5360515 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 8 8 8 8 7 6 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 1 2 2 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 20 21 21 21 22 22 23 23 24 25 9 20 7 45 19 24 48 8 13 16 7 9 10 11 8 12 14 26 19 27 13 28 29 15 20 17 30 31 32 33 15 34 35 23 18 36 37 19 38 39 21 22 40 24 22 41 42 43 44 25 46 25 47 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 6 7 9 10 11 1 1 7 2 6 8 12 1 1 8 5 7 14 26 1 1 9 1 19 6 27 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 46 47 48 -2.5638 0.7024 -3.9552 -3.7703 2.3452 -0.4795 0.1507 1.3178 -1.8429 0.5661 -0.9242 -0.8931 1.871 0.8094 -0.3254 3.5989 -2.0392 4.6673 -2.7257 -2.0791 6.0193 5.1197 -0.8918 -2.6452 -2.0324 1.7872 -1.7383 0.1725 0.7956 -1.3004 -0.4219 1.7328 2.6053 0.4416 1.6227 3.9446 3.4737 -1.7052 -2.7759 4.6609 6.1814 6.8842 5.3765 4.6855 0.0674 -0.4713 -2.4565 -4.0426 -0.1622 2.7343 1.7975 -2.7316 0.5248 0.6641 1.5658 0.7397 1.0698 0.3527 -0.6157 2.0766 -0.2191 -0.5759 -1.2606 -0.0205 2.7886 0.0078 1.8586 -1.0651 -0.5357 -1.2826 -2.4714 -2.2639 -2.9757 1.3679 1.6683 -0.3598 1.2696 1.2637 2.7898 -1.2802 -0.1841 -0.3019 -1.2889 0.5997 -1.0375 3.6795 3.1145 0.9065 -0.9587 -0.0372 -1.281 -2.211 3.0641 -3.0269 -3.9215 -2.0953 -1.4905 -0.1427 -0.2468 -0.799 0.0749 -0.5848 0.4869 1.1271 -1.1673 -1.6816 0.0348 1.4961 -1.0965 1.8165 1.1003 0.5839 0.7792 -0.4605 -0.1954 -0.5728 -0.1252 -1.0659 1.4986 -0.2055 0.8362 1.8963 -2.0793 -2.4187 -2.2401 2.1067 2.1835 -0.8534 -1.9092 2.8144 1.9789 1.4203 0.9722 0.2392 1.5224 -1.0667 0.8587 -0.5456 -2.1183 -0.7162 -0.7999 2.3325 1.1661 -1.4831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051CB8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.0301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 57.895 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18267589004961529167 10863032 1 18342170012660855498 10948715 1 18122066403284188369 1100329 8 18410578387789095481 11315181 36 18408887326911334078 11578080 2 16412987844193709856 12035759 4 17240473758380999594 12293681 4 17917437484134759529 12423570 1 12139163079049058181 12788726 201 18335977635987718763 13134695 92 17839182158015226151 13140716 1 18201724002366955625 13544653 18 18268997668678103662 13583140 156 17704067383536206118 13994607 96 13840270277591013854 14251740 79 18261110777035113018 14713325 29 18130795524838930854 14790565 3 17978229353117182768 14866123 147 18409171008890084939 15209289 33 18334576854089447899 16752209 62 18115012104242196003 16945 1 17970600043947819721 1813 80 17273436039350991556 200 152 14045447904962073476 20775438 99 16681731897810877879 23402539 116 18411134715044682500 23419403 2 17417803015009165049 23557571 272 18341615931978619166 23559900 14 18411976945879515928 2748010 2 17104232357976976155 3027735 51 18409174298582072890 3178227 256 18264506018093408585 394222 165 17391624485203103497 4058900 60 17829046507912808609 4921388 177 18335991895816743430 5845 1 11002026214804448553 59755656 520 18337105645271623237 70251023 43 17912625093712879063 9709674 26 18338793550212720816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.03 7.67 3.09 1.52 13.29 0.56 -0.13 2.09 2.3 -3.89 -0.79 -0.13 0.14 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 11 -0.14 13 0.27 14 0.14 15 -0.14 16 0.37 17 0.06 18 -0.19 19 0.45 2 -0.68 20 0.08 21 -0.2 22 -0.2 23 -0.15 24 0.08 25 -0.15 3 -0.57 4 -0.53 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 45 0.4 46 0.15 47 0.15 48 0.45 5 -0.81 6 0.14 7 0.28 8 0.27 9 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 5 1 6 9 11 20 rings 6 11 15 20 23 24 25 rings 6 5 6 7 8 10 13 rings 6 6 7 8 11 14 15 rings 6 6 7 9 12 17 19 rings 25 4 4 0 0 0 0 0 1 9