31899715 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 49 50 51 52 53 16 8 8 8 8 8 8 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 1 1 1 1 2 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 18 18 19 19 20 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 17 20 15 40 16 21 24 23 25 21 23 12 14 16 16 17 39 11 12 15 28 13 29 30 31 32 14 33 34 35 36 37 38 18 19 21 20 22 23 41 42 43 26 44 45 27 46 47 48 49 50 51 52 53 1 1 1 1 2 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 12 15 28 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 49 50 51 52 53 1.6286 -6.5842 -0.9048 -0.5312 5.3416 1.2973 4.4806 -2.729 -0.7565 -4.6941 -5.5887 -3.4298 -4.8104 -3.5314 -5.4572 -1.4092 0.6336 1.3626 2.7563 3.0395 0.749 3.7827 4.3002 -1.2475 6.6596 -1.9979 7.6404 -4.4041 -5.9944 -6.4449 -3.6915 -2.7958 -4.5527 -5.4423 -2.9688 -3.7686 -5.8001 -4.8278 -1.309 -7.0528 4.2205 4.585 3.3698 -0.5816 -1.9563 6.6853 6.9186 -2.6582 -1.3061 -2.6001 7.6084 7.3803 8.6603 -1.5432 1.3191 -2.6228 2.3067 -0.5045 3.3409 -2.3661 -1.6023 -0.3789 -0.1317 -1.3788 -0.46 -2.5777 -2.826 1.0272 -1.6084 -0.1534 1.0121 0.7608 -0.5872 2.3157 1.8268 -1.2437 3.5462 -1.0579 3.6746 -0.0875 0.1567 -1.6357 -1.1833 -0.7541 0.4225 -2.3867 -3.4724 -3.6482 -3.1176 0.7748 1.9215 0.4705 2.0602 2.053 1.5404 2.752 4.3993 3.5152 -2.0113 -1.2266 2.8141 3.6979 4.5873 0.8772 0.1045 -0.4792 -0.0415 0.1714 0.7897 -0.4611 0.1723 0.4803 -0.8728 -0.1964 0.2202 0.0014 0.1124 -0.8027 0.6598 -0.1376 -0.634 0.3014 0.0624 -0.0271 -0.1831 -0.2069 0.0345 -0.3057 -0.3454 -0.4541 0.0928 0.8543 0.7157 1.0214 -0.8746 0.7684 -1.8273 -0.8925 1.7091 0.6388 0.3147 -1.1675 -1.643 -0.6897 0.2549 -0.2489 0.6717 -0.9936 -0.7181 -0.6236 -1.2878 0.6314 -0.9581 1.0063 1.7024 0.8692 0.1985 1.762 0.671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01E6C04300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.5392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18339380612086239606 11578080 2 16987130907510850808 116883 192 18412550881573303452 12166972 35 17749392615212251508 12403259 226 18119247513885974703 12516196 113 18413108381551212754 12645989 146 18268991054792913487 12788726 201 18335697187818928082 12838862 33 18264753399413780349 13402501 40 18409446981854784103 138480 1 15312100332445613893 14028597 1 17677038058809333522 14866123 147 18123475973143871963 15183329 4 18187357731729982595 15196674 1 18337110163397727207 16087824 20 18265895757899506621 17492 89 17978227493755169479 17844677 252 18338243777203425139 17980427 23 17274556376731711377 20642791 13 18339646642460546726 20775438 99 16905480208577700271 21236236 1 18269554953321865104 21267235 1 18408891758231465162 21279426 13 18408885122654212095 221357 26 18336824307908075463 23402539 116 18412541020191553551 23559900 14 18341887519613216296 25147074 1 18188505618270817468 3004659 81 18114180865441690446 335352 9 18410009936192791709 350125 39 18411698794954719828 4073 2 17968381263685042082 5104073 3 18335982072968055915 59755656 215 18337671901769873414 59755656 520 16732986427297917987 7226269 152 18334572425756658515 9709674 26 17975416025232190531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.32 15.4 4.07 0.78 8.86 3.08 0.01 -6.38 0.82 -2.86 0.42 -0.05 0.02 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1044.19 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 24 17 15 33 16 31 9 10 7 34 29 22 20 35 32 40 8 6 14 25 12 28 18 5 23 36 39 3 11 30 26 37 4 38 21 19 13 2 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.08 12 0.3 14 0.3 15 0.28 16 0.69 17 0.1 18 -0.09 19 -0.18 2 -0.68 20 -0.05 21 0.81 22 0.18 23 0.81 24 0.28 25 0.28 3 -0.57 39 0.37 4 -0.43 40 0.4 5 -0.43 6 -0.57 7 -0.57 8 -0.66 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 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 6 acceptor 1 7 acceptor 1 9 donor 5 1 17 18 19 20 rings 6 8 10 11 12 13 14 rings 27 1 1 0 0 0 0 0 1 14