5281404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 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 3 3 3 4 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 4 6 15 7 13 4 5 8 7 6 9 10 14 13 16 11 17 12 18 12 19 21 20 22 23 24 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 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 18 19 20 21 22 23 24 0.0038 3.1811 0.4077 1.0094 -1.0083 -1.2288 2.3891 1.233 -2.1252 -2.5109 -3.4136 -3.6011 2.6016 3.0622 0.148 0.8329 -1.9951 -2.658 -4.2761 3.2979 -4.6101 4.1514 2.7759 2.7788 1.4552 -0.4182 -0.7385 0.5195 -0.5327 0.8453 0.6786 -1.8738 -1.3945 1.4066 -0.8479 0.5322 -1.6399 2.008 2.4556 -2.8812 -2.473 2.4814 -1.509 -2.4732 0.9367 1.8987 2.5782 2.5761 -0.0005 0.0008 -0.0005 -0.0008 -0.0005 0 -0.0003 0.0001 -0.0008 0.0007 0 0.0009 0.0008 0 -0.0004 0.0004 -0.0013 0.0012 0 0.0016 0.0016 -0.002 -0.8893 0.8915 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050967C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.2369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.632 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409163290443184221 10967382 1 18338797939120528133 10980938 120 18412544335921785874 11132069 177 18410566310060828104 11471102 20 18410569561372066213 12032990 46 18410862031549723311 12932764 1 17531242799390635889 13140716 1 18410293575347735851 13296908 3 18408044009186290379 13380535 21 18411147943280138443 13380535 76 18336262448280176826 13897977 150 18410571811940437789 14144814 61 18411138013394897467 14325111 11 18410573998131512929 14576447 43 17841416331526410967 14790565 3 15533921336298542106 15196674 1 18410573998432043879 15219456 202 18409165515241186913 15442244 35 18195809561521498570 15536298 74 18343021095038060228 15775835 57 18272092754796476132 16945 1 18266740168988934567 17844478 74 17968386662795990581 17990270 104 18340488846528992510 18186145 218 18409450254240139893 193761 8 14735636251183261697 19591789 44 15811736781386549367 200 152 18059281115947781695 20201158 50 18410010996643888787 20645477 70 18341046342063800367 21267235 1 18411146818014979351 21501502 16 18411981347361105659 21501925 9 18337941325289689578 221490 88 18409176514753139570 2334 1 18410575123328340578 23402655 69 18341884170251076957 23463225 33 18409446960084574230 23552423 10 18334858298748212174 23559900 14 18341043000642540794 2748010 2 18409731767855653966 3312278 4 18340209686581436779 335352 9 18122624942274178237 5104073 3 18410013238922435555 528886 8 18411132545695879322 53812653 166 18200027472930904816 57096353 35 18340485693964553301 69090 78 18341044143235515479 7364860 26 18342458123652039454 8809292 202 18260836989997140859 9709674 26 18411141333278646783 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 5.8 2.02 0.6 1.19 0.01 0 0.58 0 -0.94 0 0.02 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 628.364 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 0.16 14 0.14 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 4 -0.15 6 -0.15 7 0.17 8 -0.15 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 6 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 5 6 rings 6 2 3 4 7 8 13 rings 6 5 6 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 2