44719487 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 14 14 5 14 9 13 10 13 7 23 24 6 7 15 8 11 16 17 9 18 10 12 12 19 20 21 22 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 1 6 7 15 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 -2.5402 2.4645 3.4476 -4.0572 -2.1346 -0.6492 -2.6417 0.1586 1.526 2.0874 -0.0756 1.3123 3.6797 -2.5778 -2.6017 -2.5063 -2.0873 -0.2619 -0.7052 1.7585 4.2649 4.2606 -4.3736 -4.605 -1.5846 -3.2778 -2.9325 0.2269 -1.4037 0.4456 -1.1552 0.1118 0.2329 -1.2262 -0.7271 -0.5739 0.4821 1.3119 1.4434 -0.7518 1.5831 0.9168 -2.036 -1.488 -1.5642 2.0587 2.274 -0.4898 -1.4536 -2.0724 -0.9291 2.0403 2.1585 1.615 1.2326 0.8266 -0.3656 -1.0659 -0.1376 -0.2169 -0.7103 0.3975 0.2948 -0.3859 -0.9123 -1.0014 0.4038 1.6405 -0.7234 0.0159 -1.6188 0.944 -1.3899 -1.5364 1.2928 -0.2057 -1.3777 -0.2367 1.6136 1.0263 2.6748 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02AA5D7F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.1971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18186240632411147814 11578080 2 18196904804190114025 124424 183 16298375868837166480 12759256 9 17677343817235904932 12932764 1 18408891711055214892 13296908 3 16443353069634011240 13296909 8 17917425398180930857 13581323 91 17418091048311297902 13583140 156 16127512792815767738 13760787 5 17822018592653714950 14144814 61 18333452044961828090 14289901 80 17275098457655435506 14993402 34 18335417997611980750 15653759 3 16056603157335715859 16945 1 17894638075571948612 17844478 74 16732996300989640532 18186145 218 15285363890375937428 19026448 4 16702025257896094660 19026448 5 18131356301992425152 19422 9 18272091582629204494 200 152 18410285947907999439 20201158 50 17385437722025094194 20279233 1 16660361493432883442 20645477 70 17531237336261353106 20711985 344 16661750069292419044 20715346 28 16153997953158675901 21061003 4 16951146005105260513 22112679 90 18272102616416291429 23402539 116 17418085482883293893 23402655 69 17968079920537130375 23419403 2 15821769665918323886 23493267 7 16199881565660454842 23557571 272 16558764407387502425 2748010 2 17824252701465427068 3286 77 18059561504166008090 63268167 104 18114743836221017261 6992083 37 18339368448469851389 77492 1 18412834594138343249 81228 2 16806433713538549652 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 265.52 6.05 1.53 1.22 0.23 0.19 -0.25 -1.72 -0.19 0.41 0.02 0.83 0.32 -1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 563.27 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.6 Conformer RMSD 7 2010.01.29 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 10 15 8 6 12 16 4 18 5 11 17 2 7 13 3 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.56 10 0.08 11 -0.15 12 -0.15 13 0.56 14 0.28 18 0.15 19 0.15 2 -0.36 20 0.15 23 0.36 24 0.36 3 -0.36 4 -0.99 5 0.42 6 -0.14 7 0.27 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 2 3 9 10 13 rings 6 6 8 9 10 11 12 rings 14 1 0 1 0 0 0 0 1 1