9873371 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 73 74 75 17 16 8 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 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 2 3 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 22 22 23 24 24 25 25 26 26 27 27 29 30 30 31 31 31 32 33 33 34 34 36 36 37 38 38 38 40 40 40 41 41 41 35 19 21 23 40 28 32 41 39 75 39 20 21 21 28 57 24 26 31 12 13 17 42 14 43 44 15 45 46 16 47 48 16 49 50 51 52 18 53 54 19 55 56 20 22 23 25 33 28 29 32 58 27 34 29 30 59 36 38 39 60 61 35 35 62 37 63 37 64 65 66 67 68 69 70 71 72 73 74 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 5.666 0.5089 2.4172 -2.4905 4.6593 -5.2487 -5.3327 0.2618 -1.7662 -5.1986 5.2186 6.2162 5.7714 7.589 7.1452 8.1314 3.8698 3.2491 1.9082 1.6067 -0.4116 2.5849 2.9636 -4.1262 3.1616 -6.3334 -5.9211 -2.7426 -4.5008 -6.8984 -5.184 4.1136 3.9157 -7.6797 4.4909 -8.2489 -8.6313 -6.5482 -5.2629 1.2394 5.8372 5.0715 5.8783 6.3166 5.8481 5.0805 8.2903 7.5174 7.0473 7.5351 8.3392 9.0834 3.9891 3.1915 3.8876 3.1452 -2.0711 2.8725 -3.8575 -4.2839 -6.0444 4.2052 -7.9911 -9.0168 -9.686 -5.469 -6.9103 -7.0075 0.475 1.4787 0.8368 6.1931 5.6191 6.6272 -5.3004 -4.511 1.9892 -1.9692 -1.3136 -2.573 -4.0118 -2.3503 -0.4843 0.8067 -0.4113 2.91 1.8643 3.6276 2.4778 4.238 3.1975 2.2626 1.6537 1.032 -0.2381 0.6184 -1.2712 -2.107 0.3576 -1.4369 0.3582 1.6456 -0.149 1.621 2.6427 -1.816 -2.435 -3.1052 0.0168 -3.2691 2.3156 1.0223 4.0473 -2.7103 -2.7226 -1.8199 3.6634 1.4191 1.048 2.9216 4.4189 1.6934 3.1859 5.0481 4.6863 2.4643 3.6816 1.4968 3.0192 0.8739 2.4208 1.7461 -0.7929 2.4509 -2.0309 -2.0135 -3.7508 -0.9871 3.0724 0.7898 4.1948 4.7436 4.3053 -2.555 -3.7894 -2.4078 -2.0741 -0.7473 -2.0574 -4.6216 -0.4195 0.9318 2.5191 -0.2721 -2.4849 -0.2182 -1.7707 0.2222 0.3873 0.2484 0.1511 0.6675 -1.0876 0.933 -0.8194 -0.2979 -0.1575 1.0985 0.7998 0.4179 0.4646 0.2249 1.2772 -0.0133 -1.0355 0.1258 -0.2249 0.0279 -0.3081 -0.4148 0.6017 -1.2432 1.0697 0.2968 -0.1906 -0.2472 0.1032 -0.7915 -0.6052 2.7776 -2.7444 0.9375 1.608 -0.0593 -1.9246 -1.4019 1.2391 1.7677 -0.0863 -1.7402 -1.0869 -0.0527 -0.9339 -0.573 1.5242 1.8766 0.6273 -1.8638 -0.5667 1.1838 1.2492 1.8958 0.5643 -0.3901 0.2269 -0.8894 -0.0277 -1.7515 2.0132 2.833 3.7444 -3.7467 -2.7154 -2.0251 -0.9848 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096A7DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.4154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.126 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410853278807424123 11093857 5 17532109330623657811 11135926 11 18338785814681507748 12522641 33 18410577327622840980 12539765 74 18335988679245285996 13540713 5 17844263838856240024 14068700 686 17908412899337460673 14118638 360 18341324600415915791 15064986 266 18412263961575418231 15183329 4 18191868929971729241 15347591 1 18411135844705938479 15439362 3 18408324406764415688 19315958 150 18407761426699068849 20578428 11 18408325480179049160 23559900 14 18201431446569416979 24771293 8 18114179795715642660 335507 130 18265055906860851941 3411729 13 18408601479230804080 4073 2 18259986015605567859 5109719 28 18262810669541463144 5265222 85 17978514462179661624 9831232 110 18199750233161629207 99344 41 18336545014637951692 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 805.19 26.36 6.01 1.65 27 0.61 -0.08 -18.08 -6.12 -9.37 -1.12 -2.74 1.5 0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1721.837 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 452.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 35 82 46 126 132 72 112 31 78 48 76 88 34 113 70 130 124 27 117 53 97 44 101 99 73 38 90 81 114 14 80 109 104 13 123 69 59 127 121 93 15 77 84 66 120 29 39 131 128 50 110 47 74 75 21 129 18 98 11 24 118 71 100 12 87 107 43 115 17 85 54 122 40 63 52 125 49 62 95 33 91 94 96 89 23 103 4 16 68 57 83 79 22 86 30 28 67 64 108 36 92 41 32 106 65 111 42 55 105 37 51 45 102 25 116 3 56 19 5 20 119 10 60 2 9 58 6 7 8 26 61 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.18 10 0.05 18 0.18 19 -0.14 2 -0.08 20 0.17 21 0.44 22 0.05 23 0.08 24 -0.24 25 -0.15 26 -0.15 28 0.71 29 -0.15 3 -0.36 30 -0.14 31 0.32 32 0.08 33 -0.15 34 -0.15 35 0.18 36 -0.15 37 -0.15 38 0.14 39 0.66 4 -0.57 40 0.28 41 0.28 5 -0.36 57 0.37 58 0.15 59 0.15 6 -0.65 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 75 0.5 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 6 7 39 anion 5 10 24 26 27 29 rings 5 2 8 19 20 21 rings 6 11 12 13 14 15 16 rings 6 22 23 25 32 33 35 rings 6 26 27 30 34 36 37 rings 41 0 0 0 0 0 0 0 1 3