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Showing structure for CHEM043610: By-Product
118473170 -OEChem-10101915103D 40 41 0 0 0 0 0 0 0999 V2000 -3.6943 -1.8789 2.0740 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.4807 -2.4244 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 0.8275 -2.1723 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.0682 2.9337 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1682 0.2046 -0.1657 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 2.2810 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1531 2.0507 -0.8678 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -1.7983 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2762 -1.2503 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -0.7207 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -2.5974 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -2.8983 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6741 -0.2992 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -1.7129 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 0.0443 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -0.4781 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -1.2243 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9805 0.1894 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -0.2731 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 0.5297 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 1.0521 1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 1.2949 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4178 1.3602 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 1.7482 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 -3.3608 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2725 -2.5160 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -3.2839 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 -3.7574 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -1.9514 -2.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -3.1174 -1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 0.0666 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -2.4486 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 -0.1378 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 -1.0541 -1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 1.1581 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 2.1865 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 2.3041 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 2.6269 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5263 0.9182 0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0930 2.2940 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 22 1 0 0 0 0 6 37 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 118473170 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 4 5 20 2 14 17 24 19 25 11 13 7 10 15 23 8 6 22 12 3 18 21 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.11 10 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.11 18 0.11 19 0.08 2 -0.11 20 0.11 21 0.11 22 0.08 23 0.28 24 0.28 3 -0.11 31 0.15 32 0.15 33 0.15 34 0.15 37 0.45 4 -0.11 40 0.4 5 -0.36 6 -0.53 7 -0.68 8 0.29 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 hydrophobe 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 1 5 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 8 11 12 hydrophobe 6 10 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 070FC1D200000001 > <PUBCHEM_MMFF94_ENERGY> 81.6182 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.826 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18335712624036793830 10366900 7 18408880754841296261 10498660 4 17917988408063324033 11578080 2 18263662709458673299 11595378 159 16298384621991189077 12403259 415 18269848647654456858 12596602 18 16443356368417412145 12633257 1 17603860126588974865 12730499 353 18272941509428617551 12892183 10 14634859843109177510 13134695 92 17985814948805005154 13544653 18 11819541675973561274 13726171 33 17968956299903618948 13782708 43 18268448969558903422 13878862 14 18048856538836443277 14178342 30 17748837336398150539 14341114 328 16733267949292122440 14528608 73 17917702496891896101 14848178 96 18342738507375118209 14863182 85 12540704691279443274 15183329 4 16128389155265053220 15210252 30 18412268350299330592 15238133 3 18129660773204847922 17980427 23 16733559337017014351 18186145 218 17774449394620219986 19377110 9 15936694864433187812 19784866 170 18041007240867575023 21033648 29 18270396213029847000 21475661 188 18271801371462518072 21756936 100 17750795648569579612 21864079 5 17846205696100719952 22122407 14 17774453676802783385 221357 26 17489312945051582752 22393880 68 17846493763957887167 23557571 272 18115890605738402723 23559900 14 17896048662796276983 2838139 119 17987789718885509233 34797466 226 17489868224905193405 350125 39 17896884253036456254 392239 28 15719955872945026780 463206 1 11455896849139021724 469060 322 17901369410143167543 474 4 18412541020386647737 495365 180 18339636725186466139 5104073 3 18040998444590093050 5252454 2 18409162212342868702 574716 61 16343695594776971208 633830 44 17988916803802074108 6442390 28 18335146448452845274 7097593 13 15865726783861137704 7808743 9 18041568030531418484 > <PUBCHEM_SHAPE_MULTIPOLES> 500.07 11.96 2.84 2.42 5.69 0.9 0.62 -9.74 -0.15 0.85 0.48 -1.66 -1.07 2.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1001.806 > <PUBCHEM_SHAPE_VOLUME> 307.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043610: By-Product
