530 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 8 8 8 8 8 8 7 7 7 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 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 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 22 22 24 24 25 25 26 26 26 27 27 27 28 28 28 29 30 32 32 32 21 31 33 57 33 34 58 34 15 18 20 16 19 40 17 22 41 19 23 43 21 23 26 31 51 20 52 23 55 56 16 17 35 36 37 38 39 19 21 42 24 25 29 44 30 45 27 33 46 32 47 48 29 30 31 49 50 34 53 54 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 15 7 16 17 35 3 1 26 12 27 33 46 3 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 4.7919 -3.6062 -7.4402 -5.6707 -8.0502 -8.3555 4.4389 5.5421 1.6283 6.5944 6.4389 -4.4229 3.4575 7.8533 3.8373 4.8688 2.5661 5.2583 5.7956 4.1944 5.4766 0.3847 6.9347 -0.4775 -0.0278 -5.7679 -6.6943 -2.119 -1.7219 -1.2721 -3.4159 -6.9241 -6.261 -7.8348 3.559 5.6226 4.3971 2.1234 2.8179 5.9919 1.8314 4.7601 6.9871 -0.1787 0.6 -5.7018 -7.6696 -6.2887 -2.3362 -1.5649 -4.2453 3.504 -5.9657 -7.3757 8.186 8.2249 -7.7506 -8.6545 1.8729 1.3195 2.7366 2.1016 -2.9325 -1.9353 -0.934 -1.763 -1.0927 0.3915 2.0928 0.9473 -1.5291 2.2979 -2.115 -2.7691 -1.693 -0.084 -0.4806 -0.7887 1.3636 -0.5954 1.6194 -0.0189 -0.6607 1.4127 0.301 0.409 0.4802 -0.1615 0.9305 -0.8695 2.0911 -1.9449 -2.8833 -3.293 -3.511 -2.5806 -0.9864 -2.0365 -1.083 0.0181 0.0506 0.0507 -1.0984 2.192 0.7367 -0.0967 0.9443 -0.2305 0.5454 -1.1864 -1.3423 -0.4973 3.2154 1.9057 3.1891 -3.6228 1.607 -2.1649 0.7849 2.0563 0.5355 -1.4794 1.0877 -1.3209 0.5626 -1.5701 0.0448 -0.0268 3.1759 -1.8233 0.4067 -0.5269 -0.3347 0.3148 -0.8677 2.419 0.7247 0.1778 -1.066 1.1231 -1.1621 -0.2778 -0.7852 -0.5971 0.7381 -1.5473 -0.9989 0.1792 0.9838 -0.3728 1.1406 0.0733 -1.1799 -0.8036 -1.1351 -2.1879 1.5554 2.9061 -2.4403 2.1667 -1.9333 -1.0475 -1.0391 -1.7251 1.5042 -2.5918 0.888 4.1418 0.4203 1.1053 -1.5477 -2.6816 1.598 0.1882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000021200000033 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.8957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.881 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 17967816038121146579 11115154 58 13110968652174284274 11315181 36 18409167702513755389 11719270 70 13623531234035289809 11724838 91 17821728351606659254 11991303 11 16415468368506987581 1200032 147 18335144198727901040 12120059 9 14273448206722964673 13533116 47 17096082459974623650 14444916 359 15051739702967074877 14856354 85 17489582407837645375 15183329 4 13758350055777720121 15475509 8 14117802439768797363 1577012 14 18412263909360590369 17899979 129 18201999984893170352 20105231 36 16343990221244165031 21130935 74 18410576145990155531 21781051 124 16702304576588694718 23389318 12 18188203304017711455 23424782 7 18410012165207361199 24771293 8 17749112196534109020 335507 130 18060131067947299607 34797466 226 18334297522438685046 394071 54 17967538978197223844 397830 11 18114758091623661617 3986486 107 18129961035292294724 4073 2 18341616972009642291 4625314 4 18265895761792742103 4760202 70 18127403669787021255 5109719 28 17386016082822847356 531348 171 8214136366383556201 5381727 24 18333726928187502626 6126387 218 8790889566771966342 9831232 110 18057045696813342774 9962374 69 17459173115595621874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.64 27.25 2.83 1.98 25.15 0.24 0.84 -3.01 -4 1.02 0.17 -1.75 -0.11 -2.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1324.924 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342.8 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 51 39 105 125 101 118 132 71 6 83 179 172 53 77 139 100 88 178 120 37 161 15 104 173 108 58 47 22 62 129 174 40 90 19 28 57 119 89 133 59 122 70 92 126 145 81 9 109 12 102 136 103 128 94 50 97 68 32 150 124 63 10 25 162 95 27 43 54 116 137 167 98 112 20 163 79 142 76 84 164 152 35 8 135 61 148 114 5 106 110 2 16 55 121 113 115 86 144 49 175 141 160 156 80 64 171 42 56 127 165 123 146 24 143 147 34 169 52 153 67 13 130 31 99 78 73 26 157 72 11 85 134 41 45 138 33 111 14 7 46 74 29 82 3 149 18 38 93 65 21 117 30 48 159 151 23 1 60 17 131 36 96 91 158 87 170 66 177 75 166 107 140 69 44 4 155 168 154 176 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.57 10 -0.55 11 -0.66 12 -0.73 13 -0.85 14 -0.85 15 0.37 16 0.37 17 0.37 18 0.11 19 0.2 2 -0.57 20 0.44 21 0.77 22 0.1 23 0.55 24 -0.15 25 -0.15 26 0.36 28 0.09 29 -0.15 3 -0.65 30 -0.15 31 0.54 32 0.06 33 0.66 34 0.66 4 -0.57 40 0.4 41 0.4 42 0.06 43 0.4 44 0.15 45 0.15 49 0.15 5 -0.65 50 0.15 51 0.37 52 0.4 55 0.4 56 0.4 57 0.5 58 0.5 6 -0.57 7 -0.52 8 -0.87 9 -0.87 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 3 4 33 anion 3 5 6 34 anion 3 7 13 20 cation 6 10 11 18 19 21 23 rings 6 22 24 25 28 29 30 rings 6 7 8 15 16 18 19 rings 34 2 0 2 0 0 0 0 1 27