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Showing structure for CDB005701 (Hydroxymethylquinoline)
69089 -OEChem-10051911153D 21 22 0 0 0 0 0 0 0999 V2000 0.5825 -2.6598 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 1.3650 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.8342 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 -0.5587 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 0.5614 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -1.4394 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 -0.7811 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7995 -1.1098 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 1.2652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 1.1197 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 -0.2647 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 2.3690 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -1.4160 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 2.7490 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9534 -2.1850 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 1.8982 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5062 1.8990 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2523 0.5635 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 1.7735 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9103 -0.6851 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 69089 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.14 11 -0.15 12 -0.15 13 0.4 14 0.15 15 0.15 16 0.15 2 -0.6 20 0.15 21 0.15 3 0.1 4 0.09 5 -0.04 6 0.47 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 cation 1 2 donor 6 2 3 4 5 6 7 rings 6 3 4 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 12 > <PUBCHEM_CONFORMER_ID> 00010DE100000001 > <PUBCHEM_MMFF94_ENERGY> 34.5945 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.396 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410575101858778853 11471102 20 18410570657111134973 12524768 44 18191589649026961359 12897270 3 18410856542591867237 13380535 21 18339094678701165657 13380535 76 18408600357595603683 14325111 11 18410856564056407456 14614273 12 18261101959493459453 14648413 74 18049444746985636001 15775835 57 18343306980529660385 16945 1 18266741268653543141 17990270 104 18123186797069279227 193761 8 17978228257841973668 19973954 147 18195247711269641441 20645476 183 17751093594376787190 20871998 184 17983585392067400222 21040471 1 18338517559650595814 21501502 16 18339075974129089121 23235685 24 18409442617820059340 2334 1 18410575102069768932 23402539 116 18198330960832946230 23402655 69 18341316809493005717 23463225 33 18334288730719497914 23552423 10 18264772064840099023 241688 4 16898209738560227098 2748010 2 18410296904063499454 5084963 1 18130792303634460568 528886 8 18410851100836615793 53812653 166 18271522082708414096 54173680 148 17976822313478189034 63268167 104 18341616979612789153 7364860 26 18198341749928177358 > <PUBCHEM_SHAPE_MULTIPOLES> 236.1 4.36 2.12 0.6 0.73 0.81 0 -1.58 0 0.26 0 -0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 512.208 > <PUBCHEM_SHAPE_VOLUME> 128.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005701 (Hydroxymethylquinoline)
