| 240 | |
| -OEChem-03012409263D | |
| 14 14 0 0 0 0 0 0 0999 V2000 | |
| 2.8466 -0.3870 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.5644 0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -0.3437 1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.1013 -1.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.7147 1.0393 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.2698 -1.3354 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.1777 -0.2764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1.9937 0.5050 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.0016 2.3267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 0.7902 -1.9194 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -2.4218 1.8637 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -1.6308 -2.3599 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| -3.2452 -0.4764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2.2986 1.5653 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1 8 2 0 0 0 0 | |
| 2 3 2 0 0 0 0 | |
| 2 4 1 0 0 0 0 | |
| 2 8 1 0 0 0 0 | |
| 3 5 1 0 0 0 0 | |
| 3 9 1 0 0 0 0 | |
| 4 6 2 0 0 0 0 | |
| 4 10 1 0 0 0 0 | |
| 5 7 2 0 0 0 0 | |
| 5 11 1 0 0 0 0 | |
| 6 7 1 0 0 0 0 | |
| 6 12 1 0 0 0 0 | |
| 7 13 1 0 0 0 0 | |
| 8 14 1 0 0 0 0 | |
| M END | |
| > <PUBCHEM_COMPOUND_CID> | |
| 240 | |
| > <PUBCHEM_CONFORMER_RMSD> | |
| 0.4 | |
| > <PUBCHEM_CONFORMER_DIVERSEORDER> | |
| 1 | |
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> | |
| 14 | |
| 1 -0.57 | |
| 10 0.15 | |
| 11 0.15 | |
| 12 0.15 | |
| 13 0.15 | |
| 14 0.06 | |
| 2 0.09 | |
| 3 -0.15 | |
| 4 -0.15 | |
| 5 -0.15 | |
| 6 -0.15 | |
| 7 -0.15 | |
| 8 0.42 | |
| 9 0.15 | |
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> | |
| 1 | |
| > <PUBCHEM_PHARMACOPHORE_FEATURES> | |
| 2 | |
| 1 1 acceptor | |
| 6 2 3 4 5 6 7 rings | |
| > <PUBCHEM_HEAVY_ATOM_COUNT> | |
| 8 | |
| > <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> | |
| 000000F000000001 | |
| > <PUBCHEM_MMFF94_ENERGY> | |
| 18.0728 | |
| > <PUBCHEM_FEATURE_SELFOVERLAP> | |
| 10.148 | |
| > <PUBCHEM_SHAPE_FINGERPRINT> | |
| 16714656 1 18409731763581766061 | |
| 18185500 45 18263078975662380655 | |
| 21040471 1 18338797793165636005 | |
| 23552423 10 18187929525178951646 | |
| 29004967 10 16200157598908099156 | |
| 369184 2 15195566792725449510 | |
| 5084963 1 18412544318583771616 | |
| > <PUBCHEM_SHAPE_MULTIPOLES> | |
| 158.77 | |
| 3.12 | |
| 1.41 | |
| 0.6 | |
| 1.61 | |
| 0.02 | |
| 0 | |
| 0.14 | |
| 0 | |
| -0.45 | |
| 0 | |
| -0.03 | |
| -0.01 | |
| 0 | |
| > <PUBCHEM_SHAPE_SELFOVERLAP> | |
| 329.455 | |
| > <PUBCHEM_SHAPE_VOLUME> | |
| 90.5 | |
| > <PUBCHEM_COORDINATE_TYPE> | |
| 2 | |
| 5 | |
| 10 | |
| $$$$ | |