COMPND HMDB0038095 HETATM 1 C1 UNL 1 -5.967 -6.922 -1.494 1.00 0.00 C HETATM 2 O1 UNL 1 -4.844 -7.245 -0.705 1.00 0.00 O HETATM 3 C2 UNL 1 -4.172 -6.224 -0.057 1.00 0.00 C HETATM 4 C3 UNL 1 -4.530 -4.903 -0.117 1.00 0.00 C HETATM 5 C4 UNL 1 -3.833 -3.877 0.543 1.00 0.00 C HETATM 6 C5 UNL 1 -4.410 -2.540 0.525 1.00 0.00 C HETATM 7 O2 UNL 1 -5.721 -2.435 0.755 1.00 0.00 O1+ HETATM 8 C6 UNL 1 -6.332 -1.284 0.763 1.00 0.00 C HETATM 9 C7 UNL 1 -7.708 -1.236 1.009 1.00 0.00 C HETATM 10 C8 UNL 1 -8.347 -0.032 1.018 1.00 0.00 C HETATM 11 O3 UNL 1 -9.724 0.024 1.259 1.00 0.00 O HETATM 12 C9 UNL 1 -7.673 1.162 0.789 1.00 0.00 C HETATM 13 C10 UNL 1 -6.329 1.142 0.546 1.00 0.00 C HETATM 14 O4 UNL 1 -5.606 2.294 0.313 1.00 0.00 O HETATM 15 C11 UNL 1 -6.176 3.545 0.330 1.00 0.00 C HETATM 16 O5 UNL 1 -6.075 4.182 -0.916 1.00 0.00 O HETATM 17 C12 UNL 1 -6.981 5.234 -0.995 1.00 0.00 C HETATM 18 C13 UNL 1 -8.238 4.828 -1.737 1.00 0.00 C HETATM 19 O6 UNL 1 -9.091 5.923 -1.772 1.00 0.00 O HETATM 20 C14 UNL 1 -7.358 5.856 0.302 1.00 0.00 C HETATM 21 O7 UNL 1 -7.699 7.223 0.118 1.00 0.00 O HETATM 22 C15 UNL 1 -6.377 5.712 1.416 1.00 0.00 C HETATM 23 O8 UNL 1 -7.037 5.683 2.667 1.00 0.00 O HETATM 24 C16 UNL 1 -5.486 4.497 1.311 1.00 0.00 C HETATM 25 O9 UNL 1 -4.246 4.893 0.801 1.00 0.00 O HETATM 26 C17 UNL 1 -5.677 -0.106 0.539 1.00 0.00 C HETATM 27 C18 UNL 1 -4.342 -0.147 0.295 1.00 0.00 C HETATM 28 C19 UNL 1 -3.670 -1.421 0.283 1.00 0.00 C HETATM 29 O10 UNL 1 -2.411 -1.373 0.023 1.00 0.00 O HETATM 30 C20 UNL 1 -1.178 -1.751 -0.205 1.00 0.00 C HETATM 31 O11 UNL 1 -0.127 -1.102 0.501 1.00 0.00 O HETATM 32 C21 UNL 1 1.000 -1.927 0.339 1.00 0.00 C HETATM 33 C22 UNL 1 1.827 -2.131 1.534 1.00 0.00 C HETATM 34 O12 UNL 1 2.517 -1.198 2.184 1.00 0.00 O HETATM 35 C23 UNL 1 3.646 -0.655 1.712 1.00 0.00 C HETATM 36 O13 UNL 1 4.762 -1.073 2.520 1.00 0.00 O HETATM 37 C24 UNL 1 5.943 -0.914 1.858 1.00 0.00 C HETATM 38 C25 UNL 1 6.215 -1.995 0.849 1.00 0.00 C HETATM 39 C26 UNL 1 6.141 0.484 1.346 1.00 0.00 C HETATM 40 O14 UNL 1 7.380 0.673 0.742 1.00 0.00 O HETATM 41 C27 UNL 1 8.329 1.581 1.231 1.00 0.00 C HETATM 42 O15 UNL 1 7.996 2.232 2.218 1.00 0.00 O HETATM 43 C28 UNL 1 9.650 1.768 0.628 1.00 0.00 C HETATM 44 C29 UNL 1 10.095 1.112 -0.416 1.00 0.00 C HETATM 45 C30 UNL 1 11.430 1.365 -0.946 1.00 0.00 C HETATM 46 C31 UNL 1 