90657336
  -OEChem-10012103433D

 22 21  0     1  0  0  0  0  0999 V2000
    0.9151   -1.6666   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.3644   -1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164    0.9510   -1.6109 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3662   -0.4388    1.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    2.0678    0.0032 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5531   -1.7772    1.1258 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.3521    1.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -1.0979   -0.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779   -0.4766    0.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7513    0.0234   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.5271   -0.2535 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2092   -0.0385   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967    1.2701    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105   -1.0601    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7746   -0.7506    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    1.4150    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    0.7229   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -0.8944   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -2.3646   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.6361   -1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8894    1.4516   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -0.7819    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  CHG  2   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
90657336

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
127
164
175
109
142
91
81
176
131
182
60
172
84
178
106
18
166
96
169
157
98
95
146
99
32
47
48
121
87
86
102
22
156
79
93
113
155
170
181
76
167
20
177
57
40
160
103
163
165
70
97
154
140
174
173
149
130
46
123
158
133
52
132
168
89
153
77
101
38
100
141
128
42
29
67
35
135
162
180
88
114
107
83
118
50
8
14
30
143
129
115
171
122
82
134
144
23
105
49
66
68
148
64
137
152
138
179
112
78
147
31
116
73
43
145
159
63
58
85
117
55
69
41
94
119
104
72
75
90
151
7
150
16
80
136
59
34
125
61
26
92
65
126
33
17
62
15
2
39
161
54
51
74
139
120
3
124
108
53
24
9
28
21
44
111
56
5
110
4
45
71
12
19
6
11
27
36
13
25
37
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.07
11 0.28
12 0.28
13 0.91
14 0.91
19 0.4
2 -0.68
20 0.4
21 0.4
22 0.4
3 -0.68
4 -0.68
5 -0.9
6 -0.9
7 -0.9
8 -0.9
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 7 13 anion
3 6 8 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0567523800000001

> <PUBCHEM_MMFF94_ENERGY>
34.9815

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.216

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17775009049747922499
12423570 1 17823984437270353917
12932764 1 16845853490796344398
13024252 1 13406793315771370159
13380536 237 18127410046916792798
13764800 53 17845951631631796072
15852999 172 18197208148886159446
16945 1 18337681900606478671
18186145 218 13840529818164339127
19837323 101 16701188447595111489
20082192 1 18189074026515222444
20525323 117 18413674608036738059
20653085 51 16153701050896717711
21524375 3 17054161268009333321
23419403 2 17834349713863955541
25610 171 17917992763355438552
2748010 2 18129394695575318270
369184 2 17489583463566246894
5084963 1 18040992977407558060
81228 2 18200894914806813577

> <PUBCHEM_SHAPE_MULTIPOLES>
241.16
4.07
1.72
1.34
2.75
0.15
0.02
-0.55
0.45
-1.15
0.25
0.17
0.22
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.595

> <PUBCHEM_SHAPE_VOLUME>
140.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$