4127822 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 70 71 72 35 16 8 8 8 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 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 20 20 23 24 24 25 25 26 26 27 28 29 29 29 30 30 31 31 32 32 33 34 35 35 36 36 37 37 38 38 39 33 19 21 22 29 22 23 21 23 60 27 28 9 10 40 41 11 42 43 12 44 45 13 46 47 14 48 49 15 50 51 16 52 53 17 54 55 18 56 57 19 20 19 58 59 21 22 24 25 26 27 30 28 61 32 31 62 63 64 33 65 35 36 34 66 34 67 37 68 38 69 39 70 39 71 72 1 1 1 1 1 2 2 1 1 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 2 1 1 1 1 2 1 1 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 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 70 71 72 -1.2595 1.691 0.831 2.3629 -0.9276 -0.2055 -5.082 8.3717 7.6858 7.5368 6.4967 6.9218 5.1409 5.6899 4.5551 4.9169 3.3429 4.3092 3.265 2.078 1.1068 1.7968 -1.13 -2.5048 -2.8876 -3.3703 -4.2158 -4.6488 0.5027 -2.0104 -5.6357 -4.6205 -2.4417 -3.7483 -5.7646 -6.4655 -6.7183 -7.4194 -7.5457 9.2463 8.7665 7.4261 8.4538 8.1804 6.7739 6.7569 6.3653 6.6493 7.6736 5.1956 4.4434 6.0114 5.0129 5.3042 4.3033 5.5895 4.1218 5.0964 3.8473 -0.538 -3.0648 0.1108 -0.2711 1.383 -0.9851 -5.6392 -4.1095 -5.1279 -6.3806 -6.8169 -8.0638 -8.2884 5.518 -0.1653 -0.556 -2.2618 0.6212 -0.1545 0.8469 0.0617 -1.2429 1.073 -1.1097 0.4975 -0.7145 1.2867 -1.7158 0.6052 -1.1569 -0.7671 -0.7409 -0.992 -0.4623 -1.3421 0.3586 0.5722 1.7753 -0.4901 1.8725 -0.3009 -0.8496 2.8659 -1.3518 3.072 4.0536 4.1564 -2.2671 -1.4564 -3.2825 -2.4717 -3.3848 -0.2084 0.5659 -1.8585 -1.8226 1.9186 1.4993 -0.39 -2.0753 -0.544 0.4999 0.277 -0.5988 2.2793 1.4556 -1.9946 -2.655 0.4843 1.2861 -1.4873 -1.1619 -0.3335 -1.429 -1.8677 -0.1475 -0.72 2.7989 3.1777 5.0729 -2.2013 -0.7526 -3.9934 -2.5514 -4.1752 0.8588 -1.9962 2.35 2.3679 -2.2936 -0.1881 0.3472 0.6299 1.0705 -0.1594 2.0311 -1.4373 1.435 -1.8858 0.4311 -3.021 -0.2743 -2.6888 -1.6009 0.3891 -0.4253 1.7616 -1.1132 -0.5885 -0.0142 -0.7069 0.4514 -0.2227 3.7126 0.1102 -0.2969 1.0308 0.6938 1.1547 0.75 -1.4153 0.6787 -1.4865 -0.4395 0.0239 1.5211 0.2052 1.6018 -0.4347 0.4977 2.8173 2.5369 -1.2868 -2.2361 0.9856 2.2737 -2.2248 -1.0415 -0.3124 0.9359 -3.8795 -3.3499 -2.4474 -3.6045 0.7563 -1.1574 3.795 4.0341 4.349 -0.2474 1.3994 1.6142 1.6293 -2.2402 1.4939 -2.357 -0.495 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EFC4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.7758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17131554929552851934 11135926 11 16515402963370935067 12788726 201 18409175424295605135 13673619 4 17346324821192908799 13782708 43 17346322566208797015 14068700 675 18334011731351976053 14856354 85 18342453768054580926 15328829 1 18040988579535906526 17686467 74 18340197583058063985 19304144 158 17988644035140927524 19315092 285 18113893875215502925 19377110 9 18187089416796635724 20028762 73 17603861179231106866 20511986 3 17823989926777232685 21223535 225 14129604507999352007 21796203 349 18122086418844891491 21814621 53 17916025656003031814 24771293 8 17676207945216633358 249057 25 18040442074995774988 3418910 222 18341337768554212080 3504750 166 17972871462840095923 3552219 110 18260550048017315621 3633792 109 16805314500826896222 4015057 19 15502385534474472653 4144715 1 17985269565040386648 4173938 306 12829483770440036633 5109719 28 17632292441301342072 6673363 416 18341899610870138816 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 784.82 22.52 4.71 2.65 11.54 7.46 0.44 -14.66 -1.71 -11.38 1.8 4.07 -0.95 -3.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1668.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 443.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 72 10 36 91 51 25 63 59 92 53 41 31 57 58 46 27 8 33 81 37 50 54 94 76 15 84 62 67 19 24 17 86 29 89 55 43 4 64 90 48 22 34 21 96 77 69 3 74 6 23 80 78 87 42 20 14 68 83 65 85 39 60 95 16 32 88 45 82 98 13 66 2 12 30 52 44 49 7 38 97 61 73 26 28 70 56 75 40 9 93 71 11 47 35 79 5 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.11 15 0.18 17 -0.18 18 0.18 19 -0.14 2 -0.08 20 -0.09 21 0.1 22 0.81 23 0.54 24 0.09 26 -0.15 27 0.31 28 0.31 29 0.28 3 -0.43 30 -0.15 32 -0.15 33 0.11 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.57 6 -0.49 60 0.37 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.62 70 0.15 71 0.15 72 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 2 17 19 20 21 rings 6 25 27 30 32 33 34 rings 6 31 35 36 37 38 39 rings 6 7 24 25 26 27 28 rings 39 0 0 0 0 0 0 0 1 4