5281571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 11 13 13 14 15 15 16 8 21 10 22 11 23 12 24 14 7 8 10 9 13 11 12 17 14 12 15 18 16 16 19 20 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 2 1 1 1 1 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 1.0015 -1.4397 3.4846 3.6195 -3.4408 -0.1541 0.0096 1.1125 1.3201 -1.3297 2.3088 2.4005 -0.9314 -2.6439 -2.2623 -3.0551 1.3905 -0.6883 -2.6757 -4.0883 0.0908 -2.3692 4.2249 3.5158 -2.3623 -2.3401 -1.1729 1.3548 -0.7404 -0.3251 1.1591 -1.0785 1.6853 -0.9633 -0.4961 0.8872 2.0627 -0.2929 1.8172 0.8054 2.7222 3.1247 2.5956 0.7896 -2.5165 -2.5576 -0.5717 2.2855 0.7981 -0.2753 0.3397 -0.8026 -1.1927 0.0988 0.0678 0.3041 -0.3474 -0.1407 0.0863 -0.3593 0.395 -0.3708 0.876 0.523 -0.6637 0.3541 1.5132 0.8571 1.0981 -0.4614 0.147 -1.0657 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050972300000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.545 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410294752200494528 11132069 177 18199462182104087096 12202030 40 15575859195871664697 12491281 212 18339936960142099200 13140716 1 18408885174136083298 13221675 6 18338524023317887595 14144814 61 18410858762984555176 14617773 55 18272654540835008809 15279307 12 18410302397189462384 15442244 35 18339080363670185090 15536298 74 18342459223337811964 15775835 57 18340218418023602897 16945 1 18341050808381193609 18186145 218 18187369830794858246 21267235 1 18411146804950631979 21501502 16 18413392012221509488 21634736 98 18197497531071904540 22112679 90 18202276987995899233 22445834 79 18192997023694237097 2334 1 18121217838021283866 23388829 49 18266169539644557145 23402539 116 18201144486381334118 23419403 2 16398224701604322249 23463225 33 18265053535511143546 23552423 10 18336546019158502465 23559900 14 18196382631542236228 2748010 2 17619348053256598497 2897 32 18409450258635392233 3312278 4 18265617765174908429 353137 74 18410009957330231969 528886 8 18336826497692367976 53812653 8 18411991260019264625 57096353 35 18339926012312705460 63268167 104 18333729134724298817 7364860 26 18198626536503884814 90525 40 18202286900674930247 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.93 5.17 2.38 0.84 0.93 0.32 0.04 -0.29 0.67 -0.07 -0.24 -0.23 0 -1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 655.942 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 0.09 11 0.08 12 0.08 13 -0.15 14 0.54 15 -0.15 16 -0.14 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.45 22 0.45 23 0.45 24 0.45 3 -0.53 4 -0.53 5 -0.57 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 6 6 7 8 9 11 12 rings 7 6 7 10 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 164