8554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 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 4 5 5 5 6 6 7 7 8 8 9 9 10 13 13 13 14 14 14 11 13 12 14 11 12 6 7 11 8 12 9 15 10 16 10 17 18 19 20 21 22 23 24 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 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 2.1516 -2.2187 2.1521 -0.3606 0.5529 -0.7628 0.8135 -1.8181 -0.2418 -1.5576 1.6766 -1.0672 3.2576 -2.5777 1.8345 -2.8542 -0.0392 -2.3792 4.1186 2.9742 3.5256 -1.7966 -2.7472 -3.5061 -0.6114 -1.4775 -0.4593 -1.8922 0.7763 0.3133 2.1405 1.2146 3.0418 2.5787 -0.14 -1.1055 -1.5185 -2.8608 2.5135 0.8861 4.1041 3.2812 -1.0296 -2.4169 -1.8066 -3.4838 -3.1396 -3.0079 0.9395 0.4119 -1.3481 -0.8655 -0.1132 -0.1019 0.0162 0.0385 0.1567 0.1677 -0.2582 -0.2348 0.8697 0.3215 0.0088 0.0386 0.2567 0.2741 0.4043 0.3133 1.8897 0.7672 -0.7228 0.8797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000216A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.225 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17114096664746177604 10980938 120 17548142585552606923 11680986 33 18267568264606816841 12423570 1 13946131716627444700 13538477 17 18188497865347848150 14817 1 13668177904334362326 15279308 132 17621321230400354438 15502708 68 17258777551865695609 161256 15 17979929520226360021 16945 1 18266748973714323341 19021347 4 17906449922587999499 193761 8 18339079418577446029 20510252 161 17911511004818296824 20645476 183 17826818952661345852 20645477 70 17621323867700737223 20871998 184 18272081661107077206 20871998 22 18197509621267705390 21650355 55 18264750117747010570 2334 1 18268151053198521765 23402539 116 18054203480645215165 23559900 14 17840591389005984790 257057 1 18266164192473778483 2748010 2 18341611576718237901 3071541 236 18192143794007249515 43471831 8 17471851403253311051 528862 383 17620194673221077719 54173680 148 18337952294525452090 58807428 26 17473819528945659227 7364860 26 17550965014430971559 81228 2 18341892944288825233 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 3.64 3.57 0.87 0.82 4.43 0.09 -2.73 -0.76 0.31 -0.41 0.48 -0.14 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 552.853 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 2 8 7 3 4 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 10 -0.15 11 0.63 12 0.63 13 0.28 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.43 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 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 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 1