COMPND HMDB0012609 HETATM 1 C1 UNL 1 -4.192 0.298 2.581 1.00 0.00 C HETATM 2 C2 UNL 1 -4.569 -0.824 1.597 1.00 0.00 C HETATM 3 C3 UNL 1 -5.609 -1.685 2.252 1.00 0.00 C HETATM 4 C4 UNL 1 -5.033 -0.137 0.343 1.00 0.00 C HETATM 5 O1 UNL 1 -6.167 0.654 0.622 1.00 0.00 O HETATM 6 P1 UNL 1 -6.644 1.446 -0.808 1.00 0.00 P HETATM 7 O2 UNL 1 -5.902 2.766 -0.878 1.00 0.00 O HETATM 8 O3 UNL 1 -6.067 0.512 -2.124 1.00 0.00 O HETATM 9 O4 UNL 1 -8.292 1.666 -0.831 1.00 0.00 O HETATM 10 P2 UNL 1 -9.122 0.739 0.307 1.00 0.00 P HETATM 11 O5 UNL 1 -8.861 1.255 1.722 1.00 0.00 O HETATM 12 O6 UNL 1 -8.616 -0.869 0.273 1.00 0.00 O HETATM 13 O7 UNL 1 -10.772 0.877 0.011 1.00 0.00 O HETATM 14 C5 UNL 1 -11.199 2.139 0.342 1.00 0.00 C HETATM 15 C6 UNL 1 -12.673 2.374 0.099 1.00 0.00 C HETATM 16 O8 UNL 1 -13.082 2.237 -1.194 1.00 0.00 O HETATM 17 C7 UNL 1 -14.278 1.540 -1.246 1.00 0.00 C HETATM 18 N1 UNL 1 -13.995 0.234 -1.754 1.00 0.00 N HETATM 19 C8 UNL 1 -12.868 -0.303 -2.225 1.00 0.00 C HETATM 20 N2 UNL 1 -13.074 -1.613 -2.575 1.00 0.00 N HETATM 21 C9 UNL 1 -14.381 -1.907 -2.305 1.00 0.00 C HETATM 22 C10 UNL 1 -15.136 -3.044 -2.454 1.00 0.00 C HETATM 23 N3 UNL 1 -14.532 -4.226 -2.958 1.00 0.00 N HETATM 24 N4 UNL 1 -16.421 -3.005 -2.100 1.00 0.00 N HETATM 25 C11 UNL 1 -16.959 -1.871 -1.606 1.00 0.00 C HETATM 26 N5 UNL 1 -16.226 -0.741 -1.452 1.00 0.00 N HETATM 27 C12 UNL 1 -14.936 -0.764 -1.805 1.00 0.00 C HETATM 28 C13 UNL 1 -14.852 1.522 0.150 1.00 0.00 C HETATM 29 O9 UNL 1 -15.541 2.741 0.325 1.00 0.00 O HETATM 30 C14 UNL 1 -13.550 1.547 0.973 1.00 0.00 C HETATM 31 O10 UNL 1 -13.081 0.231 0.925 1.00 0.00 O HETATM 32 P3 UNL 1 -12.941 -0.441 2.456 1.00 0.00 P HETATM 33 O11 UNL 1 -11.445 -0.390 2.804 1.00 0.00 O HETATM 34 O12 UNL 1 -13.823 0.376 3.632 1.00 0.00 O HETATM 35 O13 UNL 1 -13.361 -2.066 2.479 1.00 0.00 O HETATM 36 C15 UNL 1 -3.345 -1.670 1.285 1.00 0.00 C HETATM 37 O14 UNL 1 -2.896 -2.153 2.524 1.00 0.00 O HETATM 38 C16 UNL 1 -2.310 -0.945 0.529 1.00 0.00 C HETATM 39 O15 UNL 1 -2.441 -0.584 -0.661 1.00 0.00 O HETATM 40 N6 UNL 1 -1.083 -0.638 1.214 1.00 0.00 N HETATM 41 C17 UNL 1 -0.018 0.106 0.519 1.00 0.00 C HETATM 42 C18 UNL 1 1.108 0.241 1.495 1.00 0.00 C HETATM 43 C19 UNL 1 2.257 1.026 1.012 1.00 0.00 C HETATM 44 O16 UNL 1 2.164 1.646 -0.097 1.00 0.00 O HETATM 45 N7 UNL 1 3.471 1.111 1.752 1.00 0.00 N HETATM 46 C20 UNL 1 4.600 1.891 1.284 1.00 0.00 C HETATM 47 C21 UNL 1 4.251 3.341 1.167 1.00 0.00 C HETATM 48 S1 UNL 1 5.654 4.309 0.586 1.00 0.00 S HETATM 49 C22 UNL 1 6.080 3.837 -1.101 1.00 0.00 C HETATM 50 O17 UNL 1 5.569 