COMPND HMDB0011123 HETATM 1 C1 UNL 1 12.660 4.827 -1.049 1.00 0.00 C HETATM 2 C2 UNL 1 13.551 3.953 -0.202 1.00 0.00 C HETATM 3 C3 UNL 1 13.690 2.574 -0.754 1.00 0.00 C HETATM 4 C4 UNL 1 12.425 1.791 -0.869 1.00 0.00 C HETATM 5 C5 UNL 1 11.759 1.611 0.504 1.00 0.00 C HETATM 6 C6 UNL 1 10.482 0.784 0.342 1.00 0.00 C HETATM 7 C7 UNL 1 9.866 0.624 1.654 1.00 0.00 C HETATM 8 C8 UNL 1 9.694 -0.537 2.220 1.00 0.00 C HETATM 9 C9 UNL 1 10.085 -1.793 1.635 1.00 0.00 C HETATM 10 C10 UNL 1 8.919 -2.713 1.464 1.00 0.00 C HETATM 11 C11 UNL 1 8.573 -3.185 0.296 1.00 0.00 C HETATM 12 C12 UNL 1 7.495 -4.080 -0.032 1.00 0.00 C HETATM 13 O1 UNL 1 7.345 -4.416 -1.263 1.00 0.00 O HETATM 14 S1 UNL 1 6.350 -4.767 1.131 1.00 0.00 S HETATM 15 C13 UNL 1 5.373 -6.078 0.428 1.00 0.00 C HETATM 16 C14 UNL 1 4.226 -5.671 -0.397 1.00 0.00 C HETATM 17 N1 UNL 1 4.513 -4.665 -1.370 1.00 0.00 N HETATM 18 C15 UNL 1 4.511 -3.268 -0.967 1.00 0.00 C HETATM 19 O2 UNL 1 4.222 -2.943 0.205 1.00 0.00 O HETATM 20 C16 UNL 1 4.848 -2.259 -1.980 1.00 0.00 C HETATM 21 C17 UNL 1 3.696 -1.431 -2.348 1.00 0.00 C HETATM 22 N2 UNL 1 2.941 -0.757 -1.367 1.00 0.00 N HETATM 23 C18 UNL 1 1.821 0.007 -1.909 1.00 0.00 C HETATM 24 O3 UNL 1 1.649 0.035 -3.149 1.00 0.00 O HETATM 25 C19 UNL 1 0.884 0.732 -1.029 1.00 0.00 C HETATM 26 O4 UNL 1 1.194 0.675 0.310 1.00 0.00 O HETATM 27 C20 UNL 1 -0.466 0.170 -1.346 1.00 0.00 C HETATM 28 C21 UNL 1 -0.808 0.383 -2.783 1.00 0.00 C HETATM 29 C22 UNL 1 -0.471 -1.354 -1.123 1.00 0.00 C HETATM 30 C23 UNL 1 -1.558 0.752 -0.441 1.00 0.00 C HETATM 31 O5 UNL 1 -2.745 0.188 -0.818 1.00 0.00 O HETATM 32 P1 UNL 1 -4.099 0.581 -0.026 1.00 0.00 P HETATM 33 O6 UNL 1 -4.762 -0.683 0.602 1.00 0.00 O HETATM 34 O7 UNL 1 -5.266 1.272 -1.099 1.00 0.00 O HETATM 35 O8 UNL 1 -3.992 1.675 1.252 1.00 0.00 O HETATM 36 P2 UNL 1 -5.422 1.384 2.184 1.00 0.00 P HETATM 37 O9 UNL 1 -5.740 2.483 3.112 1.00 0.00 O HETATM 38 O10 UNL 1 -5.085 -0.053 3.036 1.00 0.00 O HETATM 39 O11 UNL 1 -6.677 1.126 1.094 1.00 0.00 O HETATM 40 C24 UNL 1 -7.651 2.085 1.108 1.00 0.00 C HETATM 41 C25 UNL 1 -8.684 1.737 0.086 1.00 0.00 C HETATM 42 O12 UNL 1 -9.305 0.493 0.314 1.00 0.00 O HETATM 43 C26 UNL 1 -10.248 0.505 -0.693 1.00 0.00 C HETATM 44 N3 UNL 1 -11.150 -0.629 -0.662 1.00 0.00 N HETATM 45 C27 UNL 1 -11.459 -1.446 -1.684 