165189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 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 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 5 8 10 24 10 5 6 16 7 12 8 10 13 9 14 15 17 18 11 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 4 7 12 3 1 6 4 8 10 13 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 24 -0.194 3.6044 1.9898 -0.0032 -0.9536 1.3358 -2.2818 1.4147 -2.9483 2.3246 -4.2882 -1.1094 1.5134 -2.9593 -2.1391 -0.1595 1.5499 2.2212 -2.3129 -3.1017 -4.167 -4.9768 -4.7488 4.2481 -2.2746 0.3703 1.8941 0.3459 -0.7572 -0.2369 -0.4745 -1.4869 0.7788 0.7957 1.0452 -0.9124 -0.462 -1.3279 -0.3494 1.0794 -1.2547 -2.1543 1.6588 0.6666 1.1968 0.2083 1.945 1.0532 -0.1956 0.1205 -0.4251 0.2606 0.4659 0.4251 -0.2216 -0.4392 0.3422 -0.0077 -0.325 1.5402 1.4852 -0.0862 -1.3037 0.9508 -1.5011 -0.1217 0.1936 1.422 -1.4023 -0.1707 0.0949 -0.1651 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002854500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.3212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.574 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 76 18410857706427719149 11031198 65 18272655636436609067 11769659 78 11167677459571070484 13380535 76 18411699885211657899 13618510 140 18411421691769237957 14325111 11 18411138052107709779 14897335 6 18341889688798735663 15775835 57 18334857225169873061 170605 34 18334294236915141635 18186145 218 18271537402983092831 20281407 28 10087648104187029943 20606313 2 18337952294567533149 20645477 70 18199746934863693727 20653085 51 18336554926894378682 21028194 46 18339928224247041403 21040471 1 18270398416158178426 21499 59 18411975867241370455 21524375 3 18409163333513994563 231179 274 18040991800481166917 23235685 24 18411975866777127129 23402539 116 18272922843231399196 23402655 69 18200585892305725973 23552423 10 18270681935834766435 23559900 14 17917155005064031536 25 1 18411702049917080727 2748010 2 18341067283897236295 305870 269 18261670393961959443 528886 8 18412539916268621579 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.5 5.84 1.96 0.71 3.91 0.68 0 -3.44 -0.44 -0.57 -0.28 0.06 0.04 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 403.525 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 133.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 33 28 50 24 54 48 42 20 30 27 17 41 26 18 14 7 46 36 45 35 49 13 10 25 21 52 44 2 53 43 15 34 40 39 23 38 29 47 31 19 3 6 12 16 51 9 4 32 22 37 11 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.46 10 0.66 16 0.36 2 -0.65 24 0.5 3 -0.57 4 -0.9 5 0.5 6 0.33 8 0.23 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 7 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 10 anion 5 1 4 5 6 8 rings 11 2 0 2 0 0 0 0 1 1