69313871 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 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 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 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 11 27 16 28 6 7 31 7 12 10 12 8 29 30 9 11 13 10 14 15 18 17 16 32 19 33 21 34 20 22 23 20 35 21 37 36 38 24 39 25 40 26 41 26 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 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 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 -4.2384 -2.1917 -1.0836 0.8206 2.7396 -1.7582 0.2248 -2.5172 0.818 2.1155 -3.7224 2.0584 -2.0029 0.1751 2.7418 -2.6937 2.7331 -4.4133 0.8245 -3.899 2.1093 3.662 2.4582 4.3161 3.112 4.041 -5.4749 -0.955 -2.4691 -1.0795 -1.6799 -1.0658 -0.8214 3.7476 -5.3535 -4.4406 0.3329 2.6236 3.8911 1.7457 5.0377 2.8991 4.5499 -5.7362 -6.2862 -5.379 -0.7046 -1.0456 -0.1397 1.2232 -3.5241 1.4263 0.1348 1.1304 0.3037 1.3412 -0.4447 2.4811 2.321 0.0509 0.1022 -1.6461 3.7307 3.4396 -2.3521 -1.1693 -0.6551 4.8317 -1.8566 4.6857 -1.4869 -2.0833 -2.7188 -3.3151 -3.6329 1.6553 -3.9728 0.6589 -0.3575 2.1617 -1.9912 3.8935 3.3518 -0.3325 -2.403 5.7994 5.5402 -0.8008 -1.8625 -2.9675 -4.0265 -4.5921 2.6019 0.9527 1.8635 -4.9177 -4.1861 -3.2741 0.6629 -1.2524 1.1906 0.6983 -0.3661 1.7564 0.6532 0.6958 0.1179 -0.3953 0.1982 0.179 0.2086 0.0821 -0.9394 -0.7762 0.2062 -0.7867 -0.4674 -1.2739 -0.9787 -0.7846 1.2232 -0.7586 1.2495 0.2585 0.0984 -0.6995 2.5132 2.3103 0.8296 0.6319 0.4801 -1.3461 -1.2203 -2.0413 -0.4946 -1.4089 -1.5965 2.0145 -1.5313 2.042 0.2788 0.583 0.3168 -0.9727 -1.1929 0.371 -0.9167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0421A54F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.7028 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10483366 6 17760914157379768397 10764073 3 17975172861996582107 10940486 97 18201432623422806446 11069576 57 17984965236094828094 11621639 179 18041836191485000557 121448 382 17405153314062595545 12553582 1 18263934245723013330 12788726 201 17828768343980928018 13004483 165 18191860120418798794 138480 1 18409168813971242608 14117953 113 17982170020165647703 16087824 20 17904203629308451325 17492 89 18340485685734158783 17818456 19 17987523619728188393 19319366 153 17692523833482752135 20764821 26 17619645587263482271 22113638 7 18341045212276554063 22393880 68 17981615071451975277 23559900 14 18127682932011529233 238 59 17903075869368591658 340366 18 18412258403233167693 397830 11 17769063789785674690 4280585 95 18342186557449841366 463206 1 18335427884964260478 9981440 41 17687739854058012233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 8.73 6.87 1.24 6.27 4.63 -0.14 -5.25 1.12 -5.81 2.07 0.19 -0.4 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.219 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 50 1 61 67 49 29 69 64 58 66 38 9 54 43 65 4 45 48 14 63 34 44 59 40 26 18 33 23 46 57 17 5 22 51 68 42 62 8 47 7 52 28 16 11 3 30 10 60 25 53 56 13 24 21 31 37 6 27 55 32 12 36 15 35 20 19 41 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.31 11 0.08 12 0.62 13 -0.15 14 -0.15 15 -0.15 16 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 3 -0.87 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.51 7 0.41 8 -0.14 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 3 3 4 7 cation 3 4 5 12 cation 6 17 22 23 24 25 26 rings 6 4 5 7 9 10 12 rings 6 8 11 13 16 18 20 rings 6 9 10 14 15 19 21 rings 28 0 0 0 0 0 0 0 1 3