68465964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 8 5 13 15 5 6 7 8 9 16 10 17 11 12 18 12 19 14 20 21 14 15 22 1 1 2 3 1 2 1 2 1 1 2 1 1 2 1 1 1 2 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 -0.6632 1.0444 4.0055 -1.2248 0.1512 -1.8892 -1.8868 0.5003 -3.2157 -3.2133 1.8535 -3.8777 2.3504 2.8026 3.2628 -1.3872 -1.3831 -3.7332 -3.7289 2.184 -4.9105 3.8607 2.9517 -0.6742 -2.3121 -0.1069 0.3405 -0.3216 -0.3235 1.6813 -0.753 -0.7548 2.0015 -0.9696 -0.3244 0.9854 -1.4203 -0.1576 -0.1609 -0.9202 -0.9236 3.0368 -1.3054 1.2261 0.0029 -0.0011 0 -0.0008 -0.002 -1.2083 1.2076 -0.0016 -1.2075 1.2086 -0.0002 0.001 0.0003 0.0008 0.0002 -2.159 2.1576 -2.1476 2.1494 0.0009 0.0018 0.002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0414B52C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.9212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 15864075377051344487 11137873 295 18335417946172593239 11578080 2 17487869320733794161 12236239 1 17703796980494522155 12553582 1 18341056237658063070 13140716 1 18196088842413869704 13296908 3 18334573551122434071 13296909 8 16917066599315694995 14178342 30 17839450429909099842 14576447 43 18056469788737178607 15219456 202 17968090997052090205 15375462 189 17988085602844027528 16945 1 18266741474733228836 1813 80 18129117657737577054 18186145 218 17603296047095746679 19049666 15 17968082127992207117 200 152 18201430394276061919 20279233 1 17749664207379588315 20361792 2 18341891891837260471 204376 136 17906730659231865960 20645477 70 18336253626443958623 20871998 22 18411699864089885520 21296965 67 18411134706243686184 21501502 16 18338805511559834316 2255824 54 18198627833489140764 23114952 82 17822012068208379484 23526113 38 18041831926212352201 23559900 14 17240755186450452810 2748010 2 18339631236355223548 474 4 17555162915255774552 54173680 148 18122626042192312304 6049 1 17821728368580748021 6992083 37 17988928877113242743 77492 1 17703516605034694533 81228 2 18190170205122477712 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 300.6 6.46 2.39 1.01 0.07 1.39 0 -4.44 0 -1.95 0 1.02 -0.18 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 645.176 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 163.7 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 0.38 14 -0.15 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 -0.15 7 -0.15 8 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 5 8 11 13 14 rings 6 4 6 7 9 10 12 rings 15 0 0 0 0 0 0 0 1 1