5328833 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 59 60 17 8 8 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 27 27 28 28 29 29 30 31 31 32 32 32 33 33 33 34 30 25 32 26 33 9 10 13 11 12 14 14 17 14 19 19 27 50 11 35 36 12 37 38 39 40 41 42 15 16 20 43 21 44 18 22 19 23 24 45 24 46 25 47 26 48 49 26 28 29 30 51 31 52 34 34 53 54 55 56 57 58 59 60 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 0.0538 4.8054 6.1689 -4.3043 -1.4279 0.6408 0.5646 2.5487 -3.5297 -3.5725 -2.1418 -2.2201 -5.6959 -0.0364 -6.4324 -6.4317 1.9848 2.6866 1.9107 -7.8264 -7.8257 2.727 4.0919 -8.5231 4.1247 4.8082 2.1829 1.3911 2.6074 1.0269 2.2436 5.1057 6.8409 1.4532 -4.0344 -3.4331 -4.1389 -3.4223 -1.6014 -2.2293 -1.708 -2.3668 -5.9229 -5.9206 -8.3699 -8.3683 2.2085 4.6497 -9.6085 3.3029 1.0638 3.2227 2.5753 4.1843 5.7333 5.6542 6.6003 7.9181 6.5693 1.1776 5.1771 -4.0734 -1.7238 -0.7645 -0.6893 -1.8101 0.5333 1.7549 -1.9355 0.4454 -1.9282 0.5108 -0.8005 -0.6524 -1.6243 -0.015 -1.782 -0.6015 0.5264 -1.6607 -0.0512 -2.9317 -0.584 -0.874 -2.9225 -1.7474 3.092 3.4339 4.0918 4.7627 5.4206 -4.9147 -1.4184 5.7561 -2.8627 -1.9405 1.3451 0.4548 -2.8064 -2.0289 1.4159 0.6076 -2.241 0.628 -2.2992 0.559 -3.861 0.3229 -0.9023 1.6515 2.6695 3.8454 6.1941 -5.2585 -4.3866 -5.786 -2.1601 -1.4444 -0.4162 6.7958 -2.1375 -0.5838 0.0005 0.0323 0.1039 -0.1244 0.4316 0.7594 0.4423 -0.3429 -0.2043 0.372 -0.0006 0.1387 0.8829 -0.919 -0.0921 0.2019 0.4554 0.8498 -0.9519 -0.3517 0.2326 -0.0675 -0.323 -0.0307 0.5385 -0.562 1.4191 -0.7798 1.2011 0.528 -1.2204 0.1017 0.1439 1.5351 -0.0726 -1.4295 0.1685 -1.2931 0.0239 1.4547 1.62 -1.6321 1.5401 -1.668 -0.5835 0.4515 -0.0932 1.4329 -1.2633 2.2809 1.8876 1.0086 1.2526 0.1599 -1.9885 -1.0343 -1.5669 -0.0556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00514FC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.9628 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18268147565796146106 10462674 369 18336270037814489300 11062273 29 18267592484296678196 11297750 10 18126833920863589986 11331351 85 17775288222690844820 11386260 185 18337942476910903957 12166972 35 18273496762874088843 12677640 9 18127131880015577137 12741549 16 17895185589893021572 13165053 371 18201717366605969952 13248334 5 18340205310300289376 13617811 41 18409453588406145836 13835254 42 18268431222969196656 13955234 65 18340487892855978953 14068700 675 18131634447974219913 14400156 413 18261104163128232916 14849402 71 18340495542493354785 15082195 135 17909526683188981975 15198563 99 18196671622532133404 15347591 1 17762899867639565810 15400415 2 17547006794611460241 15419008 47 18040429958940525637 15420108 30 17618202345768371256 15439362 3 18123470755054551896 16988056 13 18409445916434479964 19301679 30 18194111920671308498 19319366 153 17985545804410181265 1979834 28 18117835732234704693 20238998 120 18411699851057738740 21049683 271 18409174320430987980 21133410 127 17898278657605028325 21133410 230 18339909464985895328 23559900 14 18409725175767033739 23576562 1 18269559510087124726 24771293 8 17986654061213266882 24771750 20 18117852220360362428 249057 3 18342458166227906775 3103668 31 17974286521874115317 397830 11 17970634219894378515 4066623 53 18334861593521463684 4144715 1 18115310102986320425 4408954 87 16906959704035480817 4409770 3 17616533956662416928 6609424 69 18263343880729961549 6697151 62 18193531438481477863 9962374 69 18341885342740796735 9981440 41 17617936276173972840 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 664.93 18.66 7.96 1.11 40.31 12.68 0.22 -19.56 1.29 -15.31 0.36 -0.12 1.2 2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1441.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 64 44 88 42 89 66 18 81 74 57 49 32 59 4 35 45 61 70 77 23 7 62 53 15 75 58 73 8 33 76 83 68 71 50 87 27 52 80 28 39 46 72 25 90 47 9 51 56 78 10 36 55 63 16 24 6 82 5 84 86 14 65 54 41 37 19 17 48 12 26 40 30 13 29 38 21 11 67 91 3 22 43 60 31 85 20 69 2 34 93 79 92 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.18 10 0.37 11 0.37 12 0.37 13 0.1 14 0.72 15 -0.15 16 -0.15 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.1 28 -0.15 29 -0.15 3 -0.36 30 0.18 31 -0.15 32 0.28 33 0.28 34 -0.15 4 -0.84 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.62 60 0.15 7 -0.62 8 -0.6 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 8 donor 4 5 6 7 14 cation 6 13 15 16 20 21 24 rings 6 17 18 22 23 25 26 rings 6 27 28 29 30 31 34 rings 6 4 5 9 10 11 12 rings 6 6 7 14 17 18 19 rings 34 0 0 0 0 0 0 0 1 3