54702846 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 41 42 43 44 17 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 21 22 22 23 23 23 18 12 20 13 36 15 37 17 38 20 21 11 21 30 22 43 44 11 13 14 24 12 25 18 19 15 26 17 20 16 27 17 28 29 31 32 33 34 35 22 23 39 40 41 42 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 14 13 24 2 1 11 8 12 10 25 2 1 12 2 11 18 19 1 1 13 3 15 10 26 2 1 15 4 13 16 27 1 1 22 9 23 21 39 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 3.1466 -0.2617 -0.4478 -2.4922 -3.4682 -2.2489 2.882 1.2234 4.2889 -0.8926 0.565 0.6071 -0.9938 -1.7344 -2.4495 -3.0794 -2.7162 2.0183 0.1485 -1.461 2.339 2.8373 2.1897 -1.2976 1.0873 -0.4118 -3.0176 -4.1699 -2.7908 0.8422 2.0344 2.3815 0.3323 0.6426 -0.9329 -0.9731 -3.425 -3.1256 2.599 1.1005 2.5454 2.4026 4.7174 4.6435 2.1853 2.5024 -1.7238 -3.2903 0.2367 2.5158 -1.1238 -0.1191 -1.6541 0.1063 0.5746 2.1018 -1.4164 0.591 -1.8764 -1.5329 -0.171 2.5921 2.8685 1.9374 -0.9182 -1.5142 -2.8717 0.5908 0.3197 -1.9892 -1.4236 -1.6134 -2.2838 -0.0065 3.6787 2.1591 3.9441 2.5248 2.7788 -1.2538 -3.562 1.0716 -0.8407 -2.7736 -3.3189 -3.5706 -0.7322 -2.0621 1.4257 -0.604 2.3712 1.2208 -1.9296 -1.6389 0.8699 -0.4024 -1.4421 0.8396 0.6879 0.4881 1.0871 -0.3164 1.0359 -0.3135 -0.8434 0.1257 1.7408 -0.8975 -0.2137 -1.5242 -1.7671 1.7395 1.6178 0.3562 1.8579 -0.2199 -1.061 -1.3373 -0.0168 -0.8122 1.6305 2.6546 1.8916 3.041 1.1768 -2.2825 -2.3555 -1.8346 -2.7015 -0.9498 -1.3667 -2.3063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342B2FE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.5194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.925 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18341046337726745368 11582403 64 16609618022821364821 11640471 11 14996556343370278492 12035759 4 16466700864048069765 12553582 1 18198071291584876330 12788726 201 17911242711100972330 13149001 5 18338230445239881628 16945 1 18187920630185533241 18915476 22 18129099090219266652 18981168 100 11386372573072666500 20600515 1 18044073697699550400 20905425 154 18190161563763751400 21285901 2 18262226841803925733 22182313 1 18189893291764492979 22802520 49 18408603699296301317 23419403 2 18338813315377923423 23526113 38 18341320128763863608 23557571 272 18115589386390298252 23558518 356 18336531760237072725 23559900 14 18261096479684583736 238 59 17982424273344061789 2748010 2 18189330350321807123 3060560 45 16893445039428561311 484985 159 14042925479158705084 568465 68 17839179958575824312 81228 2 17983297028094866256 84936 31 17841734085511355203 9709674 26 18337942484730347380 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 430.02 5.46 3.95 1.92 0.99 0.17 0.14 -2.78 -1.33 1.74 -0.2 -0.47 -0.39 2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 886.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.5 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 10 7 11 5 4 8 9 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.29 10 0.14 11 0.3 12 0.28 13 0.28 14 -0.12 15 0.28 16 0.14 17 -0.06 18 0.29 2 -0.43 20 0.71 21 0.57 22 0.33 3 -0.68 30 0.37 36 0.4 37 0.4 38 0.45 4 -0.68 43 0.36 44 0.36 5 -0.53 6 -0.57 7 -0.57 8 -0.73 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 6 10 13 14 15 16 17 rings 6 2 10 11 12 14 20 rings 23 6 6 0 0 0 0 0 1 10