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Showing structure for CHEM024835: Porson
131751083 -OEChem-03242315543D 54 56 0 1 0 0 0 0 0999 V2000 -5.3204 -0.8670 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 1.5270 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -0.6698 -0.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -2.8892 0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 -2.0726 -1.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 3.4071 0.9685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -3.8215 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 -3.1288 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 -2.9540 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3578 -2.4910 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 -1.7401 1.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -0.4648 0.0133 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7706 0.7987 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 0.5257 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -1.6983 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 1.5765 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 1.4774 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 -0.5579 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -1.7657 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 0.9254 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 0.4985 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -0.6373 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 2.8049 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 2.9054 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 3.5230 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 2.2072 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -1.1901 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 4.7714 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -4.3368 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -4.6086 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 -2.3893 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 -3.8874 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -3.5676 2.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 -2.6270 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -1.8201 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -3.2612 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 -0.2684 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6455 1.4501 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7457 0.5348 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3634 -0.5237 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -0.0936 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 3.4655 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 4.5567 0.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8322 -0.2041 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8577 -3.6257 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6606 3.2670 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6323 1.8261 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 2.1227 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -1.1264 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 -0.6028 -2.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -2.2398 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 5.0970 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 4.8839 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 5.4163 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 44 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 19 1 0 0 0 0 4 45 1 0 0 0 0 5 15 2 0 0 0 0 6 23 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751083 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 11 5 6 10 9 2 7 4 8 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.68 10 0.06 11 -0.14 12 0.34 13 0.14 15 0.45 16 -0.14 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.28 28 0.28 3 -0.36 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.45 5 -0.57 6 -0.36 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 11 14 18 19 21 22 rings 6 16 17 20 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 998 > <PUBCHEM_CONFORMER_ID> 07DA5CAB00000003 > <PUBCHEM_MMFF94_ENERGY> 124.5816 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.681 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18049716313752746403 1100329 8 18337103445678551225 11513181 2 16540184086538283364 12156800 1 12053927571890792243 12553582 1 18411688886232728103 12788726 201 18339652118164248870 13122387 1 17041469515454005067 13140716 1 18195518208283836457 13583140 156 13071815493774226842 14114206 34 18338507564998175933 14117953 113 16533964604636997575 14178342 30 17977084783192447130 14289585 56 16809566140973070982 14363568 33 18338247067221980515 14765038 42 18198083519451727169 14787075 74 18266177417010775756 14790565 3 18409740547449925473 14931854 50 18334013873871172895 15420108 30 17400355651737317818 16752209 62 18196638610969935741 19319366 153 18113614633659151027 19591789 44 18336266829494796467 20775438 99 17406521059774234263 21141583 151 18411705417065887334 21634736 98 18408605842458569494 22907989 373 17682444439071636142 23419403 2 16615378501319592836 23559900 14 18194667190637024688 238918 7 17046542129360164912 2748010 2 17111013097466043704 3380486 77 15804635487055049161 352729 6 17547279009400361777 392239 28 18340749495441251456 484985 159 14903152586126186750 5047190 48 16176790030450117665 5171179 24 17406561784569075440 7226269 152 18117552049702033704 > <PUBCHEM_SHAPE_MULTIPOLES> 541.01 7.22 5.68 1.37 1.16 2.68 0.17 -2.23 3.53 0.34 -2.37 -0.86 -0.32 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 1154.309 > <PUBCHEM_SHAPE_VOLUME> 300.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024835: Porson
