14046 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 5 8 8 11 5 6 7 12 13 14 15 16 17 18 19 20 9 10 11 21 22 1 1 2 3 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.2606 0.7334 2.1101 -2.6284 -1.5455 -2.5962 -4.0074 0.8029 2.0744 3.2222 2.095 -2.4321 -1.6011 -1.6926 -3.3762 -2.7586 -1.634 -4.7838 -4.051 -4.2507 3.2505 4.1825 -0.1145 -2.1744 2.3857 0.3467 -0.7226 1.3587 -0.3023 -0.96 -0.1846 -0.8646 1.2319 0.8977 -1.4379 -1.2654 2.1166 0.8686 1.8795 0.4548 -0.999 -0.8583 -1.9433 -0.3562 0.1055 -0.1645 0.2534 0.2751 0.1061 -0.8721 0.3719 -0.0388 -0.0195 -0.1473 0.1302 1.2037 0.9358 -0.8359 -0.7422 -1.8381 -0.9137 0.5242 1.2156 -0.54 -0.2628 -0.1402 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000036DE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.1355 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335416846761198725 10857977 72 17312828190772893029 124424 183 17968650498009687810 12932764 1 18114177523535140963 13922767 16 18412256229731913088 14325111 11 18411701027704275851 14390081 3 18408038507380520461 15775835 57 18270967971623568909 17802600 8 18335415759949720093 18186145 218 18273218603158371460 19973954 147 18338234843476127693 20201158 50 18337389336134778075 20233049 118 18260831445626488596 20606313 2 18412826876113767348 20671657 1 18265903630072926124 21028194 46 18334579048701574491 21524375 3 18196648716822150872 230 275 18342726417004970744 2748010 2 18338802345936308958 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 209.66 6.05 1.92 0.7 3.4 0.58 0.06 0.55 -0.2 -1.2 0.06 0.24 0.1 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 400.503 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 34 28 18 31 37 26 36 27 30 38 33 6 9 35 2 24 25 11 19 10 12 13 14 29 5 23 17 32 3 15 20 16 22 7 4 8 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 10 -0.3 11 0.49 2 -0.57 21 0.15 22 0.15 3 -0.56 5 0.28 8 0.71 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 6 7 hydrophobe 11 0 0 0 0 0 0 0 1 1