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Showing structure for CHEM045563: 1,3,5-triisopropyl-2,4-dinitrobenzene
3020492 -OEChem-10101916323D 43 43 0 0 0 0 0 0 0999 V2000 -3.3314 1.3653 0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4339 -0.5332 -0.0008 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7651 2.9036 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8967 1.5952 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1257 1.7042 -0.0002 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5806 0.3834 -0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 0.2243 1.0326 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -1.3086 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 -0.6555 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 2.4761 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1272 0.6875 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 0.0346 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 -2.4039 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9431 -1.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -1.6535 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4236 2.8569 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 2.8567 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -3.2836 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 -3.2819 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -1.8572 1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 -1.8570 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 3.3286 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -2.2532 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 -0.3813 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -2.6995 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 2.0317 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2205 3.5917 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 3.3672 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 3.3655 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2189 3.5924 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7791 2.0313 1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -3.7955 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 -4.0578 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -2.6801 -2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8927 -2.6772 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -4.0564 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -3.7936 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -1.2692 2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 -2.1146 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7686 -2.7964 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7691 -2.7961 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 -2.1145 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1314 -1.2688 -2.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 M CHG 4 1 -1 2 -1 5 1 6 1 M END > <PUBCHEM_COMPOUND_CID> 3020492 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.52 10 0.14 11 0.13 12 0.13 13 0.14 14 0.14 15 -0.15 2 -0.52 25 0.15 3 -0.52 4 -0.52 5 0.91 6 0.91 7 -0.14 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 3 10 16 17 hydrophobe 3 13 18 19 hydrophobe 3 14 20 21 hydrophobe 6 7 8 9 11 12 15 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> 002E16CC00000001 > <PUBCHEM_MMFF94_ENERGY> 178.2928 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.91 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18194682570703518597 11578080 2 16952806143441519358 11680986 33 18338522928486368433 12553582 1 18411419535622062163 13140716 1 18050286169670773059 14022347 108 17761792662500801699 14178342 30 18410847750778352200 1420 336 17978792307370280875 14223421 5 18408890646040488539 14790565 3 17615713038510717717 15042514 8 17688873038767783251 15309172 13 17834118919833179123 16945 1 18338799034369135943 193761 8 18410856516916969925 19591789 44 18050296052347997894 20028762 73 16831239069645318831 20645477 70 18267015245092706687 20739085 24 17973187276665887849 20905425 154 18341335479035066878 21421861 104 18261114058632629947 21501502 16 18338792308624423715 21524375 3 17979637054433756330 23184049 29 18120933897907710922 2334 1 17618222149112947199 23388829 49 18340761649919026039 23419403 2 17324020072049937134 23557571 272 17336465238645425550 23558518 356 18261677068678591745 23559900 14 18337100246033696329 2748010 2 18267584611120333679 34934 24 18266172833953239686 350125 39 18265622163295948169 352729 6 17186160310440582709 589210 1 18411139095763540203 7364860 26 18341895194656639327 7832392 63 18268148660701206327 81228 2 17691686684195304458 9709674 26 18339361855811304535 > <PUBCHEM_SHAPE_MULTIPOLES> 398.73 4.95 4.46 1.08 3.1 1.51 0 -0.51 0 -2.03 0 0.12 0.34 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 838.46 > <PUBCHEM_SHAPE_VOLUME> 226.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045563: 1,3,5-triisopropyl-2,4-dinitrobenzene
