5311079 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 10 24 10 12 25 12 6 19 20 7 8 10 9 13 14 11 15 16 12 17 18 21 22 23 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 7 10 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 25 1.2383 1.6873 -3.8767 -3.1054 1.1846 1.002 -0.4613 1.9582 -1.5235 1.3499 3.442 -2.8954 -0.6855 -0.5537 1.6971 1.8169 -1.3371 -1.535 0.5711 2.1335 3.6807 3.767 4.0371 1.4591 -4.7637 1.1059 2.0215 0.6589 -1.0962 -0.2968 -0.3318 -0.7022 -1.3943 0.2753 1.0563 -1.152 -0.1447 -1.704 -0.7852 -2.3874 -1.4469 1.2845 0.2954 0.402 -0.0088 -1.2196 -0.1754 -1.9143 1.9944 0.3815 -1.6277 0.3983 0.4338 -0.7879 1.7194 0.2633 -0.0913 -0.3357 0.4177 -0.2743 -0.0685 -0.0469 0.3018 -1.1833 0.0535 -1.4231 0.0373 1.5119 2.1357 1.9529 0.9967 -0.439 -0.5827 -1.98 0.1199 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510A6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 12.0026 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.788 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18342459197198996422 12932764 1 17168136841445526803 14128692 85 18272093768598798486 14993402 34 18341900662577463702 15775835 57 18340494455814206005 18186145 218 17822003216834403295 187816 3 17241059695537563290 20339313 130 18340498780566490323 21524375 3 17391356590802355652 230 275 17458619064286279365 23552423 10 18341609326345356615 3248919 1 18339068389465030579 3250762 1 17099496662701262658 5084963 1 18272930505600761227 7364860 26 18272086149353169760 9939556 21 18272370880110185111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 218.5 5.4 1.52 1.07 4.11 0.47 -0.05 -1.18 0.16 -0.94 0.18 -0.31 0.13 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 419.861 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 133 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 35 8 33 40 16 48 47 42 19 26 45 3 20 38 30 17 24 36 43 9 11 37 34 46 29 41 18 21 23 2 44 13 4 10 39 27 32 22 7 31 5 28 14 6 25 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.65 10 0.66 12 0.66 19 0.36 2 -0.57 20 0.36 24 0.5 25 0.5 3 -0.65 4 -0.57 5 -0.99 6 0.33 9 0.06 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 9 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 10 anion 3 3 4 12 anion 12 1 1 0 0 0 0 0 1 1