18064
-OEChem-09042104053D
12 11 0 0 0 0 0 0 0999 V2000
0.5583 -0.1459 -0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 1.0522 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -0.8606 -1.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5888 -0.8614 1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 0.9862 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4937 -0.1705 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 0.4049 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 1.6040 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8722 1.6036 0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -0.8002 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4269 -0.7999 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4604 0.3393 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
2 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
18064
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.31
2 -0.35
3 -0.65
4 -0.65
5 0.11
6 0.23
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
6
> <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>
0000469000000001
> <PUBCHEM_MMFF94_ENERGY>
2.4266
> <PUBCHEM_FEATURE_SELFOVERLAP>
0
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17916301812976565653
20096714 4 18411978083170467696
24536 1 17915169118690053345
29004967 10 17775293737465594153
5943 1 11196837268322844678
> <PUBCHEM_SHAPE_MULTIPOLES>
119.44
2.75
1.19
1.01
1.26
0.16
0
0.47
0
-0.16
0
-0.23
-0.34
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
186.751
> <PUBCHEM_SHAPE_VOLUME>
87.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$