10512259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 14 5 14 6 14 7 14 8 14 10 14 1 2 3 4 4 4 5 6 6 7 7 8 8 9 11 11 11 5 10 9 5 6 9 7 8 12 10 13 10 14 11 15 16 17 1 1 2 2 1 1 1 2 1 2 1 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 0.8523 -3.8821 2.7495 0.6253 -0.0281 -0.1151 -1.4219 -1.5089 2.0794 -2.1623 2.8121 0.3786 -1.9334 -2.073 3.227 2.1325 3.6116 -2.4648 0.0818 -0.2549 0.2355 -0.9873 1.411 -1.0347 1.3637 0.3354 0.1408 1.1736 2.3716 -1.9876 2.2875 2.0624 1.4807 0.5739 -0.2532 -0.0294 0.9582 0.0578 -0.0952 0.1834 -0.1222 0.1562 0.0901 0.0034 -0.9491 0.3069 -0.2411 0.2562 -0.4675 -1.7487 -1.3924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A0678300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.3932 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334015003737318453 12423570 1 9044063320046789873 12932764 1 17489579035655470245 13380535 76 18409727361541429275 14325111 11 18410012143484442381 14993402 34 18335988661173697853 15310529 11 17240756315499441405 15775835 57 18114749342585602660 161256 15 18198066867504609687 16945 1 18342457045372687505 19026448 4 16081083788434539953 193761 8 17907861699913355185 20645476 183 17897174717511300766 20645477 70 18268706113877490263 21040471 1 18413388748061993906 21501502 16 18125727785921398313 23235685 24 18410290332858540469 23402539 116 18272365425586271476 23402655 69 18197762333961882157 23463225 33 18335415734137666386 23552423 10 18193281797232366983 241688 4 17544199276940408922 2748010 2 17979913036331573929 369184 2 16805318907373528009 5084963 1 18201726106837126688 528862 383 18263075539725850531 528886 8 18411980303620749283 53812653 8 18410300219694122180 7364860 26 18057884636927292438 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 224.25 4.67 1.91 0.77 1.96 1.02 -0.02 -1.02 -0.2 -0.58 -0.18 -0.38 -0.06 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.141 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 10 0.18 11 0.06 12 0.15 13 0.15 14 0.15 2 -0.18 3 -0.57 4 0.09 5 0.18 6 -0.15 7 -0.15 8 -0.15 9 0.42 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 2 1 3 acceptor 6 4 5 6 7 8 10 rings 11 0 0 0 0 0 0 6 1 2