23955822 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 45 46 47 48 49 50 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 19 20 21 21 22 22 23 25 25 25 26 26 26 16 23 25 24 26 6 14 19 6 16 18 7 8 10 12 15 9 11 27 13 17 28 11 29 30 31 32 16 33 34 14 35 36 37 38 20 39 18 21 22 20 40 41 42 23 43 24 44 24 45 46 47 48 49 50 2 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 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 4 5 7 8 1 1 7 6 10 12 15 1 1 8 6 9 11 27 1 1 9 8 13 17 28 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 41 42 43 44 45 46 47 48 49 50 -0.4341 4.6471 4.1556 -2.1636 -0.6277 -1.7436 -2.7943 -1.3951 -0.1556 -2.4308 -1.3232 -2.5403 -0.5622 -1.1645 -4.2177 -1.0613 0.9857 0.7268 -3.491 -4.5277 2.3076 1.8104 3.3714 3.1223 4.8132 4.6927 -2.2121 0.16 -3.2983 -2.0837 -0.3536 -1.4937 -2.785 -3.0806 -1.2998 0.3001 -0.355 -1.5899 -5.0111 -3.431 -3.8642 -5.5673 2.4371 1.6691 5.8896 4.3769 4.4384 5.51 5.0895 3.9279 3.1714 -1.0112 1.5704 -0.7566 0.8298 -0.1045 0.8259 -1.1034 -1.865 0.8167 -0.2386 2.1711 -2.6454 -1.7341 0.3987 2.1587 -0.9243 0.3882 -1.3937 -0.6149 -1.3827 1.2129 -0.5489 0.7449 -2.3494 2.3841 -1.8213 -2.5625 0.551 1.7951 0.2567 -0.8279 3.0224 2.2678 -3.4103 -3.181 -1.1813 -2.3568 0.9347 -2.3876 -1.5396 -0.9046 -2.4024 2.2233 -2.5479 -3.0753 -2.4712 2.9786 1.7634 3.0643 -0.6762 0.1402 -0.7507 -1.2864 -0.2844 -0.0291 0.6043 1.0687 0.5983 2.1206 2.3247 -0.0935 -0.6746 -1.769 0.3778 -0.4038 0.2496 -0.2095 -1.1928 -0.4387 0.3582 -0.5361 0.0269 -0.4194 0.6054 0.2895 1.2286 1.3835 2.7374 2.4717 2.4424 3.2316 0.5491 -1.0426 -0.4001 -1.0907 -2.2611 -2.5667 0.8907 -0.7323 -2.214 -0.5588 0.7057 -0.9035 0.6366 -0.0892 1.6274 -0.1277 1.0992 0.6778 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016D896E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 53.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16051778672575990672 10863032 1 18336265747110576067 10948715 1 18339365163056993449 11578080 2 17128732702342303475 12236239 1 18343865528758690775 12403260 363 18337667512608293042 12403814 3 18342175532084013187 12422481 6 18127432067878829547 12592029 89 18341338773317641843 12788726 201 17346609598651154947 13140716 1 18263930934013142440 13224815 77 18408885165836155640 14142880 1 18272943704283448393 14251751 93 18266454300350422510 14739800 52 17631718496342621360 14790565 3 18412830162049137565 15196674 1 18408322172511172189 15309172 13 18340779143146684355 16945 1 17903638476041029541 17349148 13 18040710351269056802 17492 54 18337661036050831631 200 152 18409445873621495619 20775438 99 16186872453720215335 21033648 29 16515678923092302583 21267235 1 18336553732809392486 23402539 116 18412256212504746591 23419403 2 16408664646372935661 23559900 14 17240774973475516418 2838139 119 18118394060913949309 3286 77 17774994691767158904 34934 24 18336263565166859028 350125 39 18336828572488924828 4340502 62 16660358199672970161 469060 322 17830747804044555890 474 4 18116151245986730356 5104073 3 18408608037044745424 9709674 26 18334864870507163010 9981440 41 17545872093946726896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 507.5 8.23 2.83 1.43 7.28 0.68 0.54 0.17 0.1 1.33 -0.55 -1.08 -0.24 -1.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.57 12 0.06 14 0.27 15 -0.29 16 0.57 17 -0.14 18 0.12 19 0.41 2 -0.36 20 -0.29 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.36 39 0.15 4 -0.81 42 0.15 43 0.15 44 0.15 5 -0.48 6 0.57 7 0.14 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 5 6 7 12 16 rings 5 6 7 8 10 11 rings 6 17 18 21 22 23 24 rings 6 4 6 7 15 19 20 rings 6 4 6 8 9 13 14 rings 6 5 6 8 9 17 18 rings 26 4 4 0 0 0 0 0 1 2