44297317 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 28 8 26 19 26 5 7 10 6 9 8 11 8 12 15 16 13 29 17 18 14 30 14 19 31 20 32 21 33 22 34 23 35 27 24 36 24 37 25 38 25 39 40 41 28 42 43 44 45 46 47 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 41 42 43 44 45 46 47 -0.9609 5.1284 -1.0403 1.2439 0.034 -0.9705 1.0029 -0.3608 -0.0785 2.5268 -2.3688 2.1325 3.5857 3.3736 -0.0882 -0.1768 -3.0026 -3.092 4.9296 -0.1964 -0.285 -4.3597 -4.4491 -0.2948 -5.0829 -1.2727 6.0604 -1.9378 2.6171 1.9851 4.2289 -0.0124 -0.1707 -2.4534 -2.6132 -0.2041 -0.3617 -4.8533 -5.0123 -0.3791 -6.1396 6.4508 5.7301 6.8597 -1.2687 -2.1568 -2.8762 -2.8826 1.149 -3.1576 -0.1488 0.5066 -0.4242 -1.5072 -1.6947 1.9435 0.3902 -0.0917 -2.3734 -0.4346 -1.8607 2.7855 2.4815 0.222 -0.0831 0.1288 4.1657 3.8616 0.5443 0.2392 4.7037 0.5529 -3.5694 -0.5663 -4.8801 1.4615 -3.4396 -2.5263 2.3816 1.8384 0.2199 -0.3254 4.8212 4.2806 0.7886 0.2461 5.7783 0.804 -1.3768 -0.9513 0.1566 -5.5043 -5.3989 -4.7032 0.5694 -0.6958 -1.7535 0.1406 0.1015 0.2568 0.3224 0.3962 -0.0768 0.0249 0.2659 0.3912 0.0912 0.2805 1.0351 -1.36 1.4682 -0.9267 -0.0296 0.864 -1.5311 1.478 -0.9171 -0.4191 0.2854 -0.6247 0.6885 -0.3254 -0.1109 0.5264 0.3194 2.0418 -2.2369 2.4069 -1.8726 1.7298 -2.5302 2.4141 -1.8456 -0.5524 0.2928 0.0681 1.6572 0.8786 0.2717 -1.2628 0.2056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3EC6500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18190199901491142284 10930396 42 18049406436510742792 1100329 8 18338801241934665120 12236239 1 17917429783727506075 12788726 201 18261665966267311696 13004483 165 18261105254002498008 13140716 1 18337673139374147170 13383668 90 16917077628728966916 133893 2 17100853519757681812 13757389 114 18270418151411422172 13911987 19 18335414639015971495 13965767 371 16837166047704625761 14068700 675 17843102956266632759 14790565 3 18340212881789854345 14840074 17 18338248093170628588 14955137 171 18263945369424033147 15042514 8 18410575106623920322 18681886 176 18341322388634294115 20510252 161 18267582408181951624 20600515 1 18201170935096222440 20642791 105 17976241462327951160 20739085 24 18050318927792268321 21033648 29 18201712955858595313 21641784 216 18115605737774647220 22113638 7 18410578426316648197 23558518 356 17756153280019584712 23559900 14 17980748656626442859 266924 87 18122054300171726541 283562 15 18265893545077946753 3178227 256 18336559295794211851 3380486 145 18263369238400694216 34934 24 18335419080102196162 350125 39 18121787123605082018 352729 6 17690550893406001544 4409770 3 18189037729562254116 469060 322 18262531281718450464 5080951 261 17342899799771016934 5171179 24 18128512973266200377 59554788 170 18267031561351483294 6004065 56 18411411826725081797 81228 2 17468217552147765681 9981440 41 16972462069449823129 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.64 8.57 5.75 1.22 7.43 0.84 -0.12 -1.07 1.31 -2.24 -1.53 -0.85 0.38 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.246 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 10 5 11 9 8 4 6 1 3 7 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.21 10 -0.18 11 0.05 12 -0.11 13 0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.49 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.06 28 0.06 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 5 -0.2 6 -0.05 7 -0.2 8 0.06 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 11 17 18 22 23 25 rings 6 4 7 10 12 13 14 rings 6 9 15 16 20 21 24 rings 28 0 0 0 0 0 0 0 1 2