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1 1 1 1 1 1 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 14 9 15 18 49 3 1 17 10 21 16 54 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 86 87 88 -2.7022 -8.5805 -9.0785 -8.3445 -2.6043 9.5083 8.0654 -1.9529 6.2171 7.8609 3.3958 1.3719 -2.0937 5.6283 6.4271 7.6201 8.475 4.1616 5.4489 3.9921 8.7088 8.5701 2.0051 10.0403 1.3618 -0.0204 -0.7073 0.0286 -0.7161 -4.2243 -2.6772 -0.9301 -4.8664 -2.9817 -1.1731 -4.5077 -4.822 -6.1764 -4.1403 -1.6013 -0.4548 -1.8446 -6.7603 -4.7243 -2.0586 -6.0344 -8.1612 -3.948 5.6597 6.0331 6.319 7.6795 8.0493 9.4536 4.0996 3.7329 5.4839 5.8854 3.4563 3.9332 9.2337 7.7722 1.915 10.1811 10.5839 10.4618 9.6543 -0.45 -4.0426 -2.7995 -2.6886 -1.012 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1.0187 0.7233 -1.3286 -1.3851 2.9098 0.9956 0.2491 0.5937 1.0936 2.2879 -1.3102 -0.3545 -0.0096 -0.0708 -0.4838 -0.8609 -0.1479 0.8577 1.4614 -0.2117 -0.1418 -1.838 -0.2154 -0.8824 0.7714 -0.8259 -2.5088 -2.1462 -2.7563 -2.5045 -2.0737 -0.4998 1.8556 0.9172 2.6774 -1.975 -0.3523 -1.1454 -1.8972 -1.9479 -2.3606 3.4818 3.117 3.3131 1.4008 -0.0814 1.4003 0.3463 0.9782 2.0534 2.7942 2.1678 2.9568 -2.2165 -0.9514 -1.1548 0.5785 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040EAE6E00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 179.4113 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.919 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18333728040162468322 11136131 41 17477761750778858649 11297750 10 18342448270502399025 12758862 11 16950284052640473133 12758862 56 18263358247970332707 13008946 119 17836926698769521929 13811026 1 18413669119421994278 14068700 675 18335424581965988332 14118638 360 18187655713368779836 15320295 40 17918270987559033143 17686467 74 18272932773918838064 19841028 212 18336264652004652890 23559900 14 18053100907597047153 3504750 166 18335702694188358814 4516262 110 8934461575162036491 474113 269 18187640302308384710 5080951 261 17202462473625903772 5219985 9 18412268367404807349 5265222 85 8574438599289239079 6677587 24 15654890855238443613 6698420 124 17481433677287110456 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 908.94 28.6 6.35 1.94 48.8 7.48 0.94 -35.63 -1.11 -10.38 -0.25 1.23 0.17 -3.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1958 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 502.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 11 32 35 21 4 28 16 23 26 34 20 29 24 31 3 9 30 17 25 15 12 1 27 33 22 13 2 10 19 14 8 18 6 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.19 10 -0.66 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.3 16 0.27 17 0.3 18 0.37 19 0.27 2 -0.34 20 0.37 21 0.28 22 0.57 23 0.41 24 0.06 25 -0.15 27 0.12 28 0.16 3 -0.34 30 0.2 31 0.57 32 -0.14 33 -0.14 34 0.3 35 -0.15 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.14 42 -0.15 43 -0.14 44 -0.14 45 0.19 46 -0.15 47 1.16 48 0.48 5 -0.34 6 -0.68 63 0.15 67 0.4 68 0.15 7 -0.57 72 0.15 79 0.15 8 -0.57 80 0.15 81 0.15 85 0.15 86 0.15 9 -0.81 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 cation 3 11 12 23 cation 3 30 36 37 hydrophobe 6 12 23 25 26 27 28 rings 6 29 32 35 40 42 45 rings 6 33 38 39 43 44 46 rings 6 9 10 14 15 16 17 rings 6 9 11 14 18 19 20 rings 48 2 1 1 0 0 0 0 1 1