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17686049501381602890 11421498 54 18334858341756121958 11763715 3 18119843306768435703 12788726 201 18187358835451766083 133893 2 17976839893248401401 1361 2 18051981612564493852 13690498 29 18123775070224329166 13782708 43 18201726154456943966 13911987 19 18045521947475422348 15200665 1 18048323237121250785 15664445 248 18339357594860634636 1813 80 18338236076474412239 20587220 46 15828544895740124383 20739085 24 17835782463756632375 20775438 99 17906973393371478437 23559900 14 18195518191135654478 340366 18 17615409156250864662 3737641 26 18271536341957950355 4017518 198 17187289504952423676 4409770 3 17909549454921176559 469060 322 18338809986646640920 57527585 103 17197438641346927247 57527585 21 17534946027757587788 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 747.55 9.67 6.08 2.3 1.07 4.69 -1.01 -8.79 3.09 2.39 1.82 0.15 -0.05 1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1648.975 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 400.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 25 17 13 23 14 10 22 3 18 20 24 15 9 8 12 16 19 11 5 21 4 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.18 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.14 17 0.33 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.14 23 0.49 24 0.05 25 0.03 26 0.03 27 -0.15 28 -0.14 29 0.27 3 -0.68 30 0.27 31 0.08 32 0.62 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.37 63 0.37 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 17 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 17 20 23 26 rings 6 13 16 18 21 24 25 rings 6 21 25 27 31 33 34 rings 6 28 35 36 37 38 39 rings 39 6 5 1 0 0 0 0 1 420