65434362 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 9 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 10 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 19 11 8 19 9 7 9 20 10 28 29 8 9 11 10 12 13 14 15 17 21 16 22 18 23 16 24 25 18 26 27 30 31 32 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 2 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 31 32 -0.6342 -2.6483 -0.2256 0.8001 2.7894 -1.6034 2.1772 -2.7363 -0.2956 3.1495 -1.7156 2.5553 -3.9818 4.4998 -2.9611 -4.0941 3.9057 4.8779 -3.8588 0.5973 1.8701 -4.9051 5.2681 -3.0483 -5.0633 4.2017 5.9292 3.516 1.8275 -3.6029 -4.2891 -4.5746 -2.2379 1.9845 1.6783 -0.2902 -2.201 -0.1211 0.0396 0.6372 0.5096 -0.8958 -1.4987 1.3224 0.0179 -0.5485 -2.118 -1.3596 1.6697 0.7344 2.6772 -1.2267 2.1072 0.54 -1.2674 -3.1904 -1.843 2.6687 1.0051 -2.8594 -2.5033 3.7356 2.3488 2.6142 -0.6287 0.3259 -0.6798 0.0811 0.8062 -0.1547 0.0477 0.1403 -0.2692 0.402 -0.3434 -0.3491 0.2465 0.3595 -0.2371 0.0577 -0.3915 -0.037 0.6235 0.4137 -0.6328 0.4722 0.6329 -0.3842 0.1399 -0.6988 -0.0696 1.0564 0.8336 0.7404 1.5758 -0.2032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E672FA00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.1772 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411702118563191734 12107183 9 17905042551951921746 12173636 292 18342733031243998613 12236239 1 18186801404467951445 12251169 10 18410855464581397740 12390115 104 17986973885489317865 12633257 1 18191298278493320442 12670546 56 18342172301667408221 13140716 1 18337953363871796235 13167823 11 18409448098451452234 14289901 80 18409448111156934944 14420673 8 18122910824457962286 14445660 50 18410013217247352456 15042514 8 18196938983935312687 15196674 1 18409729556358965994 15442244 35 18337389340440366378 15536298 74 18411136948512195694 16752209 62 18201707466684616207 17492 89 18410293592565521906 17804303 29 18272372022465906321 1813 80 17023191500309688190 19050596 39 18408038528966035912 19422 9 18335138695835701242 200 152 18337946904700126959 20281475 54 18335976506779954450 20510252 161 18202290203657677073 21065198 48 18408321077568558522 21267235 1 18336836367785930230 23402539 116 18272645788451029295 23463225 33 18408602547934102567 23503953 91 18337383834308351408 23557571 272 18201730565219194308 23559900 14 18270674384950074360 335352 9 18122907529853354774 350125 39 18412266160018483529 4214541 1 18411138021869040712 474 4 17677335068788572964 5104073 3 18408318878772254496 573450 72 18410004433986328960 58051976 100 18408041792698166756 7097593 13 18117549626961060522 77779 3 18410857668115911312 9709674 26 18410017645459342062 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 362.04 9.78 2.54 0.73 4.55 0.26 0.02 1.19 1.06 -1.86 0.14 0.05 0 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 782.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 5 1 18 26 32 13 12 7 22 21 30 11 28 25 17 3 29 27 6 23 19 20 9 8 24 16 4 2 31 15 10 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.19 10 0.1 11 0.19 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.57 4 -0.55 5 -0.9 6 0.09 7 0.12 8 0.08 9 0.54 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 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 6 8 11 13 15 16 rings 6 7 10 12 14 17 18 rings 19 0 0 0 0 0 0 0 1 2