2148 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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 8 8 9 9 10 10 11 12 13 13 13 7 14 24 14 7 13 17 10 22 23 7 8 9 11 15 12 16 11 12 18 19 14 20 21 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 -1.0148 -2.9484 -4.923 -1.4812 4.8299 0.7829 -0.6184 1.5741 1.3355 3.4709 2.9181 2.6796 -2.9016 -3.7037 1.1617 0.7641 -1.1339 3.5243 3.1008 -3.0913 -3.2157 5.2308 5.4041 -3.493 1.6696 -0.22 -0.1561 -0.5907 -0.4894 0.254 0.5115 1.2569 -0.9957 -0.2396 1.0101 -1.2425 -0.4942 -0.2738 2.2359 -1.794 -1.5067 1.7993 -2.2181 0.3373 -1.438 -1.3956 0.2371 -0.0764 0.8112 -1.5425 -0.4268 0.587 -0.5444 0.2982 0.5909 -0.2618 0.5784 -0.2617 -0.5418 0.2984 0.8357 -0.4209 -0.4917 1.0427 0.3235 -0.9792 0.5273 1.5207 1.29 -0.342 -0.9509 -2.3457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000086400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.6518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 15792553189942579199 11401426 45 18333730243326761418 11471102 20 18334015016643228396 12251169 10 10519982668940016617 12500047 106 16226052227387403154 14252887 29 10880004557706176644 14576447 43 18412541020307623998 14911166 2 18260833704547261898 14943859 89 14707208816328930449 14993402 34 18343585148465955678 15775835 57 7997967968518394683 18186145 218 17894347795790922961 200 152 18413670201379251800 20201158 50 18260551116815429627 20361792 2 17846771936368523477 20645477 70 18114743741880001786 20671657 53 18408887308819160052 21119208 17 18408324392961629047 22485316 2 16702304537690933814 23402539 116 18201721721723113636 23402655 69 18260825964884312981 23557571 272 16917074321756784912 23559900 14 18337393842183336248 25 1 17676201351539916291 2748010 2 17975993268894015842 4028521 119 16226034583978145271 42 15 12751242505906813507 57096353 35 18339375123017802172 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 260.54 8.37 1.25 0.97 3.34 0.18 0.13 -1.3 2.66 -0.68 -0.18 0.61 0.05 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 540.962 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 9 5 10 4 7 2 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 0.1 11 -0.15 12 -0.15 13 0.36 14 0.66 15 0.15 16 0.15 17 0.37 18 0.15 19 0.15 2 -0.65 22 0.4 23 0.4 24 0.5 3 -0.57 4 -0.73 5 -0.9 6 0.09 7 0.54 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 3 2 3 14 anion 6 6 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 3