68279883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 9 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 -1 5 1 1 2 3 4 4 4 5 6 6 7 7 8 9 10 10 11 12 12 13 13 9 5 5 6 17 18 8 7 8 9 12 10 11 11 14 15 13 16 19 20 1 1 2 1 1 1 1 1 2 2 1 1 1 2 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 -2.7862 3.0629 3.1904 0.5069 2.5434 0.1654 -1.1722 1.17 -1.5055 0.8367 -0.501 -2.2474 -3.2634 1.6081 -0.7607 -2.1962 -0.2102 1.4748 -4.0091 -3.3633 -1.4511 0.3486 0.1701 2.0612 0.1019 0.6894 0.2964 -0.2688 -1.0548 -1.62 -2.0131 1.2712 1.4689 -2.3787 -3.065 1.9003 2.7692 2.3513 2.2308 0.8842 0.1088 -1.1789 1.0055 0.2169 -0.0656 0.1211 0.1632 -0.0157 0.0687 -0.1104 -0.068 0.3078 -0.5535 -0.2179 -0.1414 1.1936 0.2937 0.1856 -0.3533 -1.4616 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411DE4B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.3722 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18410855507752714543 12138202 97 18334009459103312143 12423570 1 12175084140702311043 12524768 44 18126574409727209719 13380535 21 18267600030358835843 13380535 76 18337946788641103123 14325111 11 18410293588232630792 14897335 6 18338507530902070119 15775835 57 18186806863424320676 16945 1 18339080517999156171 193761 8 17979070810277192897 20645476 183 17968392207440728790 21040471 1 18411420574813841010 22802520 49 17916322544968404414 2334 1 18411422782517065683 23402655 69 18197481949722079421 23463225 33 18262233318345881146 23552423 10 17613155582409938294 23559900 14 18272378551718146756 2748010 2 18340779134646777831 369184 2 15123521331943908426 5084963 1 17987525968668740067 528886 8 18339637850077000921 53812653 166 18343576330850566049 6333449 129 18343017796118126561 7364860 26 17983571901633437814 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 238.56 4.53 2.02 0.77 0.5 0.46 0.06 -1.51 0.39 -0.82 0 0.33 -0.11 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 503.627 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 134.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.19 10 -0.15 11 -0.15 12 -0.18 13 -0.3 14 0.15 15 0.15 16 0.15 17 0.4 18 0.4 19 0.15 2 -0.52 20 0.15 3 -0.52 4 -0.9 5 0.91 6 0.1 7 0.03 8 0.13 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 13 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 6 6 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 1