53223363 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 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 18 18 18 10 11 18 17 28 17 7 16 7 8 10 9 11 19 14 17 12 13 13 20 21 15 22 16 23 24 25 26 27 1 1 1 1 1 2 1 2 1 1 2 2 2 1 1 1 1 1 2 1 1 2 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 0.0626 -3.4832 2.2212 0.5446 1.4613 -0.3364 1.0742 -1.2403 1.9308 -0.7935 -2.601 -2.1543 -3.058 3.2708 3.7072 2.7712 1.4828 -4.8598 -0.8942 -2.5087 -4.1001 4.0005 4.7475 3.0607 -5.4175 -5.0321 -5.2481 1.9126 0.9664 -0.2849 -2.8412 -2.0948 1.8055 0.4503 0.5612 0.1328 -0.5251 0.6604 0.0251 0.5529 0.2353 -0.3212 0.9447 1.9652 -1.8541 -0.3785 -0.033 0.7165 0.1677 -1.1246 1.1279 2.9711 -0.632 -1.1878 0.5819 -3.7325 -2.395 1.6076 0.2987 -1.0424 0.5544 -0.1081 0.1944 0.9057 0.1148 -1.4091 0.6187 -1.6963 -0.6824 0.4248 0.7995 0.8484 -0.2773 1.2436 1.9238 -2.7098 -0.9751 0.3717 1.0427 1.1341 2.1511 0.526 0.8877 0.029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032C1FC300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.8989 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18270125749958970906 11471102 22 18410852135828755960 11582403 64 16093672113977534460 12202030 40 17896043139462520147 12236239 1 17203603808948901056 12363563 72 16588312738980963369 12491281 212 16271643507150574944 13140716 1 18198614626670090024 13294875 104 12247401112204845700 13538477 17 16702006600305031301 13583140 156 18202283632864207473 14252887 29 18041290915067819771 14289901 80 18342733023028655873 14787075 74 16477929643789482365 14817 1 12406780068605617726 15219456 202 18260540095971350957 15309172 13 18339915021797297696 15501101 241 18334865999650798312 15775835 57 16845856805904585041 16945 1 18411412908465866788 18175812 5 17968085443490701484 18186145 218 18059851813832683904 19049666 15 17971743385484872605 19422 9 17132108069789983572 204376 136 18268702991014168824 20645477 70 18270102518744455271 21756936 100 17485931040874784944 22079108 93 17772467034741284225 23402539 116 16878213238413288731 23557571 272 17386006126650239581 23559900 14 17023734594935540434 2748010 2 17822284626954094495 276578 36 17775007907481703274 31174 14 18337956692513973458 3286 77 18337116644118664363 4340502 62 18130798910069946907 458136 41 18411423942521797302 474 4 17343480483232999272 633830 44 17845661472458357980 77492 1 17203314624579688612 81228 2 17168708492913227261 8272917 22 18059300864028040905 9999458 23 18341342183589947788 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 340.57 6.63 1.92 1.58 4.14 1.16 -0.68 -0.44 3.36 -2.25 0.03 1.34 -0.29 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 744.654 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.9 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2012.02.08 2 14 15 6 11 5 12 16 1 13 7 8 3 4 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 0.19 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 0.63 18 0.28 19 0.15 2 -0.36 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 28 0.5 3 -0.65 4 -0.57 5 -0.62 7 0.31 8 -0.15 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 17 anion 6 5 7 9 14 15 16 rings 6 6 8 10 11 12 13 rings 18 0 0 0 0 0 0 0 1 1