33037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12 9 19 10 20 11 21 12 22 13 23 14 24 13 14 10 11 15 12 16 13 17 14 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 9 1 10 11 15 1 1 10 2 9 12 16 1 1 11 3 9 13 17 1 1 12 4 14 10 18 2 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 -1.5332 1.1575 -3.014 1.7381 -1.4865 2.5586 -3.0882 3.8603 -0.8452 0.4632 -1.8071 1.4463 -2.2065 2.7568 -0.6207 0.2275 -1.401 0.99 -0.924 1.3949 -3.5767 2.2434 -1.7564 3.401 1.6275 1.435 0.9092 1.0014 -2.1642 -1.6532 -1.1115 -0.0837 1.09 0.4563 0.1717 -0.0466 -1.0727 -0.5592 1.9623 -0.3537 -0.108 -0.857 2.2408 2.171 0.3829 0.6187 -2.9622 -2.0037 1.1213 1.2774 -0.9947 -1.487 -0.3695 0.7662 0.8375 -0.2381 -0.02 0.491 -0.7845 -0.5764 -0.0117 -0.0114 -0.6461 1.1903 -1.7619 -1.1558 1.5668 0.6874 -1.5885 -2.2245 0.1332 1.1265 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000810D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.1456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.217 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18336532876848856945 12932764 1 18341331201026080767 14115302 16 18409451388227518293 14128692 85 18335423499623017494 15310529 11 17968103070094363679 15375462 189 18339084894518135586 15775835 57 18040716918026067502 16945 1 17847062177030308303 18619055 16 18262509291384907590 20201158 50 18131346397339106335 20711983 138 18342462594681352851 21061003 4 17275108327442711664 232386 152 18343586248188541254 23552423 10 18188770672758802047 23559900 14 18342448211284336362 305870 269 10880004553174124820 5084963 1 18186522119919280469 75552 356 18343019960955775534 81228 2 17487914297420314536 9939556 21 18040155106307603677 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 241.16 5.14 1.73 1.12 1.7 0.43 0.03 1.33 0.27 -0.6 -0.31 -0.03 -0.35 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 473.863 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 142.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 40 4 32 10 27 42 24 41 2 13 34 20 12 35 30 17 38 25 31 18 29 7 26 8 3 9 6 37 28 39 15 21 19 5 23 16 33 11 36 14 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.28 11 0.34 12 0.34 13 0.66 14 0.66 19 0.4 2 -0.68 20 0.4 21 0.4 22 0.4 23 0.5 24 0.5 3 -0.68 4 -0.68 5 -0.65 6 -0.65 7 -0.57 8 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 5 7 13 anion 3 6 8 14 anion 14 4 4 0 0 0 0 0 1 1