13697754 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 27 28 28 28 9 27 24 45 24 27 6 8 12 7 10 9 11 9 13 16 17 18 19 15 29 14 30 15 24 31 20 32 21 33 22 34 23 35 25 36 25 37 26 38 26 39 40 41 28 42 43 44 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 -0.6515 -5.7098 -5.7601 -0.676 -0.9804 0.391 0.7149 -1.53 -0.4958 1.2781 2.0655 -1.7527 -2.9526 -3.6984 -3.0919 1.7129 1.684 2.7327 2.7058 2.5657 2.5367 4.0433 4.0164 -5.1559 2.9775 4.6851 -0.7426 -0.9117 -1.2532 -3.3986 -3.7072 1.4003 1.3487 2.2467 2.1985 2.9091 2.8577 4.5641 4.5162 3.6415 5.7055 -1.8025 -1.0409 -0.0223 -6.6882 -2.6056 1.6122 -0.5073 -3.0768 0.8848 0.7684 -0.5595 -0.3806 -1.2852 1.9061 -1.0486 2.0368 -0.4844 0.6299 1.9389 2.6082 2.2814 -1.1211 -1.4499 3.7005 3.3737 -1.5962 -1.9249 0.4855 4.0832 -1.9979 -3.4233 -4.848 2.9875 -1.4635 2.8216 2.3213 1.7376 -0.8118 -1.3998 4.2529 3.6718 -1.653 -2.2378 4.9336 -2.3677 -4.9395 -5.4852 -5.1749 1.5549 -0.5203 -0.646 0.2114 1.7559 -0.0472 -0.0472 -0.2248 -0.2268 -0.3381 0.1197 -0.2768 0.1011 -0.2581 -0.1145 0.0718 -0.9985 1.3952 -1.4987 0.8947 -0.8391 1.5544 -1.5493 0.8441 -0.1517 0.4373 -0.378 0.5837 0.1458 0.2418 -0.4014 0.2001 -1.9994 2.2748 -2.421 1.8553 -1.7089 2.5483 -2.5007 1.7561 0.5614 -0.4173 -0.4809 1.0253 -0.3983 -0.687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00D102DA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.4195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.827 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16606314669264409637 10930396 42 18194092181269953418 1100329 8 18410853265431957387 11578080 2 18046082693741309532 12236239 1 17822861845037176262 12788726 201 18122072996866232694 12930653 34 17835520792652590604 13140716 1 18411702097673307195 13149001 5 18410583894015809582 14022347 108 18338520721153305338 140371 6 18130240267588700670 14466204 15 18193552268581973777 14790565 3 18337681789000976876 14955137 171 18270404867072274543 15439362 3 18410289246290687956 15927050 60 18195527214672000390 1601671 61 18123469376063523149 17980427 23 17844217779678905446 1813 80 18199753544475353812 18681886 176 18411131399008378019 19319366 153 17676209031538073658 19591789 44 18194117417548276286 20028762 73 18272646853577564943 20600515 1 18270110207152418850 20642791 105 17683514053717063284 20642791 178 18191322501866770572 20642791 239 18044968803365159820 20691752 17 17895177948412881023 20775438 99 18128240380408010711 20905425 154 17981053225821509502 21033648 29 16915075336550082347 22311459 1 18338796685792054495 23366157 5 18261950860001053188 23558518 356 18194107736771411391 23559900 14 18413386535974559877 266924 87 17762335116769839190 283562 15 17907305347515075182 3178227 256 18337403643050805627 3380486 77 18191878833786752294 3411729 13 18340477967820184152 350125 39 18411139108765253245 469060 322 17979364058118049696 484989 97 18262818361790804227 5104073 3 18412552029084082425 59755656 215 18122344850551295380 7364860 26 18272369802084436988 9981440 41 17697016390864905016 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.77 8.75 5.6 1.2 9.75 0.68 0.12 -1.09 -1.19 -3.86 1.16 -1.09 0 1.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.594 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 6 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.21 10 0.05 11 0.05 12 -0.18 13 -0.11 14 0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.71 25 -0.15 26 -0.15 27 0.66 28 0.06 29 0.15 3 -0.57 30 0.15 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 -0.57 40 0.15 41 0.15 45 0.5 5 0.33 6 -0.2 7 -0.05 8 -0.2 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 24 anion 5 5 6 7 8 9 rings 6 10 16 17 20 21 25 rings 6 11 18 19 22 23 26 rings 6 5 8 12 13 14 15 rings 28 0 0 0 0 0 0 0 1 1