COMPND HMDB0302113 HETATM 1 C1 UNL 1 -12.928 2.370 0.776 1.00 0.00 C HETATM 2 C2 UNL 1 -11.594 2.833 1.332 1.00 0.00 C HETATM 3 C3 UNL 1 -10.839 1.652 1.877 1.00 0.00 C HETATM 4 C4 UNL 1 -10.561 0.609 0.803 1.00 0.00 C HETATM 5 C5 UNL 1 -9.811 -0.502 1.491 1.00 0.00 C HETATM 6 C6 UNL 1 -9.424 -1.639 0.614 1.00 0.00 C HETATM 7 C7 UNL 1 -8.529 -1.282 -0.524 1.00 0.00 C HETATM 8 C8 UNL 1 -7.212 -0.680 -0.072 1.00 0.00 C HETATM 9 C9 UNL 1 -6.430 -0.385 -1.326 1.00 0.00 C HETATM 10 C10 UNL 1 -5.055 0.239 -1.040 1.00 0.00 C HETATM 11 C11 UNL 1 -4.280 -0.727 -0.224 1.00 0.00 C HETATM 12 C12 UNL 1 -2.873 -0.178 0.116 1.00 0.00 C HETATM 13 C13 UNL 1 -2.146 0.032 -1.153 1.00 0.00 C HETATM 14 C14 UNL 1 -0.801 0.597 -1.202 1.00 0.00 C HETATM 15 C15 UNL 1 0.338 -0.020 -0.474 1.00 0.00 C HETATM 16 C16 UNL 1 0.236 0.136 0.995 1.00 0.00 C HETATM 17 C17 UNL 1 1.321 -0.468 1.806 1.00 0.00 C HETATM 18 C18 UNL 1 1.431 -1.915 1.857 1.00 0.00 C HETATM 19 C19 UNL 1 1.671 -2.689 0.637 1.00 0.00 C HETATM 20 C20 UNL 1 2.963 -2.246 -0.049 1.00 0.00 C HETATM 21 C21 UNL 1 3.134 -3.050 -1.280 1.00 0.00 C HETATM 22 C22 UNL 1 4.343 -2.792 -2.067 1.00 0.00 C HETATM 23 C23 UNL 1 4.575 -1.495 -2.692 1.00 0.00 C HETATM 24 C24 UNL 1 4.749 -0.269 -1.948 1.00 0.00 C HETATM 25 O1 UNL 1 3.860 0.548 -1.827 1.00 0.00 O HETATM 26 C25 UNL 1 6.055 0.097 -1.266 1.00 0.00 C HETATM 27 C26 UNL 1 5.913 0.085 0.221 1.00 0.00 C HETATM 28 C27 UNL 1 7.121 0.401 0.986 1.00 0.00 C HETATM 29 C28 UNL 1 7.789 1.698 0.916 1.00 0.00 C HETATM 30 C29 UNL 1 8.349 2.219 -0.342 1.00 0.00 C HETATM 31 C30 UNL 1 9.378 1.369 -1.009 1.00 0.00 C HETATM 32 C31 UNL 1 10.602 1.081 -0.214 1.00 0.00 C HETATM 33 C32 UNL 1 11.369 2.319 0.185 1.00 0.00 C HETATM 34 C33 UNL 1 12.603 1.927 0.975 1.00 0.00 C HETATM 35 H1 UNL 1 -13.352 1.645 1.526 1.00 0.00 H HETATM 36 H2 UNL 1 -13.626 3.239 0.807 1.00 0.00 H HETATM 37 H3 UNL 1 -12.833 1.942 -0.225 1.00 0.00 H HETATM 38 H4 UNL 1 -10.967 3.263 0.503 1.00 0.00 H HETATM 39 H5 UNL 1 -11.740 3.607 2.096 1.00 0.00 H HETATM 40 H6 UNL 1 -9.894 1.968 2.364 1.00 0.00 H HETATM 41 H7 UNL 1 -11.448 1.189 2.686 1.00 0.00 H HETATM 42 H8 UNL 1 -10.012 1.111 0.006 1.00 0.00 H HETATM 43 H9 UNL 1 -11.552 0.284 0.410 1.00 0.00 H HETATM 44 H10 UNL 1 -10.511 -0.910 2.266 1.00 0.00 H HETATM 45 H11 UNL 1 -8.965 -0.049 2.043 1.00 0.00 H HETATM 46 H12 UNL 1 -9.064 -2.455 1.249 1.00 0.00 H HETATM 47 H13 UNL 1 -10.377 -2.023 0.151 1.00 0.00 H HETATM 48 H14 UNL 1 -9.054 -0.669 -1.265 1.00 0.00 H HETATM 49 H15 UNL 1 -8.257 -2.245 -1.042 1.00 0.00 H HETATM 50 H16 UNL 1 -6.642 -1.437 0.512 1.00 0.00 H HETATM 51 H17 UNL 1 -7.331 0.187 0.579 1.00 0.00 H HETATM 52 H18 UNL 1 -6.183 -1.341 -1.872 1.00 0.00 H HETATM 53 H19 UNL 1 -7.002 0.212 -2.063 1.00 0.00 H HETATM 54 H20 UNL 1 -4.640 0.394 -2.069 1.00 0.00 H HETATM 55 H21 UNL 1 -5.193 1.205 -0.532 1.00 0.00 H HETATM 56 H22 UNL 1 -4.046 -1.677 -0.796 1.00 