1.00 0.00 C HETATM 46 N4 UNL 1 -12.336 -2.376 -1.256 1.00 0.00 N HETATM 47 C28 UNL 1 -12.611 -2.182 0.046 1.00 0.00 C HETATM 48 C29 UNL 1 -13.417 -2.819 0.960 1.00 0.00 C HETATM 49 N5 UNL 1 -14.203 -3.945 0.632 1.00 0.00 N HETATM 50 N6 UNL 1 -13.451 -2.338 2.209 1.00 0.00 N HETATM 51 C30 UNL 1 -12.719 -1.269 2.557 1.00 0.00 C HETATM 52 N7 UNL 1 -11.930 -0.648 1.655 1.00 0.00 N HETATM 53 C31 UNL 1 -11.850 -1.072 0.395 1.00 0.00 C HETATM 54 C32 UNL 1 -10.946 1.820 -0.504 1.00 0.00 C HETATM 55 O13 UNL 1 -11.896 1.754 0.506 1.00 0.00 O HETATM 56 C33 UNL 1 -9.806 2.720 -0.049 1.00 0.00 C HETATM 57 O14 UNL 1 -10.049 3.328 1.155 1.00 0.00 O HETATM 58 P3 UNL 1 -10.005 5.025 1.014 1.00 0.00 P HETATM 59 O15 UNL 1 -9.413 5.437 -0.319 1.00 0.00 O HETATM 60 O16 UNL 1 -11.558 5.678 1.120 1.00 0.00 O HETATM 61 O17 UNL 1 -9.085 5.629 2.287 1.00 0.00 O HETATM 62 H1 UNL 1 12.486 5.754 -0.466 1.00 0.00 H HETATM 63 H2 UNL 1 11.708 4.328 -1.242 1.00 0.00 H HETATM 64 H3 UNL 1 13.191 5.093 -2.005 1.00 0.00 H HETATM 65 H4 UNL 1 13.150 3.942 0.846 1.00 0.00 H HETATM 66 H5 UNL 1 14.561 4.405 -0.141 1.00 0.00 H HETATM 67 H6 UNL 1 14.119 2.666 -1.785 1.00 0.00 H HETATM 68 H7 UNL 1 14.392 2.004 -0.109 1.00 0.00 H HETATM 69 H8 UNL 1 12.711 0.757 -1.193 1.00 0.00 H HETATM 70 H9 UNL 1 11.704 2.202 -1.590 1.00 0.00 H HETATM 71 H10 UNL 1 12.461 1.132 1.214 1.00 0.00 H HETATM 72 H11 UNL 1 11.549 2.628 0.882 1.00 0.00 H HETATM 73 H12 UNL 1 10.599 -0.078 -0.293 1.00 0.00 H HETATM 74 H13 UNL 1 9.807 1.487 -0.267 1.00 0.00 H HETATM 75 H14 UNL 1 9.540 1.570 2.154 1.00 0.00 H HETATM 76 H15 UNL 1 9.216 -0.565 3.219 1.00 0.00 H HETATM 77 H16 UNL 1 10.756 -2.364 2.369 1.00 0.00 H HETATM 78 H17 UNL 1 10.688 -1.754 0.696 1.00 0.00 H HETATM 79 H18 UNL 1 8.341 -3.004 2.305 1.00 0.00 H HETATM 80 H19 UNL 1 9.222 -2.828 -0.535 1.00 0.00 H HETATM 81 H20 UNL 1 5.036 -6.765 1.283 1.00 0.00 H HETATM 82 H21 UNL 1 6.061 -6.739 -0.213 1.00 0.00 H HETATM 83 H22 UNL 1 3.384 -5.246 0.279 1.00 0.00 H HETATM 84 H23 UNL 1 3.719 -6.574 -0.861 1.00 0.00 H HETATM 85 H24 UNL 1 4.729 -4.899 -2.344 1.00 0.00 H HETATM 86 H25 UNL 1 5.682 -1.641 -1.509 1.00 0.00 H HETATM 87 H26 UNL 1 5.309 -2.773 -2.880 1.00 0.00 H HETATM 88 H27 UNL 1 2.945 -2.005 -2.989 1.00 0.00 H HETATM 89 H28 UNL 1 4.083 -0.681 -3.139 1.00 0.00 H HETATM 90 