5310447 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 16 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 12 13 14 16 16 17 17 17 18 18 19 19 21 9 15 11 16 12 16 17 19 18 21 20 10 15 15 20 30 10 13 14 12 13 14 22 23 24 25 18 26 27 28 29 20 21 31 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -0.5957 -5.772 -5.4049 4.1435 6.2227 2.2794 -0.533 1.5872 -2.1098 -1.872 -4.4468 -4.2385 -3.4078 -2.9704 0.2189 -6.3722 5.4995 6.4634 3.9096 2.5198 4.8793 -3.5805 -2.8209 -7.0052 -7.0014 5.6954 5.5988 7.498 6.3585 1.9591 4.7352 -1.8258 -0.9489 1.4297 -1.1339 0.8638 1.8772 0.7523 -0.3851 -0.9975 0.3869 -0.6296 0.7259 -1.5423 1.2791 -0.323 0.3614 -1.432 -0.506 0.2243 0.6762 1.1474 -2.6121 2.3531 0.4433 0.4742 -2.4752 -1.3321 -0.7436 -0.6047 -1.3321 2.2174 -0.0334 -0.023 0.0191 0.0028 -0.0171 0.0371 0.0124 -0.0049 -0.0203 0.0044 -0.0162 0.0078 -0.0313 0.0191 -0.006 -0.0015 0.3612 -0.3665 0.0111 0.0157 0.0294 -0.0504 0.0383 0.8895 -0.8919 0.0944 1.4492 -0.1 -1.454 -0.0211 0.0876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005107EF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.8647 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.982 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906452479059891887 11315181 36 17988928889734465697 11524674 6 16845572028314640063 12107183 9 17688869735784309250 12166972 35 18411420639186259176 12236239 1 18187364328667419250 12403259 415 18337098021251472445 12516196 113 18059853970059182608 13288520 33 18412826902474232965 13533116 47 17775004545039729718 14251764 18 18410575101848235854 14341114 176 18409171017031080544 14933364 13 18409731763708522476 15042514 8 18265336303890968259 15183329 4 18411702062981298378 15196674 1 18410855485913796336 17844677 252 18410862061736131968 1813 80 16805324375368004478 19489759 90 15410899548166784667 200 152 17988924478776587675 20281389 69 18334856112631243337 20645477 70 18341333302130602630 21236236 1 18342740672402800945 21267235 1 18408890667942436971 21279426 13 18267022756378006062 220451 1 16732982033419539482 22224240 67 14273739581277558176 23035841 295 18333731312230409659 23402539 116 18272928340974005141 23536379 177 18410292501785298674 23559900 14 18342733069793488680 29717793 49 17988931063668243484 300161 21 18272085024525262866 3004659 81 18335703828418492362 335352 9 18411136944343764373 34797466 226 17418099849575266276 350125 39 18410292497327184109 351380 180 18411136956584990177 3545911 37 18411138034616500228 4073 2 17968663834468951666 4214541 1 18410855473013076673 42788 4 18410855464423129092 4463277 17 18409448089845634860 5104073 3 18410572911805331914 542803 24 17385444332006019604 559249 180 18410853244041497347 59755656 215 18411985724028232822 59755656 520 17749104513339009947 6138700 20 18410013191577970314 67856867 119 18337111297106147924 9965369 4 18411417271947034906 9996256 80 18411980286715634871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.71 16.94 1.68 0.6 7.53 0.14 0 -0.81 0.22 0 -0.03 0.07 0.03 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 871.452 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 8 5 10 7 4 3 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 0.23 11 0.08 12 0.08 13 -0.15 14 -0.15 15 0.44 16 0.56 17 0.28 18 0.28 19 0.09 2 -0.36 20 0.62 21 -0.07 22 0.15 23 0.15 3 -0.36 30 0.37 31 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 0.04 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 7 9 10 15 rings 5 2 3 11 12 16 rings 6 4 5 17 18 19 21 rings 6 9 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 3