70042112
  -OEChem-05231315062D

 22 22  0     1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70042112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
167
52
126
37
14
137
124
142
67
136
64
51
130
22
3
123
114
141
49
166
138
9
161
159
140
122
10
133
110
165
23
139
7
116
58
56
168
113
48
4
54
43
147
108
107
68
157
92
76
85
153
156
20
77
5
125
105
118
164
38
135
162
8
26
97
34
104
134
158
152
111
131
78
17
45
36
154
129
73
50
71
12
18
81
145
115
120
151
82
103
31
88
98
25
53
93
21
87
84
2
80
127
99
40
119
163
79
24
13
106
16
155
117
15
66
6
86
89
35
28
62
144
75
69
46
132
70
60
29
109
150
83
11
27
91
112
47
41
149
95
19
146
90
42
39
101
59
44
160
94
121
74
33
30
100
143
32
148
128
102
61
57
96
63
55
72
65

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.51
11 0.66
12 0.51
13 0.06
18 0.36
2 -0.65
22 0.5
3 -0.57
4 -0.57
5 -0.57
6 -0.9
7 0.33
8 0.56
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 4 11 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
8

$$$$