6433573 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 8 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 18 18 19 19 20 21 9 16 17 22 35 22 6 17 32 14 20 21 9 10 14 11 12 23 13 24 13 25 26 27 17 18 19 22 28 29 20 30 21 31 33 34 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 6 -1 5 14 8 27 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 -3.1788 2.7715 -3.7338 -2.1 1.4401 0.3011 6.1057 -2.1149 -3.2634 -2.2232 -4.5204 -3.4802 -4.6288 -0.7929 3.8561 -3.8269 2.6467 4.9751 3.8217 6.0764 4.9747 -3.1059 -1.3479 -5.4239 -3.565 -5.6074 -0.7436 -4.8534 -3.82 5.018 2.972 1.3453 6.9935 5.0224 -3.2832 0.9271 -2.3257 4.0092 3.4132 -0.5069 -1.233 1.3118 -1.1632 -0.4037 -2.524 -1.005 -3.1252 -2.3657 -0.5555 -0.2821 1.8218 -1.1394 -0.6217 0.8257 0.2093 1.592 3.141 -3.143 -0.4286 -4.1848 -2.8344 0.5244 1.9861 1.4201 -1.4885 1.1105 0.4854 0.0035 2.4764 4.8802 -0.6487 0.4265 1.0998 -0.3709 -0.1018 -0.0055 -0.1546 -0.1453 -0.3677 0.1415 -0.3033 0.206 -0.0163 -0.2078 0.0326 0.2529 0.133 0.7554 -0.7805 0.6273 -0.84 0.2672 0.3195 -0.4824 0.4289 0.032 -0.438 -0.0905 1.2733 1.4046 -1.3887 -0.2901 1.1695 -1.4669 1.1278 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00622B2500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7246 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.817 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18123187081328976735 10595046 47 18334292123865416154 10670039 82 18336276699630596540 10937287 8 17908425749769359745 11405975 8 18264205825200718234 12107183 9 17903066747116966274 12390115 104 18200325303459537633 12596602 18 17386001814366035131 12788726 201 18335412496123125187 13073987 5 18409163321056451746 14251764 75 17696482780387698337 14565420 104 17694519044299327921 14790565 3 17908427953071946809 15348495 7 11025798738877124902 17844677 252 18409736153587345558 20286276 3 18267029366344237142 21033648 29 17560786750059874954 21033650 10 18265641860606155470 21065198 48 18260542321250083882 21304253 13 18270407226143573971 21315763 129 18411698820655438676 23557571 272 18272661146673856966 23559900 14 18192139615500027111 245318 6 16881618572581693412 283562 15 18409163299835173491 329604 57 18337673130457359488 397830 11 11603114928754707724 4214541 1 18334853922303326630 441001 317 18412260636215325840 445580 37 18337401512873607804 5104073 3 18188206507646602490 531348 171 18060416868098801222 6700243 42 17698478681057835310 7808743 9 18339641131648611425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.33 14.39 4.03 0.8 17.88 3.66 0.02 1.83 0.57 -7.29 0.83 0.27 0.25 -1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 882.606 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 35 42 44 23 27 33 43 5 41 12 39 25 40 13 28 36 30 11 20 37 34 4 15 31 24 16 7 17 14 32 8 22 19 3 26 18 29 21 10 2 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.3 15 0.09 16 0.34 17 0.54 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 0.16 22 0.66 23 0.15 24 0.15 25 0.15 26 0.15 27 0.06 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.5 4 -0.57 5 -0.37 6 -0.51 7 -0.62 8 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 3 4 22 anion 6 7 15 18 19 20 21 rings 6 8 9 10 11 12 13 rings 22 0 0 0 1 1 0 0 1 2