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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 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 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 10 11 14 45 1 1 10 1 9 12 46 1 1 13 6 25 23 51 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 0.799 2.6052 0.7574 -4.9815 -6.5085 0.8579 -2.3562 3.4813 -0.8452 -0.2426 0.2141 -1.3161 0.0094 -1.5248 2.174 3.0236 3.5825 1.5474 3.3362 4.3727 2.3741 4.287 0.6134 -3.6011 -0.1942 -1.9278 -4.33 3.2027 4.09 5.1558 2.1925 4.9427 -5.0342 3.8901 5.8168 2.9408 5.7102 -4.2703 -5.7297 -4.918 -5.6434 -4.9597 -6.3682 -7.2257 -1.6152 0.2269 0.9521 -0.2497 -0.8831 -1.685 -0.9636 -0.8202 -1.917 -2.3671 2.2377 0.8939 -0.0602 1.5878 -4.2823 -3.4166 0.7091 -0.6302 -0.9037 -2.6195 -1.908 -0.9311 2.3941 2.9247 4.1053 4.8381 5.2488 1.4603 4.8639 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3.0128 -3.5966 -1.4667 -1.3953 -2.6129 -2.5782 0.8139 0.6937 -0.2755 0.2592 1.0557 -1.3123 -0.9545 0.6052 -0.7542 1.2269 -2.562 -2.1633 -1.7725 -1.2719 -0.412 2.8014 2.5921 1.7792 0.8464 3.4762 2.5964 3.5935 3.224 2.8389 2.7527 -2.057 -0.4066 -1.7219 2.3434 -1.3195 1.7208 -3.508 4.1018 -3.4501 3.7898 -4.5323 1.2584 -1.5067 -3.531 -3.475 -0.0257 1.7166 0.3665 1.673 0.1869 -0.5554 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C8E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.6508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.077 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18334297608575985892 10721379 63 17894907417661589464 11135926 11 17458345260358764062 11513181 2 17196878990144302981 11578080 2 16516269395180573122 12788726 201 18267877072586555641 13636023 20 17988351667588752659 13782708 43 15554458366105264166 15799311 1 18040991847921044775 17349148 13 15481844518194639389 21792965 302 18340775931329617156 22393880 68 18201718513604330319 23559900 14 16774080691476315311 27425 322 14490188344915093578 508180 173 18202570579349607137 513532 50 17774712160671617970 6086070 43 18271517693567991089 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 861.21 15.29 4.16 3.61 18.34 1.7 0.46 0.31 11.01 -1.63 -3.05 -3.93 -0.37 -3.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1870.796 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 3 94 29 96 74 22 85 72 104 55 119 32 62 106 108 84 54 35 41 115 56 102 51 122 86 37 30 63 111 15 98 105 61 118 28 5 69 59 13 116 48 8 38 79 57 46 114 83 77 43 39 101 19 81 112 65 16 36 107 113 117 2 31 52 60 120 76 50 67 95 45 78 20 34 70 68 21 88 17 99 14 58 47 9 24 26 90 110 25 53 91 82 7 27 100 42 66 87 89 10 92 97 40 93 73 4 12 23 33 18 75 64 11 80 71 103 6 49 121 109 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings 44 3 3 0 0 0 0 0 1 1