24881465 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 9 8 8 8 7 7 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 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 21 21 21 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 16 20 8 58 16 17 45 7 19 21 9 20 55 27 11 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 20 43 44 22 23 19 22 24 27 25 46 47 48 26 49 26 50 28 29 51 52 30 53 31 54 32 56 32 57 1 2 2 1 1 1 1 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 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -1.9907 0.7508 -6.0907 -8.0147 0.8217 4.0423 4.9028 -7.3671 5.803 -2.6439 -3.8596 -2.0071 -4.5153 -0.8104 -5.7511 0.3488 1.8834 3.6358 4.3663 -6.4111 2.9438 2.5897 2.2233 3.9756 1.6235 3.2695 5.4886 0.5408 1.4854 -0.68 0.2646 -0.8181 -1.9106 -2.9469 -3.5537 -4.5917 -1.7244 -2.7554 -3.7918 -4.7966 -1.119 -0.4352 -5.4796 -6.4802 0.3854 2.9051 3.1738 2.375 1.6808 4.7878 3.5338 6.0803 0.6338 2.3145 -7.7261 -1.5217 0.1561 -7.4851 2.029 -1.5971 1.6101 2.1796 -2.9193 1.7339 2.556 0.9373 1.7945 -1.9924 -1.996 -3.3828 -0.6135 -3.4168 -0.5935 -2.5286 -2.3449 -0.6948 0.4268 0.7692 2.2816 -1.2607 -2.8633 -1.2133 2.2137 -2.2976 0.4878 1.5536 2.8116 1.4912 2.7493 2.089 -1.2674 -1.6658 -2.3022 -2.7315 -3.7177 -4.0971 0.1246 -0.2948 -3.1079 -4.4441 -0.8727 -1.3364 -3.7241 1.7471 3.3279 -0.8185 -3.7075 -0.783 -2.7009 -0.3247 1.0828 3.3379 0.2237 0.9789 3.216 2.6429 1.6102 2.1964 -1.871 -0.0518 0.2577 -0.3471 0.2751 -0.0643 0.8874 0.907 -0.0229 0.9925 -0.0846 1.9424 -0.9829 1.5073 -0.4811 -0.6892 -0.1511 -1.0337 -1.105 0.0397 -1.7307 -1.9387 -0.3782 -2.4595 0.6361 -0.9591 0.8746 -0.2873 1.5463 0.9654 0.5377 1.9091 -1.0304 0.3318 -0.0115 1.3579 -0.4503 0.927 2.948 2.0246 -2.008 -0.6374 -0.1854 -2.0613 -1.3419 1.0031 -2.1484 -2.5198 -3.4326 1.0313 -1.9341 1.3391 0.5594 -0.7421 2.5208 0.6193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BA93900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.5383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18335981965646529489 108634 29 18337121141545509070 11578080 2 13191204469459611140 13402501 40 18336546143591540046 13617811 41 17458344118525101125 14114211 68 17532677649376102831 14681490 219 18343018870556685449 15238133 3 17895477063606591190 15351339 4 18411129217982585209 18608769 82 18116434924872884603 20715895 44 18334294292338331186 20775438 99 18271528610858672822 21133410 38 17845110505753362947 27425 322 16227173802251830173 4093350 32 17846499201850558399 437795 51 18261968379789760883 513532 50 18130772491372590387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.76 14.57 4.73 1.9 27.2 1.32 -0.15 -8.58 -5.23 -0.6 1.21 -0.44 1 2.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.029 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.3 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 95 115 67 54 130 125 42 93 35 4 98 57 78 23 74 32 80 121 38 117 47 82 128 87 69 101 56 53 71 85 34 27 5 15 111 123 58 61 84 89 12 76 55 100 120 105 127 65 50 16 49 8 30 41 68 29 37 124 33 77 131 118 109 9 108 44 122 39 31 20 126 96 51 25 10 2 79 3 92 112 103 45 75 73 28 7 48 62 52 110 107 13 46 21 83 119 24 99 106 64 26 59 14 60 116 88 17 102 104 66 40 94 63 97 6 70 91 22 114 11 129 43 72 90 36 19 81 113 18 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 14 0.06 15 0.06 16 0.57 17 0.12 18 0.05 19 -0.2 2 -0.57 20 0.57 21 0.4 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 4 -0.44 45 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.4 6 0.31 7 -0.42 8 -0.39 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 8 donor 3 10 12 14 hydrophobe 3 11 13 15 hydrophobe 5 6 7 9 19 27 rings 6 17 18 22 23 24 26 rings 6 25 28 29 30 31 32 rings 32 0 0 0 0 0 0 0 1 6