2.790 -1.550 1.00 0.00 O HETATM 51 C23 UNL 1 6.984 4.672 -1.882 1.00 0.00 C HETATM 52 C24 UNL 1 7.334 4.421 -3.083 1.00 0.00 C HETATM 53 C25 UNL 1 6.977 3.295 -3.960 1.00 0.00 C HETATM 54 C26 UNL 1 8.348 2.728 -4.413 1.00 0.00 C HETATM 55 C27 UNL 1 9.122 2.414 -3.143 1.00 0.00 C HETATM 56 C28 UNL 1 10.233 3.099 -3.002 1.00 0.00 C HETATM 57 C29 UNL 1 11.169 2.986 -1.852 1.00 0.00 C HETATM 58 C30 UNL 1 12.498 2.599 -2.426 1.00 0.00 C HETATM 59 O18 UNL 1 13.513 2.529 -1.480 1.00 0.00 O HETATM 60 C31 UNL 1 12.478 1.263 -3.096 1.00 0.00 C HETATM 61 C32 UNL 1 12.541 0.096 -2.434 1.00 0.00 C HETATM 62 C33 UNL 1 12.621 0.046 -1.009 1.00 0.00 C HETATM 63 C34 UNL 1 12.728 -0.890 -0.165 1.00 0.00 C HETATM 64 C35 UNL 1 12.820 -2.335 -0.298 1.00 0.00 C HETATM 65 C36 UNL 1 12.927 -3.061 0.831 1.00 0.00 C HETATM 66 C37 UNL 1 13.045 -4.520 0.928 1.00 0.00 C HETATM 67 O19 UNL 1 14.169 -5.046 0.332 1.00 0.00 O HETATM 68 C38 UNL 1 12.803 -5.007 2.301 1.00 0.00 C HETATM 69 C39 UNL 1 13.565 -4.580 3.462 1.00 0.00 C HETATM 70 C40 UNL 1 14.989 -4.803 3.683 1.00 0.00 C HETATM 71 C41 UNL 1 15.986 -4.177 2.848 1.00 0.00 C HETATM 72 O20 UNL 1 15.753 -3.299 2.007 1.00 0.00 O HETATM 73 O21 UNL 1 17.343 -4.604 3.012 1.00 0.00 O HETATM 74 H1 UNL 1 -3.573 1.019 1.967 1.00 0.00 H HETATM 75 H2 UNL 1 -5.105 0.767 2.956 1.00 0.00 H HETATM 76 H3 UNL 1 -3.539 -0.085 3.385 1.00 0.00 H HETATM 77 H4 UNL 1 -6.285 -1.122 2.942 1.00 0.00 H HETATM 78 H5 UNL 1 -6.222 -2.110 1.408 1.00 0.00 H HETATM 79 H6 UNL 1 -5.118 -2.483 2.867 1.00 0.00 H HETATM 80 H7 UNL 1 -4.221 0.591 0.089 1.00 0.00 H HETATM 81 H8 UNL 1 -5.239 -0.748 -0.508 1.00 0.00 H HETATM 82 H9 UNL 1 -6.010 1.116 -2.929 1.00 0.00 H HETATM 83 H10 UNL 1 -9.006 -1.325 -0.516 1.00 0.00 H HETATM 84 H11 UNL 1 -10.616 2.908 -0.239 1.00 0.00 H HETATM 85 H12 UNL 1 -11.009 2.393 1.410 1.00 0.00 H HETATM 86 H13 UNL 1 -12.864 3.460 0.372 1.00 0.00 H HETATM 87 H14 UNL 1 -15.013 2.010 -1.948 1.00 0.00 H HETATM 88 H15 UNL 1 -11.936 0.213 -2.335 1.00 0.00 H HETATM 89 H16 UNL 1 -13.492 -4.300 -2.970 1.00 0.00 H HETATM 90 H17 UNL 1 -15.051 -5.049 -3.327 1.00 0.00 H HETATM 91 H18 UNL 1 -18.008 -1.937 -1.350 1.00 0.00 H HETATM 92 H19 UNL 1 -15.447 0.642 0.391 1.00 0.00 H HETATM 93 H20 UNL 1 -16.198 2.902 -0.388 1.00 0.00 H HETATM 94 H21 UNL 1 -13.701 1.923 1.986 1.00 0.00 H HETATM 95 H22 UNL 1 -14.727 0.620 3.326 1.00 0.00 H HETATM 96 H23 UNL 1 -14.064 -2.318 1.834 1.00 0.00 H HETATM 97 H24 UNL 1 -3.729 -2.554 0.728 1.00 0.00 H HETATM 98 H25 UNL 1 -2.266 -2.922 2.412 1.00 0.00 H HETATM 99 H26 UNL 1 -0.934 -0.935 2.170 