3050111 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 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 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 23 23 23 21 23 8 9 36 17 19 5 6 7 24 8 11 25 9 26 27 10 28 29 30 31 32 33 12 34 35 14 37 13 38 39 15 16 40 41 17 18 19 42 20 21 43 44 22 45 22 46 47 48 49 1 1 1 1 1 2 1 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 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 4 5 6 7 24 1 1 5 4 11 8 25 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 -2.609 5.7461 -3.8228 3.4589 3.2669 4.7679 2.2714 4.5323 5.9544 0.9794 2.8899 -0.1982 -1.4833 1.7474 -2.3292 -1.7946 -3.5091 -2.0329 -2.9707 -4.358 -2.8997 -4.0636 -3.5436 3.5562 2.4731 4.9459 4.6973 2.1719 2.4536 4.6526 4.4304 6.8612 6.1342 0.747 1.0865 5.6721 3.5803 -0.2924 0.0125 1.5323 1.012 -1.1531 -1.128 -3.2728 -5.2758 -4.7866 -4.5169 -3.6252 -3.1536 3.021 0.7604 -2.1287 -0.8012 0.4257 -0.6885 -1.0519 0.6468 -0.4274 -1.202 1.6816 -1.4894 -1.6773 2.3487 -0.6067 -2.9617 -0.8819 0.707 -3.133 0.1808 1.7507 1.487 4.0398 -1.6827 0.1908 -1.6174 0.1129 -0.243 -1.9692 -0.1822 1.5541 -0.2888 -1.2985 -0.3036 -2.0194 1.5785 2.0685 -0.7227 -2.4088 3.2458 2.0234 -3.8095 0.9582 -4.1154 -0.0007 2.2459 3.875 4.1501 4.9859 0.6798 -0.7729 -0.9232 0.1856 -0.7363 0.9808 1.1164 -1.5862 0.0537 0.3238 -0.0006 1.2578 0.4928 -0.1953 0.1994 0.0874 -0.5233 0.6007 -0.6142 -0.8204 0.2898 -0.4215 0.3256 -0.4658 -1.4581 1.5361 1.727 1.8503 1.691 -2.2953 -2.194 0.6525 -0.588 -0.2513 -0.4008 -0.1688 0.7446 2.0341 1.8227 0.3752 -0.9223 0.2998 1.1458 -0.9621 -1.3769 -0.7005 0.8001 -0.761 0.715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E8A7F00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 62.2329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18337670811560323477 10937287 8 17981046306539862537 11513181 2 18055351327629303423 12107183 9 17975405816274120602 12173636 292 18341037524601351991 12390115 104 17987243227352053689 12788726 201 18336256929664524419 13177829 73 18335419033141892314 13583140 156 17386008330300798243 14251764 38 18339922740128426536 14251764 75 17838626556746639457 14347332 77 18340764948322599207 14739800 52 18266720516073404256 14767858 380 18268126714378556845 14790565 3 18051417266562396913 14931854 50 18409445864936811013 15064981 113 18200585896405456886 15183329 4 18409452449802215750 16994733 274 15358791506737739735 17818456 19 18123176923451266810 19930381 70 17402044999391768449 20511986 3 18114728392062011288 20775438 99 16544918523916502975 21033648 29 14779815092555441462 21033650 10 18266203698221179742 21857420 4 15544545439667930062 221357 26 18340769359216536662 22393880 68 18412829118508656636 235170 7 17560810956564042350 23557571 272 17846777403692807402 23559900 14 18270389628497166736 350125 39 18410012101073119225 469060 322 13912616021179893051 474 4 17749105569520955186 5048184 11 18265619779720824801 508706 21 18200889408384583358 5895379 119 18411697673799171496 6328613 192 18114189661988452044 7808743 9 18339641127395666705 9709674 26 18122624113372162344 9981440 41 18336264557267940451 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 457.5 11.96 3.76 1.09 13.09 1.75 -0.08 2.36 -2.69 -5.72 0.25 0.52 -0.12 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 966.875 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 253.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 33 28 9 36 32 16 49 39 23 18 59 3 25 61 37 34 60 17 13 42 15 14 35 19 8 24 31 51 6 38 22 12 40 53 2 44 5 56 10 4 29 46 45 26 11 54 57 55 7 20 47 58 52 50 48 43 27 30 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.36 11 -0.29 12 0.14 13 -0.14 14 -0.3 16 -0.15 17 0.31 18 -0.15 19 0.16 2 -0.9 20 -0.15 21 0.08 22 -0.15 23 0.28 3 -0.62 36 0.36 37 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.14 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 14 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 6 15 17 18 20 21 22 rings 6 2 4 5 6 8 9 rings 6 3 13 15 16 17 19 rings 23 2 2 0 0 0 0 0 1 1