378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 6 -1 8 1 1 1 1 1 2 3 4 6 7 8 9 9 10 10 11 11 12 12 13 14 2 3 4 5 9 19 20 8 8 10 11 12 13 14 13 15 14 16 17 18 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 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 3.1682 1.9815 3.0733 4.5011 3.1611 -4.2909 -3.8361 -3.4687 0.6499 -2.0796 -0.2819 0.2168 -1.6466 -1.148 0.0502 0.9035 -2.3436 -1.4493 3.6654 5.3781 -0.2266 0.8745 -0.9125 0.684 -1.1738 0.672 -1.4755 -0.2759 0.5932 0.0181 1.6314 -0.7326 1.3438 -1.0201 2.6659 -1.5715 2.1779 -2.0645 -1.6659 0.2527 0.0679 0.0657 -1.3939 -0.0453 1.2325 -0.0161 -0.0375 -0.0177 0.0452 0.0029 0.0456 0.0237 0.0245 0.0025 0.0623 0.0184 0.0256 -0.0149 -1.6036 0.0375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000017A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.1945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18409446998686643025 11132069 177 18342737403673595579 11401426 45 18411695496018591621 11543360 7 15719680960546163779 11769659 78 18261104171216733955 12032990 46 18412832403836917111 14115302 16 17531254980350728850 14144814 61 18409166584730189866 14252887 29 18201729469902189962 14325111 11 18410292480294845608 16945 1 18339362963706761689 18186145 218 18259702298249584005 20281407 28 18342178860129818675 20510252 161 18202284658596766560 20645476 183 17604164716932155006 22485316 2 18334853922239685217 23402539 116 18341603832649252925 23463225 33 18335417954472104576 23559900 14 18342741767703435310 2748010 2 18193274332816381955 7364860 26 18126566949506686288 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 251.77 7.51 1.46 0.78 0.57 0.13 -0.05 -1.13 -0.11 -0.38 0.04 0.64 -0.2 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 510.51 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 147 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.51 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.35 20 0.5 3 -0.77 4 -0.77 5 -0.7 6 -0.52 7 -0.52 8 0.91 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 4 1 3 4 5 anion 6 9 10 11 12 13 14 rings 14 0 0 0 0 0 0 0 1 1