19792043 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 35 7 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 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 2 2 2 3 3 4 4 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 25 26 26 27 27 28 28 29 29 31 27 12 15 40 14 15 14 25 7 30 8 30 8 55 10 11 32 33 14 34 35 23 36 37 13 38 39 19 20 18 17 21 22 24 26 25 27 21 41 22 42 43 44 45 46 47 28 30 48 29 49 50 51 31 52 31 53 54 1 1 1 1 1 2 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 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 -3.1317 -2.6621 -2.9976 -4.4521 2.4964 1.6396 1.3614 0.818 -2.1199 -3.3281 -1.8638 -1.775 -0.3919 -3.6118 -3.2738 2.1747 3.5061 -4.117 0.1714 0.3281 1.4547 1.6113 -0.6894 3.722 -4.6835 4.589 -4.4188 5.0209 5.8879 2.631 6.1039 -1.2297 -2.2878 -3.1538 -4.217 -1.663 -2.7577 -2.1562 -1.7137 -2.6074 -0.3625 -0.0988 1.8804 2.1585 -0.861 -0.5427 0.2341 -5.3607 4.4412 -5.4022 -4.41 5.2116 6.7312 7.1152 0.939 2.7403 2.4139 0.0795 -1.1065 -2.4071 -0.6137 -2.6626 -1.6287 -3.044 -2.311 -4.3625 2.4698 2.0399 -1.0261 1.2112 1.2431 0.8307 1.263 2.522 1.1595 2.1235 0.7611 -5.1155 -0.2977 0.0615 1.5933 2.512 -0.6637 1.2272 -1.1111 0.0988 -2.4057 -3.2401 -2.0875 -2.9518 -4.1697 -4.995 1.879 3.5044 3.1715 3.2202 0.776 2.5117 0.0735 -5.3289 -6.0677 -4.5357 -0.0094 2.4765 2.4601 3.4162 -1.5377 1.8209 -0.1856 -3.5847 -3.0123 0.7007 0.9501 -0.5616 -0.6922 -1.7773 -1.358 -2.0154 0.6357 1.2228 1.3655 1.8167 1.4128 0.4875 0.2691 0.6648 0.2777 -0.8221 0.2312 2.2203 -0.1427 1.8463 0.7609 -0.5132 -1.1963 0.7154 -1.5692 -0.8664 0.3623 -0.9846 -0.4285 0.7021 -0.431 2.2823 1.1766 2.4257 1.3139 2.6587 2.1755 0.0295 -0.4074 3.143 -1.0651 2.487 -0.2989 1.2802 0.8522 -2.0417 1.3326 -2.0485 -0.9554 -1.4849 0.7029 -0.704 -1.366 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012E00AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.611 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.883 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17759795953811778441 108634 29 18272102599384219542 11135609 12 18337969989975270097 11434127 23 18341613702764154828 11828532 37 17320991162788623699 12156800 1 14394685924936892131 13402501 40 18271813479207414395 14251757 17 18409449155081797067 14251757 5 18335138755944378651 14725015 67 18121774195501242867 14787075 74 17203607090979460400 16067689 391 17126240908816298414 16067689 68 17315322970214443488 16993438 75 18271242836688218511 17627616 140 18262512589820435075 19958102 18 18334285474670089718 20764821 26 18340487768618873587 21033650 10 17024603178840876636 22393880 68 18187634829971768016 23559900 14 18201427095293637233 25019877 29 13984958294562297497 3493558 16 16740310514689334108 35225 105 17825918641838810799 46194498 28 18261669380677141237 463206 1 17774430720139087311 469060 322 17605866752948361555 508706 21 18338229500542417567 57527295 17 17844504645098763317 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 609.04 11.23 4.95 2.16 8.65 6.84 0.54 -3.26 3.25 -4.88 -0.5 -1.15 -1.07 3.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1301.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 3 5 35 24 71 78 47 77 34 57 80 12 42 63 67 56 32 17 62 29 44 76 38 81 55 41 69 6 50 31 66 59 9 65 22 48 64 74 70 73 18 23 10 19 49 4 68 26 43 39 82 36 75 83 72 46 53 7 37 30 61 15 54 14 51 2 79 21 40 52 25 33 60 8 28 13 16 20 58 45 27 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.23 10 0.14 12 0.51 13 -0.14 14 0.48 15 0.41 18 -0.14 19 -0.15 2 -0.87 20 -0.15 21 -0.15 22 -0.15 24 0.05 25 0.16 26 -0.15 27 0.37 28 -0.15 29 -0.15 3 -0.62 30 0.46 31 -0.15 4 -0.62 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.71 52 0.15 53 0.15 54 0.15 55 0.27 6 -0.23 7 0.57 8 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 hydrophobe 1 2 donor 1 23 hydrophobe 3 2 3 15 cation 3 3 4 14 cation 3 5 6 30 cation 5 5 6 7 8 30 rings 6 13 16 19 20 21 22 rings 6 17 24 26 28 29 31 rings 6 3 4 14 15 18 25 rings 31 0 0 0 0 0 0 0 1 12