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Showing structure for CHEM008067: Methyldymron
92326 -OEChem-10091909213D 40 41 0 0 0 0 0 0 0999 V2000 -0.1056 0.2244 1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 1.5841 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6349 1.2007 -0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 1.4505 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -0.0033 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 1.9729 1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9038 2.3416 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -0.4166 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 -0.8303 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 0.9424 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -1.7381 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -2.1519 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 0.1942 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -2.6058 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 2.4731 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -1.1192 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 0.6183 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -2.0865 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -0.3491 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6247 -1.7015 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 2.9157 1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8403 1.2835 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 2.2037 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 3.3872 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 2.0213 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 2.3086 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.9796 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0310 0.2271 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -0.4988 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -2.0906 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.8261 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -3.6340 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 2.2652 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0801 3.1379 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 3.0193 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 -1.4524 -0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 1.6585 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.1400 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0057 -0.0498 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4007 -2.4547 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92326 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 6 12 11 14 2 5 10 15 4 3 9 7 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.57 10 0.69 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 27 0.37 28 0.15 29 0.15 3 -0.48 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.44 40 0.15 5 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 donor 3 4 6 7 hydrophobe 6 13 16 17 18 19 20 rings 6 5 8 9 11 12 14 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> 2 > <PUBCHEM_CONFORMER_ID> 000168A600000001 > <PUBCHEM_MMFF94_ENERGY> 84.4518 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18050854608766504175 10759866 29 18263933296550668886 1100329 8 16466709664699491127 11405975 8 18411984629096292017 116883 192 18336548231061710061 117890 22 18412830200445094623 12506688 2 18271526390734340754 12596602 18 15554440842807877643 12616999 72 18189623911167839692 12633257 1 18271537390166775787 13533116 47 18273498996605267947 13583140 156 17916852608336550297 14178342 30 18056765317052317586 14251705 54 18342459205688814790 14790565 3 17761497293115439324 14866123 147 16975906749185539267 15099037 8 18411423886276051777 15196674 1 18409730690383468847 15352361 1 18339079285401720422 15422964 175 18056759823952877758 17492 89 18408324388783336451 1813 80 17458348567699600037 18186145 218 16732979855886729913 19141452 34 18412827958967687403 20281475 54 18411985775704730249 20403669 9 18410575046341221887 20600515 1 17909549459353274492 20626108 58 18114454549331811202 20645477 70 18335983150777986619 221490 88 18336272305261815106 23184049 29 18410575050371944932 23557571 272 17894903053542670677 23559900 14 18409726257449731316 3004659 81 18333733519906935727 3060560 45 12685091471580782112 314173 41 18337958887432185134 5104073 3 18341619243741095219 5309563 4 17039799932949900459 633830 44 17167861980723765721 6823239 73 17987816119880504198 7399639 24 18195512903910178464 8988823 20 17632284722991948785 9709674 26 18335424599055887755 > <PUBCHEM_SHAPE_MULTIPOLES> 395.76 9.21 2.99 1.05 7.08 0.03 0.07 4.53 0.67 -1.66 -0.49 -0.75 -0.21 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 841.104 > <PUBCHEM_SHAPE_VOLUME> 220.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM008067: Methyldymron
