464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 6 13 22 13 6 7 16 6 8 9 13 14 15 10 17 11 18 12 19 12 20 21 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 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 0.5655 2.6349 4.5683 1.1099 -1.1686 0.213 2.5175 -1.9713 -1.6911 -3.2965 -3.0164 -3.819 3.3538 2.6581 2.8458 0.8006 -1.5822 -1.1113 -3.9215 -3.4261 -4.8513 3.2013 -1.5535 0.0093 0.0153 0.6542 -0.1546 -0.4165 0.5469 -1.1913 1.133 -0.9403 1.384 0.3473 0.1664 -0.2084 1.5262 1.5445 -2.2007 1.9619 -1.7472 2.3849 0.5423 -0.2373 0.9677 -1.5072 -0.3197 0.5136 0.2368 0.6069 0.8232 -0.2394 0.3574 -0.595 0.0017 -0.4744 -0.3714 1.6018 1.1822 0.1387 -0.3452 0.7524 -0.9665 0.1021 -0.7498 -2.2693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000001D000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.7663 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 18113621149034101803 12186901 62 18341895177961969629 12251169 10 8718825388148292010 12932764 1 18341604911050002137 13380535 21 18338239263113494131 13705890 14 17203608203101150584 14993402 34 17676202502443244052 15775835 57 18261109642952373393 16945 1 18337378422949913771 18186145 218 18410567409599082968 1986462 14 18343864424561653741 200 152 15554448487537888932 20201158 50 17275392001421579038 20279233 1 17561083613819841718 20281407 28 14692568814530764513 20300324 65 18341612646054110293 20361792 2 13470683741648743131 20645476 183 17894909663318055843 20645477 70 16774082851818017556 20671657 53 16487267555900678648 21119208 17 18410009935728691181 21501925 9 9151162165115378225 22485316 2 14405182863330283773 23402539 116 18410288108450661676 23559900 14 18343300380130167296 2748010 2 17905313384484995139 449060 50 12179844996233424266 528716 315 18410290333143364035 57096353 35 18335125514887271959 57812782 119 17775284975822072020 8030462 33 18335972108701872939 93112 12 18273213127207106772 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 244.94 7.38 1.28 0.97 4.2 0.04 0.11 -0.62 2.11 -0.95 -0.14 0.52 0.11 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 506.849 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 5 10 3 8 12 11 9 2 6 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.66 16 0.37 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.5 3 -0.57 4 -0.73 5 0.09 6 0.54 7 0.36 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 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 13 anion 6 5 8 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 2