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Showing structure for FDB022179 (Indoxyl sulfate)
10258 -OEChem-09232115593D 21 22 0 0 0 0 0 0 0999 V2000 -2.9905 -0.1512 0.0098 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -0.6819 0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -1.5266 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2026 0.6482 -1.1826 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 0.3793 1.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 1.9237 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 -0.3050 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 0.8587 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 0.0992 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3742 1.4748 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -1.5530 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 0.8367 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 -1.5903 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 -0.4126 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 2.8961 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 2.1867 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -2.4790 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 1.7530 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -2.5500 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -0.4650 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8273 -1.4132 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 9 1 0 0 0 0 3 21 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 9 10 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10258 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 1.67 10 -0.3 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.25 20 0.15 21 0.5 3 -0.68 4 -0.65 5 -0.65 6 0.03 8 -0.15 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 5 6 7 8 9 10 rings 6 7 8 11 12 13 14 rings > <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> 0000281200000001 > <PUBCHEM_MMFF94_ENERGY> 22.7043 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.745 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18413389834688719838 10980938 120 18410574011290617510 11132069 177 18411973663870445482 11471102 20 18409725166686131316 11543360 7 15719690808885009582 11769659 78 18409444752518902378 11806522 49 18339921640120426143 12032990 46 18410858737510118006 13296908 3 18334293145550336607 13571099 22 18410848841815758389 14144814 61 18343584036021816867 14251717 144 18410853291296609230 14252887 29 18060146431430373950 14576447 43 18199459042583539103 15219456 202 18261106365918771940 15375462 189 18335143063706957683 15477762 27 18338515347526323071 15501101 241 18408604777296409812 16945 1 18410855473335122384 17844478 74 17894917312754731485 18186145 218 18408889511958008790 19422 9 18272375277787495959 200 152 18131061680469143735 20201158 50 18334294253715358498 20279233 1 17894910728548728707 20281407 28 18335983094932745336 20281475 54 18412267203209895358 20645477 70 18337946792714739071 20871998 22 18199476467508334918 21501502 16 18266744567531519288 21501925 9 18412819209470569562 221490 88 18191592062540599659 23402539 116 17967805038335244430 23402655 69 18410568470666813445 23463225 33 18411983542158037174 23559900 14 18192420884555950842 2748010 2 18194675969787301220 53428517 54 18411136931052725646 581208 293 18411416233023735544 77492 1 17703791422543123009 8809292 202 18186808005922759291 > <PUBCHEM_SHAPE_MULTIPOLES> 263.5 6.79 1.69 0.77 3.02 0.01 -0.04 -1.85 0.01 -0.51 0.04 0.56 0.07 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 561.43 > <PUBCHEM_SHAPE_VOLUME> 148.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022179 (Indoxyl sulfate)