3289
-OEChem-09292114193D
32 31 0 0 0 0 0 0 0999 V2000
-1.7223 -0.9075 0.9001 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7203 -0.9088 0.9011 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0009 -0.4114 -0.2094 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 1.1813 -0.5433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -1.2133 -1.4878 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 -0.4770 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1113 -0.4762 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -0.7909 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4320 -0.7905 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6181 -0.4287 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6154 -0.4342 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 2.1329 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 3.5244 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0287 -1.0408 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0519 0.5888 -0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 0.5897 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 -1.0392 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -1.8581 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5148 -0.2316 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 -0.2282 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4888 -1.8570 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6155 0.6392 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5580 -0.6595 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 -0.9931 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5891 -1.0021 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5555 -0.6648 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6147 0.6328 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 1.9952 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 1.9978 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0041 4.2858 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 3.6702 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8727 3.6728 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 2 0 0 0 0
4 12 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3289
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
165
38
140
179
177
59
104
170
106
24
29
7
131
159
175
16
36
129
185
178
125
181
65
150
168
183
117
28
166
139
156
27
11
164
120
13
121
105
35
128
51
119
173
26
137
171
32
66
123
155
154
162
46
22
157
67
151
122
153
93
107
146
114
18
152
142
14
180
2
134
138
69
172
149
95
132
45
124
96
3
126
12
174
75
34
47
167
182
37
6
148
169
110
141
61
68
127
33
9
57
30
186
144
56
98
76
109
4
49
31
176
5
82
187
130
25
108
80
143
48
20
83
8
55
23
10
42
94
77
102
58
161
100
81
163
103
116
63
147
19
90
158
145
111
73
54
135
160
99
50
43
189
60
39
118
44
40
52
86
62
97
190
188
87
53
84
64
191
88
79
41
72
71
70
133
136
184
78
17
15
85
74
101
21
92
112
113
89
91
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.48
12 0.28
2 -0.48
3 1.47
4 -0.55
5 -0.7
6 0.23
7 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 11 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <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>
1
> <PUBCHEM_CONFORMER_ID>
00000CD900000001
> <PUBCHEM_MMFF94_ENERGY>
-3.5911
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149
> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17986668366821103549
10922049 32 10592044656597580545
124424 183 18259988193180386219
14993402 34 18343302591115476727
15048467 5 17167580488002781023
17834076 25 17530684307471323842
18186145 218 10737572777366529122
187816 3 18041000635107757610
20671657 1 18194405721976577269
23402539 116 18343579625507310583
23557571 272 18271251517196197700
23558518 356 17829054212614223674
3250762 1 17551522041387472382
366044 4 9583517616125584992
68521 5 18335984168622166108
69090 78 10447921763756701026
> <PUBCHEM_SHAPE_MULTIPOLES>
267.34
10.54
2.41
0.99
0.03
3.98
0.06
-5.37
0.7
-0.01
-0.14
0
-0.26
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
438.623
> <PUBCHEM_SHAPE_VOLUME>
186
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$