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Showing structure for T3D2665: Pamidronate
4674 -OEChem-09042101083D 24 23 0 0 0 0 0 0 0999 V2000 -0.8485 1.4894 0.2780 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 -1.6451 0.2688 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.0608 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 2.5884 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4228 1.1387 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -1.6463 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 -2.6878 -0.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 1.9205 1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -1.9326 1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 0.4153 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 -0.0008 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.1674 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 0.2536 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -0.6694 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 1.0684 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 1.1028 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2843 -0.6493 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4243 -0.8241 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 3.5028 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 1.7885 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 -2.4179 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 -3.6483 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8051 1.2517 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9867 -0.3655 -0.6225 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 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4674 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 1.24 10 -0.99 11 0.28 13 0.27 18 0.4 19 0.5 2 1.24 20 0.5 21 0.5 22 0.5 23 0.36 24 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> 4 > <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> 13 > <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> 0000124200000001 > <PUBCHEM_MMFF94_ENERGY> -48.7227 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.986 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 10883970624569237845 13024252 1 13406787835477561580 137420 1 15072519218037035179 16945 1 18186522068458800725 20871998 184 18340215184108096086 5084963 1 18051996726401161468 528862 383 17901941946267589632 54338 74 18190185765725109336 5706482 22 18120918543525923080 81228 2 18337962310636807496 > <PUBCHEM_SHAPE_MULTIPOLES> 229.17 3.01 2.74 1.31 2.99 0.42 -0.02 -0.6 -0.26 -1.35 -0.15 -0.14 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 408.482 > <PUBCHEM_SHAPE_VOLUME> 148.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2665: Pamidronate