COMPND HMDB0040501 HETATM 1 C1 UNL 1 2.989 0.710 3.073 1.00 0.00 C HETATM 2 O1 UNL 1 2.511 1.260 4.271 1.00 0.00 O HETATM 3 C2 UNL 1 1.191 1.569 4.452 1.00 0.00 C HETATM 4 C3 UNL 1 0.292 1.313 3.401 1.00 0.00 C HETATM 5 C4 UNL 1 -1.036 1.594 3.492 1.00 0.00 C HETATM 6 C5 UNL 1 -2.010 1.309 2.440 1.00 0.00 C HETATM 7 O2 UNL 1 -3.257 1.729 2.648 1.00 0.00 O1+ HETATM 8 C6 UNL 1 -4.243 1.546 1.807 1.00 0.00 C HETATM 9 C7 UNL 1 -5.509 2.010 2.078 1.00 0.00 C HETATM 10 C8 UNL 1 -6.563 1.824 1.197 1.00 0.00 C HETATM 11 O3 UNL 1 -7.857 2.282 1.440 1.00 0.00 O HETATM 12 C9 UNL 1 -6.374 1.153 -0.005 1.00 0.00 C HETATM 13 C10 UNL 1 -5.109 0.675 -0.300 1.00 0.00 C HETATM 14 O4 UNL 1 -4.847 -0.008 -1.465 1.00 0.00 O HETATM 15 C11 UNL 1 -5.718 -0.273 -2.525 1.00 0.00 C HETATM 16 O5 UNL 1 -6.624 -1.256 -1.999 1.00 0.00 O HETATM 17 C12 UNL 1 -7.582 -1.536 -2.986 1.00 0.00 C HETATM 18 C13 UNL 1 -8.649 -2.387 -2.338 1.00 0.00 C HETATM 19 O6 UNL 1 -9.167 -1.577 -1.285 1.00 0.00 O HETATM 20 C14 UNL 1 -6.970 -2.199 -4.180 1.00 0.00 C HETATM 21 O7 UNL 1 -7.402 -3.544 -4.158 1.00 0.00 O HETATM 22 C15 UNL 1 -5.481 -2.236 -4.078 1.00 0.00 C HETATM 23 O8 UNL 1 -4.918 -2.649 -5.268 1.00 0.00 O HETATM 24 C16 UNL 1 -4.978 -0.853 -3.681 1.00 0.00 C HETATM 25 O9 UNL 1 -3.630 -1.082 -3.309 1.00 0.00 O HETATM 26 C17 UNL 1 -4.060 0.883 0.614 1.00 0.00 C HETATM 27 C18 UNL 1 -2.796 0.423 0.334 1.00 0.00 C HETATM 28 C19 UNL 1 -1.777 0.646 1.260 1.00 0.00 C HETATM 29 O10 UNL 1 -0.533 0.214 1.002 1.00 0.00 O HETATM 30 C20 UNL 1 -0.017 -0.418 -0.136 1.00 0.00 C HETATM 31 O11 UNL 1 0.448 -1.638 0.215 1.00 0.00 O HETATM 32 C21 UNL 1 1.809 -1.846 -0.045 1.00 0.00 C HETATM 33 C22 UNL 1 2.297 -3.083 0.605 1.00 0.00 C HETATM 34 O12 UNL 1 3.586 -3.503 0.467 1.00 0.00 O HETATM 35 C23 UNL 1 4.201 -4.086 -0.579 1.00 0.00 C HETATM 36 O13 UNL 1 3.548 -4.350 -1.647 1.00 0.00 O HETATM 37 C24 UNL 1 5.645 -4.446 -0.544 1.00 0.00 C HETATM 38 C25 UNL 1 6.367 -4.212 0.522 1.00 0.00 C HETATM 39 C26 UNL 1 7.780 -4.517 0.668 1.00 0.00 C HETATM 40 C27 UNL 1 8.524 -5.119 -0.337 1.00 0.00 C HETATM 41 C28 UNL 1 9.882 -5.383 -0.179 1.00 0.00 C HETATM 42 C29 UNL 1 10.534 -5.047 0.998 1.00 0.00 C HETATM 43 O14 UNL 1 11.891 -5.333 1.095 1.00 0.00 O HETATM 44 C30 UNL 1 9.811 -4.447 2.011 1.00 0.00 C HETATM 45 O15 UNL 1 10.490 -4.129 3.165 1.00 0.00 O HETATM 46 C31 UNL 1 8.466 -4.195 