46861531 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 16 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 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 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 18 19 20 20 20 21 22 22 23 23 24 24 25 26 26 27 28 28 29 29 30 30 31 32 27 31 13 21 13 14 40 17 20 21 7 22 24 8 25 10 11 13 33 12 34 35 12 36 37 38 39 15 16 18 41 19 42 18 19 43 44 23 45 46 22 47 48 26 27 25 28 29 31 49 51 30 50 32 52 32 53 54 55 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 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 -0.4927 5.6271 -1.9873 4.1342 -0.9118 -4.3998 -5.5363 -6.2723 6.5538 6.7669 7.9873 8.2792 5.4049 2.8846 1.7227 2.7972 0.3862 0.4736 1.5482 -0.963 -2.0387 -3.3958 -0.5605 -4.3682 -5.58 0.5361 -1.2074 -3.4301 -5.9029 -3.7641 0.6858 -4.9771 6.4926 6.4748 6.3331 8.5746 8.0621 8.9321 8.6442 4.1134 1.7763 3.6483 -0.4086 1.543 -1.9715 -0.3522 -3.3399 -3.7382 1.184 -2.4937 -2.0625 -6.8417 -3.0667 1.4303 -5.2066 -3.6375 -0.4129 0.8096 1.2575 -1.0899 0.0567 0.1398 1.1088 1.6721 1.9752 1.1017 2.0206 0.713 0.6767 1.3883 -0.6163 -0.4863 0.8068 -1.1979 -2.5604 -0.3003 -0.9176 -3.1191 0.9699 1.634 -4.0085 -2.8344 1.2682 2.6658 2.2994 -4.3694 2.9865 2.5954 1.1612 2.9107 1.3069 0.0343 1.6035 3.0153 2.2018 2.3943 -1.2272 1.3791 -2.1869 -2.9156 -2.9553 -1.5972 -1.4758 -4.3741 0.731 -2.1936 3.2043 2.57 -5.0288 3.7826 2.7545 -0.9285 -1.973 -0.2378 -1.1144 -0.7663 -1.4777 -0.9445 -0.1025 1.3953 -0.1125 1.0921 -0.4752 -0.4561 -0.1571 -0.9719 -0.8894 -0.3737 -1.1885 -1.095 -1.4359 -1.1148 0.2391 0.2477 0.1145 0.4299 1.4216 1.2337 1.0079 2.1184 1.7508 2.0093 -0.6994 2.0691 1.7581 -1.0114 0.1256 1.8626 0.8115 0.1414 0.2513 -1.2373 -0.1034 -1.6319 -1.3292 -1.9145 -0.2619 -1.9929 -0.3566 1.3254 1.5811 0.931 2.9075 2.1742 2.7131 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.05 02CB0CDB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.9029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 10906281 52 18337099104231525868 10985338 8 17315075703966786501 11007060 377 18260824878041211857 11524674 6 16415482635892407241 12166972 35 5472852688456649490 12717326 25 17988920094433046666 12988421 55 18272094906664756070 13726171 33 17459737302778874417 13782708 43 10880003441363079924 14020679 6 18411421666152350472 14190465 44 18265052436696816168 14856354 85 14548745018854140556 15347590 135 18339911650976107787 15927050 60 18343026579591205662 16112460 7 18412266160007512098 17913733 40 18059573641300559131 19438510 23 18334011696702334034 20511986 3 18115876372580832669 21424621 283 18334293180274175840 22122407 14 17823133424699504280 244849 19 17972846333002733158 3383291 50 18197500623512427594 4073 2 18268149765615466848 44426695 248 17273385371046607075 4516262 110 18337394950232372237 484985 159 15481834446095898131 5776283 40 17676493795963776536 6009941 240 18339923719728389160 636775 72 17822580400410509032 6691757 9 18059300855602078366 6700243 42 11166837562254258146 7288768 16 18410849967023473155 9981440 41 18114455669981081006 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.75 18.16 4.67 2.04 27.96 5.84 -0.91 -23.47 -3.11 -1.96 -3.92 -1.71 0.65 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1350.821 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.3 Conformer RMSD 7 2010.09.05 1.2 Diverse Conformer ID List 6 2012.02.08 1 84 46 22 47 104 98 14 15 50 85 48 13 55 95 67 29 58 70 86 75 103 105 92 44 41 38 82 21 49 5 71 19 61 26 3 97 107 51 93 108 17 27 7 59 24 9 101 78 10 99 42 23 4 66 102 83 56 109 40 57 73 36 30 43 65 62 72 35 89 39 37 94 6 80 25 31 53 110 100 60 28 88 87 74 16 76 79 63 54 12 33 96 77 11 106 32 2 64 45 90 20 8 68 52 69 34 18 91 81 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 13 0.58 14 0.12 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 0.48 21 0.57 22 0.32 23 -0.18 24 -0.15 25 0.23 26 -0.15 27 -0.11 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.11 32 -0.15 4 -0.55 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.31 7 -0.42 8 -0.23 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 donor 4 9 10 11 12 rings 5 1 23 26 27 31 rings 5 6 7 8 24 25 rings 6 14 15 16 17 18 19 rings 6 24 25 28 29 30 32 rings 32 0 0 0 0 0 0 0 1 2