4206949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 3 3 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 11 3 4 5 8 7 15 8 9 10 11 13 12 16 12 17 14 18 15 19 20 1 1 2 2 1 1 2 2 1 1 2 1 2 1 1 1 2 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 3.4429 -2.8732 -2.5447 -2.7041 -3.3551 -0.2106 0.1367 -0.8457 1.4852 -0.5214 1.8117 0.8088 2.4747 2.1198 0.7749 -1.286 1.0452 3.5336 2.8714 0.4376 -1.9524 0.6461 -0.1444 0.9446 -1.3433 1.7076 0.407 -0.5788 -0.002 -1.9374 -1.3685 -2.333 0.99 2.3309 2.6336 -2.7082 -3.3937 0.753 3.1111 3.6646 -0.1117 -1.6847 0.1724 1.1131 0.2252 0.0909 0.0609 0.0938 -0.0039 0.064 -0.0338 0.0002 -0.0371 -0.0063 0.0571 0.0884 -0.0224 -0.0871 -0.0314 0.0834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040316500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.2164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.254 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18194682794142168380 10967382 1 18267025148806638882 11206711 2 18048881797216889806 11471102 20 18410290303015198637 11680986 33 18265622159190625322 12423570 1 15304184625802906046 12553582 1 18122347878350803690 12654215 9 18262223435367488412 13140716 1 18411141290254517074 13294875 104 16810910882258465381 13380535 76 18049721012183048714 14614273 12 17831849523316864687 14617773 55 17845945030235459001 15219456 202 18260822709520479725 15442244 35 18341057341105507299 16945 1 18193837042009242946 193761 8 18122909999581187154 20645477 70 18410567423101280311 21029758 11 18268702827852637254 21130352 189 18337668624931079950 21501502 16 18411707612000046891 21524375 3 18048032162438699338 21639500 275 18339910623682124045 221490 88 18336551624323653419 2334 1 18410856607042925762 23388829 49 18196932176021056736 23402539 116 18126277546189022534 23419403 2 15586467181088423778 23463225 33 18410578370608641474 23526114 1 18410292514511912437 238 59 17976502248156618421 25 1 18337670935444195796 2748010 2 18410013273108340022 3071541 12 18339932605472541704 3071541 158 18260829267824751614 63268167 104 18411697707705151017 7364860 26 18341898545100317410 81228 2 17619624687947351162 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.56 4.82 2.92 0.89 1.55 0.69 0.23 -1.12 0.45 -1.84 -0.08 0.77 0.15 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 623.116 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.16 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.19 20 0.15 3 1.49 4 -0.65 5 -0.65 6 -0.62 7 0.31 8 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 6 acceptor 6 6 7 9 13 14 15 rings 6 7 8 9 10 11 12 rings 15 0 0 0 0 0 0 0 1 1