H29 UNL 1 3.097 -0.758 -0.379 1.00 0.00 H HETATM 91 H30 UNL 1 0.938 1.813 -1.350 1.00 0.00 H HETATM 92 H31 UNL 1 0.899 1.490 0.778 1.00 0.00 H HETATM 93 H32 UNL 1 -0.551 -0.532 -3.355 1.00 0.00 H HETATM 94 H33 UNL 1 -1.928 0.445 -2.872 1.00 0.00 H HETATM 95 H34 UNL 1 -0.324 1.238 -3.276 1.00 0.00 H HETATM 96 H35 UNL 1 0.071 -1.797 -1.955 1.00 0.00 H HETATM 97 H36 UNL 1 -1.554 -1.639 -1.236 1.00 0.00 H HETATM 98 H37 UNL 1 -0.118 -1.582 -0.123 1.00 0.00 H HETATM 99 H38 UNL 1 -1.548 1.843 -0.568 1.00 0.00 H HETATM 100 H39 UNL 1 -1.270 0.464 0.600 1.00 0.00 H HETATM 101 H40 UNL 1 -5.924 0.577 -1.268 1.00 0.00 H HETATM 102 H41 UNL 1 -5.932 -0.324 3.512 1.00 0.00 H HETATM 103 H42 UNL 1 -7.186 3.046 0.778 1.00 0.00 H HETATM 104 H43 UNL 1 -8.104 2.260 2.106 1.00 0.00 H HETATM 105 H44 UNL 1 -8.168 1.610 -0.901 1.00 0.00 H HETATM 106 H45 UNL 1 -9.723 0.499 -1.674 1.00 0.00 H HETATM 107 H46 UNL 1 -11.059 -1.361 -2.703 1.00 0.00 H HETATM 108 H47 UNL 1 -13.672 -4.852 0.511 1.00 0.00 H HETATM 109 H48 UNL 1 -15.225 -3.961 0.501 1.00 0.00 H HETATM 110 H49 UNL 1 -12.783 -0.915 3.589 1.00 0.00 H HETATM 111 H50 UNL 1 -11.406 2.186 -1.448 1.00 0.00 H HETATM 112 H51 UNL 1 -11.619 2.249 1.314 1.00 0.00 H HETATM 113 H52 UNL 1 -9.576 3.446 -0.867 1.00 0.00 H HETATM 114 H53 UNL 1 -12.192 4.893 1.164 1.00 0.00 H HETATM 115 H54 UNL 1 -8.197 5.150 2.347 1.00 0.00 H CONECT 1 2 62 63 64 CONECT 2 3 65 66 CONECT 3 4 67 68 CONECT 4 5 69 70 CONECT 5 6 71 72 CONECT 6 7 73 74 CONECT 7 8 8 75 CONECT 8 9 76 CONECT 9 10 77 78 CONECT 10 11 11 79 CONECT 11 12 80 CONECT 12 13 13 14 CONECT 14 15 CONECT 15 16 81 82 CONECT 16 17 83 84 CONECT 17 18 85 CONECT 18 19 19 20 CONECT 20 21 86 87 CONECT 21 22 88 89 CONECT 22 23 90 CONECT 23 24 24 25 CONECT 25 26 27 91 CONECT 26 92 CONECT 27 28 29 30 CONECT 28 93 94 95 CONECT 29 96 97 98 CONECT 30 31 99 100 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 101 CONECT 35 36 CONECT 36 37 37 38 39 CONECT 38 102 CONECT 39 40 CONECT 40 41 103 104 CONECT 41 42 56 105 CONECT 42 43 CONECT 43 44 54 106 CONECT 44 45 53 CONECT 45 46 46 107 CONECT 46 47 CONECT 47 48 48 53 CONECT 48 49 50 CONECT 49 108 109 CONECT 50 51 51 CONECT 51 52 110 CONECT 52 53 53 CONECT 54 55 56 111 CONECT 55 112 CONECT 56 57 113 CONECT 57 58 CONECT 58 59 59 60 61 CONECT 60 114 CONECT 61 115 END