COMPND HMDB0030581 HETATM 1 O1 UNL 1 4.028 2.896 -0.341 1.00 0.00 O HETATM 2 C1 UNL 1 4.598 1.912 -0.821 1.00 0.00 C HETATM 3 C2 UNL 1 6.022 1.907 -1.146 1.00 0.00 C HETATM 4 C3 UNL 1 6.808 2.940 -0.948 1.00 0.00 C HETATM 5 C4 UNL 1 8.222 3.012 -1.243 1.00 0.00 C HETATM 6 C5 UNL 1 8.883 1.942 -1.795 1.00 0.00 C HETATM 7 C6 UNL 1 10.253 2.010 -2.075 1.00 0.00 C HETATM 8 C7 UNL 1 10.947 3.161 -1.795 1.00 0.00 C HETATM 9 O2 UNL 1 12.305 3.284 -2.051 1.00 0.00 O HETATM 10 C8 UNL 1 10.305 4.243 -1.244 1.00 0.00 C HETATM 11 C9 UNL 1 8.940 4.146 -0.975 1.00 0.00 C HETATM 12 O3 UNL 1 3.874 0.767 -1.064 1.00 0.00 O HETATM 13 C10 UNL 1 2.493 0.596 -0.807 1.00 0.00 C HETATM 14 C11 UNL 1 2.098 -0.824 -1.191 1.00 0.00 C HETATM 15 O4 UNL 1 0.767 -1.002 -0.945 1.00 0.00 O HETATM 16 C12 UNL 1 0.473 -2.058 -0.075 1.00 0.00 C HETATM 17 O5 UNL 1 -0.793 -2.179 0.198 1.00 0.00 O HETATM 18 C13 UNL 1 -2.044 -2.325 0.472 1.00 0.00 C HETATM 19 C14 UNL 1 -2.840 -1.126 0.430 1.00 0.00 C HETATM 20 C15 UNL 1 -4.185 -1.120 0.709 1.00 0.00 C HETATM 21 C16 UNL 1 -4.927 0.042 0.665 1.00 0.00 C HETATM 22 O6 UNL 1 -4.398 1.188 0.356 1.00 0.00 O HETATM 23 C17 UNL 1 -3.712 2.229 0.022 1.00 0.00 C HETATM 24 O7 UNL 1 -3.804 3.244 0.991 1.00 0.00 O HETATM 25 C18 UNL 1 -4.222 4.452 0.513 1.00 0.00 C HETATM 26 C19 UNL 1 -4.471 5.354 1.728 1.00 0.00 C HETATM 27 O8 UNL 1 -4.901 6.590 1.196 1.00 0.00 O HETATM 28 C20 UNL 1 -5.605 4.265 -0.123 1.00 0.00 C HETATM 29 O9 UNL 1 -6.420 3.550 0.722 1.00 0.00 O HETATM 30 C21 UNL 1 -5.358 3.490 -1.408 1.00 0.00 C HETATM 31 O10 UNL 1 -6.397 2.670 -1.771 1.00 0.00 O HETATM 32 C22 UNL 1 -4.009 2.826 -1.364 1.00 0.00 C HETATM 33 O11 UNL 1 -3.970 1.788 -2.270 1.00 0.00 O HETATM 34 C23 UNL 1 -6.292 -0.033 0.967 1.00 0.00 C HETATM 35 C24 UNL 1 -6.838 -1.235 1.289 1.00 0.00 C HETATM 36 O12 UNL 1 -8.215 -1.300 1.591 1.00 0.00 O HETATM 37 C25 UNL 1 -6.115 -2.398 1.337 1.00 0.00 C HETATM 38 C26 UNL 1 -4.752 -2.308 1.034 1.00 0.00 C HETATM 39 O13 UNL 1 -4.045 -3.396 1.074 1.00 0.00 O1+ HETATM 40 C27 UNL 1 -2.723 -3.452 0.807 1.00 0.00 C HETATM 41 C28 UNL 1 -2.119 -4.751 0.909 1.00 0.00 C HETATM 42 C29 UNL 1 -2.760 -5.724 1.684 1.00 0.00 C HETATM 43 C30 UNL 1 -2.277 -7.011 1.773 1.00 0.00 C HETATM 44 C31 UNL 1 -1.142 -7.399 1.104 1.00 0.00 C HETATM 45 O14 UNL 1 -0.682 -8.707 1.219 1.00 0.00 O HETATM 46 C32 UNL 1 -0.503 -6.456 0.339 1.00 0.00 C HETATM 47 O15 UNL 1 0.638 -6.826 -0.341 1.00 0.00 O HETATM 48 C33 UNL 1 -1.009 -5.143 0.255 1.00 0.00 C HETATM 49 C34 UNL 1 1.211 -1.635 1.247 1.00 0.00 C HETATM 50 O16 UNL 1 0.847 -2.525 2.272 1.00 0.00 O HETATM 51 C35 UNL 1 2.676 -1.826 0.987 1.00 0.00 C HETATM 52 O17 UNL 1 3.111 -3.055 1.506 1.00 0.00 O HETATM 53 C36 UNL 1 3.014 -1.791 -0.474 1.00 0.00 C HETATM 54 O18 UNL 1 4.325 -1.279 -0.605 1.00 