66535 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 15 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 3 6 7 9 15 16 13 14 28 17 30 32 33 19 16 18 19 19 21 21 34 35 14 15 22 16 23 17 24 25 26 27 20 29 21 31 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 3 14 15 22 1 1 14 4 16 13 23 2 1 15 2 13 17 24 1 1 16 2 10 14 25 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 3.2778 -0.0586 2.8548 1.596 1.0303 4.8753 2.6915 -2.4771 2.8321 -1.5823 -3.6645 -4.8754 1.4801 0.7804 1.2422 -0.4236 1.2727 -1.7262 -2.5752 -2.7653 -3.7851 1.0042 0.496 1.9636 -0.6735 0.5187 2.2573 2.4007 -0.9765 1.0757 -2.8843 5.3759 2.735 -4.9977 -5.596 1.434 -1.7913 -0.0775 0.581 -4.1029 1.3413 1.6011 1.3134 2.4834 -0.0872 1.0898 0.8577 -0.3739 0.4397 -1.7975 -0.4337 -2.8192 -0.6416 0.8017 -0.3765 0.558 -0.2073 1.4435 -2.0873 -0.3908 -2.6404 -2.8287 1.0601 -1.3149 -4.7412 -0.805 2.1638 2.481 0.4609 1.4903 0.6053 -0.98 0.2286 -2.1244 0.2077 0.8394 2.1031 -2.1136 -0.3706 -0.5125 -0.1921 1.7797 0.1072 -0.9633 -0.3674 -1.2912 0.7558 0.75 -0.9968 1.5393 0.9959 1.0795 -0.6336 -1.1421 -2.3571 1.5238 1.2347 -1.8669 1.1215 0.9399 2.5255 1.0263 2.5343 2.7055 1.4491 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000103E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.4883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.138 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18129956576023932105 10498660 4 15195284205700544737 11640471 11 17703495632514228887 12251169 10 16950563311023519301 12633257 1 17822297924146813809 12839892 36 18187931754235830395 12892183 10 16805312314841711632 13134695 92 17907006283940626919 14022347 108 15721116824380068017 14178342 30 18189352302137293939 15309172 13 18335413621124507068 15342168 16 18201165433354035481 15534591 1 17489306450823160687 16945 1 18194951964000912670 1813 80 11314582048632940954 18186145 218 18272090513308890028 18219364 16 18337662100717846173 19049666 15 17753044999608386245 19765921 60 17917991698087452443 204376 136 18411134779247580692 20723712 36 18260555562560443540 21120745 212 17038119866206871260 21524375 3 18201150070060455878 21731228 192 18335419127309698722 231179 274 17989211438469071280 232386 152 15285362803527632969 23419403 2 17899406493944904254 23526113 38 17610605428445944711 23557571 272 13325695554679054399 23559900 14 17459759107610287247 25 1 18060137669738989336 2748010 2 17533213064367477407 283562 15 17766540718956078966 2838139 119 16199007600552319656 298252 57 16702305693369517478 31174 14 18192723249973955891 427121 178 18341628034821763706 4340502 62 18270977807900510971 474 4 17918275384777433929 495365 180 18191579766623698551 6049 1 17751650844787183431 633830 44 18060140955267904876 7615 1 17344603982294638741 81228 2 17762053646267612654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.12 7.24 2.79 1.79 2.37 3.05 -0.14 -5.25 3.74 -2.64 0.32 0.68 -0.67 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 770.806 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 9 7 6 4 3 2 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.47 11 -0.66 12 -0.85 13 0.28 14 0.28 15 0.28 16 0.58 17 0.28 18 -0.04 19 0.84 2 -0.56 20 -0.14 21 0.49 28 0.4 29 0.15 3 -0.55 30 0.4 31 0.15 32 0.5 33 0.5 34 0.4 35 0.4 4 -0.68 5 -0.68 6 -0.77 7 -0.77 8 -0.57 9 -0.7 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 14 1 11 donor 1 12 donor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 9 anion 5 2 13 14 15 16 rings 6 10 11 18 19 20 21 rings 21 4 4 0 0 0 0 0 1 3