66218637
  -OEChem-04162413023D

 25 24  0     1  0  0  0  0  0999 V2000
   -0.6021   -0.3708   -1.3552 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    1.5684   -0.9141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    1.0172    1.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.3404    0.9210 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604   -1.6369    0.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739    0.1166    0.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2070   -0.8344   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -1.0331   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -0.7372   -0.2660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8142    1.5654   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.6850    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821    0.0841    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262   -0.8211   -1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615   -1.8694   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810   -2.1155    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.6131    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -0.9068   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    1.6426   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.0061   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2473    2.1910    0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9004   -1.2862    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.2458    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -1.4927    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -2.6046    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.4807   -0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66218637

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
11 0.66
2 -0.65
21 0.36
22 0.36
23 0.36
24 0.36
25 0.5
3 -0.57
4 -0.99
5 -0.99
6 0.27
7 0.23
8 0.23
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03F26A8D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.2895

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16732702753118440791
12162725 195 18341892953073886573
12696612 119 18334857216548335788
12932764 1 18202002144237554215
14390081 3 17989202681019815287
15775835 57 17988644133302533321
20281407 28 14057007130834138823
20671657 1 18334861662287730550
20711983 171 17489307507643571959
21028194 46 18131354098426399511
230 275 18411415133269560220
3248919 1 18114454647562196807
9882013 296 17023754557552940877

> <PUBCHEM_SHAPE_MULTIPOLES>
208.52
6.09
1.58
1.12
2.55
0.31
0.14
0.89
-1.88
-0.57
0.03
0
0.03
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
373.767

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$