6028554 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 33 8 8 8 8 7 6 6 6 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 12 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 21 22 19 22 10 11 15 32 10 11 12 7 8 9 10 13 11 14 15 16 19 23 24 17 25 18 26 17 18 27 28 29 20 21 30 22 31 33 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 26 27 28 29 30 31 32 33 4.1865 1.0168 1.0816 -4.8758 1.1288 -1.5484 -0.9203 -0.8837 -2.898 0.4874 0.5254 2.5387 -1.6106 -1.5385 -3.5756 -3.5395 -2.9352 -2.8634 3.386 3.5091 4.4737 4.8549 2.7488 2.7855 -1.1338 -1.0339 -4.5742 -3.4564 -3.3708 2.9863 4.8449 -5.1668 5.5528 -1.0344 -2.2293 2.4352 -1.1273 0.0994 0.117 -1.1127 1.3385 0.1256 -1.146 1.3543 0.088 -2.3175 2.552 -1.0896 1.3493 -2.3024 2.5537 0.0426 0.8883 0.2911 -0.8761 -0.7757 0.9884 -3.2766 3.5052 1.3879 -3.2462 3.4949 1.8199 0.6649 -2.053 -1.6619 -0.0197 1.0529 0.9287 -0.9118 0.9464 0.1185 0.36 0.2957 -0.3153 0.8138 0.7478 1.3216 0.1767 0.0492 -0.495 -0.5587 -0.2503 -0.3771 0.0867 -0.9658 -1.812 -1.1923 1.9625 1.8955 0.3602 0.1823 -0.8923 -0.388 -0.5686 -1.1264 -2.7553 -0.976 -1.4422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005BFD0A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18334569127195583428 10693767 8 17914032438890656631 10730089 88 18129675105600463278 10756046 5 18265336101510313334 10759866 29 17968653805066051107 10967382 1 17615953844335626897 11458722 379 18410011022434557687 11640471 11 17603880978718208484 12035759 4 18113617897654200924 12173636 292 18265321820733264509 12236239 1 17821721711856102154 12363563 72 16988568961905097876 12553582 1 18409721889953151731 12670546 177 18410300228716489428 12954195 1 18200318714747492957 13140716 1 18120639486763363723 14790565 3 17909838634901067505 15475509 8 18130521751461301077 16752209 62 18409441479643059699 16945 1 18337935858028255089 1813 80 14476696221225992568 18915476 22 16987703762128524048 19591789 44 18410011082943927691 19862831 5 18336268955450944788 20871999 31 18410864273812633364 21634736 98 18264487454500514524 221357 26 18341893021645793847 22182313 1 18195508506169018441 22907989 373 17826831236499966406 2334 1 17832411369690498897 23366157 5 17680984098483408371 23402539 116 18409729530942531884 23557571 272 18201726128333094894 23559900 14 18343581816441713624 25147074 1 18117548540302367947 2748010 2 17977370956847568195 474 4 17167869647113658574 5283173 99 18411700985435585072 9709674 26 18270955872806243112 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 424.29 8.64 2.73 1.2 5.76 0.43 -0.13 -1.52 -4.6 -2.42 0.23 1.15 0.01 -0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 967.617 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 220.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 6 10 5 7 3 11 4 9 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.28 10 0.54 11 0.54 12 0.48 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.04 2 -0.57 20 -0.15 21 -0.15 22 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 33 0.15 4 -0.53 5 -0.42 7 0.09 8 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 19 20 21 22 rings 6 5 6 7 8 10 11 rings 6 6 7 9 13 15 17 rings 6 6 8 9 14 16 18 rings 22 0 0 0 0 0 0 0 1 5