21648 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 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 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 8 11 24 4 5 13 14 8 15 16 6 7 9 17 10 18 12 11 19 11 20 21 22 23 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 3.8728 -4.404 1.0858 1.9629 -0.3803 -1.0461 -1.0411 3.4452 -2.4034 -2.3984 -3.0796 4.3862 1.3149 1.3186 1.7576 1.7517 -0.5279 -0.5188 -2.9225 -2.9196 5.4206 4.2133 4.2253 -4.7122 0.0829 -0.0333 0.0474 -0.0178 0.0258 1.222 -1.1904 -0.0059 1.202 -1.2106 -0.0143 -0.108 0.9529 -0.7901 0.8381 -0.935 2.1742 -2.1273 2.1409 -2.1612 -0.086 -1.0493 0.7374 0.8812 1.0071 -0.522 0.7764 -0.4725 0.4295 0.2079 0.3373 -0.1427 -0.1131 0.0162 -0.2091 -1.315 1.3539 1.4473 -1.1261 -1.0347 0.2783 0.509 -0.2865 -0.0574 -0.961 -1.8424 -1.9883 -0.6436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000549000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.6448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 16702301260678301347 13024252 1 17458347450965735731 13296908 3 17418095403919734704 14911166 2 18410002252723139253 14943859 89 16153707635012977873 14993402 34 18040155119208212701 15775835 57 17022905661672649502 18186145 218 18060140907986172528 200 152 15985105188993897518 20201158 50 17989209243693108750 20279233 1 17917712413902797498 20281407 28 18060142063184766298 20645476 183 17748827449108913763 20645477 70 16773802463763386438 21119208 17 18186240632173725686 22485316 2 16487252175089846870 22926399 37 16588029025703968197 23048698 100 16660362567549286176 23402539 116 18340475712508146829 23557571 272 18130235864857222092 23559900 14 18342175579550180042 2748010 2 18048866692149166883 4175511 318 18187076256905902423 57812782 119 18202562882546549012 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 7.96 1.11 0.94 4.71 0 -0.05 -0.11 -2.14 -0.88 0.04 0.81 -0.01 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 479.465 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 2 6 8 10 3 12 7 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.57 10 -0.15 11 0.08 12 0.06 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 24 0.45 3 0.14 4 0.06 5 -0.14 6 -0.15 7 -0.15 8 0.45 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 1 2 donor 6 5 6 7 9 10 11 rings 12 0 0 0 0 0 0 0 1 6