69793692 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 35 8 8 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 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 13 14 5 9 27 9 5 6 15 16 8 9 7 17 18 10 11 19 20 21 12 22 13 23 14 24 14 25 26 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 1 4 8 9 3 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 2.6264 3.5369 3.5349 0.7485 2.2078 -0.3214 -1.7134 2.5065 3.1603 -2.3487 -2.3646 -3.6354 -3.6511 -4.2865 0.6004 0.5829 -0.2074 -0.2185 1.9924 3.5788 2.1941 -1.8509 -1.8791 -4.13 -4.1581 -5.2882 4.132 -1.9723 1.5883 -0.4892 0.0107 -0.0989 -0.3058 -0.1254 0.7381 0.2833 1.1125 -1.197 1.2788 -1.0306 0.2073 -0.6441 1.0303 0.3466 -1.3308 0.355 0.7467 1.7797 1.9554 -2.1656 2.2428 -1.8648 0.3368 1.8052 0.8369 -0.7299 -1.619 -0.0933 0.3873 0.9617 0.4071 1.6332 -0.744 0.5055 -0.2038 -0.0071 -0.7165 -0.6181 -0.9639 -0.4699 1.8354 1.3354 2.5217 1.8648 1.4956 0.9775 -0.2881 0.069 -1.1927 -1.0175 -1.479 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428F79C00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 33.8077 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 31.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18408039623914184349 10751810 167 18202286892095369295 11543360 7 18272093845744647180 12616999 72 18040437702381716930 12707595 3 16988840583635832138 12932764 1 18272653450039857939 13296908 3 16343699932857067819 13705890 14 17132121229933723222 14123260 362 17603597330393171837 14144814 61 18040434395267169161 15239191 94 14189581835773867477 15669948 3 18272080630552497919 17041 50 17846502517254275632 18186145 218 17989204837241084785 19862831 5 18202006516392981082 1986462 14 17988926665263061981 20279233 1 16988555810140120650 20361792 2 13901906708920657649 20645476 183 18408604794439654735 20645477 70 16056880225660189460 20671657 53 16630535015889387584 21486144 27 16732707138000488035 22169311 21 15625928846645682199 22485316 2 13901900116346272427 2255824 54 17968653809646277546 22854114 59 14779267501520679497 231179 274 15791454842166595526 23402655 69 18334579005673020812 23557571 272 18060408114781164169 23559900 14 17632855304780326264 23598291 2 18192716648150188706 3082319 5 18408323272070201259 31174 14 12319443381937059778 3248919 1 17894344484191880867 474 4 17604436339422668036 57096353 35 18337381725642913239 57812782 119 17418370285720719393 633830 44 17095803205474658579 8030462 33 18410012130420153802 93112 12 18342178868677568189 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 282.32 8.46 1.56 1.24 2.68 0.32 -0.01 -0.81 -2.2 -0.57 0.11 -1.13 -0.06 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 560.564 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 27 21 15 26 13 14 30 29 24 1 25 28 6 2 23 18 16 22 19 12 20 4 7 8 17 3 11 10 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 2 -0.65 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.5 3 -0.57 5 0.29 6 0.14 7 -0.14 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 3 1 5 8 hydrophobe 3 2 3 9 anion 6 7 10 11 12 13 14 rings 14 1 0 1 0 0 0 0 1 1