16745395 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 8 8 8 8 8 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 12 13 15 15 15 16 16 16 11 16 10 24 13 14 28 14 7 8 9 10 13 14 17 18 11 19 12 12 20 15 21 22 23 25 26 27 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 3.1989 1.2166 -1.6574 -3.5743 -1.9808 -0.2679 -0.1557 -1.5824 0.8595 1.084 2.0992 2.2114 -1.3315 -2.366 -2.1884 4.4349 -1.4157 -2.2065 0.7811 3.1468 -2.2245 -1.7612 -3.1943 0.3661 5.2009 4.4038 4.7373 -4.0827 -1.5722 2.7083 2.3662 -2.1105 -1.6515 -0.4738 0.8718 -1.0638 -1.2949 1.3964 -0.7704 0.5753 1.7353 -1.6252 1.8806 -0.9715 -1.8843 -0.3306 -2.3457 1.0407 2.934 1.3063 1.5076 3.17 -1.7526 -0.6118 -0.1883 -2.4744 -0.125 0.5381 -1.2097 -0.1394 1.4111 -0.5225 -0.1726 -0.9184 -0.5069 0.1929 -0.1411 0.2089 -0.1872 0.2504 1.0629 0.2586 -1.6281 -1.4405 -0.7756 0.5019 1.3523 1.8896 0.8552 0.4649 0.2152 1.2927 -0.4449 0.6166 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF83B300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.3909 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.581 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11086676 242 18269014109501527411 11471102 22 18121787385034000475 11578080 2 16843006932480292947 11680611 10 18114726158283261920 11680986 33 18270102604475359472 12138202 78 18266173027147458445 12138202 97 18045780091772984430 12382932 28 18198905808114757114 12423570 1 10706637377694883156 13140716 1 18342170017351468560 13380535 76 18053655876573006158 13538477 17 18045776798240222730 14790565 3 17617386520508706061 161256 15 18268430316119427532 16945 1 18053100614837761356 193761 8 18412822520975088524 20588541 1 17983577407918102796 20871998 184 18130503042145988054 21339142 51 18266736888166884908 21501502 16 18410303522603042060 2334 1 18341325665346083572 23526113 38 17901634349917171335 23557571 272 18202013101464225518 23559900 14 18054221039373951750 2748010 2 18271794714674353836 5104073 3 18269824351710396426 54173680 148 18268148656585749550 81228 2 18335150760615223963 8809292 202 18335419049868262527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.93 5.25 2.84 0.96 3.96 0.97 0.06 -2.89 0.75 -1.77 0.17 -0.55 0.06 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 627.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 24 18 16 26 25 15 12 11 1 20 21 13 6 27 23 19 2 9 17 3 22 10 7 8 14 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.08 11 0.08 12 -0.15 13 0.42 14 0.66 15 0.06 16 0.28 19 0.15 2 -0.53 20 0.15 24 0.45 28 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.14 7 0.09 8 0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 14 anion 6 6 7 9 10 11 12 rings 16 0 0 0 0 0 0 0 1 31