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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 45 1 1 11 1 13 10 46 2 1 14 6 19 20 51 3 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 -1.8694 -5.4515 -6.0679 2.8522 1.6625 -4.1388 1.1138 0.1585 4.5715 -1.8827 -1.0156 -2.9255 -0.0785 -5.1827 -1.0143 -4.3791 -2.0523 -3.2736 -5.5032 -6.4255 2.0492 1.7697 -1.0494 -3.4923 2.9881 -1.263 -2.481 2.4795 4.3665 3.3491 1.403 5.236 4.7274 2.5031 3.8216 2.2176 1.7787 4.8102 3.278 1.7824 0.6945 0.7017 -0.3861 -0.3825 -2.4252 -0.4508 -2.4793 -3.2471 -0.6324 0.1847 -4.8248 -0.4903 -1.6592 -0.3174 -4.5921 -6.208 -6.9581 -7.139 -6.172 1.5383 2.6054 1.09 2.0875 2.6449 -4.4403 -0.5321 -2.6499 0.1428 -6.248 1.4149 4.7773 6.3091 5.4097 4.0868 1.2142 5.8541 3.1095 2.6229 0.6861 0.7059 -1.2307 -1.224 1.4943 1.6389 -0.9648 -3.7947 3.2914 -0.245 -0.2989 2.9991 4.1167 -0.9447 0.3356 -1.0388 0.519 -0.9051 -2.2083 1.0394 1.9654 1.7562 -0.1015 -1.0986 0.3142 -0.5041 2.7145 2.2917 -0.7003 3.2332 3.0212 -1.7903 -0.5506 -2.7307 3.2624 -1.491 -2.581 3.5605 3.2883 4.1106 -4.4738 3.5821 4.3677 -4.7997 -4.8331 -5.485 -5.5183 -5.844 -0.9186 0.2647 -0.7321 -2.0768 0.2339 1.5715 -1.8982 -2.31 -3.0904 -2.2679 0.3262 0.7146 -0.1709 -1.7511 -1.5779 0.7542 1.1255 -1.0093 0.4398 -1.1557 2.1485 3.8521 3.4415 2.8342 -0.4233 -1.8623 0.2913 -1.375 -3.3106 2.8528 4.369 3.3858 4.8019 -4.5508 -4.581 -5.7418 -5.7972 -6.3771 0.7818 -0.395 3.0448 -1.6523 -2.2507 0.0302 1.8386 -0.4679 1.6978 0.9084 0.7947 -0.2298 1.9886 0.8062 0.8971 -0.4722 -0.4908 -1.1359 2.0645 -0.0532 0.8914 3.133 -1.1103 -2.4085 0.2946 -2.3871 -3.035 -0.4116 0.4484 -0.9642 -1.0525 -0.1039 -0.8105 -0.0984 -0.4462 1.1464 -1.1006 0.4791 2.0004 0.2557 -1.9014 0.8113 -1.3457 0.0106 1.8625 -0.1433 -1.1825 -0.3819 2.894 2.1498 1.1064 -0.0522 0.9936 1.7328 2.4976 1.8763 -0.2778 0.463 -1.0055 0.0337 1.3737 3.8288 3.5909 3.0377 -2.9201 -2.897 -4.0224 0.5326 3.8322 -0.5837 0.9988 0.0167 -1.238 -1.4035 1.4654 0.2577 2.9804 0.898 -2.9582 1.8665 -1.9689 0.4433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3BD00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.5071 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18261968396558511475 11285246 1 16538758462718165966 11513181 2 18339355383279434359 12422481 6 18043802294026107849 1361 2 18338797935094937183 4093350 32 18411702115064621497 46194498 28 18409164415624012166 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 10.86 9.16 2.51 10.34 8.3 0.29 -2.59 2.79 -9.36 -2.96 1.48 -1.21 4.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1849.117 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 464.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 68 87 48 28 39 75 5 60 34 10 107 93 47 106 105 67 30 62 110 43 116 53 46 66 115 92 13 27 112 58 98 37 102 6 113 81 45 22 61 85 97 101 44 99 76 104 52 15 3 103 26 95 89 109 69 78 8 51 77 54 25 59 111 14 38 29 94 86 84 23 64 65 11 36 20 16 108 56 100 12 57 33 63 83 7 72 17 71 79 9 90 88 82 4 32 74 50 49 114 80 55 41 24 35 42 40 96 91 73 18 19 70 1 21 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 31 0.54 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 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 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 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 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 30 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 2 1 0 0 0 0 1 2