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1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 12 1 13 15 43 1 1 14 13 18 17 46 2 1 15 2 12 16 47 1 1 16 15 21 19 48 2 1 23 3 22 27 59 1 1 27 4 32 23 63 2 1 19 16 54 22 23 28 1 1 32 27 69 34 39 73 1 1 38 35 41 39 77 34 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 -1.4991 0.3039 2.5959 4.0113 -1.8189 -3.3593 0.6638 0.3368 -4.5832 0.3131 1.1535 -0.8357 -1.7434 -3.1113 0.5332 1.4695 -3.6897 -4.1401 1.7599 -3.0642 2.7089 2.7858 2.8609 -3.5293 -1.9383 -0.9442 4.1985 3.8695 -1.0143 -2.8539 -1.4979 4.86 -4.6583 4.3916 1.0648 1.2802 5.2101 2.5492 3.0143 -5.6481 3.3417 -5.3473 -0.6777 -1.1942 -1.9337 -2.9775 1.081 0.9428 -3.5843 -4.7745 -4.2879 -3.8431 -5.1102 1.0071 3.1954 2.4272 3.4428 0.0033 2.0844 -1.6363 0.0102 -0.8373 4.9191 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0.9431 -0.6695 -0.1694 -0.6442 -2.3179 0.4642 2.2782 -3.1404 -3.5913 2.0697 0.8631 -2.8621 3.2841 -3.7595 -0.0637 1.8999 2.7223 -0.0071 0.9832 2.3769 2.7157 1.4621 2.4092 0.8848 0.9001 0.2247 2.2662 3.6456 2.5775 3.4633 -1.538 -0.6415 -0.1297 -1.2762 -2.1257 0.1369 0.2406 -1.3205 -0.4821 -0.7796 -0.7401 0.6126 -2.5803 -2.7892 1.1332 -4.4026 -4.0386 -2.9717 0.0967 -2.516 4.0469 3.7092 3.0737 -4.6927 -4.774 -4.1222 -4.145 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A6437900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.5879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 23 17385720330820593308 11285246 1 16978477498114290758 12156800 1 17752466909916300143 12355185 1 18272644611023770479 13111901 137 18041270063613819159 13165053 103 16765407576980227734 13383661 66 16695817664127266231 13617811 41 18040434383148003149 14114206 34 17913512163352479744 15274700 242 15890596418448661286 20764821 26 18335409124404667945 20775438 99 17770463664700806023 25265897 201 15937823887282310849 35225 105 18335433386458605566 4112364 45 15357967924856405909 46939830 39 17391351806662533418 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 802.44 10.11 5.15 4.67 3.64 3.42 -3.36 -4.44 -8.24 1.26 2.42 -1.4 -0.16 1.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1640.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 8 5 6 1 10 2 4 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings 42 6 6 0 3 3 0 0 1 824