18893764 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 8 8 8 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 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 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 18 18 19 19 21 21 22 23 23 24 25 25 25 26 26 28 28 29 30 31 31 31 32 32 32 12 17 14 15 20 25 24 31 20 29 32 27 14 15 16 17 22 23 27 44 13 14 33 15 34 35 36 37 38 18 19 20 21 39 22 40 41 24 26 28 27 42 43 30 45 29 46 30 47 48 49 50 51 52 53 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 1 13 14 33 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 50 51 52 53 1.8811 0.0718 -0.6891 2.188 -1.9023 1.8328 -5.6246 -0.5335 -0.6587 4.4569 -0.8145 1.5706 1.3659 0.2603 -0.1171 -2.0574 3.4396 3.5579 4.8004 2.4535 5.8714 5.6495 -2.0365 -2.5565 1.1185 -2.722 -0.1708 -3.7622 -4.4479 -3.9277 -2.2246 -6.2728 2.3753 1.8538 1.7107 -2.124 -2.6132 -2.4797 4.9517 6.8491 6.4521 1.3279 1.0478 -0.3692 -2.3858 -4.1683 -4.408 -3.2728 -2.0305 -1.5928 -7.1926 -6.5693 -5.6638 -1.0829 -3.7506 -1.7674 2.1624 1.7101 2.1554 -0.6221 2.0181 -2.8341 -1.3656 2.0818 -2.496 -2.0677 -3.1265 -2.1728 -3.2057 -0.4764 0.8123 1.2144 1.7617 0.3281 -0.9389 1.396 1.2236 3.0981 0.8902 2.3333 0.5453 0.0395 0.2119 3.0374 -1.1128 -3.2323 -2.7773 -1.0597 -4.2926 -2.8798 -2.7497 2.2153 0.6201 -1.6676 3.6827 3.8061 2.4154 0.98 0.409 -0.157 3.0971 3.7524 3.2947 -1.611 -0.2967 -1.8666 -1.3605 -1.6911 2.4137 1.0938 -2.3028 -1.1805 -0.458 2.6038 0.3308 -0.7718 0.2697 -0.2611 1.188 -0.6554 1.4117 0.236 -0.7246 -0.2294 0.2479 -0.1861 0.2161 -0.299 0.0724 -1.2104 1.2676 1.1769 1.4746 -1.3887 -0.2843 0.9985 -2.7122 0.7145 -0.3498 1.8661 1.4312 0.132 1.1182 -0.6642 0.6438 0.5819 -0.3462 2.1694 0.4342 -0.5821 2.1998 -2.3879 1.8984 -3.0217 -1.9065 -3.5668 0.3908 1.3821 1.2249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01204BC400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.1495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.828 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18341624702560385190 11421498 54 16773524269683234355 11578080 2 17057791087364291450 12156800 1 17833503051614155906 12422481 6 17975159804979516995 12597179 24 17698421549893818288 12838863 1 18341324522864281522 13402501 40 18410295834548148779 14040221 97 18048598411608428244 15324884 4 17898555721818486729 15975801 100 17967797354290631572 17492 54 18408037394820525803 19930381 70 18200322013351103975 20028762 73 18060421279320299558 20429585 67 18271812293854157811 20764821 26 18127691754122417856 22393880 68 17971189218934653502 238 59 18119778418671494349 3383291 50 18342735175266986354 35225 105 17975941527001072556 3524813 1 18334576849625591047 392239 28 18200326510503648915 463206 1 18272652393678252385 469060 322 17751383835165757275 484989 97 18265904738016473451 508706 21 17750246823819524383 58260988 393 15195297391113156122 6287921 2 17698452018011825450 6669772 16 18267849757211575888 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.37 10.54 4.26 2.01 0.5 1.57 0.12 0.39 0.93 -0.21 0.29 -1.22 -0.99 1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.083 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 75 11 77 31 18 25 46 21 167 60 86 22 45 50 133 128 151 41 32 72 53 108 95 33 87 37 42 28 20 118 55 6 82 14 7 19 2 166 34 119 129 49 62 147 65 17 48 29 23 5 8 141 80 155 168 9 106 140 36 64 52 90 163 123 59 111 13 58 74 38 79 56 12 44 27 16 149 78 66 100 81 85 61 154 35 101 63 142 4 68 51 110 158 121 150 105 103 57 161 165 125 54 24 157 69 76 162 71 107 47 91 70 152 144 131 84 139 153 104 117 113 30 3 40 93 43 137 39 116 156 109 160 102 10 164 120 138 134 15 159 143 148 146 122 97 94 124 73 26 88 89 115 132 126 92 130 114 99 127 145 112 135 96 98 67 83 136 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.33 10 -0.62 11 -0.55 12 0.29 13 0.06 14 0.57 15 0.57 16 0.3 17 0.41 18 0.09 19 -0.15 2 -0.57 20 0.63 21 -0.15 22 0.16 23 0.12 24 0.08 25 0.34 26 -0.15 27 0.57 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 0.28 32 0.28 39 0.15 4 -0.43 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.57 7 -0.36 8 -0.57 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 12 13 14 15 rings 6 10 17 18 19 21 22 rings 6 23 24 26 28 29 30 rings 32 1 0 1 0 0 0 0 1 8