0.00 O HETATM 55 H1 UNL 1 6.479 1.025 -1.571 1.00 0.00 H HETATM 56 H2 UNL 1 6.321 3.824 -0.513 1.00 0.00 H HETATM 57 H3 UNL 1 8.420 1.002 -2.047 1.00 0.00 H HETATM 58 H4 UNL 1 10.792 1.179 -2.510 1.00 0.00 H HETATM 59 H5 UNL 1 12.937 3.010 -1.299 1.00 0.00 H HETATM 60 H6 UNL 1 10.864 5.153 -1.027 1.00 0.00 H HETATM 61 H7 UNL 1 8.424 5.007 -0.534 1.00 0.00 H HETATM 62 H8 UNL 1 2.287 0.811 0.247 1.00 0.00 H HETATM 63 H9 UNL 1 1.897 1.291 -1.432 1.00 0.00 H HETATM 64 H10 UNL 1 2.273 -0.934 -2.285 1.00 0.00 H HETATM 65 H11 UNL 1 1.103 -2.922 -0.403 1.00 0.00 H HETATM 66 H12 UNL 1 -2.350 -0.225 0.169 1.00 0.00 H HETATM 67 H13 UNL 1 -2.592 2.042 -0.041 1.00 0.00 H HETATM 68 H14 UNL 1 -3.550 4.953 -0.196 1.00 0.00 H HETATM 69 H15 UNL 1 -3.570 5.482 2.330 1.00 0.00 H HETATM 70 H16 UNL 1 -5.319 4.915 2.299 1.00 0.00 H HETATM 71 H17 UNL 1 -4.962 7.291 1.916 1.00 0.00 H HETATM 72 H18 UNL 1 -6.005 5.276 -0.360 1.00 0.00 H HETATM 73 H19 UNL 1 -5.939 3.156 1.489 1.00 0.00 H HETATM 74 H20 UNL 1 -5.281 4.271 -2.223 1.00 0.00 H HETATM 75 H21 UNL 1 -6.736 2.840 -2.676 1.00 0.00 H HETATM 76 H22 UNL 1 -3.181 3.520 -1.590 1.00 0.00 H HETATM 77 H23 UNL 1 -4.815 1.657 -2.736 1.00 0.00 H HETATM 78 H24 UNL 1 -6.905 0.874 0.939 1.00 0.00 H HETATM 79 H25 UNL 1 -8.819 -1.476 0.776 1.00 0.00 H HETATM 80 H26 UNL 1 -6.536 -3.357 1.590 1.00 0.00 H HETATM 81 H27 UNL 1 -3.647 -5.420 2.209 1.00 0.00 H HETATM 82 H28 UNL 1 -2.802 -7.735 2.383 1.00 0.00 H HETATM 83 H29 UNL 1 0.155 -8.990 0.727 1.00 0.00 H HETATM 84 H30 UNL 1 1.175 -6.217 -0.923 1.00 0.00 H HETATM 85 H31 UNL 1 -0.470 -4.511 -0.400 1.00 0.00 H HETATM 86 H32 UNL 1 0.914 -0.621 1.541 1.00 0.00 H HETATM 87 H33 UNL 1 0.043 -2.163 2.755 1.00 0.00 H HETATM 88 H34 UNL 1 3.263 -1.007 1.493 1.00 0.00 H HETATM 89 H35 UNL 1 2.822 -3.802 0.921 1.00 0.00 H HETATM 90 H36 UNL 1 3.039 -2.769 -0.972 1.00 0.00 H HETATM 91 H37 UNL 1 4.959 -2.051 -0.570 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 12 CONECT 3 4 4 55 CONECT 4 5 56 CONECT 5 6 6 11 CONECT 6 7 57 CONECT 7 8 8 58 CONECT 8 9 10 CONECT 9 59 CONECT 10 11 11 60 CONECT 11 61 CONECT 12 13 CONECT 13 14 62 63 CONECT 14 15 53 64 CONECT 15 16 CONECT 16 17 49 65 CONECT 17 18 CONECT 18 19 19 40 CONECT 19 20 66 CONECT 20 21 21 38 CONECT 21 22 34 CONECT 22 23 CONECT 23 24 32 67 CONECT 24 25 CONECT 25 26 28 68 CONECT 26 27 69 70 CONECT 27 71 CONECT 28 29 30 72 CONECT 29 73 CONECT 30 31 32 74 CONECT 31 75 CONECT 32 33 76 CONECT 33 77 CONECT 34 35 35 78 CONECT 35 36 37 CONECT 36 79 CONECT 37 38 38 80 CONECT 38 39 CONECT 39 40 40 CONECT 40 41 CONECT 41 42 42 48 CONECT 42 43 81 CONECT 43 44 44 82 CONECT 44 45 46 CONECT 45 83 CONECT 46 47 48 48 CONECT 47 84 CONECT 48 85 CONECT 49 50 51 86 CONECT 50 87 CONECT 51 52 53 88 CONECT 52 89 CONECT 53 54 90 CONECT 54 91 END