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Showing structure for T3D2666: Alendronic acid
2088 -OEChem-09032120113D 27 26 0 0 0 0 0 0 0999 V2000 1.0104 -1.5705 0.2987 P 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 1.5850 0.3049 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2794 0.0281 -1.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -1.3640 0.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -2.6403 -0.9106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 1.4347 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 2.6553 -0.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 -1.9604 1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 1.9439 1.5088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4802 -0.0435 0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.0014 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 -0.0215 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -0.0543 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 0.0089 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -0.8889 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 0.8587 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9698 -0.9723 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 0.7879 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 0.9373 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -0.8281 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -0.7707 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -2.0717 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 -3.5809 -0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 2.1590 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0419 3.6021 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 -0.9178 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4069 -0.0525 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2088 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.24 10 -0.99 11 0.28 14 0.27 2 1.24 21 0.4 22 0.5 23 0.5 24 0.5 25 0.5 26 0.36 27 0.36 3 -0.68 4 -0.77 5 -0.77 6 -0.77 7 -0.77 8 -0.7 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 cation 1 10 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 4 5 8 anion 4 2 6 7 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0000082800000001 > <PUBCHEM_MMFF94_ENERGY> -49.0657 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.986 > <PUBCHEM_SHAPE_FINGERPRINT> 12326174 3 18411409596998738815 12932764 1 18410577288825288543 14817 1 13896217977323647042 15775835 57 18058445581299648561 16945 1 18058717027395490526 20539784 86 18411138052297529337 20559304 39 18201162066241541557 20645477 70 18410564081869762967 20653091 64 18411140190985696425 20871998 22 18125159338114770439 21524375 3 17839453728607974501 5084963 1 17835211808183840316 528862 383 18337657694033459987 7364860 26 18343301457502443679 81228 2 17404288604223074225 > <PUBCHEM_SHAPE_MULTIPOLES> 249.75 4.43 2.57 1.29 6.55 0.05 0.01 -0.1 -0.63 -2.05 -0.19 -0.25 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 446.086 > <PUBCHEM_SHAPE_VOLUME> 161.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2666: Alendronic acid