10611195 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 9 9 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 2 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 12 13 15 15 16 16 17 17 18 18 19 13 14 10 6 10 20 7 8 7 11 12 9 10 15 16 13 21 14 22 14 17 23 18 24 19 25 19 26 27 1 1 2 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 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 5.2817 4.4353 -1.4837 0.7308 -0.1362 1.6762 1.2288 -1.0205 -2.4551 -0.6228 3.0394 2.1738 3.9714 3.5394 -3.142 -3.1095 -4.4933 -4.4609 -5.1527 1.058 3.3837 1.8523 -2.6369 -2.5791 -5.0321 -4.9746 -6.2048 0.4324 -2.1648 2.5378 1.9193 -0.7457 0.8907 -0.4295 0.2049 -0.1615 1.6724 1.1915 -1.4603 0.1556 -1.1692 -0.3329 -0.333 -0.6783 -0.6785 -0.851 2.8808 2.2214 -2.4983 -0.2002 -0.2005 -0.8125 -0.813 -1.12 0.0537 -0.0359 -0.0955 0.0276 -0.0396 0.0219 -0.0249 -0.0178 0.0015 -0.0234 0.0496 -0.0446 0.0299 -0.018 -1.1974 1.2185 -1.1794 1.2364 0.0375 0.0408 0.0838 -0.0788 -2.1504 2.1576 -2.1128 2.1838 0.0516 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A1E9FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.8498 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 20 18409165553848471836 11796584 16 16733255790071072234 11806522 49 18409165511088657508 12032990 46 18335423456319942496 12107183 9 17198002699312344195 12236239 1 17775288296375136683 12553582 1 18342172284540215238 12596602 18 16988562454470482147 13140716 1 18051410961845065024 13544653 18 18408044004796208733 13760787 5 18411140268131532061 13862211 1 18410851075325605994 14252887 29 18201728340267801358 14386348 63 18041000669625582507 15196674 1 18338797819162260620 15375462 189 18131353033095207641 17357779 13 18261098682633905317 1813 80 18270415943956689069 18186145 218 17385441020902836345 200 152 18342734118134396861 20281475 54 18272929440327487535 20645477 70 18409162199431976326 21267235 1 18411707560930067638 21641784 216 18114479889439151828 221490 88 18337392639238993772 22646028 1 18060699498479339783 23175994 123 18113902680436354349 23402539 116 18412822482404330695 23559900 14 17821445759759168362 26918003 58 18040997362384616067 2871803 45 18260545597998615002 312423 11 18337685109231742500 3286 77 17274812575810067035 34797466 226 16443077113648480959 465052 167 18343025518580595063 5104073 3 18268143172244725344 5283173 99 18042674027824133901 573450 72 17060340730101010843 602551 16 15195275482252591255 77492 1 17703796976589931989 83771 10 18342737407731328929 9709674 26 18337678516335993998 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 360.63 10.43 1.82 0.93 0.36 0.63 -0.02 -4.1 -0.14 -1.18 0.03 1.26 -0.14 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 804.089 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.63 11 -0.15 12 -0.15 13 0.19 14 0.19 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.57 4 -0.55 5 -0.63 6 0.12 7 0.18 8 0.36 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 donor 1 5 acceptor 6 4 5 6 7 8 10 rings 6 6 7 11 12 13 14 rings 6 9 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 2