1402397 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 54 55 56 57 35 16 9 8 8 8 8 7 7 7 6 6 6 6 6 6 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 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 33 33 34 34 35 35 36 6 7 10 29 22 18 20 11 12 15 13 14 16 17 45 13 37 38 14 39 40 41 42 43 44 17 18 22 23 20 19 21 24 21 25 26 27 46 28 47 30 48 31 49 31 50 30 51 32 33 52 53 34 54 35 55 36 56 36 57 1 2 2 1 1 1 2 2 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 2 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 -4.7598 1.3959 -4.2638 2.1887 4.1068 2.1819 1.6728 0.3715 -2.4291 1.3541 -0.2858 -0.452 -1.7761 -1.6144 1.6975 -3.7811 2.2349 2.6228 4.0792 3.6801 4.5901 -4.7038 -4.2875 4.9559 5.9726 -6.058 -5.6417 6.3336 -0.2988 6.8409 -6.5268 -0.7002 -1.1892 -2.0365 -2.5256 -2.9493 -0.1738 0.1788 -0.9039 0.1485 -1.9061 -2.2147 -1.231 -2.212 0.4261 -3.6243 4.587 6.3911 -6.7469 -6.0067 7.0111 7.9135 -7.581 -0.0065 -0.8795 -2.3508 -3.2245 -4.5931 -2.7688 0.5228 3.0835 -1.7676 -3.8141 -2.3668 1.1714 1.8586 -1.4072 1.665 1.0415 1.3221 2.0351 0.8439 2.1904 -0.35 1.968 1.7157 -0.652 0.4543 1.5093 3.2245 2.7598 0.2333 1.8443 3.5593 2.5376 -3.2703 1.2766 2.8691 -4.156 -2.7676 -4.5522 -3.1639 -4.0563 2.754 1.2302 0.0466 1.2 0.2346 1.7462 3.0624 1.8692 -1.1386 3.7928 3.7528 -0.7417 1.3069 4.3593 3.349 1.1057 3.1302 -4.547 -2.0669 -5.2468 -2.7655 -0.0563 0.1934 1.4548 0.4229 -0.754 -0.4344 1.5594 -0.1901 -0.1748 -0.8052 1.0198 -1.392 1.0212 -1.3787 -0.1969 -0.1673 -0.4802 0.1514 0.1622 -0.4833 -0.1437 0.661 -0.9889 0.4837 -0.1292 0.6672 -0.9826 0.4975 0.124 0.1916 -0.1546 -0.8598 1.0559 -0.9137 1.0022 0.0173 1.0831 1.9134 -1.4515 -2.2957 1.05 1.9326 -1.4102 -2.2837 -1.1267 -1.6372 0.7262 -0.3642 1.3122 -1.62 0.7471 0.2029 -0.1491 -1.5976 1.825 -1.6885 1.7332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0015661D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.1789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18267021834110537108 10190206 1 18263915708490741318 10675989 125 17834113048661098809 10864689 126 18194129520939806908 1100329 8 18265326202096129170 11513181 2 18272935994944331207 11991303 11 18408044034766340084 12156800 1 18124285415333335283 12522641 33 18336259052069074981 12788726 201 17902500821072494408 12977781 61 17844834583726514606 13140716 1 18410007711922367658 13383665 225 18045236075143745620 1361 2 18265894666570832393 13692114 37 18270663325330016219 14028597 1 17535159440625104578 140371 6 17613157786076359772 14681490 219 18124309678010303919 15276724 80 18054232300171033686 15400415 2 18338516310100832909 15483637 11 18411136978529851391 15484559 13 17979914913248484047 15664445 248 17548697383320490471 15927050 60 18411133623859706391 15968369 153 17912905460619460951 16993438 75 18337391651328314451 19301679 30 17975421522378911914 19319366 153 18200302204639967404 20642791 13 18264487467654396430 21049683 118 18266433521873872704 21133410 38 18130234766632854523 21792965 96 18195832836846477436 23559900 14 17832418701379599041 23576562 1 18117009965038146332 38695281 34 18337670815380407241 4058900 60 18268153058648218281 4340502 62 18337393742560675580 4403749 210 18336823194794588672 469060 322 17096078207582726926 5080951 261 17823958203636671928 5171179 24 17627784537267623113 5309563 4 17330269468757193967 59520647 119 18410291441857018639 653340 110 18267579302619747194 7399639 24 18042400223131649260 9777508 108 18339918332895251552 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 704.96 14.52 7.11 1.13 6.15 7.11 -0.03 -13.39 -0.88 -10.6 0.84 -0.64 -0.01 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1528.668 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 45 10 23 14 47 31 41 30 6 5 7 43 35 32 46 25 48 27 20 36 26 37 44 12 16 15 13 21 17 40 24 28 19 11 4 33 18 38 22 42 3 29 34 8 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.11 10 -0.75 11 0.37 12 0.37 13 0.37 14 0.37 15 0.11 16 0.1 17 0.21 18 0.47 19 0.09 2 1.45 20 0.47 21 0.09 22 0.19 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.01 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.11 4 -0.57 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 7 -0.65 8 -0.84 9 -0.84 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 hydrophobe 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 15 17 18 19 20 21 rings 6 16 22 23 26 27 31 rings 6 19 21 24 25 28 30 rings 6 29 32 33 34 35 36 rings 6 8 9 11 12 13 14 rings 36 0 0 0 0 0 0 0 1 3