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Showing structure for T3D3804: Captan
8606 -OEChem-10191916243D 24 25 0 1 0 0 0 0 0999 V2000 4.6981 0.2247 -0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.7181 0.8296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -1.1629 1.2097 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.1334 -1.3203 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 2.1104 -0.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3472 -2.4390 0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -0.1546 -0.4315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 0.5631 0.8332 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5060 -0.9485 0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6796 1.3603 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5308 -1.3580 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 0.9790 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 -1.3103 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 0.8006 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.4098 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0566 0.1604 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 0.7377 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7071 -1.4606 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 2.3984 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 1.3963 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -2.3393 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0491 -1.5022 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6091 1.4193 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 -0.7347 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 5 12 2 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8606 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.29 10 0.14 11 0.14 12 0.57 13 0.57 14 -0.29 15 -0.29 16 1.1 2 -0.29 23 0.15 24 0.15 3 -0.29 4 -0.22 5 -0.57 6 -0.57 7 -0.13 8 0.06 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 5 acceptor 1 6 acceptor 5 7 8 9 12 13 rings 6 8 9 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000219E00000001 > <PUBCHEM_MMFF94_ENERGY> 20.1996 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.479 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18335975415906065363 11132069 177 18343295959759506592 12011746 2 18411700993682310260 12491281 212 18411987927266821241 13571099 22 17530960272178755162 14289901 80 16917068866926519103 14993402 34 18334856146990553092 15536298 74 18201435938962971984 15775835 57 18335425647201611112 16945 1 18200882781518836427 18175812 5 17917713530225016604 18186145 218 18413102874827970549 200 152 16630528431551561324 20528008 55 18341047505836205492 20645476 183 17749962174967782286 21501502 16 18194681471170805002 23402539 116 18272083911495724358 23419403 2 16258062416575221508 23463225 33 18261108547878105330 23532345 42 18337945813546325064 23557571 272 17346607399891714607 23559900 14 17846503591175220422 2748010 2 18266192779870922759 296302 2 16515686654154721822 3286 77 16057161709680372226 57812782 119 17561083617961912520 69090 78 17846778528889959727 7364860 26 18126851486489013550 74978 22 18115595992160847380 > <PUBCHEM_SHAPE_MULTIPOLES> 322.01 7.08 1.93 1.11 2.48 0.09 0 -0.81 0.6 -0.12 -0.26 0.53 0.01 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 634.004 > <PUBCHEM_SHAPE_VOLUME> 193.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3804: Captan