51747599 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 8 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 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 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 20 21 22 22 22 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 30 31 32 32 33 33 35 35 35 17 31 10 11 34 35 7 9 11 10 16 42 8 10 36 12 14 17 37 38 13 18 22 15 39 40 21 41 23 43 44 20 45 46 25 19 47 21 26 24 48 49 50 51 52 53 27 28 30 54 55 29 56 57 58 59 32 60 33 61 31 65 62 63 64 66 34 67 34 68 69 70 71 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 7 5 8 10 36 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 4.5532 0.3909 0.1483 -7.0988 1.2012 0.1831 1.0542 2.3486 2.5302 0.5259 0.1044 2.7009 -1.1866 3.1963 -2.33 -0.3836 3.4015 3.9008 4.7483 -1.9075 4.3961 1.8099 -3.6004 -2.534 3.2861 6.031 -3.8696 -4.507 4.441 -4.053 5.18 -5.0453 -5.6828 -5.952 -7.9814 0.2985 2.9957 2.3843 -1.0125 -1.4888 2.9674 0.3116 -2.5123 -2.0501 0.0116 -0.0394 4.1788 -2.269 -2.2351 5.0482 0.9182 1.5065 2.3155 -2.2184 -2.1919 2.4733 5.8586 6.4708 6.7699 -3.1698 -4.3059 -4.4117 -4.481 -4.4292 4.7018 6.1222 -5.2493 -6.3419 -7.5142 -8.3674 -8.8408 1.2494 -1.3768 2.6784 0.5485 0.7883 -2.6652 -0.4197 -0.8169 0.997 -1.5219 1.64 -0.2962 1.2195 -1.718 2.2078 -3.8413 1.8297 -0.6768 -1.578 -3.799 -2.0986 0.6708 1.7664 -3.7325 3.1044 -1.9854 2.1722 0.9514 3.3211 -3.7522 2.1634 1.7632 0.5424 0.9483 -0.2839 -0.309 0.0754 1.5924 1.1819 0.2291 -2.1411 -2.6833 2.3218 3.2079 -3.9314 -4.7085 -0.2752 -4.6936 -2.931 -2.8009 0.1596 1.4961 1.1241 -2.8188 -4.582 3.7942 -2.82 -1.1526 -2.2949 2.8053 0.6269 -4.6694 -3.7034 -2.8969 4.2094 1.8476 2.0819 -0.091 -1.2423 0.234 -0.5053 0.4011 2.4754 1.9898 -1.6775 1.1546 0.5538 0.3519 -0.3188 1.7249 1.262 1.325 -1.5639 0.6343 0.3257 0.8751 1.1735 0.8295 -2.1647 -1.5205 1.2172 -0.2752 -2.2723 0.1949 -0.1775 0.3254 -2.1633 -1.1123 0.8728 -0.4635 -0.1052 -0.385 -1.7414 0.2438 -1.0634 -0.9263 -0.4274 2.0774 2.6366 -0.4468 0.989 1.2995 -0.4537 1.9518 0.5185 2.1912 0.6001 -3.1363 1.7382 1.8028 0.2371 -2.6494 -1.6224 -3.1324 -0.6937 -0.78 0.5014 -2.8502 -2.7225 -1.4163 -1.6513 1.8905 0.3726 -1.1113 0.4653 -1.0202 -0.8083 -2.76 0.8276 -0.6755 -0.0417 -1.5675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 03159B0F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.0613 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 18193255418867608034 11285246 1 16691927127873731807 11578080 2 18262816184611092116 15799311 1 16630529561629282981 16112460 7 18201734963571342819 17852330 162 18189632682271449294 17909252 39 17131832032468924240 18603816 31 15046426652228361502 19319366 153 18337379479523054639 20609170 92 18196385917102287228 20775438 99 18201707471032513334 21304303 94 18412820287549676033 21344244 181 18272653437587998655 22393880 68 18197208162325468925 23559900 14 18343309154521486634 25223398 141 17822877340978409211 34797466 226 18259982687075160429 3493558 16 17682401690872086852 3552219 110 12895060809302455762 439807 62 17846779581769325277 484989 97 18337969946931053946 513532 50 17603584097921069316 6669772 16 18411695496097563656 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.84 15.2 4.82 2.06 19.72 3.56 -0.39 -3.39 -9.79 0.04 1.21 -0.81 0.05 2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1446.151 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.2 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 2 93 91 94 128 103 45 83 46 58 78 27 26 119 80 108 112 114 136 126 49 98 41 100 116 127 104 31 99 121 101 84 85 90 133 113 23 111 44 9 19 57 137 71 117 75 60 59 92 130 88 50 11 110 76 132 66 73 122 62 7 124 131 1 35 135 42 129 134 36 14 68 24 29 53 30 54 39 82 118 105 96 95 125 87 4 77 48 6 65 22 61 12 70 38 106 10 138 33 47 56 123 97 8 34 20 79 72 3 74 16 115 5 67 120 55 64 21 89 102 81 109 86 63 40 43 13 51 32 69 52 107 28 25 37 17 15 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.28 10 0.57 11 0.57 12 -0.14 13 0.06 14 -0.15 15 0.14 16 0.3 17 -0.04 18 -0.15 19 -0.14 2 -0.57 21 -0.15 22 0.14 23 -0.14 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 31 -0.01 32 -0.15 33 -0.15 34 0.08 35 0.28 4 -0.36 41 0.15 42 0.37 47 0.15 5 -0.66 50 0.15 56 0.15 6 -0.73 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.5 8 -0.14 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 6 donor 5 1 17 25 29 31 rings 6 23 27 28 32 33 34 rings 6 8 12 14 18 19 21 rings 35 1 1 0 0 0 0 0 1 2