12.308 2.291 -0.466 1.00 0.00 C HETATM 47 C32 UNL 1 13.545 2.446 -1.001 1.00 0.00 C HETATM 48 C33 UNL 1 13.955 1.673 -2.048 1.00 0.00 C HETATM 49 O16 UNL 1 15.235 1.886 -2.546 1.00 0.00 O HETATM 50 C34 UNL 1 13.080 0.732 -2.547 1.00 0.00 C HETATM 51 C35 UNL 1 11.836 0.569 -2.017 1.00 0.00 C HETATM 52 C36 UNL 1 4.938 0.999 0.572 1.00 0.00 C HETATM 53 O17 UNL 1 5.119 2.291 0.207 1.00 0.00 O HETATM 54 C37 UNL 1 3.793 0.829 1.618 1.00 0.00 C HETATM 55 O18 UNL 1 2.711 1.559 1.257 1.00 0.00 O HETATM 56 C38 UNL 1 1.618 -1.540 -0.948 1.00 0.00 C HETATM 57 O19 UNL 1 2.021 -0.197 -1.000 1.00 0.00 O HETATM 58 C39 UNL 1 0.599 -1.688 -2.056 1.00 0.00 C HETATM 59 O20 UNL 1 0.869 -0.718 -3.080 1.00 0.00 O HETATM 60 C40 UNL 1 -0.816 -1.725 -1.720 1.00 0.00 C HETATM 61 O21 UNL 1 -1.405 -2.871 -2.307 1.00 0.00 O HETATM 62 C41 UNL 1 -2.753 -4.278 1.264 1.00 0.00 C HETATM 63 C42 UNL 1 -2.349 -5.592 1.359 1.00 0.00 C HETATM 64 O22 UNL 1 -1.247 -5.954 2.098 1.00 0.00 O HETATM 65 C43 UNL 1 -3.056 -6.583 0.698 1.00 0.00 C HETATM 66 O23 UNL 1 -2.658 -7.912 0.785 1.00 0.00 O HETATM 67 H1 UNL 1 -6.237 -7.761 -2.186 1.00 0.00 H HETATM 68 H2 UNL 1 -6.855 -6.664 -0.922 1.00 0.00 H HETATM 69 H3 UNL 1 -5.773 -6.049 -2.181 1.00 0.00 H HETATM 70 H4 UNL 1 -5.398 -4.621 -0.705 1.00 0.00 H HETATM 71 H5 UNL 1 -8.224 -2.197 1.188 1.00 0.00 H HETATM 72 H6 UNL 1 -10.239 -0.826 1.421 1.00 0.00 H HETATM 73 H7 UNL 1 -8.272 2.054 0.820 1.00 0.00 H HETATM 74 H8 UNL 1 -7.249 3.616 0.591 1.00 0.00 H HETATM 75 H9 UNL 1 -6.488 6.027 -1.614 1.00 0.00 H HETATM 76 H10 UNL 1 -8.766 3.999 -1.253 1.00 0.00 H HETATM 77 H11 UNL 1 -7.979 4.576 -2.785 1.00 0.00 H HETATM 78 H12 UNL 1 -10.011 5.592 -1.973 1.00 0.00 H HETATM 79 H13 UNL 1 -8.312 5.385 0.651 1.00 0.00 H HETATM 80 H14 UNL 1 -7.098 7.637 -0.552 1.00 0.00 H HETATM 81 H15 UNL 1 -5.770 6.662 1.424 1.00 0.00 H HETATM 82 H16 UNL 1 -8.013 5.524 2.509 1.00 0.00 H HETATM 83 H17 UNL 1 -5.402 4.048 2.306 1.00 0.00 H HETATM 84 H18 UNL 1 -4.419 5.708 0.229 1.00 0.00 H HETATM 85 H19 UNL 1 -3.794 0.761 0.115 1.00 0.00 H HETATM 86 H20 UNL 1 -0.939 -2.854 0.003 1.00 0.00 H HETATM 87 H21 UNL 1 0.579 -2.992 0.121 1.00 0.00 H HETATM 88 H22 UNL 1 1.183 -2.697 2.282 1.00 0.00 H HETATM 89 H23 UNL 1 2.556 -2.987 1.228 1.00 0.00 H HETATM 90 H24 UNL 1 3.880 -1.097 0.697 1.00 0.00 H HETATM 91 H25 UNL 1 6.751 -1.050 