308576 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 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 10 10 11 13 14 14 16 16 17 17 18 13 12 8 10 11 8 15 20 9 11 12 15 15 25 26 9 12 13 14 19 16 17 21 18 22 18 23 24 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 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 2.5687 -4.0556 0.3876 -1.0782 -1.2084 -3.4193 -2.6456 -0.808 -1.772 1.6577 0.0928 -3.1739 2.7347 1.8375 -2.4282 4.0068 3.1095 4.1942 0.8401 -0.3858 1.0514 4.8514 3.26 5.1856 -1.8763 -3.5853 2.0502 1.4463 0.6155 -1.301 2.1859 -0.7656 -2.9763 -0.006 0.9547 0.0486 1.95 0.5998 0.7903 -1.2575 -1.6345 0.219 -1.8289 -1.0906 2.7147 -2.0184 -1.8463 0.7944 -2.8414 -1.5337 -3.6343 -3.349 0.7719 -0.121 -0.1617 0.1449 -0.3175 0.1532 0.4227 -0.038 -0.1337 -0.1291 -0.3296 -0.0382 0.3441 -0.5716 0.2358 0.3752 -0.5404 -0.0672 -0.4939 0.3225 -1.0307 0.7426 -0.9034 -0.0475 0.482 0.5047 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004B56000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.2239 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412541015943980888 10616163 171 18339083790943557966 10967382 1 18266459810756656830 11132069 177 18409726257497119640 12382932 28 18412263968951666147 12500047 106 18336261258584616453 12553582 1 17832437762096500471 12633257 1 18341333271506331338 12969540 114 18043229272779974949 13140716 1 18411140255119945258 13214271 11 18341325682172375604 13296908 3 18336265725213584042 13544592 145 18197788708184603462 14115302 16 18188503379964530766 14866123 147 16903851350250660234 15196674 1 18410855464444273614 15219456 202 18342173379957303200 15375358 24 18341610386801124894 16945 1 18337106752813983444 17804303 29 18411424973002608134 17834074 16 18411983533589201538 18175812 5 18342174479426817596 19107657 46 18410856564146078414 19141452 34 18342179986044623083 19591789 44 16828134564066696552 200 152 17560791109267005109 20510252 161 18198059166665535113 20528008 55 18341609291563326301 20645477 70 18060134293462275926 21267235 1 18409457998140339211 21501502 16 18263931092942438308 221490 88 18411706517173847882 2334 1 18338520870785758895 23402539 116 18340758239809964797 23463225 33 18409449215095385556 23559900 14 18411698743356758814 2748010 2 18410858797391850879 335352 9 18266459814982851374 34934 24 18336540547249023415 495365 180 17631712916325404888 5104073 3 18412261744496211234 69090 78 18341607075634501799 7364860 26 18194124238030455308 81228 2 18260274027105946513 8809292 202 18408888408293903506 9709674 26 18342177747770686662 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 332.38 7.31 2.5 0.69 1.49 0.59 0.01 1.33 -0.43 -1.07 -0.11 0.2 0 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 749.187 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 6 2 3 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.19 10 -0.02 11 0.04 12 0.87 13 0.19 14 -0.15 15 0.55 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 3 0.33 4 -0.53 5 -0.57 6 -0.66 7 -0.85 8 -0.07 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 4 donor 1 6 donor 1 7 donor 3 3 5 11 cation 5 3 5 8 9 11 rings 6 10 13 14 16 17 18 rings 6 4 6 8 9 12 15 rings 18 0 0 0 0 0 0 0 1 6