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Showing structure for CHEM012982: Benzenamine, 3,3'-sulfonylbis-
11741 -OEChem-09292106293D 29 30 0 0 0 0 0 0 0999 V2000 -0.0048 0.0223 -1.5529 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -1.1984 -2.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 1.2982 -2.2316 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 1.6406 1.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -1.6817 1.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 -0.2706 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.2894 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1732 0.7963 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1566 -0.7979 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 -1.5720 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.5705 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.5619 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.5897 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -1.8066 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 1.7787 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 -0.7396 1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5651 0.6986 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 1.8147 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9127 -1.8029 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 -2.4177 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 2.4218 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 -2.8197 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 2.7814 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4433 -0.9353 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 0.8738 1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 1.4712 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 2.5847 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 -1.5313 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -2.6162 0.8168 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 6 1 0 0 0 0 1 7 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 10 2 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 8 18 1 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 14 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 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 22 1 0 0 0 0 15 17 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11741 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.32 10 -0.15 11 -0.15 12 0.1 13 0.1 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 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.65 4 -0.9 5 -0.9 6 -0.01 7 -0.01 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 00002DDD00000002 > <PUBCHEM_MMFF94_ENERGY> 52.6314 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.611 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18123470750152150491 10498660 4 12823025179425943243 10618630 7 16370717128279818826 11543360 7 9151170956554704747 11578080 2 15719661160424904452 11640471 11 15554154930681310413 12077114 3 18059857263966613721 12202030 40 17168963644108915074 12251169 10 18410855503077834771 12363563 72 15430581978465829019 12400797 292 9151184146573441126 12507560 40 18201443600968018768 12553582 1 15791731897089130850 12596599 1 16877948294971377515 12633257 1 18339079289527343907 12707595 3 14490191647802557153 12714826 92 15719663282249640783 12892183 10 18339079405491454410 13134695 92 15193627168557384996 13296908 3 15647324286127964415 13571099 52 16917072131317948621 13705890 14 11674873407752295312 13764800 53 15122955147896100135 14289901 80 18266740366546861731 15209289 33 17822010895787802714 15239191 94 15719111366009031393 15276787 5 18411136909335068683 15775835 57 15698278901959654530 16945 1 18411136905050657732 17804303 29 18261963954907952143 1813 80 16298390145282234230 19766037 51 13479134614005962673 20344682 6 9150878486456441202 20361792 2 15502370162201145519 20645477 70 15069192328212538603 20671657 53 13695583364842973398 20871999 31 8934995950349527057 21065199 12 18411136969475167395 21524375 3 15698001846499030220 21713013 43 11241970378044116321 21731228 192 17561082544172836902 21731516 1 15791726416726646142 21756936 100 17627505266421960016 22169311 14 18410293592559253369 23382010 3 10735871768321488052 23559900 14 18199490812355907334 25 1 12750420118564608388 4028521 119 12463575079661174267 474 4 13830132823037030842 5262128 65 9223237376835211762 59027123 10 9943539534787549064 7097593 13 18408884065986768546 81228 2 15793107351781126013 90316 7 18259708891462778893 > <PUBCHEM_SHAPE_MULTIPOLES> 332 7.21 1.89 1.68 0.16 0.01 -0.97 0.04 4.84 0 0.32 -0.03 -0.01 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 703.33 > <PUBCHEM_SHAPE_VOLUME> 185.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012982: Benzenamine, 3,3'-sulfonylbis-
