60191442 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 58 59 60 61 62 63 64 65 66 67 68 69 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 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 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 29 29 31 31 32 32 33 34 34 35 36 36 36 13 48 14 18 33 36 8 10 14 11 15 18 18 29 60 9 11 37 10 12 38 13 39 40 41 16 17 42 43 15 44 45 19 46 20 47 22 49 22 50 23 24 27 51 28 26 52 53 25 54 55 26 56 57 58 59 30 61 62 30 31 32 33 63 34 64 35 35 65 66 67 68 69 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 11 9 37 2 1 9 8 12 10 38 2 1 10 5 9 13 39 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 58 59 60 61 62 63 64 65 66 67 68 69 -2.0629 1.98 2.937 8.8168 1.1158 2.3858 4.474 0.869 -0.5344 0.0229 1.0273 -1.7634 -0.7635 1.8974 2.7211 -2.8792 -1.7576 3.257 -3.9891 -2.8676 -7.5431 -3.9835 -7.8929 -8.78 -9.155 -8.5736 -7.2429 -5.1203 5.5467 -6.0756 6.667 5.4832 7.7237 6.5399 7.6604 9.8598 1.5018 -0.7181 0.3525 0.3789 0.8927 -0.2817 -0.855 3.7643 2.5882 -2.8966 -0.9206 -2.533 -4.8513 -2.8492 -6.6784 -8.5942 -7.0158 -8.588 -9.602 -10.2401 -8.7172 -7.8424 -9.3463 4.6159 -7.0563 -8.1087 6.7239 4.664 6.4926 8.4448 9.5187 10.3046 10.6486 4.7979 3.749 -1.1596 -2.0746 3.0736 0.6708 -0.3988 2.1238 2.7616 3.9527 0.727 1.9946 4.3957 2.93 1.6492 1.8099 1.4858 -0.3633 1.1164 0.7924 -2.6525 0.6078 -2.3039 -3.4188 -4.2741 -3.5626 -1.4335 -0.103 -1.3052 -0.7022 -1.2432 -2.2578 -2.1339 -3.1485 -3.0865 -3.0162 2.3246 3.0859 4.7902 0.4335 -0.011 5.2755 3.6646 1.961 1.146 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10258705 36 17984431733266175278 11409948 8 18343009022681778418 11672396 167 18340485669398347495 117089 54 18408611365945222307 11828532 37 18042979842222541299 13631057 29 18042126462606635664 13974486 7 18335695078643047370 14068700 675 18187090533129624989 14359421 15 17748821917513291083 14931854 50 16732983133005020419 14965480 1 17843981260611908110 15152005 304 18338251430719965991 15152005 77 18272368664177073943 15448158 91 18340762667773632301 15510800 12 18335976532581549743 16990366 60 18409731768030058506 19303781 99 18411129277885650863 19841028 212 18339364184179503219 20165401 70 18270401741217674895 2026 5 18333732381804835187 21130935 74 18269560615059075753 21792938 169 18195238051862468884 21867126 195 18409727378806136210 22002106 203 18410006671696789635 22899556 10 16972239865693022368 22899556 105 18337408080179894916 23569914 152 11891874045461672336 23569943 247 18335990870016470891 25242607 90 18412824702908282491 255183 451 18333735744837600181 2747138 104 18200315408202858934 3918712 181 8862946056497767447 3986486 107 11386371448050308282 406291 66 18410577310153185075 4073 2 17911235019658700364 4330586 98 17241061975880270114 4760202 70 18187939408653178308 50009960 94 18341335574120914279 5718773 13 18408605877050676175 57816373 69 18342177821328131059 6327066 14 9583511001797139816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 702.44 29.86 6.68 1.51 2.39 2.63 0.05 -62.39 -6.44 3.29 -0.2 0.25 -0.01 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1508.819 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 57 75 66 9 55 91 37 18 78 81 79 89 51 46 87 62 39 32 35 56 43 15 73 44 90 68 45 58 25 23 60 28 42 72 69 63 53 83 84 88 40 50 31 20 70 14 86 36 65 16 10 29 49 48 11 85 7 34 52 19 38 24 74 77 47 41 82 33 80 61 27 22 30 21 3 26 17 6 59 8 76 64 54 13 5 12 71 67 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 22 0.07 27 0.2 28 -0.07 29 0.12 3 -0.57 30 -0.2 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 4 -0.36 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.51 50 0.15 6 -0.66 60 0.37 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 21 23 24 25 26 rings 6 12 16 17 19 20 22 rings 6 29 31 32 33 34 35 rings 6 5 6 8 11 14 15 rings 36 3 3 0 0 0 0 0 1 4