29982893 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 7 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 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 4 3 12 18 4 6 14 5 7 8 15 16 17 10 19 11 20 10 11 13 21 22 23 24 25 26 27 28 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 3 2 6 4 14 2 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 1.6073 3.1296 2.2571 1.2151 -0.2047 3.0907 -0.718 -1.0532 -2.9278 -2.0795 -2.4147 2.4819 -4.3837 1.7855 3.645 2.4469 3.8132 3.992 -0.0978 -0.6711 -2.4697 -3.0659 1.5715 2.2392 3.1611 -4.9214 -4.8065 -4.5601 -1.7927 0.3437 0.5255 -0.6143 -0.3264 0.4947 0.881 -1.2583 0.2251 1.1569 -0.9825 0.8267 0.5206 1.5102 -0.4455 0.5894 1.3179 0.8716 1.6159 -2.2026 2.097 -1.7166 0.2647 1.8926 0.6955 0.1663 0.0339 1.5959 -0.46 0.8506 -0.3111 -0.3233 -0.1943 -1.5856 -0.6678 0.4037 0.055 -0.5432 0.5284 2.0594 0.1882 -0.2574 -1.6877 -2.4672 -1.607 0.7155 -1.1713 0.7828 -0.9244 0.9956 2.2892 1.9938 2.908 -0.6969 1.0738 0.2992 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01C980AD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18272100382801013870 10857977 72 18334575780358049777 11031198 65 18201442458485664710 11132069 177 18408600375102358053 11543360 7 16200137812447700677 12251169 10 17676199182739563672 12932764 1 18060701675948475423 13538477 17 17458347493366918850 15669948 3 18041284386406578775 15775835 57 17989200469159176158 16945 1 18409167740155559237 17846911 113 18335133185725138713 18186145 218 17632579323193491641 19026448 4 17203332230114657263 20528008 55 18413106152341418631 20559304 39 17603300432315546964 20645464 45 18130498716828882699 20653085 51 16343431622145062545 22445834 79 16226313838034816096 230 275 18261949657109322006 23048698 100 16443346476748578405 23402539 116 18188195568522758423 23559900 14 18261114015340220966 23598294 1 17823426078668744339 2748010 2 17972034743534545309 3248919 1 18187080654815224191 4072396 5 17604133841145058321 449060 62 18337682927330327423 474 4 16199571628199062424 53812653 166 18343581854136226048 7364860 26 18199465459365100582 81228 2 17624409075505196102 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 6.3 1.35 1.3 2.38 0.09 -0.51 0.9 -1.32 -0.05 0.19 -1.39 -0.34 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 522.302 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 15 7 2 9 13 18 11 5 12 8 4 16 10 3 14 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 -0.15 12 0.27 13 0.14 18 0.36 19 0.15 2 -0.9 20 0.15 21 0.15 22 0.15 3 0.33 4 0.42 5 0.09 7 -0.15 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 1 2 donor 6 5 7 8 9 10 11 rings 13 1 1 0 0 0 0 0 1 7