60183583 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 16 8 8 8 7 7 6 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 2 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 3 4 5 15 11 35 8 9 13 8 9 10 26 11 27 13 28 12 14 29 30 16 17 18 31 32 33 34 19 36 20 21 19 37 38 22 39 23 40 24 41 24 42 25 43 44 45 2 2 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 8 9 10 26 1 1 8 5 7 11 27 1 1 9 5 13 7 28 2 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 4.0442 0.3361 4.5133 3.9232 2.5519 2.0032 0.4191 1.4298 1.5254 -0.1312 1.5847 -1.5011 1.7907 0.7763 5.0481 -1.9635 -2.4605 0.3139 -1.0559 -2.9693 -2.8761 -3.8938 -3.8007 -4.3096 -5.2982 -0.3715 1.3217 1.4433 2.3068 1.9414 1.8504 6.0745 5.0094 4.6923 0.4718 -3.0279 1.0203 -1.4158 -2.6552 -2.4879 -4.2815 -4.1151 -5.9819 -5.9132 -4.7786 -1.4629 0.0417 -1.6446 -2.5713 -0.6201 1.1586 -0.3687 -0.8376 -0.6626 1.0857 -0.0051 1.3457 0.3484 2.1405 -0.2178 2.6602 0.2671 3.4552 3.715 -0.325 -0.1808 -1.3647 -1.2205 -1.8124 -2.9239 -1.1245 -1.9062 -1.6706 -0.4822 1.012 1.9882 -0.5905 0.6925 -0.0368 0.5602 2.882 4.2769 4.7386 0.0115 0.2688 -1.8194 -1.5621 -2.9266 -2.8224 -3.8865 -0.0447 -2.9996 -1.4001 0.8755 -0.0885 2.8182 -0.0117 -1.07 1.0135 -0.0774 -2.3199 -0.0401 2.0154 -0.1757 0.7226 -0.1011 0.0616 -0.2366 -0.1992 -1.0944 1.3155 -0.9965 1.4135 0.2576 0.3622 0.0856 -1.3063 1.4416 -2.9921 -2.1537 -0.1973 0.7576 0.1213 1.7374 -3.8109 -0.0732 -0.3105 -0.2461 -2.0796 2.2265 -1.9043 2.3961 -0.4935 1.2629 0.3991 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396541F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5798 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18057045709824753757 11578080 2 17386547125021212668 12363563 72 18408887364891092235 12553582 1 18338255815922818431 12623949 98 17703518778178026910 12633257 1 16415197918627084399 12714826 92 18129102212787136922 13140716 1 18413112745232847393 13544653 18 18333452044909125982 13583140 156 17842537584252037634 14787075 74 18114186397227705344 17349148 13 17531540806118669930 1813 80 18271540761563083543 21452121 199 18336554892461034156 22393880 68 15574714733085136859 23419403 2 16958106016793975293 23557571 272 18057052302387984868 23559900 14 18336533937368318352 23598288 3 17899443925006966229 463206 1 18187931733009381659 57100710 210 18339643326366187726 57527293 21 18060420179639535030 6034566 193 8034827442235569903 633830 44 15649045954513955286 6669772 16 17688883350905399900 7970288 3 18408605885483219379 81228 2 18267015060440800201 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 490.77 8.82 3.44 1.98 0.89 2.85 0.26 -9.8 -1.24 1.36 -0.04 -1.14 -0.12 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1038.758 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 6 4 8 7 10 3 2 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.33 10 -0.11 11 0.28 13 0.38 14 -0.15 15 0.11 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 0.14 3 -0.65 31 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.75 6 -0.56 7 0.11 8 0.31 9 0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 16 18 19 rings 6 17 20 21 22 23 24 rings 25 3 3 0 0 0 0 0 1 1