2816 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 17 17 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 15 15 16 17 17 18 18 19 20 21 21 22 22 23 16 19 7 10 14 7 8 11 13 14 31 9 12 10 24 25 13 15 26 27 14 28 29 16 17 18 19 30 21 22 32 20 33 20 34 23 35 23 36 37 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 7 3 5 9 12 3 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 0.3492 4.6773 -0.0884 -1.6718 -0.7864 0.1683 -0.2743 -0.4257 1.0689 -0.6081 -0.369 -1.3228 1.1756 -0.7102 2.1869 -1.1037 -2.5038 2.3116 3.3375 3.392 -2.0728 -3.4729 -3.2574 -1.063 0.6235 -0.057 -1.6636 0.6975 -0.9162 2.1749 0.1314 -2.7476 2.3804 4.273 -1.9203 -4.3991 -4.0128 -2.838 -1.5659 -0.5971 3.0022 1.4843 1.6511 0.1502 1.6273 0.1946 0.2162 2.6371 -0.6946 0.82 2.4311 -0.5246 -2.0393 -0.0736 0.6214 -0.6679 -0.1127 -2.7686 -0.8029 -2.1504 2.3376 1.9279 0.0148 -0.0383 2.872 3.5255 -0.9854 1.7367 0.9577 1.0728 -0.2327 -3.8196 -0.3245 -2.7187 0.3253 0.4161 2.1298 -1.4665 1.2837 -1.6753 0.8933 2.6912 0.1231 3.1848 0.5077 0.1318 -1.1412 -0.95 0.5923 -0.1542 -0.2659 -1.9395 -0.1862 -1.4588 -0.8431 -0.9548 -1.2436 3.2255 2.8057 4.1073 3.3346 0.613 0.8474 1.5779 -2.6878 -0.0404 -2.9268 -2.0838 -1.0754 -1.2596 -1.7783 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B0000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.677 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18263350413501149855 10863032 1 18126560347772122133 11578080 2 18271235105699749520 12035759 4 17533194398207201629 12326174 3 15046968037008174393 12422481 6 17832168042587126225 12654903 92 18263919020084690695 12788726 201 18337402568945114700 13134695 92 16915928763916237299 13681431 1 17201084952437402177 13911987 19 16740058670939970964 14181834 199 17413301726068982887 14817 1 13077005016415447745 14863182 85 16327630883976848855 15881359 60 17900288340909249016 1601671 61 18337667517557550533 16752209 62 18262508196062784886 16945 1 18337659841543501123 17980427 23 14907906041270782979 20600515 1 17988082312920443994 20602899 9 17840018551040010206 20626108 58 18126551551711346478 20691752 17 18191565640344594523 22112679 90 17625586527714055648 23419403 2 17487304218679685488 23559900 14 18201992249313490266 238 59 16961834640979963174 25 1 15791718698734030494 298252 57 17827353285116226973 3027735 51 18268709411669029958 35225 105 17054759544242428274 404807 78 18128836187926597145 4340502 62 17270335180163700881 513532 50 17551180377424560215 5845 1 12832627394406074370 59755656 520 17484819125285856160 81228 2 17201669733641218747 9981440 41 16814615527411068012 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.37 5.09 3.17 2.35 3.87 0.19 1.45 -3.82 -1.89 -1.84 -0.46 -0.09 1.33 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.689 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 7 9 5 8 6 12 11 2 14 13 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.18 10 0.28 11 0.33 12 -0.14 13 0.12 14 0.57 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.56 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.81 6 -0.55 7 0.84 8 0.27 9 -0.14 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 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 3 5 7 8 10 rings 6 12 16 17 21 22 23 rings 6 9 13 15 18 19 20 rings 7 5 6 7 9 11 13 14 rings 23 1 0 1 0 0 0 0 1 2