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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 -5.9364 9.346 -0.7633 -2.7472 2.2396 -4.8582 4.7485 5.2563 -0.518 1.5157 4.8409 -5.4421 -6.4621 -5.955 -7.8364 -7.3303 -8.3391 -4.0909 -3.5097 -2.1665 -1.8656 0.158 -2.8468 3.8818 -3.2612 6.015 -3.3906 5.7459 2.4934 4.3708 7.2816 4.6655 -4.3451 -4.2158 6.7907 -4.7577 8.3022 8.0629 7.5994 4.9294 -1.5806 -6.0254 -5.3101 -6.1537 -6.5496 -6.0148 -5.2491 -8.5524 -7.7816 -7.2455 -7.6913 -8.5315 -9.2933 -4.1955 -3.3952 -4.1662 -3.4205 1.8189 -3.0738 3.8416 5.278 3.6398 -4.5328 6.6025 9.3006 8.6805 7.3179 7.1446 -0.7898 -1.8286 -1.2131 -6.3458 -5.801 -6.8395 4.913 -4.4762 3.2785 2.1146 -1.6106 -1.326 -2.8101 -3.7686 -2.7735 -0.4284 0.8628 -0.2408 2.9566 1.9872 3.5198 2.6355 4.1654 3.2017 2.2695 1.816 1.1556 -0.1532 0.6922 -1.1973 0.356 -1.896 0.461 -1.5134 1.5256 -0.1347 1.4378 0.2372 -1.4257 -2.5244 -2.907 2.4114 -3.2213 1.129 2.1998 -0.8919 -2.6923 -2.3279 -2.0938 3.8 1.6589 1.0885 2.7169 4.2631 1.8981 3.4403 5.0588 4.4994 2.3784 3.7171 1.4149 2.966 1.0975 2.6721 1.8272 -0.9772 2.1078 -1.3641 -1.4389 -3.4451 3.2462 0.9879 -0.9583 -1.8577 -0.733 -2.2555 -3.3791 -1.8944 -2.4736 -1.0267 -2.2386 -4.6121 -0.0882 -0.6437 -0.7777 -2.7834 -0.0715 2.1699 1.417 -0.5652 -0.3834 -0.4459 0.5611 0.2412 -0.3711 1.5735 -0.521 1.4205 0.8034 0.4304 -0.9075 -0.7248 -0.5098 -0.5077 -0.4173 -0.1695 -1.5528 0.4053 0.8291 -0.4576 -0.2337 -0.8131 0.9565 1.3764 0.9396 -1.4423 -0.7884 -0.1962 0.6144 -0.2446 1.8813 0.6093 -3.1791 2.5666 -0.4508 -1.3681 0.2529 2.3196 1.9628 -0.9011 -1.2645 0.7896 2.3998 1.5023 0.646 1.1104 0.9162 -1.4074 -1.5885 -0.5503 1.7215 -1.477 2.2709 1.7565 -2.3328 -1.4583 1.0251 2.0562 1.4578 2.8631 -2.4268 -3.3563 -4.1132 3.5405 2.6645 1.8499 0.9442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096553300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462385 53 15502370140969013673 11007060 377 18041550348894794581 13540713 5 18115601490183886237 14118638 360 18410006676328873382 14294032 229 18059012908209892886 14394314 77 18335421292374915732 15064986 266 18260835921204054578 15131766 46 15432892061428957485 19301679 30 18337963389175784943 19315958 150 18336267838390468553 4073 2 18333450950146152850 44802255 64 17561083631495655479 4938544 92 18343025506170030841 5104073 3 18334010575731525330 6086070 43 17274527802535979817 6691757 9 18343588430712844777 6698420 124 18126859196720142665 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 827.64 28.44 5.64 1.89 32.09 0.94 0.27 -19.99 -8.69 -10.99 -0.93 -1.96 1.41 -3.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1761.753 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 468.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 45 64 53 75 106 107 88 48 97 111 52 50 47 16 40 91 87 44 105 69 57 109 119 82 6 115 78 36 81 118 24 71 66 114 39 112 102 46 94 80 93 14 103 56 120 95 10 92 67 62 41 61 86 89 7 49 13 43 32 85 35 108 73 59 58 90 23 96 54 110 74 38 31 113 104 19 55 72 51 18 99 28 117 63 42 11 15 76 77 83 70 65 37 30 22 5 68 33 9 101 60 25 100 8 17 79 26 21 34 98 116 2 27 84 20 4 12 29 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.18 20 -0.14 21 0.17 22 0.44 23 0.05 24 -0.24 25 0.08 26 -0.15 27 -0.15 29 0.71 3 -0.08 30 -0.15 31 -0.14 32 0.32 33 0.08 34 -0.15 35 -0.15 36 0.18 37 -0.15 38 0.18 39 0.14 4 -0.36 40 0.66 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.65 75 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 donor 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 40 anion 5 11 24 26 28 30 rings 5 3 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 25 27 33 34 36 rings 6 26 28 31 35 37 38 rings 42 0 0 0 0 0 0 0 1 3