4508775 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 16 16 8 7 7 7 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 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 12 12 12 13 13 13 15 15 16 16 8 11 14 10 5 10 22 14 25 13 14 26 9 10 11 9 12 17 18 19 20 21 15 23 24 16 27 28 29 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 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 4.5737 -3.8539 1.1544 -0.1516 -1.2636 -2.6062 2.1796 3.312 2.0703 1.0372 3.4596 3.644 -3.8123 -2.5387 -3.4372 -3.7672 1.1502 3.8167 4.2682 4.1802 2.738 -0.2152 -4.428 -4.3715 -1.1006 -1.7248 -2.878 -3.4724 -4.3317 -0.2827 2.3291 2.5583 1.005 1.8145 -0.0966 0.5452 -1.44 -0.8537 1.4606 1.0079 -2.8752 -0.9001 1.2863 -2.3445 -3.2141 -1.4249 2.0268 -3.2112 -3.0699 -3.4907 0.1724 -0.6617 -0.6314 2.8161 -0.5968 -2.7087 -4.255 -2.907 0.0927 0.1426 -0.7693 0.322 0.2591 0.207 -0.0944 0.121 0.0116 -0.2255 -0.0663 0.2522 0.1544 0.2054 0.1746 -0.787 0.0022 -0.1278 -0.5827 1.1871 0.2562 0.8972 1.0279 -0.7483 0.2723 0.1743 1.0331 -0.7109 -1.6605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044CC6700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.5114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 37.094 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18413111662399831359 11806522 49 18336547230613891784 12500047 106 18339919308196154385 12555020 224 18265604387069303981 12596599 1 18057338196938874874 13255334 9 18412268298616862758 14251705 54 18411421747403515159 14576447 43 18336829792306823886 14965852 173 18411138026427843113 15099037 8 18409732902149324993 15196674 1 18337955593076062242 15352361 1 18339359785658218735 17492 89 18410013260171320827 19107657 46 18411420574771519654 19141452 34 18337674096783036905 20261772 1 17774722090166975870 20281475 54 18336267851517983084 20291156 8 18411699923919000615 20621476 51 18272363205062318719 20645477 70 18192150404236309116 20681651 13 18202290212142117081 21054139 6 18335707199930909918 21065198 57 18411981321486378640 21634736 98 18264491852425589350 21673915 165 18411698815933606266 221490 88 18263088858440190200 22485316 2 18336547110291569024 23379529 103 18127422155100319174 23402539 116 17895192169629944152 23559900 14 18342170017341120424 23622692 118 18340766060992759997 4283 87 18334288751809933858 5104073 3 18413387614264624648 53777708 50 18337683017514799053 556388 4 18194959871299734319 58051976 100 18410295822053877685 633830 44 16878236276655216504 9709674 26 18334302001709766675 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 316.16 9.92 3.68 0.7 0.24 1.98 -0.04 4.56 0.25 3.11 -0.47 0.1 0.05 -0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 614.6 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 41 103 73 95 67 22 88 25 87 78 105 69 109 31 89 101 36 74 28 35 64 81 77 102 52 83 47 45 100 94 72 110 49 85 6 90 32 104 82 40 97 7 38 79 68 55 9 8 86 91 98 107 61 13 18 29 58 70 84 62 75 80 54 37 66 57 44 59 42 92 99 30 48 14 15 51 33 27 96 46 11 24 23 60 65 93 76 12 26 4 20 63 21 50 56 10 3 17 19 16 106 5 39 108 43 34 71 53 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 10 0.72 11 -0.11 12 0.18 13 0.44 14 0.5 15 -0.29 16 -0.3 17 0.15 18 0.15 2 -0.38 22 0.37 25 0.37 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.43 5 -0.43 6 -0.73 7 -0.09 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 1 7 8 9 11 rings 16 0 0 0 0 0 0 0 1 6