54679302 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 13 13 14 14 15 15 16 16 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 17 9 35 18 21 11 8 11 27 9 10 11 8 9 12 13 14 15 16 28 17 29 19 30 20 31 17 32 19 20 33 34 22 23 24 36 25 37 26 38 26 39 40 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7.9984 1.809 -4.1503 0.918 3.0875 1.2991 3.6377 4.0416 2.2032 -0.13 1.7375 4.621 5.3842 -0.6426 -0.9687 5.9636 6.3455 -2.8322 -1.9936 -2.3197 -5.0725 -4.9461 -6.128 -5.8752 -7.057 -6.9306 3.413 4.3746 5.6735 -0.0015 -0.5826 6.7002 -2.3873 -2.9443 2.563 -4.1466 -6.231 -5.7799 -7.8789 -7.6546 -0.6628 2.2036 1.235 -2.3557 -1.7314 -0.0651 0.5612 -0.7589 0.8873 0.2744 -1.4792 1.4876 -1.141 0.6548 0.2162 1.1086 -0.2025 0.9194 0.9774 0.5388 0.3983 -0.9854 0.939 -1.8283 0.0961 -1.2875 -2.6797 2.5197 -2.1705 0.7044 -0.0743 1.8526 1.2729 0.5072 2.792 -1.4329 2.0159 -2.9055 0.5171 -1.9436 0.5448 0.24 -0.7482 -0.7494 -0.3787 -0.2353 0.2046 -0.0419 0.0682 -0.3699 -0.4767 0.5845 0.0571 -1.6102 0.7432 0.687 0.4191 -0.624 -1.7373 0.6162 -0.1422 -0.2664 0.592 0.3436 1.2021 1.0778 -0.5438 0.8171 -0.1427 -2.487 1.7173 0.9805 -2.7059 1.505 0.0808 -0.8508 0.6922 0.2428 1.7738 1.5519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342570600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2037 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335415812101296680 106641 1 18333448768524202072 10670039 82 11600012029373827243 10835480 77 18268707221831404813 11456790 92 17846205637094746194 11578080 2 17128998754819402434 11646440 116 17846495942017990024 11963148 33 17748819730800021858 12166972 35 18113902675735776956 12236239 1 17275098431859258132 12516196 113 18187366536433960429 12596602 18 17632300086090116171 12616971 3 17632569478801798116 12730499 353 18413108338707047998 13685833 64 18260830397280084192 13782708 43 17822284639886599194 13862211 1 16515401880880680145 14251764 18 18260830419145109344 14341114 176 18343587330546738373 14849402 71 18200875213681986216 14856354 85 16702299092447934573 15183329 4 8935009161304952047 15475509 35 17313929841747966834 15716309 27 18335139808590933529 17093844 174 13758350090306081925 17349148 13 15791735191983245797 18608769 82 18410572915868352250 20105231 36 17846228747686557374 21130935 74 18409166580361967578 21150785 3 13406796631343782450 21267235 1 18342740685756609940 21521721 280 18059571429967174672 21623969 137 18342178864409253983 21781051 124 18335996320008014190 22224240 67 18412541024375731418 23559900 14 18409441527526347705 3009799 131 9079114466866755686 3178227 256 18343300367013143866 335352 9 18343299268023638638 3383291 50 17604160337031125243 350125 39 18339923826511688676 4073 2 18260554458674636571 4093350 32 16702307815431970030 4325135 7 18409446994760947143 4340502 62 18343867718569714630 465052 167 18333729096713054466 5104073 3 18267582416449860249 59682541 35 18340769346574390771 5969126 39 16153702116275493527 7226269 152 13901910012151577627 9953998 17 18410575085491286785 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.35 20.47 1.79 1.12 1.92 0.41 -0.23 4.28 7.84 -0.05 -0.12 0.88 -0.16 1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1139.58 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 5 10 8 6 2 7 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.03 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.01 7 0.03 8 0.12 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 10 14 15 18 19 20 rings 6 21 22 23 24 25 26 rings 6 5 6 7 8 9 11 rings 6 7 8 12 13 16 17 rings 26 0 0 0 0 0 0 0 1 15