661007 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 7 7 7 7 7 7 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 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 24 24 25 2 7 8 13 11 17 29 8 21 11 21 23 25 10 12 9 11 13 14 18 16 26 27 15 28 16 20 30 19 31 32 33 34 35 22 23 36 37 38 39 24 40 41 25 42 43 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 -1.9747 -1.4096 2.5897 -1.3355 1.0884 6.6984 -3.3627 -1.0696 0.1783 -4.1733 1.2834 -3.9201 -0.0984 -5.5597 -6.1263 -5.3065 3.7594 -3.5979 5.0027 -7.6086 -0.1907 5.5792 5.5825 6.7281 7.2435 -3.3379 0.5958 -6.2043 2.6858 -5.737 3.7633 3.7695 -2.8261 -4.3712 -3.2373 -8.0726 -7.8922 -8.0198 -0.3109 5.1502 5.1664 7.2046 8.1379 0.413 1.6157 -0.3058 -1.8808 -2.1401 0.5882 0.2821 -0.5864 0.0049 1.3387 -0.8217 -0.9256 1.3606 1.1857 -0.023 -1.0785 -1.1147 2.6465 -0.2864 -0.1877 -2.5816 0.3425 -0.1423 1.103 1.1935 -1.7578 2.177 2.0063 0.6879 -2.0195 -1.5797 -1.9368 2.5219 3.26 3.2349 0.39 -1.2346 0.1505 -3.6418 0.2543 -0.6145 1.6094 1.7746 0.1347 0.3489 -0.0784 -0.3039 -0.3943 1.3826 0.1344 -0.0671 0.0215 -0.2642 -0.1518 0.5395 0.2789 -0.2579 0.1471 0.5457 -0.2495 -0.7045 -0.0796 0.1537 -0.4543 -1.1671 1.1614 -0.9794 0.3036 0.9197 0.4188 -0.5642 0.101 0.878 -1.2436 0.4777 -1.4713 -1.1848 0.1449 -0.653 0.0014 1.11 -0.6497 -2.1609 2.0454 -1.8109 0.503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A160F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.6205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.026 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335137618289436154 10591671 39 18410019835834017420 10670039 82 18270413685679798732 10835480 77 18336541600191582301 10906281 52 18265072287496633067 11315181 36 17530969098995976929 11719270 70 18409445860679026162 12107698 1 16732983132778511700 12236239 1 17967249797969438746 12390115 104 17916881109575730304 12516196 113 18202563973199580833 12596602 18 17676486146985133592 12730499 353 17703794704642312862 12838862 33 18339627993934054607 13533116 47 17846220999924198958 13914758 101 14996276999066722413 14216079 64 11097846389939207144 14251764 18 18040716982561268685 15131766 46 16083360997686284422 15183329 4 18187090554831425380 15849732 13 18408044026144432140 173720 79 18186799171602175574 17980427 23 17822583737150984173 18608769 82 18342455988547190058 20281389 69 18409164407619672568 21049683 271 18411703218650111825 21150785 3 16845572028182296231 21365058 27 16271929324566186847 21521721 280 17918275363313010706 221357 26 16343706522049115408 22224240 67 18342455954588475731 23035841 295 10375872974211689415 23559900 14 17845928641093899208 249057 25 16733277789194223237 3178227 256 18338247041436144731 335352 9 18411417333252755831 3472631 163 18338804511422934884 34797466 226 17918000486128863620 350125 39 18410576201560752469 3545911 37 18344149190100550078 4325135 7 18334579048622492524 5104073 3 18265337200837065659 5207 217 18410857659151417349 53794403 172 18197775712442526768 5486654 2 18343305872354329438 550186 72 18410009893001577805 5758199 1 18202007616516733747 59682541 35 18410860997095614835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.6 20.1 2.06 0.9 13.28 0.13 -0.06 -6.09 -1.69 -1.15 0.41 1.16 -0.09 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.827 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 38 23 42 3 47 10 19 39 44 2 52 51 29 5 30 35 26 8 32 22 45 43 24 33 27 16 28 49 48 7 13 53 41 6 50 4 31 9 40 34 36 18 11 20 14 15 17 21 25 46 12 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 0.59 10 -0.14 11 0.41 12 -0.15 13 0.14 14 -0.15 15 -0.14 16 -0.15 17 0.51 18 0.14 19 -0.14 2 -0.71 20 0.14 21 0.47 22 -0.15 23 0.16 24 -0.15 25 0.16 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.87 30 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 -0.02 8 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 cation 1 3 donor 1 6 acceptor 3 1 4 8 cation 3 4 5 21 cation 5 1 2 8 9 13 rings 6 4 5 8 9 11 21 rings 6 6 19 22 23 24 25 rings 6 7 10 12 14 15 16 rings 25 0 0 0 0 0 0 0 1 5