COMPND HMDB0303620 HETATM 1 O1 UNL 1 -5.173 -4.804 -0.479 1.00 0.00 O HETATM 2 C1 UNL 1 -4.869 -3.513 -0.865 1.00 0.00 C HETATM 3 C2 UNL 1 -4.342 -3.248 -2.109 1.00 0.00 C HETATM 4 C3 UNL 1 -4.041 -1.979 -2.492 1.00 0.00 C HETATM 5 O2 UNL 1 -3.502 -1.644 -3.744 1.00 0.00 O HETATM 6 C4 UNL 1 -4.278 -0.957 -1.601 1.00 0.00 C HETATM 7 C5 UNL 1 -4.810 -1.151 -0.326 1.00 0.00 C HETATM 8 C6 UNL 1 -5.095 -2.466 0.005 1.00 0.00 C HETATM 9 O3 UNL 1 -5.007 -0.054 0.491 1.00 0.00 O HETATM 10 C7 UNL 1 -5.616 1.103 -0.096 1.00 0.00 C HETATM 11 C8 UNL 1 -5.406 2.223 0.819 1.00 0.00 C HETATM 12 C9 UNL 1 -5.228 3.544 0.485 1.00 0.00 C HETATM 13 C10 UNL 1 -5.017 4.522 1.471 1.00 0.00 C HETATM 14 C11 UNL 1 -4.982 4.193 2.799 1.00 0.00 C HETATM 15 O4 UNL 1 -4.772 5.175 3.769 1.00 0.00 O HETATM 16 C12 UNL 1 -5.159 2.877 3.149 1.00 0.00 C HETATM 17 O5 UNL 1 -5.117 2.584 4.512 1.00 0.00 O HETATM 18 C13 UNL 1 -5.363 1.933 2.194 1.00 0.00 C HETATM 19 C14 UNL 1 -5.197 1.319 -1.505 1.00 0.00 C HETATM 20 O6 UNL 1 -6.305 0.876 -2.306 1.00 0.00 O HETATM 21 C15 UNL 1 -3.996 0.487 -1.912 1.00 0.00 C HETATM 22 C16 UNL 1 -2.689 0.949 -1.459 1.00 0.00 C HETATM 23 C17 UNL 1 -2.272 2.260 -1.524 1.00 0.00 C HETATM 24 O7 UNL 1 -3.099 3.226 -2.026 1.00 0.00 O HETATM 25 C18 UNL 1 -1.024 2.643 -1.095 1.00 0.00 C HETATM 26 C19 UNL 1 -0.121 1.723 -0.577 1.00 0.00 C HETATM 27 O8 UNL 1 1.138 2.092 -0.140 1.00 0.00 O HETATM 28 C20 UNL 1 -0.507 0.430 -0.505 1.00 0.00 C HETATM 29 C21 UNL 1 -1.776 0.008 -0.931 1.00 0.00 C HETATM 30 O9 UNL 1 -2.033 -1.336 -0.794 1.00 0.00 O HETATM 31 C22 UNL 1 -1.682 -1.999 0.429 1.00 0.00 C HETATM 32 C23 UNL 1 -1.619 -3.482 0.167 1.00 0.00 C HETATM 33 C24 UNL 1 -1.023 -4.005 -0.952 1.00 0.00 C HETATM 34 C25 UNL 1 -0.996 -5.375 -1.109 1.00 0.00 C HETATM 35 C26 UNL 1 -1.537 -6.262 -0.204 1.00 0.00 C HETATM 36 O10 UNL 1 -1.491 -7.648 -0.396 1.00 0.00 O HETATM 37 C27 UNL 1 -2.127 -5.700 0.904 1.00 0.00 C HETATM 38 O11 UNL 1 -2.696 -6.555 1.863 1.00 0.00 O HETATM 39 C28 UNL 1 -2.172 -4.337 1.095 1.00 0.00 C HETATM 40 C29 UNL 1 -0.358 -1.499 0.988 1.00 0.00 C HETATM 41 O12 UNL 1 0.386 -2.645 1.267 1.00 0.00 O HETATM 42 C30 UNL 1 0.377 -0.677 -0.025 1.00 0.00 C HETATM 43 C31 UNL 1 1.742 -0.311 0.236 1.00 0.00 C HETATM 44 C32 UNL 1 2.295 -0.165 1.487 1.00 0.00 C HETATM 45 O13 UNL 1 1.510 -0.373 2.636 1.00 0.00 O HETATM 46 C33 UNL 1 3.619 0.185 1.646 1.00 0.00 C HETATM 47 C34 UNL 1 4.436 0.402 0.538 1.00 0.00 C HETATM 48 C35 UNL 1 3.898 0.260 -0.726 1.00 0.00 C HETATM 49 C36 UNL 1 2.577 -0.089 -0.864 1.00 0.00 C HETATM 50 O14 UNL 1 2.051 -0.228 -2.164 1.00 0.00 O HETATM 51 C37 UNL 1 4.733 0.491 -1.932 1.00 0.00 C HETATM 52 C38 UNL 1 5.879 1.432 -1.540 1.00 0.00 C HETATM 53 O15 UNL 1 5.376 2.653 -1.161 1.00 0.00 O HETATM 54 C39 UNL 1 6.616 0.807 -0.401 1.00 0.00 C HETATM 55 C40 UNL 1 7.803 1.625 -0.045 1.00 0.00 C HETATM 56 C41 UNL 1 7.638 2.795 0.647 1.00 0.00 C HETATM 57 C42 UNL 1 8.723 3.573 0.983 1.00 0.00 C HETATM 58 C43 UNL 1 10.004 3.208 0.639 1.00 0.00 C HETATM 59 O16 UNL 1 11.089 4.003 0.985 1.00 0.00 O HETATM 60 C44 UNL 1 10.141 2.014 -0.063 1.00 0.00 C