49789486 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 17 8 8 8 8 7 7 7 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 2 3 3 4 4 5 6 6 6 7 7 7 8 9 9 9 10 11 11 12 13 14 14 15 15 17 18 18 19 20 20 21 22 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 13 25 17 27 23 28 16 8 11 31 14 16 32 10 10 13 15 12 12 16 29 18 17 20 19 30 22 21 33 21 24 34 35 23 36 24 37 26 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 1 1 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 48 -6.9949 -3.1825 2.7292 7.2072 1.655 -1.1787 1.7322 -2.4905 -3.7494 -2.5041 -0.37 -1.2113 -4.0535 3.1231 -4.6588 1.0556 3.5936 -5.267 -5.8723 4.0249 -6.1764 4.9661 5.868 5.3974 -2.7109 -1.3246 2.3199 8.0726 -0.9453 -4.426 -0.9054 1.1602 -5.5229 3.7414 -7.119 5.3344 6.043 -3.393 -2.6676 -1.3408 -0.6308 -0.9366 1.9142 3.1639 1.5383 7.9532 7.9509 9.1004 1.1213 -1.4834 -1.9457 -0.4615 2.5654 2.5146 0.4547 2.2424 0.3754 1.0345 1.5264 0.5392 -0.8606 0.211 0.9883 1.5734 -0.9853 -1.4835 0.3652 1.1812 -0.8708 -1.2112 -0.2411 0.9553 -2.7704 -2.9821 -2.9254 0.5728 -0.4018 1.9511 3.398 -0.3053 -2.442 2.1331 -1.3671 -2.1427 1.7506 -3.534 -2.8582 -2.8999 -2.219 -3.9676 -2.454 -3.5701 -3.5401 0.7435 1.4923 0.2292 2.2391 -1.393 1.1663 0.502 -0.9445 -0.943 0.0778 -0.8363 0.0225 -0.2664 -0.4634 -0.0112 -0.5483 0.1912 0.8844 -0.4619 0.7328 -0.2571 1.1758 -0.2459 0.6051 0.8372 0.4002 -0.1413 -1.0013 -1.5713 0.2144 0.036 0.4484 1.3358 -1.3553 0.4366 -0.7004 -0.6704 0.8216 1.2598 -0.4982 -1.3907 0.0916 -2.6631 -1.2073 -1.2984 -0.6863 -0.0498 0.6692 -1.0394 0.6185 0.1926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BA2E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.8924 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.749 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10299344 5 18409164402876396928 11135926 11 18341341049929877374 11524674 6 17095525075808194783 12107183 9 18336256912806317593 12422481 6 18265326391195405419 12553582 1 18341348711591857311 12596602 18 17749108859328455393 12633257 1 18040153994290888173 14394314 77 18408602569883965809 14617045 38 18410572894372553106 14765038 42 18261386771453959291 14840074 17 18413107251520977663 14849402 71 18264206925103197616 15297060 5 17749105586685422298 15461852 350 16805329886243983725 15537594 2 18342741818668250610 15927050 60 17763175844424531092 16110190 28 18410009918807291287 17492 89 17985274225254320802 17780758 139 18187082854334572889 1813 80 17703498965799371357 20554085 129 16805598231615933721 21033648 29 14129345147302196251 21267235 1 18272928354413034952 21403212 168 18335696183661678785 21521721 280 18409729522558787184 21623969 137 17988634212054667595 21796203 349 18054758785483315209 23516275 137 18117251822603697418 23522609 53 18196623298906273228 23559900 14 18271255936328006045 351380 3 18272092686098092000 4325135 7 18343866615369521100 463206 1 18341894026515199154 5104073 3 18189608355339723377 5758199 1 18409729539638091624 6691757 9 17676200261768294315 7064713 232 18041000648446268355 7226269 152 17095517410029939017 9953998 17 18113907039701500912 999808 66 17846773005910118443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.68 18.94 2.91 1.29 12.62 1.55 -0.24 -0.77 -8.07 -1.09 1.07 -1.64 0.06 -2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1153.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.7 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 39 44 27 14 23 29 19 16 42 35 9 7 41 15 24 12 30 34 4 43 17 38 13 26 10 5 33 22 37 32 31 2 11 20 6 40 25 21 3 36 28 8 18 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.18 10 0.23 11 -0.24 12 -0.15 13 0.08 14 0.12 15 -0.15 16 0.71 17 0.08 18 -0.15 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 10 11 12 rings 6 14 17 20 22 23 24 rings 6 9 13 15 18 19 21 rings 28 0 0 0 0 0 0 0 1 7