803083 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 6 4 5 6 14 15 8 9 26 10 11 27 7 12 13 28 29 30 31 32 33 34 35 36 37 38 39 14 16 15 40 18 17 19 41 21 22 20 42 20 43 44 23 45 24 46 25 47 25 48 49 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -2.0261 -2.5115 1.7373 -3.6922 -2.1547 -1.7641 -0.5832 -4.7617 -3.3254 -3.2757 -1.8316 -0.6387 0.6265 0.562 1.7477 -1.8479 3.0449 0.5062 -1.8745 -0.6958 3.4775 3.8713 4.7308 5.1246 5.5544 -4.1286 -1.2635 -5.6898 -4.4729 -4.9888 -2.5228 -4.1916 -2.9948 -2.9552 -4.1872 -3.541 -1.0575 -1.4507 -2.6978 0.6856 -2.7856 1.4158 -2.8105 -0.7074 2.8479 3.5519 5.0656 5.7661 6.5303 -0.6557 -1.2156 1.5467 -2.0165 -1.1045 -0.5907 0.1814 -1.1603 -3.2145 -0.4271 -2.4761 1.5493 -0.4959 2.2015 0.2269 2.2639 -0.4022 3.5604 3.6223 4.271 -0.9706 -0.4444 -1.5783 -1.052 -1.6189 -2.4123 -0.4892 -1.7318 -0.8172 -0.274 -3.8016 -3.8743 -2.9287 -0.2302 -1.0289 0.5347 -2.976 -2.3743 -3.1427 -1.5561 1.7841 4.0916 4.1713 5.3308 -0.9473 -0.0066 -2.0197 -1.0836 -2.0919 2.1333 -0.0838 -0.1496 0.2073 -1.4965 0.9274 0.5525 0.8731 1.0743 -2.274 -2.076 0.253 0.5002 -0.0981 0.1467 0.2968 0.0694 -0.3956 -0.0055 -0.352 -1.1306 1.1942 -1.2054 1.1194 -0.0804 -0.7137 -1.6321 0.9857 1.8709 0.2707 0.6152 1.1966 2.0771 -3.3033 -2.3354 -1.822 -1.4832 -3.0984 -2.1238 0.7289 0.5658 -0.6699 0.0296 -0.5894 -2.0172 2.1372 -2.1396 1.9953 -0.1386 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000C410B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.837 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.552 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 16317242045531401914 10319926 262 18122885574972367074 10411042 1 18336551602526557131 1100329 8 18335704906018265553 11101153 10 18335986458968843772 11265709 11 18408327704460568280 11578080 2 17631715154035476513 12107183 9 18267884911925348491 12160290 23 18052798283162602217 12363563 72 18408608084537285258 12422481 6 17986136053317693435 12553582 1 18342460395547535534 12714826 92 18272935977573569882 12788726 201 18115306674478974371 13004483 165 18412822507984451224 13140716 1 18411139117265478440 13583140 156 17630871734908048902 14674994 50 16915914388439347333 14840074 17 18058168513259979884 14863182 85 15375467051454334915 15042514 8 18337678485996923049 16087824 20 18191589649866725353 17357779 13 18342161272407650644 17492 89 18050014595195397787 17539 30 18338510842185023757 1813 80 18342465875783276198 19141452 34 17847059995329872935 20832881 197 18114185276272890243 21041028 32 18409168843967701781 21065201 7 18268708299989450570 21304303 282 17467032329783443836 23114952 82 17606963077198947421 23175994 123 18335416911301635791 23536364 44 18189036643415284077 23557571 272 18271524183390240976 23598288 3 17971501548888164656 3027735 51 18268987588079019859 44062 13 18052824646415793390 497634 4 16372730308601426082 5080951 261 18050256234360181590 508706 21 18125449618307584590 513202 73 18196104256703744510 613672 6 18337375141368695954 621550 5 17459480021009646827 6669772 16 17619347606775036015 6677587 24 15458941836880246557 7970288 3 18409169939227470058 81228 2 18339630153548821785 8863177 126 17534643786952228579 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 498.66 9.16 4.37 1.61 10.65 5.05 -0.5 -8.97 0.6 -3.5 -0.5 -0.94 -1.13 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1079.937 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 274 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 5 4 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.57 13 -0.15 14 0.31 15 0.31 16 -0.15 18 -0.15 19 -0.15 2 -0.66 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.62 4 0.3 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.3 6 0.54 7 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 3 acceptor 3 4 8 9 hydrophobe 3 5 10 11 hydrophobe 6 12 14 16 18 19 20 rings 6 17 21 22 23 24 25 rings 6 3 7 12 13 14 15 rings 25 0 0 0 0 0 0 0 1 1