441072 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 2 7 21 3 5 10 4 11 12 6 13 14 8 15 16 7 17 18 19 20 9 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 3 10 2 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 25 26 0.8558 -0.0714 0.3544 1.7916 -1.4823 2.7281 2.2261 -2.501 -3.9013 -0.067 0.2636 -0.2767 2.1099 1.8465 -1.5192 -1.7593 3.7346 2.8068 2.2838 2.8785 0.5569 -2.4948 -2.2758 -4.214 -3.9487 -4.6199 1.3182 0.2768 -1.1014 -1.4248 0.6185 -0.2932 1.0537 -0.3866 -0.0613 0.2612 -1.1382 -1.8981 -2.3632 -1.5704 0.6436 1.6222 -0.487 -0.2627 1.0877 1.8477 2.2248 -0.3922 -1.4025 0.9336 -0.0884 -0.7897 -0.1783 0.2817 -0.2432 0.1558 -0.1936 -0.2533 0.2612 0.3323 -0.1624 1.3801 -1.3365 0.1617 -0.3117 1.2417 -1.2907 0.1547 0.1342 -1.3475 1.356 -0.1182 0.1804 1.4283 -0.0034 0.1708 -1.2558 0.2264 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BAF000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -4.4924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411420613442049453 11062470 55 15864072078690222359 12897270 3 18408323280770691263 12932764 1 17632569466270005497 14251717 144 18412820296429773775 14325111 11 18411982498512645689 20201158 50 18334859398528988907 20645477 70 18339074896499006143 20871998 22 18055638304854985862 21040471 1 18267022950110489352 21293036 1 18410023134674758484 23235685 24 18337949094927680352 23402655 69 18412537692150899629 23552333 60 18272652329095481226 23552423 10 18115877291107221786 29004967 10 18335986393541442864 5084963 1 18410577279481193976 581208 293 18411974801736020469 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 180.23 5.17 1.33 0.66 4.34 0.07 0.01 0.23 -0.13 -0.8 0.01 0.01 0.01 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 338.678 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 110.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 9 10 8 5 7 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.9 2 0.27 21 0.36 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 cation 1 1 donor 1 9 hydrophobe 6 1 2 3 4 6 7 rings 9 1 1 0 0 0 0 0 1 1