16409855 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 21 22 22 23 23 24 24 24 25 27 27 27 14 27 26 5 9 32 15 20 35 11 8 11 20 26 20 12 13 11 18 19 16 28 17 29 16 17 23 24 30 31 21 33 22 34 25 36 25 37 26 38 39 40 41 42 43 44 45 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 3 11 10 6 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 -6.5139 4.7553 -1.8743 4.1093 -0.6641 1.6572 3.2381 1.7791 -3.0458 0.1414 0.3567 -4.289 -2.9681 -5.3767 5.406 -5.4543 -4.1336 0.1116 -0.0291 3.0716 -0.0891 -0.2299 5.6621 6.4844 -0.2598 4.5171 -6.3619 -4.3636 -2.0164 -6.4199 -4.0013 -2.0033 0.2437 -0.0077 3.9441 -0.1126 -0.3631 6.663 6.3286 6.4819 7.4788 -0.4162 -5.8133 -5.9138 -7.3661 2.354 3.8218 -0.685 0.3357 -0.0966 -0.4559 2.2331 0.6387 0.0824 -2.3784 -0.9009 -0.5468 1.4752 1.6092 0.7745 0.2164 2.2386 -3.0701 -3.0673 1.0843 -4.4505 -4.4475 1.9474 -0.0938 -5.1391 2.748 3.7727 -1.6313 1.9977 -0.2794 3.3153 -1.6888 -2.5427 -2.5376 -0.5546 -4.9891 -4.9837 2.3462 -0.2423 -1.0737 0.3447 -6.2139 4.1194 4.1287 4.2053 0.2156 -1.1094 -0.0573 0.6809 -0.127 -0.2966 -0.4157 0.2873 0.0116 -0.1764 -0.1872 0.0774 0.0145 0.1487 0.5755 0.1459 0.0831 1.0346 -1.3774 0.1792 1.0444 -1.3673 -0.0235 1.1434 -0.1566 -0.5622 0.2144 0.076 -0.0354 0.1969 0.0814 -0.0541 1.9756 -2.3262 1.1372 1.9872 -2.3024 -0.137 2.2171 0.6546 1.0078 -0.1488 1.0967 -0.7195 0.2723 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FA64FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.2688 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.71 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 8862947199079860935 12107183 9 18335128796737963642 12293681 160 17775569731979893321 12342043 65 13263219040763208056 12788726 201 17904472253305019850 13757389 114 18193288600439666957 13785724 45 17976252436112051210 14790565 3 18410012156189781829 15420108 30 18339910542104619279 15439362 3 18341616984588283998 15664445 248 17768538183375068118 15927050 60 18412260649396783278 17980427 23 17822296824967099325 20101258 96 17473272448944128818 21033648 29 18270952539922528832 21120745 212 17543079334063405429 23522609 53 17533224296519885772 23559900 14 17980199687292853287 3411729 13 18265894666375816203 38695281 34 18412260610329919315 4058900 60 18339090302187695625 5219985 13 18411419526958183893 5219985 9 8862942783842710167 5385378 56 18268431226805468761 59755656 520 18411130372600852318 6058803 2 17972309888257053380 77188 2 17402332568706162695 9658208 31 18200586029364696272 9981440 41 18408890637756425187 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.02 15.04 6.5 0.98 1.99 7.56 -0.08 -23.22 2.47 0.67 -1.11 -0.68 0.65 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1106.758 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 46 60 63 69 41 35 65 52 38 64 61 54 17 49 21 18 15 59 77 34 57 24 33 43 56 76 47 55 23 10 70 67 44 62 8 71 78 32 45 42 28 74 22 50 31 25 48 30 19 29 9 53 75 16 11 73 6 20 72 36 12 2 13 26 5 68 4 27 3 39 66 58 40 37 14 7 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.09 11 0.57 12 -0.15 13 -0.15 14 0.08 15 -0.04 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.14 24 0.14 25 -0.15 26 0.77 27 0.28 28 0.15 29 0.15 3 -0.46 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 4 -0.55 42 0.15 5 -0.49 6 -0.21 7 -0.66 8 -0.21 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 7 donor 3 5 6 11 cation 6 10 18 19 21 22 25 rings 6 4 7 15 20 23 26 rings 6 9 12 13 14 16 17 rings 27 0 0 0 1 1 0 0 1 9