2848107 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 10 5 11 25 7 12 26 8 10 27 6 9 22 7 10 8 23 24 13 14 12 15 16 19 28 20 29 17 30 18 31 18 32 33 21 34 21 35 36 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 2 6 9 22 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 -3.0683 0.6271 1.3769 -1.7525 -0.7165 -0.8036 0.1091 -0.421 -1.3393 -2.0294 1.7933 2.1393 -1.8872 -1.3587 2.7036 3.3607 3.9031 4.2314 -2.4582 -1.9299 -2.4796 -1.305 0.1213 -0.466 0.6508 1.8297 -2.4211 -1.8751 -0.9286 2.467 3.6452 4.5715 5.1609 -2.8856 -1.9434 -2.9232 -1.9241 0.2772 -1.6894 -3.3562 -0.0675 -1.3837 -2.0513 -3.3545 1.0875 -2.2179 0.315 -0.5774 2.1645 1.0636 1.3537 -0.3787 1.528 0.6597 3.2245 2.1234 3.2039 -0.1752 -4.2173 -3.3915 0.834 -2.3082 -4.1053 2.1928 0.2504 2.0578 -1.0555 2.341 0.7821 4.0661 2.1096 4.0296 -0.9735 -1.5088 0.6829 0.3269 -1.0607 -0.3805 0.3356 0.8515 -0.2929 -0.4069 -0.7581 0.2762 -0.9853 1.0994 -1.0699 0.965 -0.3817 0.6439 -0.2808 1.8038 1.1137 -1.9833 0.4557 1.9433 -2.3596 1.3484 0.4764 -2.0715 1.6745 -1.8673 1.7698 -0.6478 1.191 -0.8181 2.8897 1.6623 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002B756B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18194411206586699185 11112241 14 14464327049693851776 11578080 2 14611869132266143977 11640471 11 17627213577258515241 12788726 201 18339360880483988887 12954195 1 18193296272105689388 13027679 85 17905045107705615975 13132413 78 18050579735444352855 13140716 1 17975698603798757298 13681431 1 17406844350213765165 14081887 123 18195794396424707680 14178342 30 18335687357118770266 14787075 74 18272354374804282245 14817 1 14611147659290817933 14955137 171 17332545479095980059 15420108 30 17189514396441349867 15475509 84 17395608402778935483 16945 1 18262237840872753222 17138139 8 17839700938820680789 18981168 100 17987253156815008724 19591789 44 17400637126513860254 19765921 60 17771619062400780801 20510252 161 18339072804306249986 20600515 1 17552664824916094494 20775438 99 16180691059103996942 21524375 3 18128531561704458148 21731228 192 18265620887795714688 23419403 2 17627207281337495861 23558518 356 18411137991683223422 23559900 14 18047461512162973196 283562 15 18337946908784383346 31174 14 17327480025021746113 350125 39 18266752289413420507 35225 105 18196118648895924264 3729539 64 17257696255437641158 427121 178 17769975356999190137 4340502 62 18126009270005651385 474 4 17908420251820713873 495365 180 17760084021452544805 6438718 38 18059586826997792551 6992083 37 18040991830867827948 81228 2 18268729353164462589 9981440 41 17416944211129782314 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.36 5.56 4.23 1.36 4.74 2.25 -0.13 -4.23 -0.69 -3.76 -0.69 -0.34 -0.48 -1.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 918.18 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.62 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.87 20 -0.15 21 -0.15 25 0.4 26 0.4 27 0.37 28 0.15 29 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.73 5 0.65 6 -0.12 7 -0.04 8 0.44 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 donor 5 4 6 7 8 10 rings 6 11 12 15 16 17 18 rings 6 9 13 14 19 20 21 rings 7 2 3 5 6 7 11 12 rings 21 1 0 1 0 0 0 0 1 8