COMPND HMDB0037649 HETATM 1 O1 UNL 1 5.787 -1.381 -1.479 1.00 0.00 O HETATM 2 C1 UNL 1 5.757 -0.297 -0.837 1.00 0.00 C HETATM 3 O2 UNL 1 4.478 0.235 -0.633 1.00 0.00 O HETATM 4 C2 UNL 1 3.317 -0.409 -1.119 1.00 0.00 C HETATM 5 C3 UNL 1 2.610 0.525 -2.071 1.00 0.00 C HETATM 6 C4 UNL 1 1.201 0.146 -2.282 1.00 0.00 C HETATM 7 C5 UNL 1 0.589 0.468 -3.468 1.00 0.00 C HETATM 8 O3 UNL 1 1.245 1.151 -4.473 1.00 0.00 O HETATM 9 C6 UNL 1 -0.746 0.105 -3.694 1.00 0.00 C HETATM 10 C7 UNL 1 -1.469 -0.575 -2.747 1.00 0.00 C HETATM 11 O4 UNL 1 -2.783 -0.957 -2.917 1.00 0.00 O HETATM 12 C8 UNL 1 -0.864 -0.905 -1.545 1.00 0.00 C HETATM 13 C9 UNL 1 -1.541 -1.630 -0.486 1.00 0.00 C HETATM 14 C10 UNL 1 -1.645 -3.106 -0.691 1.00 0.00 C HETATM 15 C11 UNL 1 -1.180 -3.783 -1.773 1.00 0.00 C HETATM 16 O5 UNL 1 -0.549 -3.097 -2.795 1.00 0.00 O HETATM 17 C12 UNL 1 -1.353 -5.162 -1.818 1.00 0.00 C HETATM 18 C13 UNL 1 -1.982 -5.826 -0.789 1.00 0.00 C HETATM 19 O6 UNL 1 -2.150 -7.202 -0.845 1.00 0.00 O HETATM 20 C14 UNL 1 -2.460 -5.147 0.319 1.00 0.00 C HETATM 21 C15 UNL 1 -2.281 -3.794 0.346 1.00 0.00 C HETATM 22 O7 UNL 1 -2.716 -2.996 1.410 1.00 0.00 O HETATM 23 C16 UNL 1 -3.243 -1.717 1.253 1.00 0.00 C HETATM 24 C17 UNL 1 -4.737 -1.823 1.408 1.00 0.00 C HETATM 25 C18 UNL 1 -5.449 -0.913 2.155 1.00 0.00 C HETATM 26 C19 UNL 1 -6.811 -1.013 2.296 1.00 0.00 C HETATM 27 O8 UNL 1 -7.506 -0.066 3.065 1.00 0.00 O HETATM 28 C20 UNL 1 -7.478 -2.055 1.672 1.00 0.00 C HETATM 29 O9 UNL 1 -8.863 -2.152 1.819 1.00 0.00 O HETATM 30 C21 UNL 1 -6.804 -2.989 0.916 1.00 0.00 C HETATM 31 O10 UNL 1 -7.482 -4.047 0.283 1.00 0.00 O HETATM 32 C22 UNL 1 -5.437 -2.845 0.804 1.00 0.00 C HETATM 33 C23 UNL 1 -2.910 -1.140 -0.143 1.00 0.00 C HETATM 34 O11 UNL 1 -2.860 0.256 0.070 1.00 0.00 O HETATM 35 C24 UNL 1 -3.820 1.123 -0.441 1.00 0.00 C HETATM 36 O12 UNL 1 -4.750 0.568 -1.116 1.00 0.00 O HETATM 37 C25 UNL 1 -3.801 2.554 -0.242 1.00 0.00 C HETATM 38 C26 UNL 1 -4.821 3.316 -0.796 1.00 0.00 C HETATM 39 C27 UNL 1 -4.864 4.675 -0.645 1.00 0.00 C HETATM 40 O13 UNL 1 -5.877 5.437 -1.194 1.00 0.00 O HETATM 41 C28 UNL 1 -3.879 5.349 0.077 1.00 0.00 C HETATM 42 O14 UNL 1 -3.954 6.728 0.211 1.00 0.00 O HETATM 43 C29 UNL 1 -2.857 4.626 0.637 1.00 0.00 C HETATM 44 O15 UNL 1 -1.850 5.243 1.364 1.00 0.00 O HETATM 45 C30 UNL 1 -2.854 3.249 0.457 1.00 0.00 C HETATM 46 C31 UNL 1 0.460 -0.535 -1.342 1.00 0.00 C HETATM 47 O16 UNL 1 1.109 -0.842 -0.159 1.00 0.00 O HETATM 48 C32 UNL 1 2.482 -0.787 0.077 1.00 0.00 C HETATM 49 C33 UNL 1 2.829 0.068 1.262 1.00 0.00 C HETATM 50 C34 UNL 1 2.255 1.296 1.435 1.00 0.00 C HETATM 51 C35 UNL 1 2.534 2.127 2.501 1.00 0.00 C HETATM 52 O17 UNL 1 1.938 3.360 2.645 1.00 0.00 O HETATM 53 C36 UNL 1 3.453 1.681 3.448 1.00 0.00 C HETATM 54 O18 UNL 1 3.792 2.459 4.557 1.00 0.00 O HETATM 55 C37 UNL 1 4.037 0.444 3.282 1.00 0.00 C HETATM 56 O19 UNL 1 4.973 -0.076 4.195 1.00 0.00 O HETATM 57 C38 UNL 1 3.737 -0.373 2.199 1.00 0.00 C HETATM 58 C39 UNL 1 6.958 0.351 -0.344 1.00 0.00 C HETATM 59 C40 UNL 1 8.182 -0.232 -0.574 1.00 0.00 C HETATM 60 C41 UNL 1 9.362 0.355 -0.120 1.00 0.00 C