63762 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 7 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 13 6 7 10 8 9 12 11 13 16 11 14 8 26 27 9 28 29 30 31 32 33 11 34 35 36 37 38 15 15 18 17 19 20 21 39 22 40 23 41 24 42 22 43 44 25 45 25 46 47 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -3.2914 2.2 4.6684 -1.122 -0.3326 3.4969 2.2529 4.616 3.3711 1.1341 -0.1669 5.7335 -2.3888 -1.5493 -2.5965 -0.8529 -3.8114 -1.731 -0.2842 -1.1652 -3.9794 -2.9397 -0.0235 -0.9045 -0.3336 3.4645 3.73 2.4183 1.3256 4.4629 5.5684 3.4046 3.1375 1.3286 1.0561 5.5794 5.7983 6.7054 -4.6335 -0.9294 -0.0386 -1.6096 -4.9204 -3.0698 0.4214 -1.1457 -0.1303 -0.9615 0.4939 0.9997 -0.7378 1.4333 0.0978 0.4811 1.0105 1.3948 -0.3784 0.1478 1.8736 -0.2759 1.9792 1.1842 -2.1402 1.7598 3.3653 -2.5971 -3.0227 3.1416 3.9445 -3.9582 -4.3837 -4.8516 0.1733 -0.9466 -0.5397 0.8395 2.0302 0.6505 1.3181 2.4392 -1.4226 -0.3054 2.9186 1.8273 1.5474 1.152 4.0038 -1.9081 -2.6667 3.592 5.021 -4.3223 -5.0793 -5.9113 -0.7073 0.7704 -0.6473 0.1833 0.7523 1.3331 -0.6965 0.8198 -1.2097 1.2592 0.6879 -1.1351 -0.2325 0.3314 -0.1341 0.0206 -0.5251 0.4031 -1.1617 1.0473 -0.4481 0.0146 -1.32 0.8889 -0.2947 2.4267 1.0845 -1.0685 -1.1553 1.1987 1.2273 -2.3033 -0.962 1.0062 2.3509 -0.8429 -2.2279 -0.7488 -0.8926 0.767 -1.9652 1.9728 -0.7505 0.075 -2.2415 1.6874 -0.4178 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F91200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.9701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.553 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17689435314221506450 107951 10 18341902865584320742 11049842 53 18267295444600949394 11370993 70 18340488859513946196 11477941 20 17763200424527797404 12160290 23 18129941303125560778 12173636 292 18339350894701317836 12553582 1 17761489596961131058 12714826 92 17984433103027406218 12788726 201 18117273864190620426 13140716 1 17977942715430825515 13149001 5 17618188017503595271 13257819 37 18409737261266525407 133893 2 17623581838959641369 13540713 5 17482536509567943601 138480 1 17329709816884500843 14114211 68 18197230139414971665 14251757 5 18339647866273265380 14790565 3 18339088180943888713 15163728 17 18338245842576253692 15439362 3 17905609895852552268 15463212 79 18335412487337705920 15475509 35 12100985922341395661 16752209 62 18340190968871348289 16988056 13 16894256998691191628 1813 80 17477494573937965730 18785283 64 17903639583736585723 20101258 96 17832152992842236242 20511986 3 17823117052236815904 20775438 99 16760245764518843103 23366157 5 17759802546622734699 23557571 272 18056751259883327520 23559900 14 17839448995358296306 23576562 1 17257928196635810549 23598288 3 18187646963623209346 283562 15 18413669119701692561 3091708 16 9340742145840790699 4017518 198 17985253094422127278 4409770 3 18337957912300509759 458136 41 18125165935495845169 474 4 18118683206242885433 531348 171 18337123349691020700 6138700 20 17692811493914313330 7364860 26 17695052302446751963 9981440 41 18336825286701488537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.69 7.89 6.26 1.24 9.02 7.34 0.01 -11.1 1.8 -3.9 0.64 0.89 0.36 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.57 10 0.33 11 0.45 12 0.27 13 0.54 14 0.18 15 0.09 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 39 0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.63 6 0.27 7 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 3 cation 6 14 15 17 18 21 22 rings 6 16 19 20 23 24 25 rings 6 2 3 6 7 8 9 rings 6 4 5 11 13 14 15 rings 25 0 0 0 0 0 0 0 1 1