100413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 11 11 12 12 13 10 14 22 14 7 8 18 6 7 10 8 9 11 17 14 15 16 12 13 19 13 20 21 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 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 21 22 -0.2241 -4.0226 -2.3904 0.9382 0.5827 -0.6282 1.5494 -0.3778 -1.9418 0.9503 2.8705 2.2684 3.212 -2.7867 -1.8686 -2.4925 -1.0156 1.3956 3.6059 2.5704 4.2302 -4.5515 2.5119 0.5881 -0.0247 -2.2271 -0.0325 -0.7251 -0.9979 -2.0725 -0.1525 1.3273 -0.6703 1.6699 0.6849 0.1205 0.7422 -0.8895 -2.9364 -3.1149 -1.4365 2.7142 0.9732 0.7794 0.5539 -0.0376 -1.4941 0.0514 0.2364 0.5175 -0.0527 0.3961 0.8803 0.2003 -0.3775 -0.1228 -0.4069 -0.3445 1.4983 1.4807 0.5225 -0.104 -0.5988 -0.1552 -0.6555 -0.8412 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001883D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18335417967425929126 10353120 184 18340779130277554836 10967382 1 18410860944869990216 11031198 65 18335707130652302687 11206711 2 18194136130947430716 11471102 20 18409446955969007037 12654215 9 18334570213917079324 14617773 55 17916315934950452008 14911166 2 18411149030297293718 15279308 100 18264213671999933676 15775835 57 18410574015495803919 16945 1 18339090315135848730 17775402 16 18410573989531080880 17844478 74 17894923935778872689 18186145 218 18409446985775224517 193761 8 17761780563682826376 20201158 50 18335140868978350715 21501502 16 18119526784995771366 22959321 8 18189036716324284861 2334 1 18123195868377675714 23402539 116 18343576344162605772 23402655 69 18413102841006263589 23493267 7 17530973505141864560 23559900 14 18198357337340752820 25 1 18408040701976887991 2748010 2 18124609827530392282 3060560 45 18412536613713246751 353137 74 18337671910459911088 5255222 1 17474966792151752544 528886 8 18411982481174488738 63268167 104 18342741831537087969 77492 1 17704077265818091555 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 273.26 4.79 2.27 0.87 2.1 0.21 0.13 0.96 1.16 -0.63 -0.38 0.41 0.03 0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 588.003 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 0.66 17 0.15 18 0.27 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.5 3 -0.57 4 0.03 6 -0.18 7 -0.15 8 -0.3 9 0.24 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 14 anion 5 4 5 6 7 8 rings 6 5 7 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 1