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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 44 1 1 11 4 10 13 45 1 1 14 7 25 24 50 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 -5.5929 -6.3599 -4.4328 0.4545 3.3131 1.1863 1.9436 -1.5748 0.5443 1.4806 0.6006 0.8995 -0.8141 2.6604 1.7251 1.6327 2.3673 1.8676 1.3109 2.9446 0.9058 2.6966 0.0859 2.5566 4.1151 -3.0145 -1.2319 -0.0143 4.2688 0.6581 3.7946 -0.9783 -3.4925 5.3407 -0.4021 5.104 -1.2088 -4.1136 -3.3142 -4.5564 -3.7572 -4.378 -5.2211 2.456 1.1092 0.2083 0.3077 -1.2925 -0.8018 2.1852 2.0225 2.5324 0.8333 0.8398 1.3437 3.051 3.0096 4.7091 4.2018 4.5961 -3.5794 -3.2846 -0.1734 -1.7863 -1.4632 -0.9583 0.6704 -0.1807 4.479 1.2793 3.6359 -1.6098 6.359 -0.5964 5.9371 -2.0284 1.1601 -4.2538 -2.8354 -3.6177 -4.7142 1.301 1.8552 2.6019 -1.1211 2.0056 4.8698 2.2737 -1.0513 0.4792 0.9698 -0.2476 1.7746 0.1317 3.4753 1.8682 0.425 1.609 -0.9161 -2.2611 -1.3809 -1.6855 -1.9955 -0.7827 4.5583 3.1346 -0.7949 -1.4896 1.6983 -1.204 -3.066 -2.4142 -1.1866 -0.8174 -1.6212 -3.4861 -2.225 -2.5582 0.3062 -1.962 0.2853 -1.983 -0.8592 1.4865 0.5736 -0.7724 1.1578 2.6313 0.6361 0.8586 3.8629 1.2714 2.581 2.4416 -3.0241 -2.6968 5.4712 4.292 2.9336 2.2634 3.9783 -1.5821 0.1448 -1.7519 -2.3996 -0.7265 1.8979 2.5366 1.5549 -0.7405 -3.8043 -2.895 -0.4703 -1.4768 -4.5485 -2.5535 -2.9042 5.5781 1.2012 -2.8465 -2.874 -0.8959 -1.946 0.0117 -0.6462 1.3972 -1.8126 -0.8469 0.0389 3.3304 -2.3688 2.1415 2.5254 0.9542 2.9629 0.4497 3.3602 -1.5294 -1.1299 -1.2538 1.4029 -0.3909 -1.9838 0.8563 -2.6602 -0.6221 0.7466 3.2328 4.6862 -2.9226 -0.8286 -2.1436 1.6297 -3.4745 1.8053 -0.0419 -2.9544 1.1872 -3.6075 1.2598 1.0281 -0.0627 -0.2945 -0.84 -0.6461 1.8383 3.3432 0.3754 1.2989 2.1155 3.7837 1.3575 4.2293 3.1758 3.6315 0.7744 2.4092 -0.2712 -1.5794 -0.1492 1.4037 1.2545 3.7517 3.7333 4.7741 4.9437 5.4384 -2.4089 -2.7849 -3.9935 -1.7904 -1.6442 2.5925 -3.9894 -0.3905 -3.0746 1.8016 -4.2319 -1.5126 1.8612 1.4399 -0.8997 -1.8724 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03965C9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.5633 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17386826448815192416 11578080 2 17459771370184587086 12128747 34 17967256385810960903 12156800 1 14635685589812127602 14955137 171 18341329982004611646 15975801 100 17841986986450174685 161222 10 15769783429149109151 17974551 9 17894921719517927127 19311894 1 14707505710017071722 22121540 332 17896048787893284108 46939830 39 18271808991061457556 513532 50 17314214721721613147 57527358 35 18337666537904528483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 830.55 9.59 4.77 4.5 8.89 2.55 -0.32 -1.95 -0.82 -1.05 -1.11 -0.95 -3.48 -3.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1796.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 458.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 106 61 38 94 115 98 91 102 120 59 72 113 117 109 100 99 107 101 127 125 28 56 122 85 11 119 5 93 58 7 2 118 43 63 116 88 103 74 105 60 27 47 121 29 23 52 82 81 25 124 76 111 78 53 31 4 15 66 9 6 126 49 54 79 92 20 64 65 84 13 96 110 19 86 90 46 83 104 73 108 16 89 70 41 34 87 123 57 18 8 30 55 50 35 75 80 62 22 114 24 37 39 112 48 17 36 3 69 26 67 77 42 97 12 33 51 10 71 21 14 68 40 32 45 95 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.34 11 0.28 12 0.3 13 0.27 14 0.3 16 -0.24 17 0.71 18 -0.05 19 0.42 2 -0.34 20 0.05 22 -0.14 23 -0.15 24 0.28 26 0.41 27 0.27 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 5 -0.57 6 -0.68 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.15 79 0.15 8 -0.81 80 0.15 81 0.15 9 0.05 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 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 cation 1 9 cation 5 9 16 18 21 23 rings 6 20 22 29 31 34 36 rings 6 21 23 30 32 35 37 rings 6 33 38 39 40 41 42 rings 43 3 3 0 0 0 0 0 1 1