54631987 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 9 8 8 8 8 8 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 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 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 26 26 26 27 27 28 28 29 30 31 31 31 33 33 34 34 35 35 36 37 37 38 36 13 26 18 25 20 24 31 21 32 14 15 20 16 21 22 29 32 65 32 33 69 13 14 17 39 16 40 41 42 18 19 43 44 45 46 47 48 49 50 51 52 53 24 23 54 55 56 25 27 57 58 28 59 60 61 29 62 30 63 30 64 66 67 68 34 35 36 70 37 71 38 38 72 73 1 1 1 1 1 2 1 1 2 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 13 14 17 39 1 1 13 2 12 16 40 1 1 15 8 19 18 43 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 8.5188 -3.9725 -2.0314 -5.0918 -6.5337 -0.1282 4.3049 -4.9746 -1.1304 3.43 5.7097 -4.3694 -3.3358 -5.3616 -4.1824 -2.0993 -5.1543 -2.8508 -5.0174 -5.3936 -0.3397 -1.1358 0.1811 -6.2786 -0.7037 -3.3086 1.5573 -0.1898 2.0565 1.1866 -7.3682 4.4703 6.992 7.1261 8.122 8.3902 9.3861 9.5202 -3.8426 -2.9981 -6.3644 -5.467 -3.9268 -2.3765 -1.5732 -4.4873 -5.8268 -5.7678 -2.3539 -3.0032 -5.2704 -5.9555 -4.4717 -1.9361 -0.1827 -1.2855 -5.7596 -7.2214 -3.2924 -2.2941 -3.8753 2.1699 -0.8331 1.569 3.7182 -7.5248 -6.8846 -8.339 5.6942 6.3025 8.0316 10.266 10.5042 -2.4218 -3.6493 0.6259 2.759 2.5064 -2.2247 -0.4966 0.4924 -1.7789 1.6312 1.3642 -1.6102 -2.4664 -0.9068 0.7209 -2.8724 -2.4522 1.4594 1.4316 1.5835 -1.4775 -0.9816 -0.1037 1.2784 0.949 -4.1587 0.1071 2.237 1.3973 2.4576 2.3525 0.7044 0.8067 -0.56 1.6241 -1.1097 1.0745 -0.2924 -0.8336 -1.8753 -0.8957 -1.4542 -0.2677 -3.2218 -3.7138 -2.9543 -1.8187 -3.2141 1.6259 2.4258 2.4555 0.8949 1.4806 -0.241 -0.4614 -1.6374 0.6041 0.8449 -3.4153 -4.4969 -5.0238 -0.7612 3.0879 3.4683 2.5973 3.3387 1.7059 1.9381 2.3664 -1.2581 2.6907 1.7107 -0.7205 0.8219 -0.5868 -0.7559 -0.0318 2.0113 -1.2252 0.0924 -0.5897 0.8432 -0.3513 -0.0888 0.675 -0.099 -0.2866 -1.8263 0.7294 1.6931 -1.5761 -2.8936 0.1899 -0.2721 2.0683 -0.3765 1.3744 -0.6681 -1.7334 -0.2836 -0.8201 -0.4427 -0.706 3.1582 -0.0953 0.1278 0.3722 0.0977 0.5863 0.312 0.5561 1.2358 -0.9572 0.1488 -1.2308 -2.226 1.7291 0.2692 2.3994 2.2812 1.2007 -2.5408 -1.0892 -2.6013 -3.0716 -3.8418 2.021 2.1945 2.9304 2.0605 1.028 -2.5369 -1.5124 -2.0903 -0.0882 -1.021 -0.8297 -0.485 3.603 3.8967 2.87 -0.26 0.4118 -0.0915 0.2888 0.723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03419E3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 132.4265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.816 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18260543429014010428 10119406 146 17530964674905674434 10580692 12 18410291441429614314 11135926 11 18334289829793425302 12104220 1 18413388722171683041 13811026 1 18410009940076705118 14394314 77 18408603673959027418 15021287 119 16732983154210961764 15183329 4 17894900854719595626 15392192 29 17968106339313555562 21236236 1 18261389000826692551 21756936 100 18130791144953646153 23522609 53 18044964456252173060 23559900 14 18335972177875634364 3504750 166 18269834388400405975 444769 64 18187083953165380978 6691757 9 18343582941607152581 68570916 9 18263365948968020140 999808 66 17385447617545679577 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.61 26.22 3.8 1.91 66.56 2.73 -0.42 -5.03 -10.72 -6.27 0.22 -5.57 -0.7 -2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1500.218 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 75 133 60 112 55 110 117 90 16 92 17 124 70 100 104 49 111 84 131 65 125 103 118 71 129 76 107 57 45 108 109 62 81 61 54 127 18 122 126 72 123 80 119 67 51 120 25 106 96 40 77 29 115 105 87 102 22 47 69 130 64 59 79 114 14 33 121 74 128 37 85 98 35 99 73 95 42 36 63 52 46 89 68 27 94 43 58 23 19 132 93 32 88 41 21 116 83 91 86 34 50 31 39 44 56 20 97 82 53 78 101 28 113 10 66 26 15 38 24 6 48 30 9 2 11 7 13 5 12 8 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.19 10 -0.55 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 0.28 2 -0.56 20 0.57 21 0.54 22 0.3 23 0.09 24 0.34 25 0.08 26 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.28 32 0.69 33 0.12 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 5 -0.56 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.37 69 0.37 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 23 25 27 28 29 30 rings 6 33 34 35 36 37 38 rings 38 3 3 0 0 0 0 0 1 3