53092410 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 16 8 8 8 8 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 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 3 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 15 16 17 17 17 18 19 20 20 21 22 22 22 23 23 23 24 25 25 26 26 27 27 27 28 28 29 29 30 31 32 32 32 11 18 10 12 25 26 14 24 11 14 15 9 11 13 24 40 10 16 33 34 13 20 19 16 18 35 36 19 21 22 23 37 21 38 39 41 42 43 44 45 46 25 47 48 28 29 30 31 32 30 49 31 50 51 52 53 54 55 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 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 51 52 53 54 55 2.6187 -1.991 -0.2961 2.8608 -3.1955 2.6087 0.4381 -2.2715 -0.0648 -1.5598 1.7228 -3.2325 -3.383 2.1665 3.9309 0.6858 -5.772 4.1299 -4.6527 -4.3518 -5.6215 -7.1304 5.4326 -2.2416 -0.8359 1.0667 3.8319 1.9038 1.612 3.2864 2.9946 5.3099 -1.8978 -1.9996 4.7015 0.2562 -4.8426 -4.2515 -6.4849 -1.3774 -7.8644 -7.12 -7.4682 5.5782 6.2705 5.4798 -0.8743 -0.2723 1.5195 0.9642 3.9268 3.4096 5.6863 5.5695 5.8294 -0.3116 -1.4933 2.9801 -4.4735 3.0639 -2.4941 -1.5791 1.0924 -2.6498 -2.6666 -1.5573 -1.0087 0.2719 -3.5899 -2.2256 -3.6247 -0.0631 -1.109 0.7447 -1.8165 -1.3437 0.4415 -0.5575 2.3928 2.949 2.8427 2.5624 3.2928 2.2524 3.1526 2.1121 2.4121 -3.5371 -2.7389 -2.8958 -4.452 1.7251 -2.8127 -1.9826 0.6844 -0.3702 0.9225 1.1668 0.4596 -1.1665 -0.5313 3.9642 2.2956 3.7799 1.8986 3.5124 1.65 3.0557 1.3724 2.6866 -1.6305 0.8551 0.5048 0.9479 -1.1155 -0.2659 -0.655 -0.2151 0.0564 0.1925 -0.7766 0.5225 -0.0097 0.4553 -0.5444 0.6023 -0.1398 -1.259 -0.3409 0.7234 0.3923 -0.4928 -1.7134 -0.7336 -0.8002 0.6227 0.8611 -0.3982 1.7628 -0.279 1.8819 0.9889 0.7674 -0.8118 -0.1902 1.1555 -0.754 1.1454 0.5576 0.0506 -0.5382 -1.4768 0.2543 -1.338 -1.3579 -2.807 -1.2099 -1.4793 -1.2895 2.5601 -1.0799 2.7737 1.7905 1.215 0.0648 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032A203A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18339366257952186871 12104220 1 17113241249897718282 12156800 1 16010412566694825469 12422481 6 18125974244668237520 13402501 40 18340207487405525072 13617811 41 18187649137119832589 14725015 67 18336541608105783122 14931854 50 18337404729371557318 14932702 115 17909545056721827632 15351339 4 18191312576967320362 16114785 44 16622623179978843792 17093844 170 18340208621604211728 20642791 35 18410854335701370059 20721686 56 18410574032396325378 20764821 26 18337951302598795556 21344244 246 18267007531827165999 23559900 14 18333454257355438477 238918 7 18127395955809726320 3298306 158 18198903802312347393 4093350 32 17417823846312700133 484989 97 18338529581759962390 508706 21 18051134988500024766 5265222 85 17905893926208723140 532947 4 18339641248066077435 56638632 33 17682112171463555458 5776283 40 18191885607256374124 59755656 215 18341612658823448312 6669772 16 18340761641539964602 6823239 73 18411133610811196457 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 623.97 12.48 5.79 1.37 14.3 1.43 0.05 -1.58 -1.34 -5.33 1.09 -1.5 -0.37 2.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.655 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.7 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 6 31 10 83 33 43 23 68 2 58 102 57 85 65 64 22 96 98 12 27 104 72 71 60 51 67 90 56 13 35 94 40 87 84 7 81 41 95 62 3 59 89 99 91 8 92 66 54 88 63 49 15 101 4 93 34 80 47 48 79 77 76 19 32 50 61 103 29 5 45 14 74 97 39 21 11 9 100 42 53 17 26 55 38 30 73 16 52 18 24 44 78 70 36 20 69 86 28 82 46 25 37 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.24 10 0.42 11 0.65 12 0.08 13 0.12 14 0.62 15 -0.04 16 -0.14 17 -0.14 18 -0.04 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.14 23 0.14 24 0.57 25 0.34 26 0.08 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.14 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 15 18 rings 6 12 13 17 19 20 21 rings 6 26 27 28 29 30 31 rings 6 6 7 9 11 14 16 rings 32 0 0 0 0 0 0 0 1 3