4181007 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 9 10 11 14 28 14 6 7 8 11 23 9 15 16 10 17 18 19 20 21 22 12 13 24 25 14 26 27 1 1 2 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 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 -4.6664 0.4817 5.3991 4.5123 -1.835 -0.5657 -2.5848 -2.5477 -3.9938 -3.9577 0.5227 1.8419 3.0326 4.3608 -2.0813 -2.6455 -2.6066 -2.0166 -4.575 -3.9794 -3.9422 -4.5123 -0.4673 1.8738 1.8762 3.0142 2.9803 6.2642 0.2152 -1.5278 -0.6879 1.3828 -0.0237 0.5156 0.6071 0.1494 0.0244 -0.4226 -0.3175 0.4194 -0.5191 0.1847 0.4311 1.6927 1.2141 -0.3683 0.5362 -1.044 -1.5062 -0.2397 1.5108 1.2168 0.8943 -0.9628 -1.3265 -0.2388 0.0744 -0.3014 -0.0454 0.2379 -0.0162 0.0683 -1.1091 1.2553 -1.1713 1.1381 -0.088 0.0444 -0.1316 0.0446 -2.0669 -0.954 1.5182 2.0628 -1.945 -1.4194 0.9693 2.064 0.2467 -0.7077 1.0323 -1.1337 0.6083 0.0647 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003FCC0F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 14.954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 17967814955082440919 10912923 1 17275103938049393130 12236239 1 17489588965635630893 124424 183 17167581592004372909 13167823 11 16271929285742571558 13760787 5 18201720660955894812 14123238 8 18408042922527721076 15242439 84 17748826302478745916 17834072 33 17132110277276702780 17834076 25 18113337496894009189 18186145 218 17346308311095861048 19489759 90 16732979825521408277 200 152 18343860018246974333 20279233 1 17895199882768793499 204376 136 18412265059968694590 20645477 70 18263075531626734078 20828058 21 16877943841190517442 22485316 2 16660641856176555898 23402539 116 16917345922355670764 23557571 272 17313386664948373463 23559900 14 17022896797097689946 265663 24 17275384304924509038 42788 4 18413107260057989025 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.67 11.12 1.03 0.95 7.33 0 0.07 0.11 -0.64 -1.46 -0.04 0.72 0.01 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 499.911 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 151.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 20 24 12 5 13 16 23 4 22 17 19 26 27 14 18 2 6 25 15 10 9 3 7 11 8 21 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.56 10 0.28 11 0.57 12 0.06 13 0.06 14 0.66 2 -0.57 23 0.37 28 0.5 3 -0.65 4 -0.57 5 -0.55 6 -0.42 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 3 4 14 anion 6 1 5 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 2