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2.9081 3.0148 2.5805 2.0185 -2.6329 -2.103 -1.4069 -1.3407 0.1406 -0.867 -1.8804 1.0597 -0.3127 -1.5182 -2.0201 0.5905 1.7943 0.407 0.1915 1.044 -3.0075 -0.9883 -2.1307 -1.241 2.1437 1.5026 1.2626 -1.1393 -3.1781 2.3418 1.3319 -1.5212 -1.6004 0.7819 -1.1528 1.0395 -0.8925 -0.4947 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04082A3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 198.4344 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 122.009 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10519981574029564520 10076449 9 17458633302377529713 11103572 155 18341333280223236371 11497681 19 18411700989286992570 117089 54 18263368147849129971 12013929 29 8068380719517225055 12082328 90 18272369776404024769 12355185 293 18040998414588787901 12539765 74 10881670300379372136 1361 4 18411417302265403042 13782708 43 18342174501170776701 13811026 1 18335419067522891924 14340393 91 18408882919452683465 14856354 85 18336261328316943101 15131766 46 16555911312295712552 15183329 4 16877935062040371081 15352257 5 18411134744835653515 15399244 38 18272364244850937606 15510800 12 17988652860982287958 16067689 302 18342460339502581118 16728433 281 15359634750530045863 18603816 31 17560794490187418263 19841028 212 18339360761085527546 20105231 36 17385730197304457921 2026 5 18341894117169247631 21033648 29 9150589268824827588 21130935 74 18270400606960647785 21814621 53 18131340921915557801 23559900 14 18336259136982334785 23569943 247 18337953368468081147 23576562 1 16081949164167565590 3504750 166 18271243924416795895 4066623 53 15357697501025103998 4149490 64 18410848851366113954 4173938 188 18272926155816989602 44880568 143 17822007601553544924 504579 68 17241036700292898455 5104073 3 11959741481894644701 54039377 194 18343022215818906894 58083652 198 16558460976596146993 6691757 9 15410894085221404005 9831232 110 18408319986863266876 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 887.97 27.09 4.2 1.74 16.2 3.69 -0.08 21.98 5.13 1.22 0.49 -1.38 -0.56 1.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1885.891 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 486.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 -0.57 101 0.4 102 0.4 103 0.4 104 0.5 14 0.14 17 -0.28 2 -0.68 20 0.14 23 0.14 25 0.28 27 0.28 28 -0.29 3 -0.68 36 0.28 38 0.28 4 -0.68 41 0.56 42 0.28 43 0.28 44 0.34 45 0.28 46 0.66 5 -0.56 6 -0.68 65 0.15 7 -0.68 8 -0.68 87 0.4 9 -0.65 95 0.4 96 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 24 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 34 39 40 hydrophobe 3 9 10 46 anion 6 11 12 13 15 16 18 rings 6 11 12 14 17 23 28 rings 6 13 15 19 24 27 30 rings 6 14 17 20 21 22 25 rings 6 20 21 32 33 34 35 rings 6 5 41 42 43 44 45 rings 46 15 15 0 0 0 0 0 1 1