53394405 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 8 8 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 39 2 44 2 47 2 48 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 16 44 3 1 17 13 47 19 16 48 3 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 4.6347 3.6267 1.3392 -0.1097 2.2518 -1.0167 3.6886 -2.4793 4.6334 -0.9775 -0.1298 -3.1144 -2.4584 -0.1515 -3.6482 -4.2882 -3.1163 4.2209 -3.6491 0.7438 1.3531 1.7365 -0.1267 -0.4955 1.8486 2.244 -0.9639 -0.6408 4.0653 3.694 -2.5387 -3.0527 5.6474 4.6618 -0.6236 -0.8584 0.9061 -0.4447 -3.1351 -2.6037 -3.011 0.1623 -1.1677 -3.6397 -4.2626 -5.3461 -3.1442 -3.6394 1.7844 0.7036 0.422 4.3886 1.6893 0.892 -2.7051 -2.5236 -1.54 -3.7018 -1.778 -3.4949 -0.6464 3.546 2.467 -2.3038 3.3988 2.5532 -1.2754 -0.0885 2.0896 0.6961 1.197 1.5287 -2.8255 -3.6344 -2.3861 -1.5974 -0.6161 -1.4211 -3.8729 -4.6129 -2.7191 -1.8866 -3.4147 -4.3868 -0.8591 -0.5861 4.5423 3.4617 2.5833 1.4672 -2.2983 3.6233 4.1842 3.5565 2.4047 -1.2933 -0.1855 -0.0634 1.8635 1.4122 1.6458 1.6482 0.5111 2.5756 -0.3903 1.487 0.2024 -0.2619 -0.1889 0.1089 0.2888 -0.3009 -0.1156 0.7713 0.0904 0.3568 0.4023 -1.4372 -0.3191 0.3397 0.747 0.4377 -0.1019 -2.1166 1.2928 -0.2245 -1.3501 0.1801 0.2397 -1.2791 1.1916 -0.3725 -0.1293 1.3804 -1.3933 -0.0214 0.2392 -1.2101 0.4823 1.8581 0.4336 0.4118 1.4438 -0.6609 0.9347 -1.7488 -1.8157 -1.4067 1.4319 0.0521 1.8118 -1.1678 -1.7984 -3.2037 -1.8738 -0.0494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032EBBE500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.1698 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18195529199738136436 10708813 3 18337397049621767564 11513181 2 18130791118382392982 12038231 1 18051413959521045987 12633257 1 17619063932574518666 13773456 30 17035267204595053804 14081887 123 18413102840489181744 144659 178 17760088814546603876 18336668 15 17970625418345494998 19930381 70 16897928259336366209 20398071 114 18123746457204112241 20621476 13 16823613368105689213 20765182 5 18337954605333778524 21673915 165 18411136913946904368 21734292 116 18412543227762357402 6287921 2 18050299071699314820 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 9.03 5.77 1.14 6.79 1 0.44 -0.53 -1.68 -3.73 -0.16 0.33 -0.86 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 740.913 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 249.9 Conformer RMSD 7 2011.09.13 1.4 Diverse Conformer ID List 6 2012.02.08 2 6 16 38 78 72 62 59 23 88 40 52 50 33 64 28 80 11 55 31 69 8 12 13 37 1 65 92 26 53 17 36 57 15 82 4 91 10 20 67 18 61 77 84 19 54 41 58 93 24 3 44 45 14 48 7 35 49 29 25 79 81 39 27 87 9 56 42 89 22 34 32 86 76 94 71 51 46 30 60 21 47 74 70 66 85 73 83 5 43 68 90 75 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 12 -0.29 13 0.14 15 -0.29 16 0.28 17 -0.29 18 0.66 19 -0.29 2 -0.57 39 0.15 44 0.15 47 0.15 48 0.15 52 0.5 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 18 anion 5 10 11 13 14 17 hydrophobe 20 0 0 0 2 0 2 4 1 1