4033236 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 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 2 1 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 8 5 11 12 6 9 8 10 30 6 7 25 8 13 14 10 19 20 15 26 16 27 17 28 18 29 21 31 21 32 22 33 22 34 23 35 24 36 37 38 24 39 40 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 5 2 6 7 25 3 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 0.0051 -1.3006 1.1663 2.1559 -1.0826 0.3673 -2.0604 0.8223 2.517 3.024 -1.6192 -1.1638 -3.2757 -1.7239 -1.8282 -1.3616 -4.1788 -2.627 3.3855 4.3707 -1.697 -3.8546 4.7338 5.2254 -1.2386 -1.7075 -0.8939 -3.5386 -0.7748 2.5258 -2.0891 -1.2542 -5.1348 -2.3742 3.0166 4.7612 -1.8555 -4.5577 5.4005 6.2744 2.4362 -1.4661 -0.5843 1.9368 -0.0446 0.2907 0.8811 1.6675 -0.2518 0.9969 -2.3189 -1.8012 1.1533 1.441 -3.6533 -3.122 2.0081 2.2959 -1.1908 1.3136 -4.0546 2.5795 -0.882 0.3688 0.0423 -1.9501 -1.0531 0.7117 1.2449 2.8445 -4.3705 -3.4229 2.2286 2.7421 -2.1701 2.2861 -5.0939 3.2453 -1.618 0.6065 -1.4883 -0.4069 -0.0504 -0.7996 -0.7787 -0.5741 -0.0945 -1.0025 0.1328 -0.2344 -1.3737 0.8709 -0.7019 1.1273 -1.0556 1.2473 -0.0702 1.759 0.6984 -0.0456 0.2703 1.1604 0.8908 0.5192 -1.8638 -2.3881 1.6034 -1.6588 1.6165 -1.0658 -1.8264 2.284 -0.5361 2.7164 0.9934 -0.3325 0.5422 1.6521 1.3309 0.6699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003D8AD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.7748 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.554 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18268710516166298665 10382601 240 17833841473525190817 11552529 35 18269831072817132194 11578080 2 17486205918575253961 121448 382 18131351886966777945 12160290 23 18196396868730438311 12633257 1 18264195942818067098 12643181 29 18269005202800302062 12788726 201 18269273637391027759 13004483 165 18052536861620493331 13134695 92 17404860844497193039 13135754 10 17752519621892506714 13140716 1 18335135423587703280 13540713 5 18115310119791980956 13631057 29 18050286170234943940 14178342 30 18336255860238012912 14787075 74 18202557389652837473 15309172 13 18263927635604651685 15420108 30 17981877546009663701 15842332 3 17970642985147182500 17138139 8 17841394221208260119 19141452 34 18409161087620417758 19591789 44 17832420895933736110 20197701 30 18339074883450105977 20587220 46 13200250340220416195 20739085 24 17902248714539328140 20775438 99 16038536279054550975 21033648 29 18266160765322810112 21033650 10 17202222745425913184 21524375 3 18270398270313698689 21731228 192 18267596727523574273 23184049 59 18262242097079828884 23419403 2 16249610488072791069 23558518 356 17971759019424293064 23559900 14 18048862289486201332 23569917 315 18269552754679087271 23598288 3 18198350747678661822 23728640 28 18412545431149385779 25147074 1 18115313413905283532 283562 15 17471307613002018812 404807 14 14685567971005615558 4258327 124 17968666037133287348 4340502 62 18194140525422057681 474 4 18125443008172930921 5104073 3 18335969966230695624 5486654 36 18114464556510762842 58807428 26 18267593394618448481 59755656 520 18341329985608286932 6992083 37 18334298673231496452 9981440 41 17489304166143275726 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.1 8.12 4.31 1.36 9.18 4.39 -0.11 -4.28 -2.14 -4.91 -0.18 -0.69 -0.14 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1056.681 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 12 17 5 9 16 10 13 6 7 2 11 4 3 15 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.57 10 0.12 11 0.21 12 0.21 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.63 30 0.37 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 -0.55 40 0.15 5 0.69 6 0.39 7 -0.14 8 0.63 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 acceptor 1 4 donor 6 2 11 12 15 16 21 rings 6 3 4 6 8 9 10 rings 6 7 13 14 17 18 22 rings 6 9 10 19 20 23 24 rings 24 1 0 1 0 0 0 0 1 4