1.835 1.00 0.00 C HETATM 47 C32 UNL 1 2.106 -1.642 -1.470 1.00 0.00 C HETATM 48 O16 UNL 1 1.305 -2.431 -2.318 1.00 0.00 O HETATM 49 C33 UNL 1 1.785 -0.196 -1.897 1.00 0.00 C HETATM 50 O17 UNL 1 3.013 0.436 -2.077 1.00 0.00 O HETATM 51 C34 UNL 1 0.980 0.495 -0.845 1.00 0.00 C HETATM 52 O18 UNL 1 0.336 1.573 -1.434 1.00 0.00 O HETATM 53 C35 UNL 1 0.721 2.794 -0.872 1.00 0.00 C HETATM 54 O19 UNL 1 -0.400 3.468 -0.465 1.00 0.00 O HETATM 55 C36 UNL 1 -0.191 4.696 0.105 1.00 0.00 C HETATM 56 C37 UNL 1 0.385 4.590 1.523 1.00 0.00 C HETATM 57 O20 UNL 1 0.574 5.865 2.051 1.00 0.00 O HETATM 58 C38 UNL 1 0.679 5.621 -0.692 1.00 0.00 C HETATM 59 O21 UNL 1 0.062 6.844 -0.867 1.00 0.00 O HETATM 60 C39 UNL 1 0.831 4.994 -2.071 1.00 0.00 C HETATM 61 O22 UNL 1 1.645 5.830 -2.845 1.00 0.00 O HETATM 62 C40 UNL 1 1.427 3.619 -1.928 1.00 0.00 C HETATM 63 O23 UNL 1 2.762 3.749 -1.540 1.00 0.00 O HETATM 64 C41 UNL 1 -1.518 2.164 4.695 1.00 0.00 C HETATM 65 C42 UNL 1 -0.660 2.422 5.735 1.00 0.00 C HETATM 66 C43 UNL 1 0.698 2.125 5.618 1.00 0.00 C HETATM 67 O24 UNL 1 1.544 2.394 6.680 1.00 0.00 O HETATM 68 H1 UNL 1 4.107 0.754 3.016 1.00 0.00 H HETATM 69 H2 UNL 1 2.724 -0.356 3.013 1.00 0.00 H HETATM 70 H3 UNL 1 2.596 1.201 2.155 1.00 0.00 H HETATM 71 H4 UNL 1 0.708 0.883 2.521 1.00 0.00 H HETATM 72 H5 UNL 1 -5.705 2.540 3.003 1.00 0.00 H HETATM 73 H6 UNL 1 -8.178 3.184 1.161 1.00 0.00 H HETATM 74 H7 UNL 1 -7.221 1.017 -0.684 1.00 0.00 H HETATM 75 H8 UNL 1 -6.364 0.576 -2.713 1.00 0.00 H HETATM 76 H9 UNL 1 -8.083 -0.598 -3.354 1.00 0.00 H HETATM 77 H10 UNL 1 -8.154 -3.298 -1.880 1.00 0.00 H HETATM 78 H11 UNL 1 -9.428 -2.730 -3.020 1.00 0.00 H HETATM 79 H12 UNL 1 -10.030 -1.988 -1.038 1.00 0.00 H HETATM 80 H13 UNL 1 -7.329 -1.757 -5.133 1.00 0.00 H HETATM 81 H14 UNL 1 -6.945 -4.045 -3.441 1.00 0.00 H HETATM 82 H15 UNL 1 -5.233 -2.994 -3.283 1.00 0.00 H HETATM 83 H16 UNL 1 -4.870 -3.647 -5.295 1.00 0.00 H HETATM 84 H17 UNL 1 -5.045 -0.205 -4.559 1.00 0.00 H HETATM 85 H18 UNL 1 -3.626 -1.435 -2.374 1.00 0.00 H HETATM 86 H19 UNL 1 -2.649 -0.099 -0.601 1.00 0.00 H HETATM 87 H20 UNL 1 -0.804 -0.597 -0.936 1.00 0.00 H HETATM 88 H21 UNL 1 2.314 -0.981 0.517 1.00 0.00 H HETATM 89 H22 UNL 1 2.103 -3.032 1.739 1.00 0.00 H HETATM 90 H23 UNL 1 1.561 -3.911 0.275 1.00 0.00 H HETATM 91 H24 UNL 1 6.087 -4.903 -1.407 1.00 0.00 H HETATM 92 H25 UNL 1 