33606 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 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 9 22 9 4 5 6 7 5 8 13 9 14 15 16 17 18 19 20 10 21 11 12 23 24 25 26 27 28 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 4 3 8 5 13 2 1 5 3 4 9 14 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 -1.9277 -2.0582 -0.7134 0.0401 -1.4174 -0.4155 -1.0588 0.9839 -1.8316 2.2808 3.1123 3.0054 0.3269 -2.0748 -0.0727 0.3727 -1.3013 -0.237 -1.255 -1.954 0.6041 -2.2026 3.9604 3.4992 2.5421 3.3824 3.8552 2.3692 2.0976 1.0387 -1.3023 -0.4269 -0.1954 -1.1397 -2.7027 0.5768 1.0247 0.4011 1.5358 -0.9077 -0.8378 -0.4754 -0.152 -1.843 -1.3876 -3.3837 -2.7999 -3.0396 1.5897 2.9057 1.7273 1.2889 2.4665 -1.2351 -0.7983 -1.7067 0.7863 -1.2356 -0.0477 0.8944 0.6811 -1.5004 0.3359 0.3667 -0.0351 0.0486 -0.4818 0.1876 1.8573 1.4995 -1.8204 -1.7962 -2.097 0.09 1.4096 -0.1976 0.2551 0.303 0.1837 -1.4759 -0.5698 -0.7869 0.8693 0.5797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000834600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.9432 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18121779426448817359 100427 49 17549258589459082793 10702982 57 18337094671071233095 12423570 1 11586953202294259727 12716758 59 18342731923300646450 12897270 3 17977101580862347210 12932764 1 17844813775152971608 13024252 1 17387125566841905387 15310529 11 18338802346152710210 15775835 57 18186522081370485764 16945 1 18340210802956520155 19837323 101 18130793347406692993 20653085 51 18340212890453128640 21028194 46 18187928318087536549 21524375 3 18199466563176704169 23552423 10 18261390096228196642 305870 269 17978230452517378137 369184 2 18335139846992503122 5084963 1 18340474569925507001 74978 22 18408321082137864810 81228 2 18191863642123293475 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 3.91 2.26 1.09 3.76 0.42 0.31 -1.15 0.25 -1.2 -0.12 -0.36 0.03 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 471.121 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 141 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 -0.28 11 0.14 12 0.14 13 0.1 14 0.1 2 -0.57 21 0.15 22 0.5 3 -0.19 4 -0.06 5 -0.1 6 0.09 7 0.09 8 -0.19 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 10 11 12 hydrophobe 3 3 6 7 hydrophobe 12 2 2 0 0 0 0 0 1 1