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Showing structure for CHEM063413: Benzenesulfonamide, N-(phenylsulfonyl)-
75671 -OEChem-09212612213D 30 31 0 0 0 0 0 0 0999 V2000 0.9277 1.2735 0.1906 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -1.1810 0.2030 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 1.4692 -1.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 2.4198 1.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -2.2901 1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 -1.3996 -1.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 0.0783 0.9741 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 0.4876 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 -0.4736 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 -0.2641 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7908 0.2443 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 0.6109 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 -0.6479 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -0.8925 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 0.8036 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6725 -0.0175 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 -0.0887 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9543 -0.7692 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0093 0.6371 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 0.0861 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.3716 -1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0684 0.3846 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2328 1.1860 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -1.2015 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 -1.4767 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 1.3687 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4168 0.0771 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4249 -0.2163 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 -1.2585 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9983 1.0730 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 2 0 0 0 0 13 24 1 0 0 0 0 14 18 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75671 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 2 4 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 1.45 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 1.45 20 0.42 21 0.15 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 0.15 4 -0.65 5 -0.65 6 -0.65 7 -0.7 8 -0.01 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0001279700000001 > <PUBCHEM_MMFF94_ENERGY> 19.6554 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.559 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17022901285602089649 11370993 70 16487252175137567070 12107183 9 15071962852348139165 12236239 1 15985102994397497783 12592029 89 17603869970453590267 12670546 56 16630524007656073272 12760667 363 18199751337157906974 12788726 201 18340488864083479936 13134695 92 17417808473934255720 13533116 47 15626230074657210886 13544592 145 18410293601618790046 13675066 3 18410855498809247899 14004511 7 17775289373968705911 14115302 16 17968101940866150262 14251731 8 18113337500951638790 14251739 40 16343707607953089572 14251751 93 15864339212649812847 14251752 14 17748826272746531106 14386348 63 18412547604676864734 14787075 74 8934701297727401806 15099037 51 18411135839893506211 15295992 7 18340211907375103793 15375358 24 18272647978684039178 15848700 24 18131632266515792468 15848702 151 17561368344313204231 1601671 61 17895191060879574229 16752209 62 18262515884275966008 17349148 13 16343710962153800695 17804303 29 18113621222291164693 17834072 14 16343706546980154998 17834072 8 18409729547341705079 18186145 218 18341891909312535203 192875 21 17561088024767495185 19422 9 15647050473372922622 19784866 9 17604140433160326290 200 152 15482670173722074598 20233049 118 18187358826956971712 20511986 3 15769481037307029727 20645477 70 17989494026195661590 21069387 34 17060344045256516591 21279426 13 18121780534508117135 21285901 2 18272094833882641860 23175994 123 18341900692505136473 23184049 59 17917715703546981670 23402539 116 16558748992834156193 23559900 14 18343302613244402232 2637199 183 15574716889348091032 296302 2 15339121255530102157 3004659 81 17676488299112317434 3286 77 18199471141985946317 351380 180 16702582722712133624 5161694 15 18410293644051401010 5385378 56 18116999884416969155 59755656 215 18333729118325502315 633830 44 18408599279785503525 6442390 28 10881694507020591944 69090 78 17489584567198879374 7226269 152 18410004425670954416 7399639 24 17188970657786973401 81228 2 18199203801731295984 9971528 1 17847062186037325000 9981440 41 16622611063300667593 > <PUBCHEM_SHAPE_MULTIPOLES> 370.25 10.65 1.62 1.38 0.41 0.12 0.13 -0.31 0.16 -0.14 -0.29 0.02 -0.01 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 761.716 > <PUBCHEM_SHAPE_VOLUME> 210.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM063413: Benzenesulfonamide, N-(phenylsulfonyl)-