5.862 -3.749 1.382 1.00 0.00 H HETATM 93 H26 UNL 1 8.057 -5.402 -1.273 1.00 0.00 H HETATM 94 H27 UNL 1 10.412 -5.857 -0.993 1.00 0.00 H HETATM 95 H28 UNL 1 12.453 -5.127 1.914 1.00 0.00 H HETATM 96 H29 UNL 1 10.097 -3.685 3.986 1.00 0.00 H HETATM 97 H30 UNL 1 7.929 -3.732 2.631 1.00 0.00 H HETATM 98 H31 UNL 1 3.159 -1.859 -1.695 1.00 0.00 H HETATM 99 H32 UNL 1 1.304 -1.989 -3.228 1.00 0.00 H HETATM 100 H33 UNL 1 1.277 -0.171 -2.871 1.00 0.00 H HETATM 101 H34 UNL 1 3.709 0.187 -1.448 1.00 0.00 H HETATM 102 H35 UNL 1 1.660 0.866 -0.060 1.00 0.00 H HETATM 103 H36 UNL 1 1.456 2.631 -0.044 1.00 0.00 H HETATM 104 H37 UNL 1 -1.176 5.226 0.268 1.00 0.00 H HETATM 105 H38 UNL 1 1.361 4.086 1.436 1.00 0.00 H HETATM 106 H39 UNL 1 -0.333 4.011 2.106 1.00 0.00 H HETATM 107 H40 UNL 1 1.474 5.957 2.444 1.00 0.00 H HETATM 108 H41 UNL 1 1.666 5.797 -0.212 1.00 0.00 H HETATM 109 H42 UNL 1 -0.022 7.378 -0.036 1.00 0.00 H HETATM 110 H43 UNL 1 -0.195 4.894 -2.470 1.00 0.00 H HETATM 111 H44 UNL 1 1.870 6.677 -2.359 1.00 0.00 H HETATM 112 H45 UNL 1 1.357 3.073 -2.911 1.00 0.00 H HETATM 113 H46 UNL 1 3.278 3.944 -2.361 1.00 0.00 H HETATM 114 H47 UNL 1 -2.565 2.407 4.804 1.00 0.00 H HETATM 115 H48 UNL 1 -1.021 2.861 6.661 1.00 0.00 H HETATM 116 H49 UNL 1 1.150 2.801 7.519 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 CONECT 3 4 4 66 CONECT 4 5 71 CONECT 5 6 64 64 CONECT 6 7 7 28 CONECT 7 8 CONECT 8 9 9 26 CONECT 9 10 72 CONECT 10 11 12 12 CONECT 11 73 CONECT 12 13 74 CONECT 13 14 26 26 CONECT 14 15 CONECT 15 16 24 75 CONECT 16 17 CONECT 17 18 20 76 CONECT 18 19 77 78 CONECT 19 79 CONECT 20 21 22 80 CONECT 21 81 CONECT 22 23 24 82 CONECT 23 83 CONECT 24 25 84 CONECT 25 85 CONECT 26 27 CONECT 27 28 28 86 CONECT 28 29 CONECT 29 30 CONECT 30 31 51 87 CONECT 31 32 CONECT 32 33 47 88 CONECT 33 34 89 90 CONECT 34 35 CONECT 35 36 36 37 CONECT 37 38 38 91 CONECT 38 39 92 CONECT 39 40 40 46 CONECT 40 41 93 CONECT 41 42 42 94 CONECT 42 43 44 CONECT 43 95 CONECT 44 45 46 46 CONECT 45 96 CONECT 46 97 CONECT 47 48 49 98 CONECT 48 99 CONECT 49 50 51 100 CONECT 50 101 CONECT 51 52 102 CONECT 52 53 CONECT 53 54 62 103 CONECT 54 55 CONECT 55 56 58 104 CONECT 56 57 105 106 CONECT 57 107 CONECT 58 59 60 108 CONECT 59 109 CONECT 60 61 62 110 CONECT 61 111 CONECT 62 63 112 CONECT 63 113 CONECT 64 65 114 CONECT 65 66 66 115 CONECT 66 67 CONECT 67 116 END