20885140 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 16 8 8 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 16 17 17 18 18 19 19 20 21 21 21 22 24 24 25 25 26 27 27 28 28 29 29 30 15 22 14 23 7 9 10 8 14 37 12 23 46 8 31 32 33 34 13 35 36 17 18 14 16 19 15 16 38 39 40 20 41 24 42 25 43 20 44 45 22 23 27 28 26 47 26 48 49 29 50 30 51 30 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 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 3.9329 -2.6217 3.3777 -4.5006 -2.8072 1.8566 -4.8543 -4.2501 -5.3823 -3.3349 -0.6274 1.3688 -5.9099 -2.0765 2.1666 -0.0297 -2.6705 -2.8388 0.1657 1.5542 3.9176 4.3744 3.0549 -1.5101 -1.6786 -1.0142 4.3224 5.2292 5.1661 5.6198 -4.5743 -5.9456 -4.6564 -4.5084 -4.8786 -6.2393 -2.3245 -6.3934 -5.1301 -6.6561 -0.6318 -3.0074 -3.3317 -0.2742 2.1519 1.1912 -0.989 -1.2945 -0.1097 3.9809 5.6017 5.4702 6.2797 -2.026 -2.6813 1.5203 0.4907 -1.6708 0.0727 -0.3164 -1.7065 0.4734 1.269 -2.0803 -0.969 1.8681 -2.1668 -1.9155 -1.0849 1.5111 1.8013 -2.9919 -2.9179 0.7533 -0.4109 0.7648 2.2851 2.5754 2.8172 2.0069 -0.3085 2.0978 0.9396 0.1234 -0.4195 -2.2227 -2.3022 0.0557 -0.1868 -1.3412 2.2896 2.565 1.8306 -0.3492 1.0994 1.6743 -3.7833 -3.6682 0.4178 2.4687 2.9949 3.4184 2.9255 -1.2001 3.0711 1.0056 0.3104 -1.1687 2.4762 -0.0339 0.9101 1.5772 1.1102 0.9856 -1.2019 -0.0465 -0.0916 0.758 -1.4788 -0.176 0.0999 0.6806 -1.2489 1.1437 -0.7765 -0.6715 0.3549 -0.266 1.557 -1.2613 1.1312 -0.0713 -0.1318 -1.3736 -1.2379 -1.859 2.0708 1.17 0.1091 1.8676 -2.0803 -1.0188 1.7391 -0.5907 -1.7977 -2.2795 1.2066 -2.1949 2.1008 -1.3776 -1.1856 2.266 -2.1963 2.0565 -0.0805 0.3399 -1.8741 -1.6111 -2.719 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013EAE9400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.8017 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18260271815957945051 10498660 4 18408886256604952560 10670039 82 18336550520853960766 10759866 29 18186799145579203674 10906281 52 18262800649904825325 11014199 57 17476076199247833814 11112241 14 17343476059595999961 11595378 159 17240758475999730102 12596602 18 16588310518029326986 13402501 40 18411413990966437131 13583140 156 17460042768709488722 13617811 41 18410001135816384461 13782708 43 13326275023330521573 14251757 5 18265904733715737338 14363568 33 17977118069199820017 14840074 17 18041006141498788125 14955137 171 18053118490671288275 15001296 14 17829053456473321005 15297060 5 18341062877640514272 15575132 122 18187651335773237925 15975801 100 17822016368230389372 17492 54 18262783126305758981 17852330 162 18264510515493575092 20764821 26 18200008738431057546 21623110 236 18337963302917008921 21857420 4 15903720721475896790 23536364 44 17630347263381671740 23559900 14 18189892007168637467 350125 39 18411702063224222850 4098825 35 18338530724579875084 469060 322 16805602637287119422 6287921 2 18052548672474232013 6371009 1 18195513818827350578 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.55 12.9 3.74 1.68 0.38 0.8 -0.24 -5.37 4 -0.51 0.6 0.51 -0.69 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1278.054 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 13 61 113 109 104 55 140 71 53 121 92 69 66 51 77 128 29 58 24 57 90 19 40 26 125 143 63 118 83 34 49 139 14 84 9 97 76 27 141 35 60 80 103 79 2 21 56 73 46 65 78 87 86 111 98 54 72 89 67 132 99 88 33 39 110 114 74 102 123 108 41 25 115 120 45 93 22 10 82 85 107 38 1 64 17 7 47 15 124 75 52 28 135 48 62 91 32 101 30 6 116 122 4 31 11 129 44 43 18 12 37 94 142 100 105 138 50 5 117 126 20 70 96 23 133 134 127 42 119 68 36 136 81 8 112 16 130 131 95 59 106 137 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.2 10 0.1 11 0.09 12 0.12 14 0.54 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 0.1 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 37 0.37 4 -0.84 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.37 8 0.3 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 10 17 18 24 25 26 rings 6 11 12 15 16 19 20 rings 6 21 22 27 28 29 30 rings 7 1 6 12 15 21 22 23 rings 30 0 0 0 0 0 0 0 1 4