54716827 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 8 8 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 2 2 3 3 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 13 13 15 15 15 6 14 7 13 11 25 14 6 9 11 8 8 10 16 10 17 18 12 14 19 15 20 21 22 23 24 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 2 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 -1.1791 3.2381 -2.8385 -3.2804 -0.8801 -0.3466 1.8987 1.024 0.0204 1.398 -2.3364 -3.1073 3.7573 -2.5547 5.1867 1.3653 -0.3347 2.0756 -4.1852 3.1901 3.7275 5.802 5.2338 5.6208 -3.8062 -1.5588 0.2247 2.2664 -2.4484 0.8665 -0.4188 0.4281 -0.6523 1.9398 1.7213 0.9893 -0.1023 -1.0054 -1.4605 -0.7899 -1.6753 2.9622 2.5712 -0.0229 -1.3621 -1.7606 -0.4301 -0.0267 -1.7175 2.2053 -0.1311 -0.3761 0.2349 0.0378 -0.0009 -0.132 -0.2536 -0.2605 0.0119 -0.1155 0.1247 0.1383 0.1284 0.016 0.5778 -0.3863 0.1175 -0.1056 0.2374 0.9973 -0.6647 -0.2535 1.3616 0.9616 0.314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E99B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.4016 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18260545593693156826 10967382 1 18122910824056158773 11132069 177 18340207380242072912 11769659 78 18337390547099323262 12032990 46 18411704309180719742 12251169 10 18411141307445032825 124424 183 18334572430030364463 13140716 1 18341335560486834977 13214271 11 18272927194307414340 13380535 76 18270118990112664845 14965852 173 18410857680763520841 15196674 1 18410575131928863676 15375462 189 18113617859326601586 15442244 35 18409451401286688020 16945 1 18341061730715265861 17804303 29 18342179968447795160 18186145 218 12468362349383784374 19422 9 18260553342009116620 200 152 18060127778461059399 20281475 54 18334858316529240828 20871998 184 18202566180685910838 21267235 1 18409457981129249130 21501502 16 18338244876219096397 21501925 9 18339917233768531216 2297311 6 18272380741945843174 232386 152 18410298020929011470 23366157 5 17969784271124944620 23402539 116 18271235050513384461 23463225 33 18409169913477537300 23559900 14 18199188387462708262 2748010 2 18341047535785172557 5104073 3 18340491165568337352 54173680 148 18410858763169073969 5493415 88 18340767142997574761 573450 72 18262228942043134610 7364860 26 18125442162048932408 76465 3 18269549610372213975 8809292 202 18261960746810079299 9709674 26 18200033932862482878 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.22 7.23 2.23 0.64 7.59 0.09 0.01 -2.98 1.12 -1.86 0.06 0.16 0 -0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 611.832 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.6 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 -0.15 11 0.05 12 -0.14 13 0.28 14 0.71 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 25 0.45 3 -0.53 4 -0.57 5 0.03 6 0.08 7 0.08 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 donor 1 4 acceptor 6 1 5 6 11 12 14 rings 6 5 6 7 8 9 10 rings 15 0 0 0 0 0 0 0 1 3