53377431 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 16 9 9 8 8 7 7 7 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 2 3 4 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 21 23 24 25 25 26 26 27 24 27 21 22 14 23 12 14 28 10 13 11 23 33 10 11 15 14 16 13 17 18 19 29 20 30 21 31 22 32 20 34 35 22 24 25 26 36 27 37 38 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 0.7937 -5.934 -4.5464 -0.1767 4.2288 -2.1019 -0.6881 2.0902 1.2847 -0.1015 2.3233 -2.7322 -2.011 -0.7928 1.5414 3.6185 -4.0545 -2.6359 2.8367 3.8754 -4.6662 -3.9578 3.0224 2.469 3.1267 2.2435 0.9446 -2.6215 0.7419 4.4778 -4.612 -2.0969 1.1273 3.0363 4.8831 4.1899 2.5455 0.077 -2.8042 -0.7748 -1.7818 2.9007 -1.2029 1.7887 0.7763 -0.2494 2.0396 1.6214 1.1117 0.8925 0.3879 2.1788 3.3934 1.5377 0.5072 -0.5197 3.8195 2.8917 -0.3978 -0.9116 -1.2936 -2.6415 -3.8503 -4.9241 -4.4954 2.1396 4.1282 0.8892 0.9012 -0.9273 -0.5077 4.8734 3.2248 -3.9673 -5.9586 -5.0942 0.5193 0.2067 -1.9207 2.096 -0.2905 1.4976 -0.7011 -0.0813 -0.2194 0.091 -0.2972 0.6308 -0.4511 1.3252 -0.4355 -0.5911 0.861 -1.3123 -0.7295 -0.8073 -0.0043 -1.0897 -0.0897 0.2045 0.268 0.579 0.7415 2.2968 -0.3852 -0.6771 1.7062 -2.164 0.1191 -0.8996 -1.0381 0.1006 0.6785 0.98 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E799700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17903923597076158020 10090160 65 18338515364764480900 1100329 8 18337670927571874182 11014199 57 17905609895831693610 11069576 57 18341596127684139951 11135609 187 18335706078607413452 11552529 35 17624405386423071050 11578080 2 18129358463216418112 11991303 11 17534354624310202020 12107183 9 17980492161464772137 12553582 1 18048321046445213006 12788726 201 17703807920050909113 13004483 165 17688023111493538464 13009979 54 17987241023632585586 13052359 8 17832989725903042400 13533116 47 18413105087632868203 13785724 45 17909000807177273879 138480 1 18264208006933009766 14117953 113 17332524575626729397 14659021 117 17467630391358839066 14844126 61 16819953098392582146 16993438 75 17540820928664463170 17138139 8 17698993312877141383 19319366 153 18268989963211317455 19930381 70 18335424517177241666 20028762 73 18343020004433385246 20511986 3 17917140689215574909 20642791 105 17255960594945140244 20645477 70 18187080689122461737 20764821 26 18265612276260224978 20775438 99 17396936264436838244 20775530 9 18122054317209612522 21133410 171 16669604882078942595 21133410 52 18266717191785599322 21421861 104 18199206022086599177 235170 7 17749099037265620589 23728640 28 16389576720734856778 345986 75 18059573534395667809 4409770 3 17472423626405004126 463206 1 18270960253804870699 5309563 4 18192432965782223578 563151 97 18337686286053898972 7097593 13 18053953848577155384 9777508 108 17474390652485906816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 518.27 8.77 6.23 1.26 9.89 4.83 0.15 2.32 -1.95 -8.78 0.98 1.13 -0.42 -2.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 18 14 12 19 16 5 9 4 11 3 13 10 8 20 22 6 7 17 21 15 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.36 11 0.12 12 0.12 13 0.18 14 0.63 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.19 22 0.19 23 0.71 24 -0.05 25 -0.15 26 -0.15 27 -0.11 28 0.37 29 0.15 3 -0.19 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.63 8 -0.55 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 5 1 24 25 26 27 rings 6 12 13 17 18 21 22 rings 6 6 7 10 12 13 14 rings 6 9 11 15 16 19 20 rings 27 0 0 0 0 0 0 0 1 10