2407803 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 13 13 14 15 16 17 19 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 10 12 13 25 14 26 15 27 18 12 18 30 8 12 10 11 16 17 18 19 20 21 14 15 16 17 28 29 31 32 33 22 34 23 35 24 36 24 37 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -2.0751 6.1891 4.572 5.0384 0.1624 -0.1445 -2.4211 -3.6692 2.0917 -3.6843 -4.865 -1.5054 4.8335 4.0225 4.2574 2.6356 2.8705 0.6139 -4.8174 -5.4612 -5.43 -6.6224 -6.5912 -7.1874 6.9428 4.8891 5.3554 2.0364 2.431 0.3497 -4.4937 -5.4597 -5.4248 -5.0332 -4.9774 -7.0867 -7.0312 -8.0915 7.3076 6.366 7.8109 5.3247 3.9844 5.6199 5.9943 5.899 4.4445 -2.3061 -0.1296 -2.3663 2.3869 1.4766 -0.6688 0.0429 -0.506 0.2836 -1.771 0.2176 -0.8173 0.0076 -1.1214 1.2762 -0.9818 1.4159 0.4332 -2.649 1.0496 0.0886 1.7526 0.7916 1.6236 0.5137 -2.8684 2.8254 -1.8778 2.4079 -1.4637 -3.6039 -2.1592 -2.8728 1.1615 -0.5556 2.4004 0.6912 2.1709 1.4818 0.6377 -0.1136 -3.8646 -2.951 -2.2229 3.7093 2.0474 3.0978 1.0327 0.0915 -0.139 0.2192 -0.5744 0.3526 0.0105 0.2291 -0.0588 0.7774 -0.1016 0.3972 0.0415 -0.0746 0.1069 -0.1253 0.0562 -0.1149 1.1394 0.846 -1.3704 0.5249 -1.6916 -0.7439 -0.9336 -1.4357 1.5388 -0.2515 0.1127 0.7466 1.5665 1.8789 0.256 1.8394 -2.1207 1.2627 -2.6795 -0.9939 -0.5795 -1.8568 -1.1565 -1.32 -2.0464 -1.9326 1.4616 2.084 2.081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0024BD7B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.8536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 112 18333450936992355581 10835480 77 18339074990355303304 11089746 13 17989204858399747721 11315181 36 18060701710788359065 11796584 16 18333732420543475570 13073987 5 18334858367890052835 13533116 47 18272651195461569578 13726171 33 15142404349467278126 14856354 85 14346088507932938705 15064981 113 17202475590646442813 15183329 4 18412824664311183033 15361156 5 18187090588974249460 17093844 174 18187082892783238529 17844677 252 18263655115724092793 18222031 100 14764347149726567674 20281389 69 18114178636348531905 20511986 3 18130778010199772106 21033648 144 18261385638394879119 21033648 29 18340479088246966232 21236236 1 18261673766497769355 21279426 13 18335987493306693883 21859007 373 17822839880305295741 2215653 11 18412546479047579054 23081809 10 16226040136943512850 23198884 109 18271803506962850221 23559900 14 18410855477355601488 2838139 119 18341611465676777013 29717793 49 17989208109921911118 32027 91 18340212873474596362 3633792 109 18131072593448149858 4073 2 18187369877881548450 4144715 1 18116161149938553209 4938544 92 12252168642791065759 5104073 3 18260266373642927011 5385378 56 17823417098725435259 59755656 215 18188209776179978743 6009941 240 18186803599275361403 6328613 192 18260272974765314076 6698420 124 18339653235762815609 7226269 152 18410293589013878985 9995097 60 18408323297760792750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.06 21.03 2.85 1.2 4.69 0.82 -0.16 -7.67 -3.63 -1.59 0.62 0.73 0.03 3.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1122.421 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 12 10 4 2 11 7 8 6 3 9 14 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.08 10 -0.14 11 0.05 12 0.44 13 0.08 14 0.08 15 0.08 16 -0.15 17 -0.15 18 0.54 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.57 6 -0.49 7 -0.57 8 0.17 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 10 12 rings 6 11 20 21 22 23 24 rings 6 9 13 14 15 16 17 rings 27 0 0 0 0 0 0 0 1 3