792
-OEChem-09042100283D
23 23 0 0 0 0 0 0 0999 V2000
3.8085 -0.1221 0.0826 P 0 0 0 0 0 0 0 0 0 0 0 0
2.2280 -0.4494 0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -1.0766 0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9630 1.3434 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 0.1703 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 -1.1750 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 0.9834 0.5494 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4358 -0.8891 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2235 0.9493 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 0.3626 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 0.0059 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 0.4882 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1615 -0.7782 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 0.1873 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1087 1.9008 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0950 1.1258 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4199 1.4412 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4301 0.6255 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3818 1.8614 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.5348 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 0.4473 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8594 1.7311 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 0.3081 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 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
9 16 1 0 0 0 0
10 13 2 0 0 0 0
11 12 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
792
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
42
64
175
6
150
176
115
16
170
20
24
67
95
135
32
103
45
126
94
134
157
65
19
5
147
35
178
80
47
50
91
74
131
61
179
125
145
109
132
8
36
140
86
99
138
72
142
70
22
151
9
40
177
28
162
139
104
10
39
60
87
88
78
173
3
98
54
101
2
92
110
4
96
75
156
81
141
17
172
114
120
21
44
163
161
148
23
85
124
12
15
79
66
63
69
48
143
58
31
129
93
160
137
169
37
84
82
155
133
30
152
53
153
121
181
174
56
116
27
108
136
59
73
14
51
68
38
165
62
41
154
11
144
71
102
180
49
43
122
29
18
76
55
164
119
111
149
26
159
146
118
7
107
100
168
130
52
127
46
128
89
167
57
182
34
171
77
112
106
33
97
83
105
90
117
113
13
123
25
166
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 -0.33
11 0.45
12 0.34
13 0.08
14 0.04
19 0.27
2 -0.55
20 0.15
21 0.15
22 0.5
23 0.5
3 -0.57
4 -0.77
5 -0.77
6 -0.7
7 0.03
8 -0.57
9 0.24
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 7 8 14 cation
4 1 4 5 6 anion
5 7 8 10 13 14 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
14
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
6
> <PUBCHEM_CONFORMER_ID>
0000031800000001
> <PUBCHEM_MMFF94_ENERGY>
-19.8325
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632
> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 10879990263622355805
13167823 11 18341890783867956426
13690532 89 17967249788883677322
13760787 5 17749112187980694429
14123238 8 18131631205273592564
18186145 218 18343579638065190836
20645477 70 17846504708199293310
22485316 2 18411696582481650799
23402539 116 18335976497836644165
42 15 18411699872284168178
4990 188 18131075913558142062
77779 3 17989207053206936197
> <PUBCHEM_SHAPE_MULTIPOLES>
252.65
10.7
1.11
0.89
3.14
0.02
-0.17
-0.95
0.91
0.15
0.12
0.44
0.03
-0.32
> <PUBCHEM_SHAPE_SELFOVERLAP>
500.011
> <PUBCHEM_SHAPE_VOLUME>
151.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$