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-0.7871 -2.2977 1.7855 2.0683 2.4362 2.082 0.5988 -0.9916 0.4035 -2.2659 -1.92 -0.567 -1.9622 -3.286 -2.1372 -3.3777 -0.3309 1.5722 -4.3466 4.0565 -2.5463 3.928 -4.5329 5.1737 3.2623 -0.1283 -0.8422 -1.8838 -0.5515 1.1866 1.4972 3.2025 3.3759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039654FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.4044 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.911 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 15575283052053171842 11513181 2 16769874866374081295 12156800 1 15906337099614544877 12422481 6 18269270158245685922 12655364 131 13714943917910718029 131258 38 18200019793382270975 14068700 675 18131638868254903826 14918310 93 16604095876401137817 18336668 15 18343022194180708891 20600515 1 17060070211243150713 3380486 77 17896905174070140690 469060 322 17971494913374383910 5080951 261 17831004738079433394 513202 73 17899129412899579282 57527573 199 16691029342453913049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.92 9.42 4.92 4.15 6.08 0.06 -1.33 -7.66 -2.23 -1.25 2.22 -0.48 4.28 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1782.679 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 451.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 49 29 14 44 33 60 15 64 75 65 59 47 58 13 52 11 18 45 66 77 34 16 48 30 8 74 39 73 9 68 53 28 63 54 72 50 12 56 70 25 21 17 40 24 62 6 42 10 22 51 69 43 7 37 20 46 36 55 78 32 31 38 27 76 19 35 2 23 26 57 3 41 4 61 67 5 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings 42 4 4 0 0 0 0 0 1 1