2250116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 9 9 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 23 23 23 8 10 17 23 13 34 6 8 9 10 24 8 10 11 14 15 12 25 13 16 17 20 26 21 27 18 28 19 19 29 30 22 31 22 32 33 35 36 37 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 7 8 10 11 12 25 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 -0.1773 -0.8301 4.5557 2.6626 -2.0694 -2.2322 -0.0448 -0.7151 -3.0967 -1.0384 1.2802 2.2857 2.9454 -2.8242 -4.4172 2.5846 3.9038 3.5432 4.2028 -3.8582 -5.4511 -5.1716 3.9624 -3.1422 1.6762 -1.8424 -4.6857 2.0799 3.776 4.9488 -3.6423 -6.4741 -5.9767 2.0043 3.9075 2.9627 4.5905 -0.7348 3.8503 -1.5269 0.3588 0.6076 1.9712 1.6339 0.3217 -0.3211 2.67 1.8452 0.8425 0.131 -1.661 0.0713 0.5989 -0.8242 -0.3563 -1.0678 -2.5959 -0.8636 -2.1972 -2.7536 2.3673 2.8475 -2.061 1.0958 1.1444 -0.5462 -1.81 -3.6349 -0.554 -2.9251 1.0646 -3.459 -2.5784 -3.1871 -0.4572 0.5286 1.1742 1.8601 0.0496 0.339 -0.0074 -0.1802 -0.0017 0.3233 -0.1322 -0.4578 0.5444 -0.3005 0.2457 -1.7984 0.206 -2.1366 -1.1344 -0.3512 0.195 -0.1034 1.5952 0.533 0.0169 -0.5058 0.4821 -2.5923 -3.1803 -1.4055 -0.5836 0.3879 -0.1428 1.9585 0.7598 2.0052 2.3782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022558400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.643 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 17751345201856152874 10763959 59 11959194994028512738 10928967 22 18337120071840631475 11578080 2 17822833313728139900 11720765 8 13047593841146134360 11796584 16 18411985723748326655 12363563 72 18341621455158537637 12403259 118 11239730630056687631 12549972 3 16340615631227307328 12553582 1 18412833503396089287 12788726 201 18337967709104938272 13009979 54 18189899712951441250 13140716 1 18343865506883629585 14178342 30 18196370312847309614 14848178 96 8358000860896074983 15042514 8 18340207367410308385 15342816 4 18410582815825940140 15537594 2 18262252074389065003 15664445 248 18123477334654519892 15842332 3 18043272157828211844 15885798 251 18341898515030395021 16752209 62 18261672588890538745 1813 80 18339928211710610997 18222031 100 18201722907397701871 20403669 9 18342741831853806999 21033648 29 16487258746870026779 21250096 35 18409728499717974347 23366157 5 17975978983970588909 23503958 8 18265605482032685498 23557571 272 17845663533894590500 23559900 14 18130518495164025493 238 59 15140675861121413088 239999 70 18200039563791136452 25222932 49 18123750026253954838 2838139 119 9365331663505190258 3004659 81 18261398866134560526 314173 41 18267592479769120557 335352 9 18413394246437986093 3680242 22 18409455778143472403 463206 1 18334291019610948363 5104073 3 18129390465844824499 7164475 11 18187080616239912804 7970288 3 18410008849192558427 960060 61 17603586369547091615 9709674 26 17980204407293113127 9841814 1 18269842071695672777 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.89 10.93 3.16 1.36 5.95 1.28 0.2 -9.21 -0.15 1 -0.95 -2.35 -0.41 -1.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 964.938 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 237.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.57 10 0.62 11 -0.18 12 0.03 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.53 5 -0.18 6 -0.43 7 0.03 8 0.62 9 0.12 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 5 6 7 8 10 rings 6 12 13 16 17 18 19 rings 6 9 14 15 20 21 22 rings 23 0 0 0 1 1 0 0 1 11