56642945 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 17 7 7 7 7 7 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 2 2 3 3 3 4 5 5 6 7 7 7 8 8 9 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 8 10 4 11 26 9 6 10 17 10 12 13 9 17 14 15 16 18 24 19 25 27 28 29 21 30 22 31 32 20 33 20 34 35 23 36 23 37 1 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 4 -1 3 9 8 14 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 6.4715 -1.357 1.4339 1.3743 -3.0679 -2.6018 -2.9429 -0.9184 0.2396 -2.4275 2.6301 -2.0801 -4.3023 0.1125 2.6654 3.7825 -1.5295 -2.5768 -4.799 -3.9362 3.8534 4.9704 5.0058 -1.0143 -5.0013 0.6274 0.7038 0.5018 -0.9299 1.7738 3.7924 -1.1923 -1.9049 -5.8578 -4.323 3.8662 5.861 -2.2868 0.8774 0.7957 1.9277 1.1417 2.3676 -0.8566 2.0992 2.5976 0.4563 0.0637 -1.85 -1.1291 3.8952 -1.1414 0.5418 2.8431 -3.1161 -2.395 -3.3885 -1.8683 -0.1851 -1.3901 -1.6711 -0.3732 0.4215 4.675 3.724 4.2161 -1.525 1.4768 3.8292 -3.8905 -2.607 -4.3741 -2.8058 0.1995 0.3465 -0.3884 0.0154 -0.7087 1.269 1.5856 -0.0205 -0.05 -0.7672 0.3015 0.094 -0.4835 0.1321 -1.5769 0.7956 -0.5295 0.9265 -0.7941 -0.1784 -0.6415 0.8738 -0.4515 0.2502 -0.6036 0.4818 0.5 -1.0894 -2.5843 -1.6463 1.2852 -1.0832 1.219 -1.1526 -0.0617 -0.8832 1.4238 -0.9419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D8100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1501 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 18118380884159715077 10616163 171 18341051822342005318 10622 236 17627213899872239063 11014199 57 18338518646214628866 11045515 52 18114175358845367365 11069576 57 17763731487968273143 11135609 187 17755868871992583892 11315621 246 18266469720074462486 11552529 35 18271804575766226376 12107183 9 18339934783564039723 12553582 1 18335411404726482738 12633257 1 17917721153602277801 12788726 201 18270978932580308587 13004483 165 18408876330835298169 13009979 54 18342185491522569497 13533116 47 17691402332519466055 13631057 29 18412261757771495818 14114206 34 17095803222507062072 14117953 113 18339359648324442743 14767858 380 17970081122368899164 14863182 85 17546719817047874832 14866123 147 18342461413924250515 15042514 8 18339924818306320620 15099037 8 18339366382675049537 15250474 111 18337108969708633370 15352361 1 18410290358480989038 15537594 2 18262254277696478306 17492 89 18120936363467079459 17780758 139 18272929380445800538 1813 80 18115576183814194633 19141452 34 18339366240661742377 19319366 153 17186443980356449037 20291156 8 18338514252325480303 20775438 99 17259879240964081567 20775530 9 18338225076499041515 21033648 29 15698013911230949987 21857420 4 15472771528352323854 235170 7 14057013684949153194 23559900 14 18270107045851202505 397830 11 18200291253818886106 4409770 3 17972025951404817869 46194498 28 16952243459554277575 484985 159 18189885427183710238 5104073 3 18201147768738649074 56633871 153 18341901796538994163 5924683 9 18341891857641006912 602551 16 18272653394748686090 7970288 3 18338231669311433214 88748 71 18192152822614678835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.29 11.61 4.65 1.1 13.01 1.58 0.08 -12.87 0.92 -3.41 -1.13 -0.33 0.68 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.996 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 39 29 22 27 32 35 21 16 20 4 34 31 41 30 10 17 38 18 13 3 12 5 6 36 28 2 40 15 33 9 23 14 37 24 19 11 8 7 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.62 11 0.1 12 -0.15 13 -0.15 14 0.06 15 -0.15 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.15 25 0.15 26 0.4 3 -0.46 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.49 5 -0.31 6 -0.31 8 0.4 9 0.3 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 6 1 3 donor 1 4 acceptor 3 2 5 10 cation 6 11 15 16 21 22 23 rings 6 2 5 6 8 10 17 rings 6 7 12 13 18 19 20 rings 23 0 0 0 1 1 0 0 1 3