5351619 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 16 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 2 -1 4 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 15 13 13 7 9 10 11 12 15 28 14 15 30 8 13 16 12 17 18 19 20 21 22 23 24 25 26 27 14 29 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 7 4 8 13 16 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 4.5859 -1.0657 -0.7539 -2.6132 1.9782 3.1923 -1.1899 -0.2515 -2.7775 -3.5911 -2.8945 1.1826 -0.9857 1.915 3.269 -1.0676 -0.4422 -0.3059 -2.3159 -3.8502 -2.3628 -3.508 -4.6046 -3.3598 -3.0805 -2.1261 -3.8336 1.6702 1.6294 3.9398 1.0395 1.9284 1.963 -0.4804 0.2064 -1.0111 -0.1155 -0.9257 -1.9931 0.1583 0.0287 -0.7859 1.4105 -1.5137 0.0905 -0.4582 -2.0013 -0.6394 -2.387 -2.2147 -2.4399 1.247 -0.1424 -0.1999 1.1047 -0.2619 -0.4399 0.8959 -2.3638 -1.3836 -0.4521 -0.8386 1.4236 -0.0606 -0.6974 0.7344 0.3361 -0.5628 -0.0264 0.9151 -1.467 -0.1667 0.3129 0.6916 -0.142 1.3739 -0.521 -1.6169 0.884 -0.0111 -0.9344 0.8618 0.6314 1.9227 -1.456 -2.1807 -1.787 -1.372 1.2883 1.3066 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051A8C300000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 62.7968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.717 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18343019999415373898 12382932 28 18271534130329094987 12592029 89 9655310262358380645 12932764 1 17967254165376536102 13214271 11 18131638906440150207 13581323 91 11025798703963348486 13764800 53 17559680533740320833 14614273 12 18267584607036200661 14787075 74 18047475813871247410 14993402 34 17846207899788207847 15375462 189 18335708281703811075 15775835 57 18411143528264852216 16945 1 18408317766011694711 18186145 218 18334579044686429062 200 152 18336533963117016846 20279233 1 13839989902447209984 20449540 30 18408041809904760460 20525323 117 18272368612161665933 20871999 31 18262224625717339023 21524375 3 17051897330844890337 22802520 49 16628572280576213820 22959321 105 18113612417239150886 23402539 116 18131069359659497078 23557571 272 18129114475045686102 23559900 14 18265317444499368922 25610 137 18335423486411100338 2748010 2 17982157126304488018 3312278 4 18408604789996669331 353137 74 18334854995918218826 537710 114 18410859896929806805 57426455 19 18334867163766452714 57812782 119 16081088190343495199 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.86 7.02 1.84 1.1 4.77 0.23 -0.03 0.16 -0.4 -0.38 0.27 -0.53 0.25 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 566.258 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 5 4 3 7 8 1 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.38 10 0.5 11 0.5 12 -0.03 13 0.91 14 -0.04 15 0.5 2 -0.9 28 0.37 29 0.15 3 -0.9 30 0.37 4 -1.01 5 -0.54 6 -0.54 7 0.4 8 0.14 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 3 2 3 13 anion 5 5 6 12 14 15 rings 15 1 1 0 0 0 0 0 1 3