22174010 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 35 8 8 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 1 1 1 1 1 2 -1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 17 19 19 5 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 15 19 46 3 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 8.1176 7.1546 5.883 -1.7489 -0.5018 -3.0741 0.7891 -4.2889 1.9946 -5.621 3.3164 -6.8796 4.5231 -8.1806 5.8491 -9.4012 6.2995 -10.6951 6.4641 -1.8243 -1.6105 -0.6413 -0.408 -3.2019 -3.0252 0.6931 0.9489 -4.187 -4.3075 1.8282 2.0776 -5.6826 -5.6195 3.4666 3.2413 -6.8682 -6.8467 4.6122 4.3417 -8.1743 -8.2421 6.6093 5.7637 -9.3548 -9.4025 5.6881 -10.7393 -10.7871 -11.556 0.2602 -1.0517 -2.2725 0.1403 0.4607 0.1244 0.4859 -0.1426 0.8483 -0.0802 0.8763 -0.2479 1.2134 -0.1124 1.3141 -0.3765 -0.0064 -0.2076 -1.2258 0.8762 -0.8363 1.4348 -0.2817 1.0907 -0.6383 1.2151 -0.4956 -1.1279 0.5957 1.8307 0.1246 0.8854 -0.8504 -0.102 1.6115 0.4991 -1.2322 0.4733 2.1787 -0.8207 0.8948 1.6747 2.0833 -1.3934 0.3143 -0.2544 -0.9055 0.8105 -0.4014 1.4168 -1.2653 0.1864 0.2855 -0.5459 -0.4846 0.2767 0.407 -0.5943 -0.3484 0.1813 0.5096 -0.6958 -0.2844 0.0715 0.5976 0.6914 -0.1827 -0.2226 1.0962 0.7666 -1.031 -1.3479 -0.9877 -1.2712 1.09 0.7385 0.8779 1.2181 -1.0536 -1.4146 -0.8666 -1.13 0.6524 0.9919 1.3128 0.9928 -1.4997 -1.1852 -1.1217 -0.7137 -0.634 0.8496 1.0042 1.4488 1.5654 -1.0249 -0.5745 0.4646 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0152593A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.1098 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.427 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15841832261369376640 11638347 137 17632300059808551023 13533116 47 17775003463108624910 13617811 41 15936411122146281502 13885169 127 18334294245858867781 14202775 3 18114187471740442891 14216079 64 18113335301880864884 14251764 18 17846501430838338337 14251764 46 18334011700585727585 14428016 248 12540694809050565407 15510794 2 17458347476292551705 155225 1 12895066345804599794 20621476 8 17167857574292781965 20771845 171 13551470320525426658 20812841 46 17060334145509978064 21095086 128 15646767895016989041 21150785 3 12107786311474172257 21360442 33 11675416519706504024 21360442 67 12684808901150827224 21360443 126 13623535661977890681 21362267 313 15338574730275633655 22224240 67 12247680470158779341 232437 2 16950281828664604195 23521765 1 18413109485716283109 246663 6 17385724703782861481 2835820 82 18266742381130402398 28498 318 18334294262737627917 33532 11 18407758127325474003 33684 2 17967248698626609569 5283156 175 18273216395983148225 59520757 100 15502669242227743835 8209 1 16515400786028009901 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 385.21 36.82 1.22 0.98 59.66 0.41 0.08 7.97 4.9 -3.1 -0.15 -1.43 0.03 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 692.628 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 68 32 98 27 16 125 54 85 93 91 37 50 126 35 56 124 113 137 11 62 135 46 44 141 111 95 40 73 143 26 131 9 138 61 17 105 74 127 148 94 47 10 121 78 88 123 82 107 6 115 102 53 145 136 57 23 8 77 134 65 49 103 128 75 100 122 22 30 5 83 12 97 51 89 20 96 36 132 15 112 42 86 87 70 21 43 28 19 81 106 39 18 108 118 33 129 66 104 31 147 55 76 69 13 59 4 84 120 72 140 92 99 116 133 29 3 144 149 79 142 114 139 109 25 52 90 7 2 58 146 80 130 24 34 101 45 117 150 110 41 67 71 60 14 64 48 38 119 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.23 17 0.12 19 0.91 2 -0.9 3 -0.9 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 19 1 0 1 0 0 0 0 1 1