53383240 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 33 33 33 20 27 21 27 14 15 32 33 9 11 15 10 13 14 26 39 10 14 34 12 13 16 17 18 19 25 23 35 20 36 22 37 24 38 21 22 40 24 41 42 43 44 45 28 29 46 47 30 48 31 49 32 50 32 51 52 53 54 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 9 6 10 14 34 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -1.3493 -1.2569 0.3073 3.7251 -6.1858 2.3408 2.4448 -1.15 1.2058 1.5512 3.1613 0.8133 3.152 0.0812 2.6079 3.9422 0.0765 0.8674 3.928 -0.5877 -0.5348 0.1853 4.7078 4.7025 1.4226 -2.4301 -1.7704 -3.5721 -2.5502 -4.8341 -3.8122 -4.9541 -6.2356 0.938 3.952 0.0217 1.448 3.9362 -1.1556 0.2259 5.3039 5.2986 1.6964 1.1344 0.5785 -1.4284 -2.8656 -3.4924 -1.7122 -5.72 -3.8346 -5.8374 -5.7463 -7.2912 4.5653 5.6889 -2.0803 -2.2825 -2.6879 -1.2453 0.8012 -0.6683 -0.3153 0.8776 -1.4123 2.1657 -0.3972 -1.1363 -1.9345 -2.557 2.7051 2.8215 -0.5354 3.8938 4.5355 4.0241 -2.6839 -1.6732 -2.2239 -1.1821 5.7014 -0.5849 -2.2852 -1.091 -2.7914 -2.1943 -3.8178 0.0484 -3.3801 2.2099 2.4032 0.2541 0.1388 4.5336 -3.5778 -1.7699 -2.9964 -1.3213 -2.5999 6.6162 5.712 0.2756 -2.799 -0.6217 -3.6502 -3.5796 -4.6906 -4.0767 -1.5887 0.5412 -0.4722 2.5856 -0.5224 0.9966 -0.9748 0.7192 0.8416 -0.039 -0.171 0.1513 -1.1433 0.2779 2.1938 -0.3968 -0.9059 1.3939 -2.3035 -0.6825 0.5336 1.5936 -1.5584 -2.5113 3.0869 0.4034 -0.8063 0.9373 -0.4418 0.6263 -0.7529 -0.2188 -1.3925 1.8387 0.3124 -1.8695 2.2125 -3.0517 1.3391 2.5495 -1.7181 -3.4136 3.8122 3.6309 2.5054 -1.3038 -0.7644 1.5967 -0.8917 1.0451 -1.4152 -2.3846 -0.9471 -1.5257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E904800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 128.5208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.087 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18117579511539003548 10930396 42 17909815868176321440 10937287 8 17042322216970648453 11115154 58 18340786913211878309 11386260 185 18268136743163966967 11421498 54 18187939321941864770 12160290 23 17979053999601071372 12166972 35 18058740220794499563 12788726 201 18190185585394596539 12977781 61 17340706106427637342 13540713 5 17679311767657863850 13692114 37 17763448531523315117 14114206 34 18187661175495866259 14251757 5 18194691358491845869 15420108 30 17481122928044548184 15439362 3 17400920198696808621 16988056 13 18266738180989315533 1813 80 18341610434093725043 18681886 176 18200313363044753423 20775438 99 17766546233810443711 21344244 181 17118622276175834261 21860390 5 18124319564670851365 23522609 53 17196884853746171651 23559900 14 18128819831958241191 244849 19 17271143343075420338 24941158 1 17980461679949510501 3388396 114 17903115349341558428 376196 1 17256235476623935355 4017518 198 17338165543405111572 4409770 3 18050856515810903405 57527358 35 15479345277121489328 6086070 43 18336811079635819847 6691757 9 17478325336877822930 7164475 11 18264503788851933246 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 634.83 9.97 7.78 2.23 11.51 15.69 -0.9 -17.34 5.03 5.2 1.11 -2.74 -1.33 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1408.968 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 3 7 16 13 14 21 18 6 11 20 10 17 1 4 12 15 9 2 5 8 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 0.3 11 0.12 12 0.09 13 0.18 14 0.57 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.06 26 0.12 27 0.56 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.48 7 -0.63 8 -0.55 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 1 2 20 21 27 rings 6 11 13 16 19 23 24 rings 6 12 17 18 20 21 22 rings 6 26 28 29 30 31 32 rings 6 6 7 9 10 11 13 rings 33 1 0 1 0 0 0 0 1 5