60142185 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 8 8 8 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 2 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 12 12 12 14 14 14 15 15 15 11 14 13 39 13 5 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 30 31 13 32 33 15 34 35 36 37 38 1 1 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 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 -6.0961 7.6064 6.5624 0.1283 -1.1232 1.4019 -2.431 2.6895 -3.6831 3.9629 -4.9665 5.2325 6.5039 -7.3131 -8.4748 0.1231 0.117 -1.1241 -1.0854 1.4117 1.3878 -2.4398 -2.4627 2.7008 2.6878 -3.6736 -3.6798 3.9386 3.9873 -4.9973 -4.9944 5.2473 5.241 -7.365 -7.3613 -8.4353 -8.4317 -9.4298 8.4349 0.3851 -0.5758 1.4393 -0.6179 0.2624 0.2293 -0.5355 -0.6003 0.3474 0.2518 -0.4758 -0.6008 0.2186 -0.3492 0.6214 -1.2058 -1.3276 0.9443 0.8883 0.9329 0.8325 -1.2008 -1.1777 -1.2185 -1.2892 0.9876 1.0296 0.9057 0.9109 -1.131 -1.0991 -1.2714 -1.2049 -0.9995 -0.9682 1.2567 1.2876 0.0885 -0.0513 0.0165 0.0284 -0.0313 -0.073 -0.0144 -0.005 -0.0053 -0.0327 0.0209 0.0097 0.0038 0.048 0.0175 0.0011 0.0158 -0.9984 0.7627 -0.8738 0.8859 -0.8467 0.9113 0.8669 -0.8942 -0.9388 0.8211 0.9117 -0.8383 0.8904 -0.8671 0.8825 -0.8979 -0.8187 0.9621 0.8815 -0.9019 0.9068 -0.8522 0.0044 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395B26900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.4714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.357 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18343582945944122927 11315181 36 18131636699554811147 11638347 137 16660358161144852258 12091667 2 18413671314804429511 13533116 47 17168132405028978594 14123256 10 18411136930820454665 14251764 18 18202567267713602129 14251764 46 18344145891481296578 14729087 3 17748821896370035749 17834076 25 18410573989446431431 18006028 8 17561363980953797409 20281389 69 18260264148860487788 20621476 8 18187644686984398535 20767249 213 18413671322328786262 21130983 4 18411702097003523896 21150785 3 15626504990902004581 22224240 67 17385723612418284443 23035841 295 11097855194516454217 23521765 1 18341894091182262659 33532 11 9727641591710420460 33684 2 18413388726787656483 42788 4 18410573985156732390 59567204 34 17560243519288416217 8209 1 18411136935104891951 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 291.09 26.31 0.9 0.6 11 0.1 0 3.4 -0.29 -0.57 0 0.05 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 528.382 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 42 8 2 4 11 30 36 34 35 44 31 16 7 40 19 39 17 13 24 3 25 6 41 10 9 21 12 18 27 37 29 14 38 22 43 23 5 26 32 28 20 15 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.56 11 0.28 12 0.06 13 0.66 14 0.28 2 -0.65 3 -0.57 39 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 13 anion 15 0 0 0 0 0 0 0 1 1