767276 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 31 32 8 8 8 8 7 7 6 6 6 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 16 16 17 18 20 20 20 16 20 13 14 19 13 19 28 14 19 29 9 11 12 10 13 14 15 21 15 22 17 23 18 24 25 17 18 26 27 30 31 32 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 9 7 21 15 25 10 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 25 26 27 28 29 30 31 32 6.127 -3.923 -1.5068 -6.111 -5.0002 -3.8091 2.3506 -2.596 1.0043 -1.4405 2.5059 3.4358 -3.8727 -2.5535 -0.1456 4.883 3.7806 4.7106 -5.0487 7.2096 0.9767 -1.4405 1.6879 3.3161 0.017 3.9104 5.5225 -5.8964 -3.8269 7.105 7.3388 8.1228 -1.0537 2.4776 -1.6311 -1.5657 0.4463 -1.5793 0.6221 0.4927 1.2198 1.1693 -0.7148 1.4085 1.2531 -0.9903 0.5295 -0.5018 -1.2806 0.8428 -0.9436 -0.2008 2.304 2.2545 -1.3559 2.457 -0.5102 -2.3266 1.5044 0.9255 -2.5937 0.1601 0.6179 -0.8038 -0.0252 -0.1166 0.0893 0.1507 0.0154 0.1168 -0.0922 -0.0209 -0.1161 -0.0776 -0.4214 0.2593 -0.0472 0.0653 -0.0587 -0.0464 -0.3983 0.2824 0.0978 0.3437 -0.2099 -0.1475 -0.7339 0.5192 0.1118 -0.6625 0.5648 0.0006 0.1767 1.3725 -0.3723 0.3078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BB52C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1771 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272077341319433328 11315181 36 18408042913748298137 11524674 6 16917068879959582767 12107183 9 17685484356356456897 12236239 1 17821730541575788780 12516196 113 18131069342464076376 12616971 3 16630238195037226204 13167823 11 18409728465009933448 13288520 33 18409449193995108381 13402501 40 18412546505160221974 13685833 64 18410014351044852682 13862211 1 18339924935193954455 14251764 18 18342178885825782305 14341114 176 18343023315578701160 15042514 8 18192997234965961523 15196674 1 18410856551060417534 17844677 252 18411706495145539248 1813 80 17240202136032795524 19489759 90 18113617880917352169 200 152 18060418010543750880 20645477 70 18272092673688119406 21236236 1 18412545393143357445 21267235 1 18409173224538775659 21279426 13 18267306417693887782 21315763 129 18410292506244302772 21623969 137 17846782901530761454 22224240 67 17060050467842966878 23402539 116 18408881815324035964 23559900 14 18341886407227814312 239999 70 18272375261520263198 26918003 58 18272931605323450536 3004659 81 18260266356858520376 335352 9 18409446982509171821 3545911 37 18342458132089103624 4073 2 18113904909561220162 4214541 1 18410856538392235157 4325135 7 18187650237110760924 465052 167 18272371954374281294 5104073 3 18341892978585494672 542803 24 17240770570981141652 559249 180 18335136462568777819 59682541 35 18272077328545138962 67856867 119 18262522610437819076 77779 3 18411139138539477684 9709674 26 18264492952016286475 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 378.15 16.27 1.85 0.63 7.94 0.22 -0.01 -4.21 1.32 -1.7 -0.01 0.17 0 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 809.893 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 207.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.62 14 0.62 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.69 2 -0.57 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.37 3 -0.57 4 -0.57 5 -0.49 6 -0.49 7 0.03 8 0.03 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 8 anion 6 5 6 8 13 14 19 rings 6 7 11 12 16 17 18 rings 20 0 0 0 1 1 0 0 1 5