2632862 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 16 9 9 9 8 8 8 7 7 7 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 1 2 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 21 21 23 23 23 24 25 25 26 26 27 5 6 8 13 28 28 28 22 11 12 18 22 43 21 22 44 16 29 30 17 31 32 14 15 19 33 20 34 35 36 37 38 39 40 19 20 41 42 24 25 24 26 28 45 27 46 27 47 48 2 2 1 1 1 1 1 2 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 1 2 2 1 1 1 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 -5.6483 8.498 7.547 7.3103 -6.1862 -5.8428 1.0343 -6.185 0.1982 2.4707 -6.3447 -5.6276 -3.9026 -3.4046 -3.0745 -7.7458 -6.6371 -1.1771 -2.0296 -1.6996 3.7421 1.2208 6.1209 4.868 3.834 6.2304 5.0868 7.344 -6.1427 -5.6166 -5.4236 -4.6874 -4.0502 -3.4628 -7.9616 -8.494 -7.8747 -6.8046 -7.6049 -6.2841 -1.6362 -1.1077 0.5031 2.4715 4.7839 3.0008 7.1973 5.1734 -0.0777 -0.0042 -1.7403 -1.3401 -1.3569 1.0917 1.3907 0.267 -0.7758 -0.3941 -0.8738 1.4666 -0.2863 -1.5455 0.8146 -1.439 2.0121 -0.6115 -1.7094 0.6506 0.2268 0.2011 0.0743 -0.5387 1.588 1.4439 2.2008 -0.7347 -0.5964 -1.6573 2.2472 1.2214 -2.4129 1.805 -1.8014 -0.6779 -2.277 1.347 2.1879 2.9672 -2.6987 1.5487 -1.7244 -1.3944 -1.6062 2.243 1.9394 3.2674 0.9716 -0.4446 0.4414 -1.6828 1.3965 1.8088 0.5674 -0.6306 0.2568 0.0983 -1.5679 -1.3054 0.7581 0.4785 0.8756 -1.4517 -2.2951 0.4246 0.3102 0.7074 0.0838 0.3321 -0.1866 -0.1711 0.3236 0.053 0.3081 -0.4601 -2.6062 -1.3373 -0.5653 -1.8108 0.3857 1.0915 -0.4428 -1.6976 -2.1439 -3.1465 -1.8128 -2.698 0.0903 0.8106 0.0533 -0.0848 -0.3583 0.5287 0.0451 0.4946 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00282C9E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.4181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.588 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 17632581560481095179 10554248 39 18272656770556227036 11135926 11 17988646268444982023 11315181 36 18341900709436728977 11386260 185 18412544349535597852 11719270 70 17561370561213122614 12082328 90 17489588961630684229 12091667 2 17022625286640070587 12516196 113 15123795080643524410 12592606 108 17989209244405388910 13914758 101 18260823787219660716 14251764 18 18131636694874812736 14856354 85 15068629314055946571 15183329 4 18410570682332319186 15419008 47 17894907442714911220 15461852 350 16515404110428019619 195137 175 14345797145087035286 20281389 69 18260548947941425657 21150785 3 18271520992266567207 21315759 40 17346887757797061826 21315763 28 18131355223512620001 23081809 10 17203617003299548288 23559900 14 18129377262234687368 23576562 1 17969497294405183773 2838139 119 17989209243951831793 3004659 81 18409732872511646840 335352 9 18341899606727425030 3711267 37 13912610429169631006 4015057 19 17916863655477492673 4073 2 18116441526073718218 4339292 15 15051439541104681941 445580 37 17167863041237822797 5758199 1 10953457431693881504 59755656 215 18260266326630394394 9953998 17 10663823001364526007 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 525.7 26.89 1.9 1.44 20.75 0.45 -0.42 -1.78 -9.61 -0.48 -0.33 -3.16 0.23 1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1090.791 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 303.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 13 9 14 20 18 22 10 25 15 11 17 24 5 28 23 16 4 26 8 2 21 7 19 12 3 27 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 -0.55 11 0.36 12 0.36 13 -0.01 14 -0.15 15 -0.15 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 0.69 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 33 0.15 34 0.15 4 -0.34 41 0.15 42 0.15 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 13 14 15 18 19 20 rings 6 21 23 24 25 26 27 rings 28 0 0 0 0 0 0 0 1 3