377412 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 12 12 13 13 14 14 14 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 10 11 17 6 14 25 7 17 28 7 10 11 9 10 12 11 13 15 26 16 27 18 29 30 16 31 32 19 33 34 35 20 21 22 36 23 37 24 38 24 39 40 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 -2.9151 -0.7494 1.4772 -0.2247 0.9341 -0.9357 -0.4122 -3.2644 -2.7034 -2.4125 -1.248 -4.6511 -3.5251 0.6196 -5.4676 -4.9053 1.7982 1.3036 3.2293 4.195 3.5453 5.5384 4.8887 5.8852 -0.6973 -5.1146 -3.1102 1.2877 0.0214 1.4019 -6.5424 -5.5419 1.9248 0.5677 1.9437 3.9421 2.8015 6.3144 5.1594 6.931 -2.4836 2.3089 0.5064 -2.3956 0.1731 -1.2312 -0.0161 -0.1858 1.0656 -1.3852 1.2096 -0.3092 2.1965 -2.9011 0.8187 2.0698 0.4237 -4.1911 0.5787 0.2707 1.0252 0.416 1.1703 0.8656 -3.1144 -1.2737 3.1832 0.0076 -3.0895 -2.1877 0.7209 2.9474 -4.0328 -4.966 -4.5648 -0.0858 1.3067 0.1779 1.5283 0.9802 0.3956 -0.5426 1.849 0.114 -0.3874 0.009 -0.2253 0.0828 -0.1596 0.1787 -0.3262 0.2388 -0.2464 -0.9342 0.1523 -0.0896 0.6659 -0.5142 0.2966 1.2318 -0.9696 0.8852 -1.3162 -0.3886 0.6579 0.4288 -0.4347 -1.3247 -1.8333 -1.2062 0.274 -0.1567 0.3737 -0.2745 -1.3194 2.2258 -1.7075 1.6069 -2.3053 -0.658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005C24400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.3356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18131340900429982849 10411042 1 17760652860254697179 10906281 52 18188505600890344925 11273773 42 17242191247784924828 11963148 33 18336540633993525115 12107183 9 17464801390599567720 12236239 1 17676205792668098820 12390115 104 18199760158994573761 12596602 18 16950285130672100257 12616971 3 17095516310349687416 12788726 201 17610355100878422578 12895836 83 18337960111983258772 13140716 1 18194690500057114161 13540713 4 18118413843764695143 14341114 328 17603583032315330704 14790565 3 18337678619294136812 15042514 8 18193278731000809731 1601671 61 18408603660483703864 16752209 62 18268417096305211210 17980427 23 17894918451126722477 19784866 170 18409732846235271501 20028762 73 18057603377174032167 20554085 129 18058427864274430856 21033648 29 18059281175755973744 22182313 1 18269016261644730575 23175994 123 17275110569321019896 23366157 5 17972321719927154979 23402539 116 18341325673456080948 23559900 14 17981321192725705999 23598288 3 17899429859047178734 2748010 2 18191308166098561263 3004659 81 18337111173358795370 3298306 158 18273497866733846942 3411729 13 18263643974452703291 4093350 32 17202493199842829957 5104073 3 18192440667444101977 5265222 85 18268999868445002158 5385378 56 18270690757454902219 59755656 215 18340772529414130342 9981440 41 18408326583769964587 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 466.34 12 3.18 1.04 5.23 4.09 -0.14 -7.26 -0.37 -0.91 0.83 1.21 -0.12 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1023.062 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 1 4 7 3 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.47 11 0.47 12 -0.15 13 -0.15 14 0.37 15 -0.15 16 -0.15 17 0.54 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.4 26 0.15 27 0.15 28 0.37 3 -0.57 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 5 -0.54 6 0.11 7 0.12 8 0.09 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 19 20 21 22 23 24 rings 6 6 7 8 9 10 11 rings 6 8 9 12 13 15 16 rings 24 0 0 0 0 0 0 0 1 19