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Showing structure for CHEM008027: Dinoterb acetate
76666 -OEChem-10091916373D 34 34 0 0 0 0 0 0 0999 V2000 -1.9284 -0.2937 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -3.6473 -0.3058 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6177 -2.7277 -0.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0856 1.2675 0.3733 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2623 -0.9201 0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2114 -0.3649 1.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -2.6378 -0.3792 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5740 0.1269 0.2656 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8129 2.3041 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 1.0239 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 3.4555 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 2.6933 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 2.1691 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5806 -0.1967 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 1.1678 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 -1.3470 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1726 0.0177 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -1.2398 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6703 -0.3738 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -0.4769 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 4.3299 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 3.8264 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 3.1719 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 2.7529 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 3.6796 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 2.0021 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 3.1637 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 1.6215 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9408 1.7564 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 2.1327 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -2.1348 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6215 0.4762 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -1.2729 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2843 -0.7338 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 19 2 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M CHG 4 2 -1 4 -1 7 1 8 1 M END > <PUBCHEM_COMPOUND_CID> 76666 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.23 10 -0.14 14 0.08 15 -0.15 16 0.13 17 0.13 18 -0.15 19 0.66 2 -0.52 20 0.06 3 -0.52 30 0.15 31 0.15 4 -0.52 5 -0.52 6 -0.57 7 0.91 8 0.91 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 acceptor 4 9 11 12 13 hydrophobe 6 10 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 00012B7A00000001 > <PUBCHEM_MMFF94_ENERGY> 89.2666 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.836 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18189075143581629329 10967382 1 18410854408056366230 1100329 8 18124036986198905011 11132069 177 18270961349079163770 11578080 2 13298364564328853153 11680986 33 17905893574046758807 12390115 104 18129396938070979896 12423570 1 11174068972530208557 12507560 14 18340211907258896275 12553582 1 18264768938414988132 13132413 78 18050854608629211284 13140716 1 18195242445850817866 13172582 1 18339930431923469939 13380535 76 17975122146078140444 14223421 5 18121220878789492611 14614273 12 18191021197078392621 14648413 74 17689997834471982514 14787075 74 17388267998415376794 14790565 3 18338531818710884549 15042514 8 18337951298404749986 15309172 13 18413111645161654090 15490181 8 17688576170132158036 15852999 172 17827060823618331173 16945 1 18270414870051022476 193761 8 17906734696083892567 19591789 44 18268435629247401102 20028762 73 17914058857145160975 20510252 161 18343016671090253584 20600515 1 18342747359149825165 20871998 184 18336547118596641052 21029758 27 18188499080491627853 21160774 45 18410848888902117181 21501502 16 17978230452622886099 22182313 1 18194970642697352775 23184049 59 18339933704910102289 2334 1 17762619886139069638 23402539 116 18343009008514955375 23419403 2 15737604962673082613 23493267 7 17822561703625967641 23557571 272 17983307203442180692 23558518 356 17756433655806680461 23559900 14 17977092471284276154 2748010 2 18194406593406266438 3250762 1 17833555591732815999 350125 39 18267873778868521166 352729 6 18193266395812147884 43471831 8 18264769865838299826 589210 1 17906176148545705099 6992083 37 18268440211613275267 7364860 26 17475787659349770214 7471813 234 17123655230480797383 81228 2 18339639061695654202 90316 7 18263905778779683768 > <PUBCHEM_SHAPE_MULTIPOLES> 366.41 5.25 3.78 0.99 3.39 0.26 -0.2 0.3 -1.32 -0.88 0.88 -0.62 -0.31 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 774.573 > <PUBCHEM_SHAPE_VOLUME> 205.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008027: Dinoterb acetate
