59986357 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 16 8 8 8 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 2 -1 1 1 1 1 5 5 5 6 6 7 7 7 8 8 9 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 4 14 6 8 13 9 12 9 10 11 10 16 18 19 17 20 21 14 22 15 23 15 24 25 26 27 28 29 30 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 3.6386 3.8991 3.6016 4.4456 -0.6024 -0.3869 -2.7901 -1.9163 -1.4916 -3.002 -3.9515 0.9269 0.5021 2.0126 1.8007 -2.2144 -4.4719 -1.3361 -4.0175 -4.7636 -3.6703 1.0919 0.3852 2.6294 -1.8471 -1.757 -3.2904 -3.6962 -5.3217 -4.804 -0.6093 -0.8788 -1.8223 0.4769 1.0511 -0.3417 -0.6875 1.547 -1.1976 0.6821 -1.6112 -0.8376 1.9069 0.0273 1.397 3.0085 -2.1108 -2.2708 1.0713 -1.1085 -2.4697 -1.9095 2.9826 2.0891 3.3909 3.5706 3.2129 -2.6581 -2.7842 -1.2787 0.0326 1.4548 -0.8004 -0.5432 -0.0079 -0.1364 -0.2899 -0.0234 -0.2765 -0.1636 -0.4385 -0.1208 0.1324 0.0193 0.1457 0.109 0.9069 -0.3739 -0.1728 -0.9787 -1.0613 -0.211 0.2364 0.2661 1.0672 -0.712 0.0751 1.4531 0.7567 1.5368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039351B500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.0568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18189608358969733746 10616163 171 18340487747001612086 10618630 7 18337670927228586621 10967382 1 18051691337014767981 11132069 177 18268705018048763312 11543360 7 15936692665552435127 11806522 49 18335420209535663388 12032990 46 18337674225811118015 12553582 1 18270113646788688078 13140716 1 18412544310432115937 13296908 3 18272088245534593606 14178342 30 18192979444720317746 14252887 29 18202005447410692314 15042514 8 18338240341166083569 15196674 1 18411700972038454132 15885798 251 18338239366398288043 16945 1 18339640032147487309 17492 89 18409450258857529462 17804303 29 18343302573909097361 18186145 218 17676773067959243614 19141452 34 17988926717098621111 19422 9 18260266309392191162 200 152 17989197175446781055 20028762 73 17914617400367301543 20281475 54 18335419020035509098 20510252 161 18272369758754533968 20645477 70 18266729363410809671 20871998 184 18202844331621568061 21029758 27 18336833103668515445 21267235 1 18411145757484942582 21296965 67 18412262873930275305 21501502 16 18410015446224914628 21501925 9 18340195375681854138 221490 88 18409732906022136657 23402539 116 18272080630752893271 23463225 33 18410009914607308524 23557571 272 18129671793980321892 23559900 14 18055632807745051630 2748010 2 18340191003748402069 3091708 16 8918792498835966401 312423 11 18262533566381945516 465052 167 18268719483678477663 474 4 17241619497369660556 5104073 3 18341890754193121658 54173680 148 18339925896512183177 573450 72 18189041015538958458 7364860 26 18198058295108959624 8809292 202 18334577953822667179 9709674 26 18128255580196660710 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 336.09 8.06 2.56 0.82 2.63 1.25 0.14 -4.83 0.58 -2.03 0.15 0.21 -0.26 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 714.224 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 1.46 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 -0.01 15 -0.15 16 0.14 18 0.15 19 0.15 2 -0.82 22 0.15 23 0.15 24 0.15 3 -0.82 4 -0.82 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 12 13 14 15 rings 6 5 6 7 8 9 10 rings 17 0 0 0 0 0 0 0 1 1