440248
-OEChem-10081917023D
17 16 0 0 0 0 0 0 0999 V2000
-2.1028 0.9773 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 1.7785 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5445 0.4206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3353 -1.5326 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -0.0781 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 -0.9575 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3850 -0.8596 -1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 0.5744 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 -0.3229 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7621 -1.8790 1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 -1.2374 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 -0.4155 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -1.1652 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -0.2357 -2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -1.7566 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0491 1.4922 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3578 -0.1276 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 8 2 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 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
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
440248
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
5
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.4
17 0.5
2 -0.57
3 -0.65
4 -0.57
5 0.34
8 0.51
9 0.72
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 9 anion
3 5 6 7 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
0006B7B800000001
> <PUBCHEM_MMFF94_ENERGY>
15.3588
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15864363410511512143
14128692 85 17414698062902455447
18185500 45 18272923955564599366
21040471 1 18261960630592527185
23552333 60 17557696164592383567
23552423 10 18261959535676677054
24536 1 18113895017549845449
29004967 10 18335991925469856690
369184 2 16153421766258382080
5084963 1 17773596228967053192
> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.65
1.43
0.98
0.82
0.18
-0.04
-0.03
-0.01
0.08
0.03
-0.57
-0.33
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
315.163
> <PUBCHEM_SHAPE_VOLUME>
97.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$