3808625 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 51 52 53 54 55 56 57 58 16 16 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 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 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 16 16 16 16 17 17 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 26 27 29 29 29 30 30 30 13 15 25 18 29 18 28 15 25 48 25 28 53 9 10 31 32 11 33 34 12 35 36 13 14 13 37 38 15 18 17 19 20 21 22 23 39 40 41 42 43 44 45 46 47 26 49 27 50 26 27 28 51 52 30 54 55 56 57 58 1 1 2 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 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 49 50 51 52 53 54 55 56 57 58 3.4902 0.8336 2.0277 3.8249 -0.944 1.3455 -0.9061 7.4632 6.1908 7.4749 4.9634 6.2886 5.0263 3.6136 2.7127 -7.288 -5.797 3.1986 -7.8741 -7.8445 -7.9494 -5.109 -5.0904 -3.0076 0.4611 -3.7143 -3.6957 -1.523 1.5576 0.2706 7.5289 8.3444 6.1194 6.2676 7.437 8.4131 6.1966 6.4811 -7.521 -8.9698 -7.582 -8.9399 -7.4696 -7.5521 -9.0435 -7.6797 -7.6558 0.9241 -5.634 -5.575 -3.1955 -3.1883 -1.5071 1.3769 2.3137 0.4305 -0.113 -0.4928 2.1277 2.775 -2.0524 -2.7296 -0.7188 0.6126 1.1739 -0.0382 -0.8329 1.3297 0.0196 2.2036 1.4002 -0.4393 0.6021 0.1758 0.1676 -1.8201 -0.357 -0.7258 1.5776 -1.0318 1.3587 0.1514 1.4784 -1.0397 1.3506 0.1424 -3.4046 -3.4564 0.1129 -0.618 -1.6894 -1.2261 1.1768 1.8531 3.0586 2.5979 0.2461 -0.3247 -1.3956 -0.6977 -0.3922 -1.7741 1.5017 2.2765 2.0167 -0.2651 -1.9737 2.3189 -1.9845 2.3059 1.7925 -3.7562 -4.0386 -3.0816 -4.4789 -2.8187 0.0954 -1.6687 -0.5535 0.6985 0.8749 0.005 -0.5065 -0.0428 0.2903 0.6552 0.1971 0.2178 0.1883 0.1339 0.0742 0.1422 0.1612 0.1351 1.4865 -1.0033 -0.0734 0.346 -0.0044 0.1994 -0.6675 0.3652 0.0148 0.2196 -0.5926 -1.3878 -1.128 0.2539 -0.3895 1.3116 1.7415 0.4388 0.8971 -0.7877 2.3312 1.4844 1.6772 -1.0365 -1.9782 -0.878 -0.0769 0.727 -1.0341 0.2977 0.4766 -0.1429 0.5053 -0.0804 -1.0429 0.4291 -1.0682 -2.4041 -1.4444 -0.9314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A1D7100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.0415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.763 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18124034524834666553 10165383 225 18342174497419277944 10299344 5 18130787867318352625 10411042 1 17979073779076248578 10835480 77 18337950087693133245 11135926 11 18412254039246163439 11315181 36 17988926683065683569 11719270 70 18341891883764569714 11828532 37 10375571746923542581 12516196 113 18409166614785054344 12838862 33 18340752815271362440 13383665 225 17896057463854134836 13402501 40 18333731317100370312 13533116 47 18343864394597168153 1361 2 18410575080379141922 14117953 113 18408890637703450292 14251764 18 18410575097859658929 14394314 77 18272654546053298225 1454969 45 18411417323681814830 15183329 4 18408321077753460985 15297060 5 17561365114472378711 15461852 350 17775000224471331613 15849732 13 18408322211160577485 16120349 18 18410570725351109357 16990366 60 17906736904452658598 16992610 120 18337403751179784588 18365409 1 18128252483530937735 21033648 29 18200302364070917272 21197605 99 18410296942750587651 21298829 104 18412830170781198249 21344244 181 17632026265172778910 22224240 67 18272366494932634622 23516275 137 17059237902870175671 23559900 14 18337387270625391329 255183 451 17984709918366073350 3178227 256 18410009953615669512 3383291 50 17531256093100492771 3633792 109 18201443540817501281 4073 2 18041565839861000339 4169191 19 18271807887771710265 4340502 62 18201719565987024412 5758199 1 18202846569178222746 58260988 647 16557646127607289982 59521120 56 17274531152553059655 59755656 215 18261110764466182947 6081469 158 16805317765698314702 99344 41 18412262831560773255 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.51 23.63 3.1 1.01 21.72 2.07 -0.19 -5.44 4.74 -3.12 -1.16 0.58 0.03 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.778 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 7 8 30 12 35 32 27 21 31 36 6 20 25 11 33 22 5 28 16 26 23 34 19 15 4 2 10 14 3 24 29 18 17 9 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.14 17 -0.14 18 0.81 2 -0.38 22 -0.15 23 -0.15 24 0.09 25 0.5 26 -0.15 27 -0.15 28 0.54 29 0.28 3 -0.43 4 -0.57 48 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.37 6 -0.49 7 -0.49 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 4 16 19 20 21 hydrophobe 5 1 11 13 14 15 rings 6 17 22 23 24 26 27 rings 6 8 9 10 11 12 13 rings 30 0 0 0 0 0 0 0 1 11