43518633 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 26 27 17 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 17 18 18 19 17 16 5 6 8 11 20 9 10 12 26 27 9 13 10 12 15 16 14 14 21 22 17 23 18 19 19 24 25 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 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 26 27 3.8514 2.6127 -3.544 0.5179 -2.1862 -4.1459 -4.407 -0.7006 -1.9233 -3.1689 1.8612 -3.2325 -0.7866 -1.9997 2.1591 2.8875 3.4833 4.2118 4.5097 0.4132 0.1032 -1.9614 1.3706 5.0105 5.5463 -4.4652 -5.27 2.6818 -2.4377 -1.8262 -0.905 -1.8467 -0.6722 2.0495 -0.2195 -0.7031 0.0435 -0.472 1.2979 1.0353 1.7623 0.7479 -1.2632 1.1767 -0.8345 0.3853 -1.882 1.4853 2.7255 1.3646 -1.4509 0.7066 2.7185 1.6711 -1.3832 1.1648 -1.1595 0.1547 -0.8903 -0.6877 0.6603 0.2554 -0.2458 -0.117 0.0636 0.5172 0.8852 1.0107 -0.5434 0.5797 -0.6345 0.4884 -0.1185 -0.1069 1.3243 1.5196 -0.9681 0.8902 -0.1824 1.4178 0.2903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02980AA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18412540998790219251 10498660 4 17989213641840132488 10616163 171 18272369780261532071 11578080 2 18122026936914673032 12107183 9 17834673799184504930 12173636 292 18058727992695371765 12236239 1 18410292497295126346 12403814 3 18260831454322307733 12553582 1 17843671399630990215 12788726 201 18130514114845756155 13167823 11 18410575080442204994 13583140 156 17678184797866016113 13760787 19 18413108333773458866 14386348 63 15841552980973105420 14790565 3 17843417189307459793 15342168 16 17677631884829347900 15442244 35 18193274092472449274 15669948 3 18130783469076831679 16752209 62 17988634207865474263 17492 89 18412545375188827367 18186145 218 17095243613884930514 18681886 176 18272928350175927650 19050596 39 18409448068339046232 200 152 18410005563536535670 20279233 1 15697995210953912092 20715895 44 17906168448034249673 21033648 29 15936682735608996828 21267235 1 18412833490142168926 21709351 56 18334293154667772820 2255824 54 18260269625371077658 23402539 116 18201995517324647004 23402655 69 18410577271276374748 23557571 272 17632578257993993186 23559900 14 17702672034123427190 23598288 3 18271812358415999159 23598291 2 18410014303989941190 2838139 119 17606386671804422517 3082319 5 18411419522668003914 312423 11 18411146835252662934 4409770 3 16246316939921443710 474 4 18041563641375703816 495365 180 15286176455048712056 5104073 3 18411417297922574186 57096353 35 18340768255494156132 573450 72 18342729698222958186 6034566 193 16737793672518166500 603831 33 18341607182834760382 633830 44 18261967322773956558 67856867 119 18338790217492406440 7097593 13 18194675960976229850 7615 1 18410568479203857336 77492 1 18409728447935721794 84936 182 18266743661457379000 9709674 26 18413113844370084574 9971528 1 18335700508487841890 9981440 41 17687463881789320208 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 359.81 9.55 2.4 1.08 0.61 0.43 -0.09 1.93 -1.14 0.56 -0.16 -0.06 0.08 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 781.342 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 20 30 15 14 24 10 3 17 22 11 2 6 26 12 7 21 4 25 9 8 27 18 28 13 29 16 19 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.29 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 0.19 17 0.18 18 -0.15 19 -0.15 2 -0.19 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 0.24 4 -0.6 5 -0.41 6 -0.41 7 -0.9 8 0.1 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 cation 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 5 3 5 6 9 10 rings 6 11 15 16 17 18 19 rings 6 8 9 10 12 13 14 rings 19 0 0 0 0 0 0 0 1 6