60184248 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 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 69 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 20 20 21 22 22 24 24 25 25 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 20 53 21 23 27 32 10 14 21 16 17 23 15 19 45 23 29 54 10 11 12 13 34 35 15 18 16 36 37 17 38 39 15 20 40 41 42 43 44 19 22 24 46 47 25 26 48 27 49 28 50 51 27 52 30 55 56 31 57 58 59 60 61 33 62 63 64 65 66 67 68 69 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 5 20 15 40 2 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 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 69 -4.9133 -0.5095 5.0774 -2.1531 -1.5523 3.1133 -3.0846 5.1416 0.1897 -0.4085 -0.9696 1.1007 1.0418 -2.7451 -2.2664 2.3673 2.3405 -1.0068 -2.3444 -3.6122 -1.4797 -0.0421 4.4839 -2.7616 -2.6711 -0.4442 -1.7859 -2.4421 6.5523 -3.639 6.8187 -3.5434 6.1478 0.3555 -0.79 0.5484 1.4153 1.3137 0.4548 -3.3396 2.1318 2.9879 2.8915 2.1338 -4.0835 -3.2151 -3.697 1.0147 -3.8189 -2.8197 -3.5614 0.3078 -5.4497 4.6751 -1.5659 -2.2234 6.9337 7.0723 -4.5254 -3.429 -3.8704 6.4654 7.9002 -3.6556 -4.1261 -3.9241 6.4167 5.0572 6.4667 1.0477 4.2083 0.0109 -5.8742 2.2031 0.8032 -1.1473 0.751 0.3785 1.7408 -0.5593 -0.1904 0.5944 1.3181 -0.0929 0.6368 1.3698 -1.9644 -2.3004 1.5311 3.4496 -2.9909 0.4867 -3.6014 3.8606 -4.2964 -4.5963 5.2301 0.487 5.7277 -0.9193 -6.1171 -1.1853 2.5211 1.6315 -0.2627 -1.2097 -0.3829 1.1035 1.5314 1.6378 0.154 1.3801 2.4155 -1.0865 1.0126 2.5971 -2.7871 -3.7674 3.1288 3.8827 -5.0781 1.1973 1.189 5.2041 5.9651 1.2331 0.6339 5.8122 6.7143 5.0443 -1.661 -1.0616 -7.1839 -5.916 -5.5711 -2.1824 -1.1436 -0.4545 -1.3653 0.13 -1.7641 0.7946 -0.4243 -0.8126 -0.0016 0.4053 -0.7351 -1.2369 -0.4204 -1.8534 0.5421 -0.3994 -0.2906 -2.0624 0.3022 -0.1287 0.109 -1.64 0.2051 -0.0219 -0.7903 0.4156 1.0341 0.2852 0.496 1.6493 0.5817 2.4476 1.1049 0.9994 2.4451 -1.2834 -2.261 -2.7989 -1.6102 0.964 1.3171 0.4941 -2.44 -2.8243 1.2412 0.0507 0.141 -2.5197 -1.8771 -0.1635 0.5817 1.8353 0.3969 0.3616 -2.1623 1.186 2.3093 0.8645 1.2872 -0.3711 1.8109 2.8723 3.2707 0.3788 1.211 1.2195 0.094 1.8693 2.8082 2.3637 3.1951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039656B800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.4412 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.222 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18412825767943939144 10622 236 17750219478581051994 1100329 8 18194980758199811915 11049842 53 18048623451156039830 11135609 149 17258476268648575023 11136131 41 17903363602735132081 11297750 10 17832699446385546879 12293681 160 18268407115323481341 12988421 55 18050280376119119260 13140716 1 18196664101295246181 13540713 5 17480845439125185397 13955234 65 17330294774572860785 140371 6 18341908414703685765 14565420 104 17695642753039905697 14844126 61 18261951950601045290 14866123 147 18263078967658775083 15042514 8 18263645224203946142 15361156 5 18130510825186118876 15878777 1 17541987424496511117 15927050 60 17909283390270910117 19319366 153 17837785425966563729 20642791 105 18115022026070220335 21639891 77 18266177421463543763 283562 15 18341326683475515549 3383291 50 18336822000825264098 3633792 109 17972858285980711381 4144715 1 18342177766026767672 4409770 3 18260823843571557943 463206 1 17610622291073813250 6058803 2 18114758130774668316 6679774 75 17537465941174381098 6697151 62 17837479018789102775 70251023 43 17538845093489975163 7970288 3 17755860076073745106 79837 15 18338240358203417490 9981440 41 18263082111336907049 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 635.72 11.02 8.74 1.81 25.9 6.28 -0.19 -3.09 -4.01 -16.9 -6.76 0.69 -1.42 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1342.25 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 354.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 20 25 16 15 9 6 24 7 17 10 18 4 13 19 26 23 8 14 22 27 21 12 3 11 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.68 10 0.3 11 -0.18 14 0.48 15 -0.33 16 0.3 17 0.3 19 -0.15 2 -0.57 20 0.28 21 0.57 22 -0.15 23 0.69 24 -0.15 25 0.06 26 -0.15 27 0.08 29 0.3 3 -0.57 32 0.28 4 -0.36 45 0.27 48 0.15 49 0.15 5 -0.66 52 0.15 53 0.4 54 0.37 6 -0.66 7 0.03 8 -0.73 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 7 cation 1 7 donor 1 8 donor 5 7 11 15 18 19 rings 6 18 19 22 24 26 27 rings 6 5 9 10 11 14 15 rings 6 6 9 12 13 16 17 rings 33 1 1 0 0 0 0 0 1 2