10364 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 11 11 11 9 25 3 4 5 12 6 7 13 14 15 16 17 18 9 19 10 20 9 10 11 21 22 23 24 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 -1.901 2.383 0.8919 2.9626 2.9626 0.177 0.212 -1.8975 -1.2178 -1.1827 -3.39 2.7523 2.7122 4.0545 2.5767 2.5767 4.0545 2.7121 0.6923 0.7534 -1.6969 -3.7889 -3.79 -3.7662 -2.8588 2.0331 -0.3022 -0.3232 0.3674 0.3674 0.8746 -1.5413 -0.3639 0.8543 -1.5616 -0.4045 -1.3369 1.4325 0.2809 -0.1111 -0.1111 0.2808 1.4326 1.8317 -2.4836 -2.519 0.0833 0.0842 -1.4336 1.8813 0 0.0001 0.0001 1.2605 -1.2604 0 0 -0.0004 -0.0002 -0.0002 0.0005 0.0001 1.3106 1.2732 2.1675 -2.1675 -1.2732 -1.3106 0.0002 0 -0.0001 0.8961 -0.8941 0.0002 -0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000287C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.0553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339918311436135547 11206711 2 18410853248605321557 12032990 46 18339651156297556131 12716758 59 18342460305221268582 12897270 3 18411984667186300215 12932764 1 17917992767523798414 13380535 21 18126018061286078929 13538477 17 17968376865822770122 14325111 11 18338798918547177408 14993402 34 18041286538184915174 15310529 11 16588018047783305631 16945 1 18410856589804949831 17846911 113 18341038688115203849 193761 8 17906171746388992423 20645464 45 17917702526692793098 20645476 183 17604438516881428998 20871998 184 18129382764251388311 21028194 46 18342175523093320810 21040471 1 18338516326878969798 21501502 16 18194967340110270235 23235685 24 18409166619037317031 23402539 116 18270100396803731591 23402655 69 18196072375978827021 23552423 10 18116999883773559226 23559900 14 18057891252231898462 2748010 2 18194404385903995415 3248919 1 17894631443957859738 369184 2 18131343120416144394 5084963 1 18272942604449612018 53812653 8 18334022699981005460 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 220.51 4.78 1.54 0.9 0.59 0.16 0 0.39 0 -0.83 0 0.88 0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 450.753 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.53 10 -0.15 11 0.14 19 0.15 2 0.14 20 0.15 21 0.15 25 0.45 3 -0.14 6 -0.15 7 -0.15 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 donor 3 2 4 5 hydrophobe 6 3 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 9