6290032 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 8 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 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 11 3 4 8 6 15 7 16 10 11 17 18 9 19 9 20 12 21 22 23 24 25 13 14 26 14 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 3 8 2 21 12 26 14 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 4.7188 -2.335 -2.9581 -3.0666 4.4968 -4.3508 -4.4594 -0.8639 -5.1016 6.011 4.0026 -0.0365 2.5677 1.3751 -2.4153 -2.5811 4.149 4.06 -4.8517 -5.0441 -0.448 -6.186 6.3354 6.3862 6.4757 -0.3952 1.2887 -0.1961 1.0381 -1.3659 -1.1306 1.1043 -1.2996 -0.2673 -0.0645 -1.2113 0.2968 0.7547 0.4598 0.593 1.9703 -2.3357 -1.6584 -1.6137 2.0653 -2.2097 -1.2406 -0.0131 -2.2554 -0.6973 -0.7458 1.7368 -0.0272 0.0597 0.1479 -0.0654 0.043 0.1098 -0.1035 0.0978 -0.016 0.122 -0.0182 -0.1662 -0.0701 -0.1136 0.268 -0.1364 -0.8518 0.9241 0.1829 -0.2015 0.3532 -0.0445 0.1668 1.0132 -0.7536 -0.4515 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005FFA7000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 23.0397 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 10465860 250 17775566442198402833 10680689 15 17385442111708530589 10912923 1 18272657861055764288 11128504 68 16370735833263462806 11315181 36 18272654549419688281 11858739 19 18272933782855993606 12107183 9 17690562983580353472 13167823 11 18410572898699103898 13288520 33 18410293618888187175 14123238 8 18131071558134295069 14251731 8 18408885101147746310 15196674 1 18410575102128070530 17834072 33 18411138060787269668 17834072 8 18260261924072359111 17844677 252 18411144631918947136 18186145 218 15864073212609275676 19489759 90 17274822424433729825 200 152 18131631210011587001 20279233 1 17632587058371452861 20645477 70 18411420584137167678 21267235 1 18334301985247231075 220451 1 18411991273056965454 22485316 2 18411981386094952060 23218964 4 18335981982615408461 23402539 116 18202278100751261669 23536379 177 18410856547029292000 23559900 14 18341044215722744408 23590187 198 18407760330717218519 26918003 58 17989487411539616274 300161 21 18336540599179034060 3004659 81 18334296453513924558 42 15 18411983554974302356 4214541 1 18411138013305505865 42788 4 18410575089032016164 49783359 22 18201998845776744807 5104073 3 18342178890152437968 5374978 207 17704349970777649536 559249 180 18337105674946224515 573450 72 18411415098899187985 57483677 66 18409446986018038258 77779 3 18410575110522774344 9971528 1 17967252022762862236 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.24 14.16 1.42 0.62 10.92 0.2 0 3.12 -0.33 -0.05 0 -0.03 0.01 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 576.44 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.57 11 0.61 12 -0.09 13 -0.1 14 -0.06 15 0.15 16 0.15 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 26 0.15 3 -0.15 4 -0.15 5 0.06 6 -0.15 7 -0.15 8 -0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 1 10 hydrophobe 6 2 3 4 6 7 9 rings 14 0 0 0 1 1 0 0 1 2