70680591 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 7 12 10 11 24 13 25 13 7 9 10 8 15 10 11 16 12 13 17 14 18 19 20 21 22 23 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 15 1 1 8 7 11 10 16 2 1 9 6 12 13 17 3 1 11 3 8 14 18 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 0.5682 -0.8407 -3.1923 3.9332 2.3008 0.3766 -0.2909 -1.5711 1.712 -0.7023 -2.7692 1.7632 2.6445 -3.9321 -0.3104 -1.8907 1.9167 -2.5067 1.4195 2.7572 -4.2582 -3.6595 -4.7963 -3.9516 4.5613 1.5754 -2.3384 1.5904 -0.1291 0.5527 -0.3674 0.9093 0.1041 -0.5584 -1.1448 0.2294 0.1777 0.0198 -0.6206 1.5737 0.1705 -1.6281 -0.0696 -0.4806 0.5511 -0.2927 -1.6785 -0.5194 1.6352 0.2439 1.5497 0.2498 -0.6281 -0.3213 -1.7586 -0.2055 0.0699 0.346 0.3029 0.1064 -0.5673 1.6371 -0.7141 -0.0667 -0.7987 1.397 0.4183 -1.5888 2.4421 1.898 0.9267 -0.0075 -0.7319 -1.234 -0.9759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436800F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 31.0493 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 44.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 17917436393270893393 12119455 92 12757425089780722688 12423570 1 9045193553501690146 12491281 212 17023195898224518253 12932764 1 18272921726940744239 13380536 243 18187355541364765927 13538477 17 17604702403956376739 13705890 14 16558454379330758981 14115302 16 18409455808054918198 14648413 74 17842549918807209984 14993402 34 18040433304403511471 15207287 21 17417808409873444182 15219456 202 17844523524993644426 15279308 132 18413102883381053499 16945 1 18411708694147007384 18186145 218 17989198253261961161 19422 9 17385436596870185531 20201158 50 17704076187760259654 20233049 118 18409721842339506032 20645476 183 17967532384731210667 20653085 51 17386871511258133468 21293036 1 18341897402290805093 21501502 16 17841698909765786467 22926399 65 18412262804963125588 23402539 116 17988362564306001580 23526113 38 18131362920305290070 23559900 14 18272652342903600818 2748010 2 17983851465248974955 474 4 16154281666066711972 528886 8 17240482537362373714 5337951 7 17917148402543665672 7364860 26 16844437418034707704 81228 2 17487643856525492424 9981440 41 16595925942307985180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 263.5 5.46 1.55 1.27 1.69 0.21 0.15 -0.48 1.57 0.32 -0.52 -0.61 0.16 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 536.897 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 17 10 11 13 5 2 15 8 4 12 9 3 16 14 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.45 10 0.58 11 0.28 12 0.23 13 0.66 2 -0.57 24 0.4 25 0.5 3 -0.68 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 13 anion 4 6 7 8 10 rings 7 1 6 7 8 9 10 12 rings 14 4 3 1 0 0 0 0 1 2