57402720 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 8 8 7 7 7 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 2 2 3 3 4 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 14 15 15 16 17 17 18 19 19 19 20 20 20 21 21 21 11 20 13 21 4 8 14 16 18 7 8 10 9 14 12 15 16 11 22 13 13 23 24 17 25 26 18 27 19 28 29 30 31 32 33 34 35 36 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 2 1 1 2 1 1 1 2 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 -2.1728 -4.355 -1.4227 -0.1649 3.7534 -0.5029 0.7775 -1.603 1.99 -0.7049 -1.9942 -2.883 -3.0847 0.8998 2.5539 2.6228 3.7169 4.2724 5.5197 -2.2216 -4.9967 0.1277 -3.747 1.8614 2.099 2.2337 4.166 6.3321 5.8392 5.3531 -2.374 -1.2786 -3.0555 -5.9972 -5.0931 -4.4389 -2.5575 -0.8451 2.9044 3.4436 -0.7377 0.7041 1.2576 1.5748 0.466 -0.6843 -1.2102 1.0268 -0.353 2.6276 0.1474 0.0035 -0.6133 -1.0275 -1.8466 -3.2778 -1.0029 -1.3806 1.6863 3.1299 0.4836 0.2167 -0.8686 -1.294 -2.0964 -2.7835 -4.3361 -3.1691 -2.9292 -1.409 -0.0361 -1.7021 0.1086 -0.0615 -0.2039 -0.2001 -1.0892 -0.0429 -0.0393 -0.128 0.045 0.0359 0.0307 -0.1317 -0.0533 -0.1193 1.2755 -1.0975 1.3249 0.125 0.1406 -1.1222 1.2027 0.1036 -0.198 -0.1218 2.2039 -2.0891 2.2787 0.6232 -0.8765 0.6816 -0.8936 -1.6672 -1.7397 1.0305 1.7069 1.8335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BE56000000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.483 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18124288551746027754 10616163 171 18265051341157895346 11543360 7 15285643222105919121 12236239 1 17676209027231873974 12363563 72 18409733971168595428 12403259 327 16343707676625476635 12553582 1 18408598188589841314 12633257 1 17632860840909171370 12714826 92 17967803942881272261 12788726 201 18335997393116477928 13140716 1 18268711795596905363 13862211 1 18411136953018471391 13911987 19 14708077388356997862 14863182 85 16677536165875481391 15042514 8 18264493888324659089 15442244 35 18268151044872227321 15885798 251 18410014351145001513 16752209 62 18189320304245621577 16945 1 18410852148951359549 17492 89 17979634859922285207 17804303 29 18341611494992468440 19141452 34 18130506418080245455 19784866 135 18337951190876879074 20028762 73 18129665322325190519 20291156 8 18334574672082401226 20600515 1 18201446890776129233 20905425 154 18125160424899927374 21029758 27 18260835907960521237 21267235 1 18335428953973377850 21634736 98 18187369852533581516 22182313 1 18198351650165132351 2297311 6 18339652144292612486 23184049 29 18266173009983426452 23366157 5 17899413378867410373 23402539 116 18271798000287204373 23557571 272 18343302531692666984 23559900 14 18340198601861975208 2748010 2 18337376236622403029 3004659 81 17967533458878885142 314173 41 18335708294367056082 335352 9 18409729548175324157 34934 24 18194967567596025948 465052 167 18262252122108536987 5104073 3 18411984654291284777 559249 180 18043807585620546714 56633871 153 18342744035325582115 59755656 215 18193272984212618519 602551 16 18340763724952661026 7097593 13 18052539060785491529 7364860 26 18124880311296084392 77492 1 17459477645877135256 7970288 3 18407760352161283859 81228 2 18339933614436617048 8863177 126 17606699164918647059 9709674 26 18048595112350364459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 405.49 8.99 3.25 1.02 4.17 0.92 0.12 -6.79 1.69 -1.72 -0.75 0.34 -0.34 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 4 3 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 0.08 14 0.16 15 -0.15 16 0.16 17 -0.15 18 0.17 19 0.14 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.31 4 -0.31 5 -0.62 8 0.31 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 6 1 1 acceptor 1 2 acceptor 1 5 acceptor 6 3 4 6 7 8 14 rings 6 5 9 15 16 17 18 rings 6 6 8 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 1