45281074 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 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 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 2 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 26 26 26 27 27 28 29 29 30 31 31 31 32 32 32 25 7 9 36 4 13 22 23 22 23 24 25 53 8 12 33 11 15 10 34 35 13 37 38 14 16 39 40 41 42 43 17 19 18 44 20 45 18 46 47 21 48 21 49 50 51 25 28 29 27 28 31 30 32 52 30 54 55 56 57 58 59 60 61 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 7 2 8 12 33 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 1.3223 -4.4965 -1.7432 -0.8819 0.2101 2.5116 -4.5278 -3.1535 -4.227 -4.2067 -2.6837 -5.3849 -3.1179 -1.3737 -2.3433 -3.4853 -0.5721 -1.0552 -0.9039 -3.0023 -1.7142 -1.0349 0.2764 3.7442 1.3765 5.9527 6.1712 4.7393 3.9625 5.1759 7.0027 7.4627 -5.1263 -3.2786 -5.0134 -5.3949 -4.0374 -5.1799 -5.4258 -6.4144 -4.997 -3.0825 -3.2284 -2.6901 -4.4946 0.4386 -0.4249 0.0998 -3.631 -1.3386 -1.42 4.5652 2.4443 3.2411 5.3306 6.6748 7.2389 7.913 7.4705 8.2977 7.6328 -1.1085 -0.9823 -3.0232 -2.4005 -2.5037 -1.1853 0.4834 1.0734 -1.3552 -2.8763 1.9806 0.8536 -3.4981 2.5024 0.6862 2.3814 2.1017 1.1994 3.4097 3.2837 3.7969 -3.0613 -2.0949 -0.5739 -1.4304 0.1714 0.6317 -0.4314 -0.1137 0.4894 0.315 1.2789 0.8654 -0.9367 -0.9676 -1.3754 -3.1345 -3.297 1.9413 0.4966 0.4225 -4.585 -3.2699 -0.0207 2.0308 2.4884 0.8976 3.8232 3.5855 4.499 -3.5066 -0.791 -1.4927 -0.1879 0.8429 -0.0986 1.3709 -0.2209 1.584 0.585 2.18 -1.5961 -0.6296 0.4074 -0.4115 1.4785 0.4253 -0.767 -0.8349 0.7466 0.8899 0.1287 -1.9883 0.0116 0.0075 -1.9027 1.21 -1.0738 -2.0219 0.9712 2.1582 2.039 1.538 0.2327 0.0883 -0.3831 0.724 -0.5747 1.0554 -1.2103 -1.5416 1.7763 -0.9533 0.0591 1.1001 1.4063 -0.9102 1.9421 0.6096 -2.118 -1.8663 -2.918 0.1404 -1.0529 -2.6517 1.3845 -1.1863 -2.8533 0.8981 2.991 2.7777 2.4464 2.067 1.3939 -2.0114 -2.5578 2.7364 1.9438 1.4887 -2.0055 -0.8123 -0.3551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.04.19 02B2EF3200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10454371 7 18337403733498436892 11135609 187 18190451655321057749 12788726 201 18341892978558918896 14068700 675 18265338485548984847 15351334 14 16342605906625839092 15876981 60 18118405270119313095 15968369 153 17845647200762257104 18336668 15 17895760728515268415 18603816 31 14634859852168929424 354706 132 18269285586581213644 392239 28 18412268358535025281 469060 322 17240492411466053919 5171179 24 17982157131190337975 550186 7 18130514054289173870 6299153 45 17823123563496661210 7226269 152 18408323319278061110 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 627.77 14.7 4.56 2.02 29.67 0.19 0.01 -2.5 1 -6.68 -2.89 -0.54 -1.08 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1353.069 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 346.5 Conformer RMSD 7 2010.04.19 1.4 Diverse Conformer ID List 6 2012.02.08 1 133 58 74 8 19 15 30 105 2 132 4 10 3 156 7 120 100 123 176 26 27 6 124 25 61 53 178 81 160 93 95 70 129 147 49 163 79 166 150 134 55 24 60 116 121 47 162 131 66 40 108 155 62 17 36 82 114 145 154 112 23 11 90 110 144 51 130 43 5 122 76 56 63 179 48 75 83 151 44 96 165 115 109 22 138 101 41 20 159 35 42 153 169 88 148 98 91 152 99 119 103 31 67 52 86 149 143 177 39 157 97 34 21 14 135 171 28 32 104 107 94 140 117 111 181 29 127 146 59 38 68 175 37 12 168 92 33 77 170 71 50 85 45 84 126 102 16 78 174 80 161 128 125 9 172 167 65 89 13 137 173 73 118 180 64 164 106 141 158 46 87 139 136 18 54 57 113 142 72 69 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 13 0.26 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 21 -0.15 22 0.04 23 0.43 24 0.12 25 0.72 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 0.31 30 -0.15 31 0.14 32 0.14 36 0.36 4 -0.71 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 54 0.15 55 0.15 6 -0.55 7 0.41 8 -0.14 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 6 donor 3 3 5 22 cation 3 4 5 23 cation 5 3 4 5 22 23 rings 6 11 14 16 19 20 21 rings 6 24 26 27 28 29 30 rings 6 8 11 14 15 17 18 rings 32 1 1 0 0 0 0 0 1 2