60397053 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 16 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 12 13 11 6 8 9 7 11 31 6 7 25 26 27 28 29 30 14 15 32 33 34 11 12 16 17 20 21 35 18 36 19 37 22 38 24 39 23 40 23 41 42 43 44 45 46 47 24 48 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 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 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 -1.5227 -1.5603 3.5353 -0.6198 1.7001 2.3104 0.4012 3.5339 4.7981 -2.5075 -1.5309 -2.5909 -2.7303 4.7358 2.3307 -3.3596 -3.5263 4.7345 2.3293 -2.1023 -3.2164 -4.2951 3.5314 -4.3785 1.5098 2.4241 2.5314 1.5968 0.0317 0.5803 -0.6572 4.6307 5.4575 5.3067 -3.5907 5.6988 1.3646 -3.3123 -3.6032 5.6701 1.3953 -1.7782 -2.8287 -1.2373 -3.7238 -3.9378 -2.3938 -4.9589 3.5304 -5.1047 -1.5835 1.0199 1.3218 2.4426 2.1866 2.0856 2.9887 -0.0681 2.0307 1.0051 1.4882 -0.3355 -2.7045 -0.7756 -0.7438 1.9457 -0.7358 -2.1585 -2.1269 -4.0789 -2.1197 1.5455 -2.8342 0.2046 1.1793 2.6484 3.1065 1.723 3.025 4.0181 2.7617 3.1035 1.9294 1.6675 -2.8346 -0.2988 -0.2534 2.9938 -1.7709 -2.7101 -2.6569 -4.5105 -4.771 -4.0395 -1.1596 -2.7963 -1.9732 2.2776 -3.9111 -0.1062 0.1708 1.9815 -0.1648 0.4091 1.2081 -0.1896 1.2605 -0.3471 0.0487 -0.1634 0.8464 -0.5388 0.9286 -0.3247 -0.5507 -0.7422 -1.4929 -0.506 -0.7319 1.1264 2.2493 -1.6963 -0.7094 -2.0717 1.5995 1.8912 -0.5311 -0.9365 2.2912 0.9322 -0.5548 0.198 -0.8202 0.9485 0.2648 -0.1716 -0.5646 -0.4577 -1.8165 -0.489 -0.8911 0.1728 1.567 1.7983 2.1065 2.7214 2.9587 -2.1467 -0.8506 -2.8172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039995FD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 72.225 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 18123220985974014907 11135609 12 18261684760891114152 12553582 1 18200047135649836248 12788726 201 17982446001694511848 13402501 40 18120942960104102499 14251757 17 18334855043384574203 14931854 50 18266455404315416774 15352361 1 18130217147679610748 20775438 99 17481662698049528351 23557571 272 17823973644412930947 23559900 14 18411412921746849248 23572383 38 18340473526686278210 312425 83 17821728338453219780 3729539 64 18263918835633315671 445580 102 18269282429183677958 463206 1 18343016675121320740 4921388 177 17822007657545815769 5309563 4 17762623188911528043 57527585 103 18124627239143804655 9709674 26 18410007766743820076 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 481.93 10.23 4.39 1.72 6.36 2.06 -0.3 1.44 4.02 0.1 -1.66 -2.4 0.14 2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 980.617 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 281.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 25 60 79 76 74 48 7 33 56 15 57 37 55 61 81 46 59 80 20 3 54 31 75 50 32 45 66 69 43 19 38 29 85 73 78 8 34 22 77 39 23 17 70 82 83 18 42 16 64 30 53 65 21 5 49 40 13 47 26 35 9 51 62 41 2 84 4 28 58 36 6 11 10 71 12 14 63 68 67 52 44 72 27 24 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.33 10 0.09 11 0.54 12 0.1 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 -0.15 23 -0.15 24 -0.15 3 -0.84 31 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 48 0.15 49 0.15 50 0.15 6 0.37 7 0.3 8 0.1 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 2 acceptor 1 3 cation 1 4 donor 3 13 20 21 hydrophobe 6 10 12 16 17 22 24 rings 6 8 14 15 18 19 23 rings 24 0 0 0 0 0 0 0 1 2