2.643 1.00 0.00 H HETATM 92 H26 UNL 1 7.286 -2.075 0.682 1.00 0.00 H HETATM 93 H27 UNL 1 5.918 -2.953 1.379 1.00 0.00 H HETATM 94 H28 UNL 1 5.575 -1.952 -0.053 1.00 0.00 H HETATM 95 H29 UNL 1 6.141 1.144 2.268 1.00 0.00 H HETATM 96 H30 UNL 1 10.315 2.504 1.076 1.00 0.00 H HETATM 97 H31 UNL 1 9.438 0.365 -0.880 1.00 0.00 H HETATM 98 H32 UNL 1 12.016 2.918 0.364 1.00 0.00 H HETATM 99 H33 UNL 1 14.214 3.193 -0.591 1.00 0.00 H HETATM 100 H34 UNL 1 15.339 2.549 -3.274 1.00 0.00 H HETATM 101 H35 UNL 1 13.423 0.119 -3.388 1.00 0.00 H HETATM 102 H36 UNL 1 11.197 -0.179 -2.436 1.00 0.00 H HETATM 103 H37 UNL 1 4.637 0.325 -0.230 1.00 0.00 H HETATM 104 H38 UNL 1 4.310 2.699 -0.149 1.00 0.00 H HETATM 105 H39 UNL 1 4.194 1.196 2.609 1.00 0.00 H HETATM 106 H40 UNL 1 2.158 1.878 2.024 1.00 0.00 H HETATM 107 H41 UNL 1 2.554 -2.145 -1.146 1.00 0.00 H HETATM 108 H42 UNL 1 2.421 0.015 -1.897 1.00 0.00 H HETATM 109 H43 UNL 1 0.896 -2.670 -2.564 1.00 0.00 H HETATM 110 H44 UNL 1 0.244 0.033 -2.822 1.00 0.00 H HETATM 111 H45 UNL 1 -1.372 -0.869 -2.145 1.00 0.00 H HETATM 112 H46 UNL 1 -1.421 -3.638 -1.708 1.00 0.00 H HETATM 113 H47 UNL 1 -2.202 -3.496 1.824 1.00 0.00 H HETATM 114 H48 UNL 1 -0.732 -5.253 2.584 1.00 0.00 H HETATM 115 H49 UNL 1 -3.167 -8.640 0.303 1.00 0.00 H CONECT 1 2 67 68 69 CONECT 2 3 CONECT 3 4 4 65 CONECT 4 5 70 CONECT 5 6 62 62 CONECT 6 7 7 28 CONECT 7 8 CONECT 8 9 9 26 CONECT 9 10 71 CONECT 10 11 12 12 CONECT 11 72 CONECT 12 13 73 CONECT 13 14 26 26 CONECT 14 15 CONECT 15 16 24 74 CONECT 16 17 CONECT 17 18 20 75 CONECT 18 19 76 77 CONECT 19 78 CONECT 20 21 22 79 CONECT 21 80 CONECT 22 23 24 81 CONECT 23 82 CONECT 24 25 83 CONECT 25 84 CONECT 26 27 CONECT 27 28 28 85 CONECT 28 29 CONECT 29 30 CONECT 30 31 60 86 CONECT 31 32 CONECT 32 33 56 87 CONECT 33 34 88 89 CONECT 34 35 CONECT 35 36 54 90 CONECT 36 37 CONECT 37 38 39 91 CONECT 38 92 93 94 CONECT 39 40 52 95 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 44 96 CONECT 44 45 97 CONECT 45 46 46 51 CONECT 46 47 98 CONECT 47 48 48 99 CONECT 48 49 50 CONECT 49 100 CONECT 50 51 51 101 CONECT 51 102 CONECT 52 53 54 103 CONECT 53 104 CONECT 54 55 105 CONECT 55 106 CONECT 56 57 58 107 CONECT 57 108 CONECT 58 59 60 109 CONECT 59 110 CONECT 60 61 111 CONECT 61 112 CONECT 62 63 113 CONECT 63 64 65 65 CONECT 64 114 CONECT 65 66 CONECT 66 115 END