130829 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 8 8 7 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 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 5 30 16 41 10 14 15 5 6 10 19 7 11 8 20 21 9 22 23 9 24 25 26 27 28 29 12 13 16 31 17 32 33 34 35 36 37 38 18 18 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 4 5 6 10 19 3 1 5 1 4 7 11 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 -0.6023 3.1719 -2.2427 -1.3386 -0.305 -2.7632 -0.4171 -2.8045 -1.8454 -1.3756 1.1385 1.501 2.0743 -1.8017 -2.3405 2.8119 3.385 3.7539 -1.0721 -3.4547 -3.1498 0.2111 -0.0395 -2.5493 -3.8242 -2.1785 -1.8651 -0.3679 -1.7411 -0.3368 0.8178 1.8205 -1.9993 -0.7403 -2.3756 -2.6993 -3.0675 -1.3752 4.1197 4.7785 4.1132 1.4977 -1.6993 -2.1942 0.0289 1.1117 0.6034 2.3832 1.8344 2.9151 -1.1796 0.5908 -0.3273 1.0398 -2.6748 -3.3408 -0.8009 0.5663 -0.3542 -0.2675 -0.1381 0.8723 3.1826 2.1746 1.547 2.2355 3.296 3.7615 -1.5789 -0.8521 0.7786 -0.6803 1.768 -1.9479 -2.948 -3.5632 -3.0115 -4.072 -3.8425 0.9168 -0.7148 -1.9176 -1.6667 1.7365 -0.3069 0.1309 -0.316 0.2606 0.5609 1.1589 0.679 -0.816 -0.2556 0.7253 -1.1825 1.0157 -1.2289 0.7798 -1.128 -0.147 1.1473 0.6767 -0.7309 0.1466 1.5709 2.1864 1.1849 -0.294 1.3749 -0.9809 -1.7977 -2.2645 1.4881 -1.9473 1.8085 1.025 1.307 -2.2103 -0.8584 -1.3622 -1.8471 -0.115 1.6256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001FF0D00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.6155 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 18044631282601204517 12173636 292 18197497320550435084 12553582 1 18125163989569931975 12788726 201 18339651130490569451 13032168 30 18116438235664259504 13083527 12 17408492483657533859 13140716 1 18269560596834889961 13538477 17 18409172108032031508 14081887 123 18270102639166998592 14178342 30 18339348700542495170 14787075 74 17618508022590044804 15001771 113 18263360446354654025 15279307 12 18262245413005305250 15309172 13 18121788226895199561 15375462 189 18261682583073481059 15669948 3 18411706478023107708 15906896 17 18338246989664545163 16752209 62 18339353064076358149 16945 1 18342743983368664997 20028762 73 17846506967753140983 20442098 301 18410860949481689330 20510252 161 17986682480084157665 20645476 183 18265065651434901308 21452121 199 17768235061915249935 21634736 98 18191036788078436164 21731228 192 18052822446753747425 21731516 1 18052822730174473087 22112679 90 17982759624649002273 22445834 79 18114750334812634200 23184049 29 18198338644429231097 23402539 116 18131628972592407285 23419403 2 16896170582519389685 23500284 5 18335140954978280899 23557571 272 18130508625930377320 23559900 14 18059581231494065604 23598288 3 18338250361171869359 23598291 2 18187374198919114062 23598294 1 18270134503101988610 23728640 28 18340767040045246283 257057 1 18053932124780141679 2748010 2 18056473087388157965 427121 178 17127086454600440545 43471831 8 17979923713752062817 5845 1 12285672414638699413 58807428 26 17981334387075749153 6992083 37 18043806494529652052 7364860 26 17190943173336921239 77492 1 18188500077161482144 81228 2 18272362083906510001 84936 31 14926807710908112974 90525 40 18118687616905123608 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.71 5.5 3.44 1.39 4.04 1.23 0.01 1.4 -0.49 -3.95 -0.17 0.4 0.32 -1.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 732.893 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 202 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 34 5 13 28 54 57 12 37 33 30 51 35 14 56 53 45 29 31 46 39 48 23 17 21 58 2 38 52 47 41 27 6 43 19 49 55 1 44 40 50 36 24 22 18 32 11 26 9 16 20 25 10 7 15 8 42 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 0.27 15 0.27 16 0.08 17 -0.15 18 -0.15 2 -0.53 3 -0.81 30 0.4 31 0.15 32 0.15 39 0.15 40 0.15 41 0.45 5 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 2 donor 1 3 cation 6 11 12 13 16 17 18 rings 6 4 5 6 7 8 9 rings 18 2 0 2 0 0 0 0 1 3