HETATM 61 O17 UNL 1 11.429 1.623 -0.423 1.00 0.00 O HETATM 62 C45 UNL 1 9.065 1.226 -0.407 1.00 0.00 C HETATM 63 O18 UNL 1 5.776 0.755 0.728 1.00 0.00 O HETATM 64 H1 UNL 1 -6.101 -5.188 -0.661 1.00 0.00 H HETATM 65 H2 UNL 1 -4.157 -4.046 -2.804 1.00 0.00 H HETATM 66 H3 UNL 1 -3.292 -2.297 -4.464 1.00 0.00 H HETATM 67 H4 UNL 1 -5.514 -2.657 1.005 1.00 0.00 H HETATM 68 H5 UNL 1 -6.727 0.902 -0.079 1.00 0.00 H HETATM 69 H6 UNL 1 -5.254 3.876 -0.534 1.00 0.00 H HETATM 70 H7 UNL 1 -4.878 5.564 1.171 1.00 0.00 H HETATM 71 H8 UNL 1 -4.748 4.935 4.744 1.00 0.00 H HETATM 72 H9 UNL 1 -5.240 1.630 4.825 1.00 0.00 H HETATM 73 H10 UNL 1 -5.500 0.897 2.488 1.00 0.00 H HETATM 74 H11 UNL 1 -5.146 2.374 -1.781 1.00 0.00 H HETATM 75 H12 UNL 1 -7.079 1.351 -1.944 1.00 0.00 H HETATM 76 H13 UNL 1 -3.969 0.530 -3.040 1.00 0.00 H HETATM 77 H14 UNL 1 -2.857 4.189 -2.100 1.00 0.00 H HETATM 78 H15 UNL 1 -0.699 3.678 -1.146 1.00 0.00 H HETATM 79 H16 UNL 1 1.399 3.057 -0.203 1.00 0.00 H HETATM 80 H17 UNL 1 -2.498 -1.872 1.180 1.00 0.00 H HETATM 81 H18 UNL 1 -0.588 -3.345 -1.693 1.00 0.00 H HETATM 82 H19 UNL 1 -0.518 -5.806 -2.003 1.00 0.00 H HETATM 83 H20 UNL 1 -1.070 -8.076 -1.188 1.00 0.00 H HETATM 84 H21 UNL 1 -3.127 -6.153 2.674 1.00 0.00 H HETATM 85 H22 UNL 1 -2.660 -3.935 2.004 1.00 0.00 H HETATM 86 H23 UNL 1 -0.623 -0.941 1.912 1.00 0.00 H HETATM 87 H24 UNL 1 0.919 -2.856 0.452 1.00 0.00 H HETATM 88 H25 UNL 1 0.423 -1.360 -0.944 1.00 0.00 H HETATM 89 H26 UNL 1 1.912 -0.266 3.554 1.00 0.00 H HETATM 90 H27 UNL 1 4.032 0.294 2.656 1.00 0.00 H HETATM 91 H28 UNL 1 2.552 -0.097 -3.003 1.00 0.00 H HETATM 92 H29 UNL 1 4.180 1.059 -2.723 1.00 0.00 H HETATM 93 H30 UNL 1 5.149 -0.451 -2.300 1.00 0.00 H HETATM 94 H31 UNL 1 6.491 1.542 -2.454 1.00 0.00 H HETATM 95 H32 UNL 1 4.464 2.539 -0.774 1.00 0.00 H HETATM 96 H33 UNL 1 6.914 -0.220 -0.719 1.00 0.00 H HETATM 97 H34 UNL 1 6.643 3.149 0.955 1.00 0.00 H HETATM 98 H35 UNL 1 8.575 4.512 1.539 1.00 0.00 H HETATM 99 H36 UNL 1 12.012 3.738 0.740 1.00 0.00 H HETATM 100 H37 UNL 1 11.563 0.748 -0.943 1.00 0.00 H HETATM 101 H38 UNL 1 9.211 0.283 -0.966 1.00 0.00 H CONECT 1 2 64 CONECT 2 3 3 8 CONECT 3 4 65 CONECT 4 5 6 6 CONECT 5 66 CONECT 6 7 21 CONECT 7 8 8 9 CONECT 8 67 CONECT 9 10 CONECT 10 11 19 68 CONECT 11 12 12 18 CONECT 12 13 69 CONECT 13 14 14 70 CONECT 14 15 16 CONECT 15 71 CONECT 16 17 18 18 CONECT 17 72 CONECT 18 73 CONECT 19 20 21 74 CONECT 20 75 CONECT 21 22 76 CONECT 22 23 23 29 CONECT 23 24 25 CONECT 24 77 CONECT 25 26 26 78 CONECT 26 27 28 CONECT 27 79 CONECT 28 29 29 42 CONECT 29 30 CONECT 30 31 CONECT 31 32 40 80 CONECT 32 33 33 39 CONECT 33 34 81 CONECT 34 35 35 82 CONECT 35 36 37 CONECT 36 83 CONECT 37 38 39 39 CONECT 38 84 CONECT 39 85 CONECT 40 41 42 86 CONECT 41 87 CONECT 42 43 88 CONECT 43 44 44 49 CONECT 44 45 46 CONECT 45 89 CONECT 46 47 47 90 CONECT 47 48 63 CONECT 48 49 49 51 CONECT 49 50 CONECT 50 91 CONECT 51 52 92 93 CONECT 52 53 54 94 CONECT 53 95 CONECT 54 55 63 96 CONECT 55 56 56 62 CONECT 56 57 97 CONECT 57 58 58 98 CONECT 58 59 60 CONECT 59 99 CONECT 60 61 62 62 CONECT 61 100 CONECT 62 101 END