81772
-OEChem-10012102213D
13 12 0 0 0 0 0 0 0999 V2000
-2.0703 -0.7176 0.7356 S 0 0 0 0 0 0 0 0 0 0 0 0
2.0700 -0.7177 0.7354 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6327 1.2460 0.3225 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6330 1.2461 0.3229 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 1.1955 -0.9183 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2206 -1.1261 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -1.1264 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5422 -2.1650 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 -1.0227 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -0.4864 -0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 -2.1655 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1062 -0.4870 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7351 -1.0227 -1.5732 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 4 1 0 0 0 0
2 7 1 0 0 0 0
3 5 1 0 0 0 0
4 5 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
81772
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
92
101
6
81
110
78
118
79
64
87
16
66
21
57
85
59
3
42
109
83
88
58
73
26
45
111
107
53
23
89
76
56
47
8
91
55
65
29
93
74
82
116
61
115
67
12
17
5
9
31
36
84
113
48
114
4
52
38
35
18
77
95
106
119
19
46
13
117
20
11
27
37
90
71
7
112
86
98
51
63
104
50
75
34
15
69
96
32
41
97
22
39
33
94
105
25
102
40
28
80
99
60
103
108
49
14
72
54
70
24
43
100
68
44
62
2
10
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.23
2 -0.23
6 0.23
7 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 4 5 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
7
> <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>
00013F6C00000001
> <PUBCHEM_MMFF94_ENERGY>
-30.5121
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9871744702274501110
14390081 3 8574707996653980041
17834072 8 18334566920505176349
18342897 137 18341325574861685045
20201158 50 18041550463967471683
20211469 16 18341615957716703015
20651381 22 17202486791314066345
20651381 6 18042129928117612457
20711978 1 18410008853513132904
20711978 78 18200579414946443140
20711985 344 17750222626111188613
20828058 19 18272085032909397781
> <PUBCHEM_SHAPE_MULTIPOLES>
163.3
5.37
1.82
1.08
0
0.27
0.04
-3.07
0.62
0
0.13
0
-0.04
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
227.121
> <PUBCHEM_SHAPE_VOLUME>
129.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$