31
102
94
58
38
109
118
103
126
14
124
16
62
140
97
65
32
53
153
24
52
86
141
55
122
114
20
3
138
41
93
66
106
51
127
2
129
137
43
132
83
91
46
107
152
5
68
71
75
78
61
119
145
33
26
85
111
8
84
73
113
18
7
76
131
29
128
42
48
130
59
74
108
35
64
70
117
100
135
96
133
116
95
13
25
63
60
121
99
40
12
115
17
123
67
154
81
11
22
105
30
147
50
89
1
104
139
9
10
23
15
27
120
144
72
21
80
57
87
19
79
69
82
134
39
98
77
49
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.06
11 0.66
2 -0.65
22 0.36
23 0.36
26 0.5
3 -0.57
4 -0.99
5 0.27
7 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 8 hydrophobe
3 2 3 11 anion
4 1 7 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
03F2953B00000004

> <PUBCHEM_MMFF94_ENERGY>
6.6044

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18407760339217469333
12815109 37 18187080667842583341
12932764 1 17560783417117818804
13922767 16 9223229646342055894
14123238 8 17821729454996431628
14251717 144 18261392282107886020
14252887 29 18341905073382009630
17834072 33 18130503145188240701
190213 19 17312824861825079047
20279233 1 17094963242540761067
20645477 70 18263631883993255519
20711985 327 18408327708887800765
20828058 21 16487256577431474653
21119208 17 11169908385785655348
22485316 2 18408319969461688861
23402539 116 12540689349102542307
23557571 272 16660914504927077436
265663 24 11314310563523612520
581208 293 18260829302231962370
6430166 295 9583525312685847974
9882013 296 18342739615428915204

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
9.68
1.26
0.79
0.71
0.25
0.02
1.06
0.54
-0.56
0.01
0.39
-0.05
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.154

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$