25086304 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 17 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 27 28 28 29 29 30 31 30 26 15 16 45 19 20 26 17 27 28 18 27 8 10 12 32 11 13 33 10 11 14 34 35 36 37 38 14 39 15 40 41 42 43 44 17 46 47 18 26 21 48 49 22 50 51 23 52 53 24 54 55 25 56 57 25 58 59 60 61 29 30 62 31 63 31 64 1 2 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 1 2 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 1 1 1 1 1 1 1 1 2 1 2 1 1 1 7 8 12 10 32 2 1 8 7 11 13 33 1 1 9 10 14 11 34 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 -2.2796 2.1312 -1.267 4.0124 0.338 2.2594 -4.8268 -4.2479 -6.6682 -6.0471 -5.5368 -5.5524 -3.2592 -6.6543 -2.0007 -0.075 0.708 1.8881 4.6481 4.8374 5.5727 4.555 4.8728 4.9461 4.1375 2.6903 1.3164 -0.7778 1.1434 -0.9317 0.0675 -4.1508 -3.7672 -7.6476 -6.6663 -5.7913 -5.5758 -5.5927 -5.2135 -3.7225 -2.9783 -7.37 -1.3633 -2.272 -0.9851 -0.3676 0.5649 5.2245 3.8912 4.6095 5.8978 6.4005 6.0449 3.4936 5.1099 4.1623 5.631 6.0236 4.7583 3.1715 3.8901 -1.486 1.8832 -0.0664 -4.5705 1.3859 0.8403 0.64 -1.9156 -1.8931 0.6713 1.1405 1.0805 -0.1234 1.479 1.8151 2.2949 2.0638 1.9382 0.5189 -0.5998 -0.6136 -0.3747 1.7476 0.1558 3.0772 0.9612 3.1527 2.2288 0.5556 -2.6661 -2.4722 -4.0811 -3.8069 -4.6304 0.1085 0.2848 0.9072 -0.5141 -0.9458 0.8643 2.5327 2.3657 3.1786 2.5957 2.8515 2.8305 1.6944 1.0976 0.2755 1.4079 -1.0205 -1.0038 1.8777 1.4819 0.7326 -0.7107 3.3353 3.8606 0.3129 1.2436 2.9956 4.1855 1.9755 2.7841 -1.806 -4.7018 -5.7074 1.3289 -1.9308 -0.366 -0.7478 -0.0175 -1.1623 0.735 -0.6262 -0.4635 0.2518 -1.4385 1.4052 -0.5444 0.6824 0.2377 0.4315 -0.1293 -0.8348 0.1082 -1.2367 1.2035 -0.5339 2.2968 0.9448 1.8582 -1.2152 -0.6637 0.6026 -0.6782 0.5836 -0.0814 1.3801 -1.1201 -0.9101 1.0695 -0.4259 -2.3452 -1.7338 2.2679 -0.0899 -1.5624 0.8552 0.2784 1.2715 -1.3118 1.461 0.5013 -0.5649 0.5833 -2.3024 -1.1862 0.7799 1.6851 -0.6338 -1.0656 2.8248 3.0388 1.0665 1.2673 1.4079 2.7729 1.0807 -1.1713 -0.0907 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017EC96000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.6834 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18115578399948884563 11070050 100 18271515425503668256 11719270 70 18335416842539993621 12107183 9 18260539040158892154 12422481 6 17749104487246855079 12788726 201 17756145949196251546 13692114 37 18340198678570383263 13726171 33 18051702341275771864 14068700 686 18261957336970511325 144659 39 17968094248326412193 14790565 3 18411984671824230189 15183329 4 8070027779034390541 16728300 4 17244115169657543954 16994733 274 16199856315558103042 17913733 40 18336819806449715061 19319366 153 18341888559491505647 1979834 28 18188218610869736685 21033648 29 18129933616004344104 21049683 118 18265877203091246578 22149856 69 18265922210792201393 23559900 14 17901104123393242581 376196 1 18412832390636439531 4340502 62 18411981334412906965 57527585 21 15982885391445986696 653340 110 18123190361960778114 9777508 108 18267868478562353802 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 614.04 15.58 5.56 1.58 14.02 8.29 0.32 -17.3 2.96 -0.39 0.83 -1.34 -0.57 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1307.187 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 343.6 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 27 66 83 26 56 37 90 21 20 39 91 78 77 65 49 36 9 94 58 51 43 14 47 86 8 82 41 19 52 60 61 92 33 22 38 16 24 28 88 73 40 48 35 71 11 69 17 15 80 67 70 13 3 68 25 23 10 7 31 50 30 57 79 5 44 87 45 62 89 42 74 75 84 4 29 12 6 32 76 72 54 63 46 55 64 18 85 93 53 81 2 34 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.14 12 -0.29 14 -0.29 15 0.27 16 0.45 17 -0.33 18 0.14 19 0.3 2 -0.57 20 0.3 26 0.72 27 0.14 28 -0.18 29 -0.11 3 -0.9 30 0.14 31 -0.15 39 0.15 4 -0.66 42 0.15 45 0.36 5 0.33 6 -0.57 62 0.15 63 0.15 64 0.15 7 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 3 5 6 27 cation 5 5 6 17 18 27 rings 6 5 27 28 29 30 31 rings 7 7 8 9 10 11 12 14 rings 31 3 3 0 0 0 0 0 1 1