20230293 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 8 8 8 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 1 1 1 2 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 13 13 13 14 14 14 15 15 16 16 10 12 12 17 33 5 6 18 19 7 8 9 20 21 10 11 12 13 14 22 23 15 16 24 25 26 27 28 29 30 17 31 17 32 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 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 1.5769 0.3775 4.2057 -1.97 -0.7805 -2.7355 0.4968 -0.8272 -3.9539 1.6325 0.6435 0.3971 -2.0735 -4.7537 2.8785 1.8843 3.0017 -2.6439 -1.6885 -2.0885 -3.0655 -4.6037 -3.6321 -0.191 -2.1798 -2.9942 -2.0192 -4.1429 -5.6189 -5.1197 3.7422 1.9603 4.1044 1.8233 3.7496 -2.1496 -0.3652 0.4453 -0.9333 -0.2781 1.7733 -1.7267 0.4375 -1.6625 2.5366 2.6184 -2.272 -0.1689 -2.2873 -1.5403 0.2647 -1.1521 -1.5867 -0.123 -1.0865 -2.5603 -2.3037 3.2178 2.0378 3.2983 -2.9418 -2.8367 -1.4602 0.425 -3.3617 -3.1015 0.3152 0.3721 0.2627 -0.8837 -0.4314 0.3035 -0.2651 -0.1917 -0.1698 0.1024 -0.4454 0.1864 -0.2623 1.0027 0.2819 -0.27 0.0925 -1.4784 -1.592 0.9012 0.9654 -0.7779 -0.8049 -0.712 0.6489 -0.3526 -1.1189 1.6164 0.6415 1.6395 0.568 -0.4169 0.0903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0134B09500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.8874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.397 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18411136922294453782 108231 29 18335419084048997290 10967382 1 18195241346001482340 11578080 2 16986274362884713793 11680986 33 18341033169314992957 12553582 1 18341609355983029102 12824470 246 17604419687702612138 13140716 1 18341326678726523408 13380535 76 17694208976938557622 13533116 47 18121226635132963747 14115302 16 18046351829382792716 14787075 74 18042405897173505434 14790565 3 17905617957538445501 15042514 8 18122064204345192419 15475509 84 18130804343145717185 16945 1 18196638808179884668 19591789 44 17544760487653640812 20645477 70 18120075433267506839 20871998 22 18410291445218062425 21041028 32 18412546513538796223 21501502 16 18336554828110286716 221490 88 18408602578093630759 2255824 54 18124882519019336423 2334 1 18340759399467127556 23402539 116 17765976321223853476 23419403 2 18043504278907910957 23557571 272 18127693716975362830 23559900 14 17909819939477789018 2748010 2 18270098159421416156 3091708 16 9138052696340720017 31174 14 18265049318011663823 3312278 4 18194397788918657118 33824 294 17977664539495614323 3421961 26 18265618860987999403 458136 41 17831587839634116341 5104073 3 18197486347631460338 54173680 148 18194964028537322342 58807428 26 16683720291610923320 7364860 26 18195529422432591143 81228 2 18052250700565054005 8809292 202 18122341277038375454 9709674 26 17839455592692275006 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.24 6.42 3.83 0.78 4.37 2.82 0 -7.01 -1.51 -0.03 -0.43 0.37 -0.13 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 701.616 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 6 4 7 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.08 11 -0.15 12 0.71 13 0.14 15 -0.15 16 -0.15 17 0.08 2 -0.57 24 0.15 3 -0.53 31 0.15 32 0.15 33 0.45 4 0.14 5 -0.17 7 0.03 8 -0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 14 hydrophobe 1 2 acceptor 1 3 donor 6 1 5 7 8 10 12 rings 6 7 10 11 15 16 17 rings 17 0 0 0 0 0 0 0 1 3