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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -4.8491 4.2134 6.1743 -0.144 -2.9208 0.5216 2.8524 -1.0163 -0.7252 -2.3289 -2.0284 0.8809 1.19 -4.2944 2.196 1.5499 0.5227 0.2806 3.1764 -5.259 2.5466 -4.7747 4.5044 1.4349 0.9181 3.8814 4.8612 -6.6246 -6.1402 -7.0651 -4.7038 4.2513 6.9185 -1.2206 -0.5339 -0.0308 -0.927 -2.9931 -2.1449 -1.808 -2.5009 2.1197 0.2295 -0.3981 -0.6738 0.0432 1.798 -4.0856 5.2851 2.3651 0.9366 1.6867 1.8807 1.0787 0.2645 -7.351 -6.4836 -8.1283 -3.963 -5.6651 -4.3572 4.536 3.2647 4.9939 6.9438 7.9427 6.4879 -1.6735 -3.3684 -1.4102 -0.8071 -0.6705 1.4237 1.9911 -0.8345 -1.4759 -0.1186 -0.7774 0.1263 3.7377 -0.4871 -0.314 2.2601 4.1598 4.1265 0.6862 -0.9893 -1.6753 0.2155 0.2844 3.9986 3.861 -2.0484 -1.0673 -0.7997 0.4051 -0.1023 -3.086 -4.0118 -1.5588 -1.8775 -0.3646 -1.479 -2.5244 -0.1985 0.9525 0.2252 -1.3588 4.3157 5.2152 3.5873 3.588 5.1957 -2.4587 0.6382 1.0389 4.56 4.3769 2.9484 4.3745 2.7918 4.2277 -1.1912 0.9508 0.0463 -3.3306 -3.5492 -3.4837 -5.0563 -3.983 -3.5376 -0.6148 -1.8388 -2.3488 -1.6883 0.1195 0.3269 -0.2691 0.1232 -0.1803 0.0481 -1.4463 0.8954 -1.109 1.2885 -0.16 -0.0883 0.3238 -0.0395 -0.0736 -1.4173 1.0998 0.0648 -0.583 -0.0208 1.4545 0.1871 -2.6278 2.4587 0.1024 0.2064 -0.3704 1.6669 0.7545 -1.5584 1.3923 -0.8805 -1.7182 -2.3116 1.7437 0.6427 -1.9743 -0.9563 1.6759 2.0896 0.0106 -1.3533 -1.585 1.0442 1.0363 -0.1087 2.1818 0.2705 -2.4949 -3.5261 -2.8041 2.547 2.6272 3.2568 -1.0773 2.541 0.9194 -0.7905 -1.3142 -2.5161 1.2397 1.8656 2.0416 -1.4341 -0.6195 -1.504 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000F0B8400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 150.3188 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.083 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17757841400084120106 10673678 19 16952558989785796108 10688039 33 18187930521622147924 10763959 59 18259980488273087445 11331351 85 18059584537690721796 11456790 92 18337687334689850449 11991303 11 17177718848773615940 12107183 9 18271251530487405065 12166972 35 18413110580405676705 12236239 1 17847061103278389310 12422481 6 17772758160615029563 12516196 113 18410855438896470802 12788726 201 18190174590874333426 13540713 5 17901111816170799786 13590594 115 18408886205303124561 13692114 37 17192075159308004737 13726171 33 14129327448074909447 13782708 43 17530956973739363403 14068700 675 18131072631839527680 14681490 219 18262236608227669434 14849402 71 18269276940062798353 14955137 171 18272934955218437582 15021287 119 18411704292417601371 15082195 135 17828478407675940831 15183329 4 18413102849491196767 15347590 135 18339625760820522530 15419008 47 17531245046212628389 15775530 1 17609510667015237746 15849732 13 17846780697727261207 16993438 75 18047188558407406085 17492 89 17975973160285443114 17980427 23 17704070707624602765 17980427 26 17555998527272003212 1813 80 18340498772024081014 19301679 30 18124598583048393050 20642791 178 17683811278307816964 21033648 29 17386552679199389717 21049683 271 18261117396027986140 21478907 32 18191866726099533890 21641784 216 18042986298101108916 21792961 116 17749108847398737610 22033318 11 18124906498455390465 23559900 14 18190739924149325905 24771293 8 18271516602973423904 249057 25 18130796694225336273 249057 3 18343301470909695479 283562 15 18264208003038800514 345986 75 18264758870848396010 4015057 19 18336545036123065339 4073 2 18261959664362770139 513532 50 17416983900580673852 5219985 9 18409448064360635268 57724786 102 17823707550057642085 67856867 119 18058445577373608737 6823239 73 15357981221921933085 9981440 41 17405133514563996553 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.59 15.27 5.2 1.74 12.6 5.23 0.15 -13.59 -1.02 -6.02 0.21 1.02 1.25 -2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1366.16 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 25 28 34 21 30 24 18 40 11 31 17 6 4 29 47 5 26 15 13 43 8 22 46 38 42 35 19 9 48 16 45 20 49 27 44 36 14 7 23 33 32 39 37 3 41 12 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.14 14 0.1 16 0.48 19 0.31 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 33 0.28 4 -0.84 47 0.15 48 0.15 49 0.15 5 -0.84 56 0.15 57 0.15 58 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 16 cation 6 14 20 22 28 29 30 rings 6 15 19 21 23 26 27 rings 6 4 5 8 9 10 11 rings 6 6 7 12 15 16 19 rings 33 0 0 0 0 0 0 0 1 3