415763
-OEChem-10012102393D
19 19 0 1 0 0 0 0 0999 V2000
2.0417 -0.2474 0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3395 1.6110 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 0.9378 -0.1131 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7221 -1.5143 -1.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -0.4578 -0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7313 -0.9953 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9303 0.3276 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -0.0961 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 0.4346 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1927 -0.9794 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -2.0293 0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4903 1.0889 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5484 -0.3333 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8669 -0.6787 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0899 0.3537 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 1.2496 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0134 -2.1300 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 -2.1016 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 0.3166 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
415763
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
16 0.36
17 0.36
18 0.36
19 0.5
2 -0.57
3 -0.9
4 -0.99
5 0.33
7 0.27
8 0.27
9 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 9 anion
5 3 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
0006581300000001
> <PUBCHEM_MMFF94_ENERGY>
12.7542
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11514538064892250255
137420 1 11546461800820518054
21040471 1 17703515483726528890
24536 1 18342465819848377097
29004967 10 18055928601309147150
5084963 1 18339344357776462811
5943 1 8154572577877973199
> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
2.3
1.31
1.15
0.07
0.1
0.22
0.29
-0.71
-0.2
0.1
0
-0.24
0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
330.593
> <PUBCHEM_SHAPE_VOLUME>
97.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$