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Showing structure for CHEM009777: Diphenyl sulfone
31386 -OEChem-10091909573D 25 26 0 0 0 0 0 0 0999 V2000 0.0027 -1.3725 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 -2.1036 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -2.1023 1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 -0.3536 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4347 -0.3351 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 0.0536 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 0.0573 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 0.0537 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 0.0583 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 0.8681 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 0.8741 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 0.8682 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1107 0.8752 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6856 1.2754 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 1.2830 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -0.2466 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5454 -0.2449 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -0.2433 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -0.2395 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 1.1866 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 1.1933 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5617 1.1872 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 1.1957 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 1.9103 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 1.9199 -0.0068 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 4 1 0 0 0 0 1 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31386 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.32 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.65 4 -0.01 5 -0.01 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 6 4 6 8 10 12 14 rings 6 5 7 9 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 00007A9A00000001 > <PUBCHEM_MMFF94_ENERGY> 25.8661 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.315 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17917704661413475641 10618630 7 8574438633669829272 11127187 94 13254799027613821909 12138202 97 17845649390862696894 12251169 10 15719111361656158220 12363563 72 9655576283778937736 12382932 28 16153707613395950581 12507560 40 16298099865516987084 12633257 1 15647321996926758833 12696612 119 15647058183124088318 12892183 10 15719111361661757773 13299463 15 14979672251425319894 13571099 52 18260823761650368991 13705890 14 14045739327009000108 13764800 53 18339374053322817915 14250199 8 16702018724776532481 15309172 13 18186522111434853917 15775835 57 18410846664035288996 17804303 29 14997120251096145129 17834072 14 13182738087933462118 1813 80 17409656450023896134 18186145 218 17917718993375905156 18522851 268 14979953691963547701 19765921 60 18341885260845618523 20281407 28 11242239749845184352 20361792 2 9655573015440499627 20653085 51 17203338826646477171 20671657 53 12319740262997916402 20871999 31 15913032249607825965 21524375 3 18410852165893825827 21713013 43 14189287201265762349 21731228 192 17749389282117253994 21731516 1 9295287257074575675 22802520 49 15985099751623427003 23382010 3 16773788220982088223 23402539 116 17632572739235681744 23402655 69 16271938090256982960 23419403 2 17402956189219894646 23557571 272 17415545773393021294 25 1 17774457009211854046 276578 36 18261111855208658178 3082319 5 15698001829319433344 4028521 119 17704352156399447537 5262128 65 15554451828975310768 549884 4 16917351402696920088 7097593 13 15719385127356639464 81228 2 17903925795973092210 90316 7 14707208777969650565 93112 12 15698001829330073849 > <PUBCHEM_SHAPE_MULTIPOLES> 300.8 6.47 1.64 1.56 0.06 0.8 0 -4.29 0 -0.01 0 0 0 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 634.481 > <PUBCHEM_SHAPE_VOLUME> 168 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009777: Diphenyl sulfone