0.00 H HETATM 57 H23 UNL 1 -4.731 -0.953 0.748 1.00 0.00 H HETATM 58 H24 UNL 1 -2.996 0.678 0.774 1.00 0.00 H HETATM 59 H25 UNL 1 -2.431 -1.095 0.645 1.00 0.00 H HETATM 60 H26 UNL 1 -2.779 0.691 -1.837 1.00 0.00 H HETATM 61 H27 UNL 1 -2.117 -0.986 -1.672 1.00 0.00 H HETATM 62 H28 UNL 1 -0.489 0.599 -2.300 1.00 0.00 H HETATM 63 H29 UNL 1 -0.822 1.713 -0.982 1.00 0.00 H HETATM 64 H30 UNL 1 1.295 0.504 -0.850 1.00 0.00 H HETATM 65 H31 UNL 1 0.471 -1.046 -0.834 1.00 0.00 H HETATM 66 H32 UNL 1 0.330 1.285 1.235 1.00 0.00 H HETATM 67 H33 UNL 1 -0.762 -0.057 1.439 1.00 0.00 H HETATM 68 H34 UNL 1 1.301 -0.035 2.877 1.00 0.00 H HETATM 69 H35 UNL 1 2.305 -0.003 1.436 1.00 0.00 H HETATM 70 H36 UNL 1 0.539 -2.379 2.433 1.00 0.00 H HETATM 71 H37 UNL 1 2.264 -2.151 2.638 1.00 0.00 H HETATM 72 H38 UNL 1 1.962 -3.772 1.034 1.00 0.00 H HETATM 73 H39 UNL 1 0.852 -2.921 -0.025 1.00 0.00 H HETATM 74 H40 UNL 1 3.802 -2.523 0.660 1.00 0.00 H HETATM 75 H41 UNL 1 2.959 -1.178 -0.236 1.00 0.00 H HETATM 76 H42 UNL 1 2.231 -2.901 -1.957 1.00 0.00 H HETATM 77 H43 UNL 1 3.107 -4.164 -1.033 1.00 0.00 H HETATM 78 H44 UNL 1 4.367 -3.573 -2.909 1.00 0.00 H HETATM 79 H45 UNL 1 5.219 -3.108 -1.399 1.00 0.00 H HETATM 80 H46 UNL 1 3.741 -1.307 -3.457 1.00 0.00 H HETATM 81 H47 UNL 1 5.469 -1.602 -3.400 1.00 0.00 H HETATM 82 H48 UNL 1 6.846 -0.624 -1.573 1.00 0.00 H HETATM 83 H49 UNL 1 6.306 1.068 -1.672 1.00 0.00 H HETATM 84 H50 UNL 1 5.569 -0.978 0.467 1.00 0.00 H HETATM 85 H51 UNL 1 5.010 0.681 0.538 1.00 0.00 H HETATM 86 H52 UNL 1 7.834 -0.474 0.844 1.00 0.00 H HETATM 87 H53 UNL 1 6.841 0.255 2.096 1.00 0.00 H HETATM 88 H54 UNL 1 8.588 1.810 1.722 1.00 0.00 H HETATM 89 H55 UNL 1 7.025 2.478 1.261 1.00 0.00 H HETATM 90 H56 UNL 1 7.674 2.683 -1.063 1.00 0.00 H HETATM 91 H57 UNL 1 8.967 3.153 -0.003 1.00 0.00 H HETATM 92 H58 UNL 1 8.991 0.421 -1.430 1.00 0.00 H HETATM 93 H59 UNL 1 9.718 1.946 -1.922 1.00 0.00 H HETATM 94 H60 UNL 1 10.364 0.516 0.722 1.00 0.00 H HETATM 95 H61 UNL 1 11.311 0.479 -0.840 1.00 0.00 H HETATM 96 H62 UNL 1 11.692 2.907 -0.685 1.00 0.00 H HETATM 97 H63 UNL 1 10.778 2.994 0.852 1.00 0.00 H HETATM 98 H64 UNL 1 13.232 1.270 0.340 1.00 0.00 H HETATM 99 H65 UNL 1 13.174 2.869 1.150 1.00 0.00 H HETATM 100 H66 UNL 1 12.370 1.495 1.958 1.00 0.00 H CONECT 1 2 35 36 37 CONECT 2 3 38 39 CONECT 3 4 40 41 CONECT 4 5 42 43 CONECT 5 6 44 45 CONECT 6 7 46 47 CONECT 7 8 48 49 CONECT 8 9 50 51 CONECT 9 10 52 53 CONECT 10 11 54 55 CONECT 11 12 56 57 CONECT 12 13 58 59 CONECT 13 14 60 61 CONECT 14 15 62 63 CONECT 15 16 64 65 CONECT 16 17 66 67 CONECT 17 18 68 69 CONECT 18 19 70 71 CONECT 19 20 72 73 CONECT 20 21 74 75 CONECT 21 22 76 77 CONECT 22 23 78 79 CONECT 23 24 80 81 CONECT 24 25 25 26 CONECT 26 27 82 83 CONECT 27 28 84 85 CONECT 28 29 86 87 CONECT 29 30 88 89 CONECT 30 31 90 91 CONECT 31 32 92 93 CONECT 32 33 94 95 CONECT 33 34 96 97 CONECT 34 98 99 100 END