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Showing structure for CHEM042980: acediasulfone
66451 -OEChem-10191918353D 35 36 0 0 0 0 0 0 0999 V2000 1.8292 -1.7594 0.2619 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -2.6525 -0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -2.2581 1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 1.3728 1.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 0.9551 -1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7484 0.1558 -0.5005 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 2.8898 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -1.1886 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -0.3942 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -0.7728 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -1.1726 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -0.2992 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -0.3238 0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6777 -0.7236 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 0.3511 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -0.0487 -1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 1.4420 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2944 1.0422 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 1.7874 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 0.6056 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9201 0.9917 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -0.7747 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 -1.4923 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.0005 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1025 -0.7076 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 0.1033 2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 -0.6086 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 2.0158 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 1.3025 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 0.1590 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 1.4890 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 -0.1944 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7471 3.4316 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 3.1415 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6588 1.6154 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 21 2 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66451 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 1.32 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.65 20 0.43 21 0.66 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.4 33 0.4 34 0.4 35 0.5 4 -0.65 5 -0.57 6 -0.87 7 -0.9 8 -0.01 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 4 5 21 anion 6 8 10 11 12 13 14 rings 6 9 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0001039300000001 > <PUBCHEM_MMFF94_ENERGY> 56.6302 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.896 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17917149498061039064 10554248 39 17700684070520471365 10670039 82 17131843014589693249 11796584 16 9727340326162492565 12596602 18 15646774487855721773 12633257 1 16009312127480888812 12670543 26 14979961341980361705 12730499 353 18411147926042779867 12892183 10 14780085546930484508 12895836 83 17775001344560847365 12954195 1 12966586209615516579 13955234 65 18042685005264891347 14123256 34 9799419944249499200 14170010 4 18340201887512236098 1420 369 11241965975560322921 14211702 104 9438530520384408781 14251740 57 13045933573866185024 14251764 30 11964209828641771408 14251764 38 18118958084176729709 14251764 75 17606696978369206956 14341114 328 15936693778333839764 14366163 111 17846497032364416457 14461889 52 17894921758557677467 14528608 73 17846776304529436229 14774955 27 18411697690604383733 15183329 4 13038914313573061329 15188451 53 11819267884613948973 15210252 30 18341050808877897824 15342168 16 18335982047029342646 15475509 8 14261364548358931875 17349148 13 11602823463161826363 17857418 61 10809348836820073537 1813 80 17698452027293369942 18222031 100 10303817587829201440 18335252 114 18343578521547942908 193927 3 8862946116774294245 20369508 70 12103841242142050310 20388580 30 10735878391604442810 20567600 234 17530971306461448125 21618674 25 18040998444595315315 22061861 79 11383827152600158145 2215653 11 12895067410534599213 23559900 14 17386299683212341347 270888 7 18265895933671080980 2838139 119 18411975845561299421 2916195 48 18040152903722622857 3472631 163 18272089460836544644 34797466 226 18343308033561370367 4340502 62 17894353267795731107 465052 167 9583516546679079313 474 4 18408604790117793752 495365 180 18113900411976645787 4990 188 14045731609068924215 5104073 3 17894628183946002442 5374978 207 15068344492756379871 56616090 13 18341329002150485904 5718773 13 10519444978212360340 59682541 52 17060075730793155724 633830 44 18409726300953448310 76465 3 9295298243690719542 8988823 20 11891346369198855015 960060 61 13614239308439559648 > <PUBCHEM_SHAPE_MULTIPOLES> 402.58 13.87 2.27 1.43 18.29 0.07 0.02 -12.85 -0.39 -2.83 0.07 -0.3 0.21 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 846.046 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042980: acediasulfone
