3862 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 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 13 13 11 23 12 24 11 14 7 9 10 8 20 21 8 15 16 11 17 12 18 13 19 14 14 22 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 8 6 7 11 17 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 -1.5052 2.4253 -2.9655 3.8371 0.0132 -3.7277 -1.3455 -2.3802 0.6168 0.7715 -2.3342 1.8723 2.0366 2.6854 -1.556 -1.4315 -2.234 -0.017 0.2522 -3.8154 -3.8804 2.5964 -1.4798 3.3356 -1.0118 -2.0168 -1.6842 -0.0275 0.7419 0.9375 1.0386 0.6791 -0.47 1.6892 -0.7888 -0.8014 1.5103 0.2039 0.4923 2.1026 1.2793 -1.1594 2.6211 1.9228 0.4205 2.271 -1.9599 -2.0212 -1.5758 0.7919 0.0249 -0.6288 0.4957 0.3721 0.9363 -0.131 0.802 -0.177 -0.5207 0.4686 -0.5793 -0.2788 1.8667 1.1961 -1.0365 1.3496 -0.3719 0.6191 1.2379 -1.1076 -1.8259 0.4486 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000F1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 23.6061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.729 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 17822022994525844188 12932764 1 18410290298282816697 14128692 85 18343301504514955760 14993402 34 18270963444939080989 15279307 12 18411704266109902907 15375462 189 18410579478430531825 15775835 57 18334019380045242701 16945 1 18261105288019202024 18186145 218 18187080689301686564 18619055 16 18264762182035922393 19422 9 18340777047445230533 19786989 88 16298968540038057942 20279233 1 16128371566919996460 20645476 183 18411702084493259615 232386 152 17988634203485681990 23402539 116 18409449181379199540 23402655 69 18187647968366078773 23552423 10 18337669836117203641 23559900 14 17561082489197838552 23598291 2 18265049146007230675 2748010 2 16105312974504172760 465052 167 17842847895882208831 528886 8 18260829297678753344 63268167 104 18261392213261880176 7832392 63 18410292497469777809 9939556 21 18409730655744188105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.67 5.58 1.78 1 0.71 0.24 -0.13 0.65 -0.6 -0.15 0.08 0.12 0.14 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 522.782 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 145.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 14 10 5 17 15 11 4 9 7 6 12 13 8 3 16 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.65 10 -0.05 11 0.66 12 0.09 13 -0.14 14 0.54 18 0.15 19 0.15 2 -0.53 20 0.36 21 0.36 22 0.15 23 0.5 24 0.45 3 -0.57 4 -0.57 5 -0.57 6 -0.99 7 0.37 8 0.33 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 3 1 3 11 anion 6 5 9 10 12 13 14 rings 14 1 0 1 0 0 0 0 1 2