HETATM 61 O20 UNL 1 10.580 -0.281 -0.382 1.00 0.00 O HETATM 62 C42 UNL 1 9.292 1.545 0.572 1.00 0.00 C HETATM 63 O21 UNL 1 10.494 2.108 1.014 1.00 0.00 O HETATM 64 C43 UNL 1 8.070 2.155 0.818 1.00 0.00 C HETATM 65 O22 UNL 1 8.055 3.334 1.509 1.00 0.00 O HETATM 66 C44 UNL 1 6.916 1.534 0.346 1.00 0.00 C HETATM 67 H1 UNL 1 3.651 -1.331 -1.649 1.00 0.00 H HETATM 68 H2 UNL 1 3.184 0.483 -3.019 1.00 0.00 H HETATM 69 H3 UNL 1 2.635 1.574 -1.713 1.00 0.00 H HETATM 70 H4 UNL 1 2.192 1.478 -4.459 1.00 0.00 H HETATM 71 H5 UNL 1 -1.215 0.368 -4.642 1.00 0.00 H HETATM 72 H6 UNL 1 -3.310 -0.753 -3.777 1.00 0.00 H HETATM 73 H7 UNL 1 -0.940 -1.522 0.454 1.00 0.00 H HETATM 74 H8 UNL 1 -0.209 -3.606 -3.591 1.00 0.00 H HETATM 75 H9 UNL 1 -0.975 -5.678 -2.689 1.00 0.00 H HETATM 76 H10 UNL 1 -2.975 -7.645 -1.261 1.00 0.00 H HETATM 77 H11 UNL 1 -2.956 -5.655 1.137 1.00 0.00 H HETATM 78 H12 UNL 1 -2.860 -1.059 2.050 1.00 0.00 H HETATM 79 H13 UNL 1 -4.923 -0.101 2.639 1.00 0.00 H HETATM 80 H14 UNL 1 -8.517 -0.166 3.151 1.00 0.00 H HETATM 81 H15 UNL 1 -9.372 -2.907 1.372 1.00 0.00 H HETATM 82 H16 UNL 1 -6.928 -4.691 -0.251 1.00 0.00 H HETATM 83 H17 UNL 1 -4.936 -3.599 0.200 1.00 0.00 H HETATM 84 H18 UNL 1 -3.732 -1.489 -0.763 1.00 0.00 H HETATM 85 H19 UNL 1 -5.610 2.807 -1.370 1.00 0.00 H HETATM 86 H20 UNL 1 -6.634 5.012 -1.735 1.00 0.00 H HETATM 87 H21 UNL 1 -3.316 7.319 0.698 1.00 0.00 H HETATM 88 H22 UNL 1 -1.858 6.236 1.491 1.00 0.00 H HETATM 89 H23 UNL 1 -2.044 2.688 0.903 1.00 0.00 H HETATM 90 H24 UNL 1 2.788 -1.826 0.364 1.00 0.00 H HETATM 91 H25 UNL 1 1.543 1.612 0.678 1.00 0.00 H HETATM 92 H26 UNL 1 1.276 3.660 1.944 1.00 0.00 H HETATM 93 H27 UNL 1 3.367 3.357 4.677 1.00 0.00 H HETATM 94 H28 UNL 1 5.215 0.484 4.993 1.00 0.00 H HETATM 95 H29 UNL 1 4.197 -1.343 2.072 1.00 0.00 H HETATM 96 H30 UNL 1 8.207 -1.164 -1.119 1.00 0.00 H HETATM 97 H31 UNL 1 11.422 0.169 -0.039 1.00 0.00 H HETATM 98 H32 UNL 1 10.511 2.979 1.527 1.00 0.00 H HETATM 99 H33 UNL 1 7.272 3.888 1.761 1.00 0.00 H HETATM 100 H34 UNL 1 5.980 2.003 0.535 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 58 CONECT 3 4 CONECT 4 5 48 67 CONECT 5 6 68 69 CONECT 6 7 7 46 CONECT 7 8 9 CONECT 8 70 CONECT 9 10 10 71 CONECT 10 11 12 CONECT 11 72 CONECT 12 13 46 46 CONECT 13 14 33 73 CONECT 14 15 15 21 CONECT 15 16 17 CONECT 16 74 CONECT 17 18 18 75 CONECT 18 19 20 CONECT 19 76 CONECT 20 21 21 77 CONECT 21 22 CONECT 22 23 CONECT 23 24 33 78 CONECT 24 25 25 32 CONECT 25 26 79 CONECT 26 27 28 28 CONECT 27 80 CONECT 28 29 30 CONECT 29 81 CONECT 30 31 32 32 CONECT 31 82 CONECT 32 83 CONECT 33 34 84 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 38 45 CONECT 38 39 85 CONECT 39 40 41 41 CONECT 40 86 CONECT 41 42 43 CONECT 42 87 CONECT 43 44 45 45 CONECT 44 88 CONECT 45 89 CONECT 46 47 CONECT 47 48 CONECT 48 49 90 CONECT 49 50 50 57 CONECT 50 51 91 CONECT 51 52 53 53 CONECT 52 92 CONECT 53 54 55 CONECT 54 93 CONECT 55 56 57 57 CONECT 56 94 CONECT 57 95 CONECT 58 59 59 66 CONECT 59 60 96 CONECT 60 61 62 62 CONECT 61 97 CONECT 62 63 64 CONECT 63 98 CONECT 64 65 66 66 CONECT 65 99 CONECT 66 100 END