9834591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 2 3 10 13 14 23 14 15 24 15 12 21 22 10 11 12 16 11 17 14 18 13 15 19 20 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 12 16 1 1 10 1 11 9 17 2 1 11 9 14 10 18 2 1 12 8 13 9 15 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 -0.3932 0.3593 -1.283 3.6821 3.1247 -3.3591 -2.0428 -1.0856 0.2853 0.7849 1.5422 -1.0421 -1.2447 2.8424 -2.1706 0.4054 1.1627 1.5055 -2.2829 -0.7468 -0.3655 -0.8781 4.5468 -4.1088 1.8806 2.8218 2.2946 0.2772 -1.8678 -0.9413 -1.1323 -1.7368 -0.6558 0.7081 -0.0888 -0.6559 0.714 -0.6809 -0.9367 -1.4807 0.8586 0.2108 1.036 0.7724 -1.5975 -2.6284 -0.0953 -1.1207 0.0745 0.8755 -0.9895 -0.5071 0.0264 0.1747 -1.6764 1.4565 -0.2474 -0.6533 0.3671 0.4779 1.142 -0.0441 -0.477 -0.941 -1.653 1.4079 1.2535 2.1166 2.1641 1.0076 -0.7826 -0.4319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096105F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.0646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.951 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17404017514403705013 10702982 57 17757261587756102981 12138202 97 18052251800192551412 12423570 1 10849579399790663977 13024252 1 17749962058939887521 14713566 1 17907282270138751288 14817 1 12284837949948794733 15490181 8 17334213429402197421 16945 1 18197482129282088509 18175812 5 12895078448046720479 19837323 101 14418127435241274491 19868273 325 18343306954939217624 20525323 117 18409453553249731240 20653085 51 15719392806562882015 20871998 184 18129388111305823412 21296965 67 18411416224159591783 21501502 16 18338522915780840482 21524375 3 17617101300309418200 22112679 90 17986981671790141673 22344851 262 17846790602312125191 23388829 49 18129382755724458140 23419403 2 17181306834498854764 23526113 38 17604143851864681482 23557571 272 18201730522538442828 23559900 14 18267292154713723698 23598291 2 17843404243990309191 2748010 2 18270666624049561344 7364860 26 17910395318142768921 81228 2 18336552612086640200 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 272.35 4.25 2.33 1.14 2.73 1.51 -0.03 -2.24 -0.61 -0.37 0.21 -0.6 -0.09 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 565.86 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.17 10 -0.08 11 -0.1 12 0.43 13 0.11 14 0.72 15 0.66 16 0.1 17 0.1 18 0.1 2 -0.65 21 0.36 22 0.36 23 0.5 24 0.5 3 -0.65 4 -0.65 5 -0.57 6 -0.65 7 -0.57 8 -0.99 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 3 4 5 14 anion 3 6 7 15 anion 6 1 9 10 11 12 13 rings 15 4 4 0 0 0 0 0 1 1