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18264468638533335205 13540713 4 17896324602457000309 13540713 5 18201711809513529877 13782708 43 12396836949493288528 138480 1 18049433748033599654 14028597 1 17917161506674178512 14114211 68 17900015710040347742 14363568 33 18192723236867455906 14400156 96 18262819367420300217 14790565 3 18410014368678629708 14866123 147 18267307723579833570 14955137 171 17979651030557946463 15042514 8 17182216358306678150 15230672 131 18335707178952309356 15439362 3 18263351517255426373 15927050 60 18413114969440104030 16067690 210 16271927069433972008 19591789 44 18337102497107918150 19611394 137 17898585180883243426 21120745 212 16823080701840636820 21133665 82 18341336699971791796 21796203 349 17763214373963993299 25147074 1 18059284393171612269 283562 15 17981881149481852831 350125 39 18266178520648091235 3680242 22 18336257960825141496 5265222 85 18191886693878091636 79837 15 18121781892066169690 9981440 41 18263916803559741163 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 615.14 10.14 7.08 1.43 1.21 10.01 -0.17 -11.14 -1.93 8.79 -1.83 -1.99 -0.64 -2.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1325.262 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 342.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 12 31 9 19 17 21 32 28 16 22 20 14 26 8 18 13 29 2 15 6 23 11 3 10 5 24 27 7 30 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.57 10 0.22 11 0.22 12 0.3 13 -0.16 14 0.48 15 -0.33 16 -0.1 18 0.63 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 -0.15 27 0.33 28 -0.15 29 0.08 3 -0.57 30 0.27 31 0.27 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 47 0.15 5 -0.51 51 0.15 54 0.15 55 0.4 6 -0.66 7 0.05 8 -0.81 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 cation 4 5 9 10 11 rings 5 7 13 15 17 21 rings 6 17 21 24 26 28 29 rings 6 6 9 12 13 14 15 rings 32 1 1 0 0 0 0 0 1 1