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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 5.6683 -1.2445 -3.0569 -0.0186 3.9375 -2.3294 2.1812 1.3146 3.6726 1.5738 0.0826 1.8029 3.08 4.2672 -1.2004 0.9832 5.2247 -3.6384 3.4426 1.3792 -4.3642 -4.4739 2.6074 -4.821 -4.9306 -5.6598 0.5136 -0.8708 1.0628 -1.7061 0.2276 -1.1568 -3.5505 2.0042 1.3 4.1675 1.9184 1.8136 -0.385 -0.4337 4.0549 3.8854 0.05 5.7264 5.0987 5.895 -3.4926 4.3992 -2.267 -3.7127 -5.2418 -5.3604 -3.9046 2.9544 -5.404 -3.9466 -4.0691 -5.5946 -6.6069 -5.9118 6.0281 -1.2772 2.1348 0.6549 -1.8023 -4.6433 -3.2926 -3.2285 -2.4669 -0.8435 4.1019 -1.9261 -1.1593 -2.2809 -2.7128 -1.5504 -2.3995 -3.0319 -2.844 -0.2015 -0.0666 -2.3041 -1.6242 0.9341 -1.0311 -2.0953 1.2155 2.1849 -0.9061 -3.3758 2.3244 -1.1982 -3.6638 -2.4703 3.3313 3.1621 4.6059 4.2674 5.7112 5.542 2.7714 -3.589 -1.5112 -3.2291 -2.3349 -4.0443 -3.7961 -2.4246 -1.3439 -3.108 0.8278 -2.0001 -0.6441 -0.371 -1.8723 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18046312419195959759 6371009 1 16756322753810963961 9777508 108 18051683357049908808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 646.57 10.22 8.47 1.19 9.34 14.41 0.04 -12.47 -1.57 -0.39 0.76 -0.2 -0.98 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1394.704 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 10 6 3 16 7 4 15 11 14 12 13 8 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.68 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.69 16 -0.15 17 0.37 18 0.3 19 -0.15 2 -0.57 23 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.28 4 -0.66 43 0.15 48 0.15 49 0.37 5 -0.84 54 0.15 6 -0.73 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 8 0.44 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 5 4 7 8 10 11 rings 6 12 13 16 19 20 23 rings 6 18 21 22 24 25 26 rings 6 27 28 29 30 31 32 rings 6 5 7 8 9 12 13 rings 33 3 3 0 0 0 0 0 1 2