61 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 15 8 8 8 8 8 8 8 8 8 8 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 6 7 8 9 10 13 13 13 14 14 3 6 7 11 4 8 9 12 13 14 15 19 20 21 22 23 15 14 15 16 17 18 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 13 3 14 15 16 3 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 -2.7286 3.184 -1.1336 1.5946 -0.9498 -3.0349 -3.3444 3.7911 3.3034 -0.8495 -3.219 3.8082 -0.5493 0.9326 -0.8048 -1.0508 1.0543 1.3852 -1.1022 -3.9434 -4.3137 4.7641 4.1749 -0.7791 -0.4111 -0.7801 -0.1201 2.6936 -2.2856 -0.7528 0.8353 -1.6451 1.5386 0.3115 -0.6506 0.367 0.1164 1.5623 0.5305 -0.766 0.983 3.4805 -2.5128 -0.6527 0.9124 -2.0777 0.1197 0.2173 -0.1493 0.2422 -0.5918 0.6217 -1.3753 -0.615 -0.8209 1.3652 1.0265 1.5609 -0.749 -0.9956 0.1435 -1.7098 -1.6316 -1.4872 -0.0261 0.9137 -1.4876 -0.7118 -0.9458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000003D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -42.6508 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.964 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18130504154347176161 11769659 78 17967528008222547066 12932764 1 17532380768641052564 14123260 362 11455594513848519106 15375462 189 18042416887699040251 15775835 57 8790616883424660927 200 152 17530678814645502018 20279233 1 14129065803162098096 20281407 28 18130786771790540222 20671657 53 17675921018971557636 21524375 3 16908911345305475472 22959321 105 17967531310999436158 23559900 14 18340205190067312502 25 1 11386630889374635895 3248919 1 18339633435436066228 5902787 121 18262521531952225299 81228 2 18269850722055166929 81539 233 10375334209456566593 9882013 296 17274813705544688642 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 257.7 6.71 1.98 1.21 3.77 0.6 0.14 -3.12 0.69 -1.09 0.03 0.07 -0.01 -0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 475.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 6 38 36 10 4 37 34 30 39 5 14 13 11 33 7 31 9 16 32 8 3 23 22 12 21 24 2 25 20 27 18 29 28 15 26 35 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.51 10 -0.57 11 -0.7 12 -0.7 13 0.34 14 0.28 15 0.66 19 0.5 2 1.51 20 0.5 21 0.5 22 0.5 23 0.5 3 -0.55 4 -0.55 5 -0.65 6 -0.77 7 -0.77 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 5 10 15 anion 4 1 6 7 11 anion 4 2 8 9 12 anion 15 1 0 1 0 0 0 0 1 1