1.00 0.00 H HETATM 100 H27 UNL 1 -0.472 1.116 0.309 1.00 0.00 H HETATM 101 H28 UNL 1 0.256 -0.389 -0.411 1.00 0.00 H HETATM 102 H29 UNL 1 0.741 0.666 2.453 1.00 0.00 H HETATM 103 H30 UNL 1 1.465 -0.789 1.739 1.00 0.00 H HETATM 104 H31 UNL 1 3.539 0.584 2.658 1.00 0.00 H HETATM 105 H32 UNL 1 5.497 1.750 1.903 1.00 0.00 H HETATM 106 H33 UNL 1 4.806 1.506 0.244 1.00 0.00 H HETATM 107 H34 UNL 1 3.888 3.737 2.171 1.00 0.00 H HETATM 108 H35 UNL 1 3.406 3.467 0.439 1.00 0.00 H HETATM 109 H36 UNL 1 7.368 5.570 -1.346 1.00 0.00 H HETATM 110 H37 UNL 1 8.009 5.163 -3.576 1.00 0.00 H HETATM 111 H38 UNL 1 6.418 2.486 -3.529 1.00 0.00 H HETATM 112 H39 UNL 1 6.458 3.683 -4.890 1.00 0.00 H HETATM 113 H40 UNL 1 8.807 3.521 -4.998 1.00 0.00 H HETATM 114 H41 UNL 1 8.202 1.827 -5.010 1.00 0.00 H HETATM 115 H42 UNL 1 8.704 1.677 -2.503 1.00 0.00 H HETATM 116 H43 UNL 1 10.513 3.813 -3.792 1.00 0.00 H HETATM 117 H44 UNL 1 11.233 3.924 -1.269 1.00 0.00 H HETATM 118 H45 UNL 1 10.732 2.206 -1.176 1.00 0.00 H HETATM 119 H46 UNL 1 12.777 3.389 -3.199 1.00 0.00 H HETATM 120 H47 UNL 1 14.397 2.490 -1.971 1.00 0.00 H HETATM 121 H48 UNL 1 12.384 1.241 -4.167 1.00 0.00 H HETATM 122 H49 UNL 1 12.542 -0.835 -3.043 1.00 0.00 H HETATM 123 H50 UNL 1 12.564 1.077 -0.479 1.00 0.00 H HETATM 124 H51 UNL 1 12.764 -0.593 0.942 1.00 0.00 H HETATM 125 H52 UNL 1 12.796 -2.810 -1.239 1.00 0.00 H HETATM 126 H53 UNL 1 12.887 -2.523 1.778 1.00 0.00 H HETATM 127 H54 UNL 1 12.147 -4.952 0.320 1.00 0.00 H HETATM 128 H55 UNL 1 14.511 -4.341 -0.320 1.00 0.00 H HETATM 129 H56 UNL 1 12.892 -6.155 2.220 1.00 0.00 H HETATM 130 H57 UNL 1 11.675 -4.831 2.491 1.00 0.00 H HETATM 131 H58 UNL 1 12.983 -4.940 4.390 1.00 0.00 H HETATM 132 H59 UNL 1 13.364 -3.431 3.589 1.00 0.00 H HETATM 133 H60 UNL 1 15.224 -4.498 4.796 1.00 0.00 H HETATM 134 H61 UNL 1 15.156 -5.934 3.750 1.00 0.00 H HETATM 135 H62 UNL 1 17.931 -3.945 3.528 1.00 0.00 H CONECT 1 2 74 75 76 CONECT 2 3 4 36 CONECT 3 77 78 79 CONECT 4 5 80 81 CONECT 5 6 CONECT 6 7 7 8 9 CONECT 8 82 CONECT 9 10 CONECT 10 11 11 12 13 CONECT 12 83 CONECT 13 14 CONECT 14 15 84 85 CONECT 15 16 30 86 CONECT 16 17 CONECT 17 18 28 87 CONECT 18 19 27 CONECT 19 20 20 88 CONECT 20 21 CONECT 21 22 22 27 CONECT 22 23 24 CONECT 23 89 90 CONECT 24 25 25 CONECT 25 26 91 CONECT 26 27 27 CONECT 28 29 30 92 CONECT 29 93 CONECT 30 31 94 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 95 CONECT 35 96 CONECT 36 37 38 97 CONECT 37 98 CONECT 38 39 39 40 CONECT 40 41 99 CONECT 41 42 100 101 CONECT 42 43 102 103 CONECT 43 44 44 45 CONECT 45 46 104 CONECT 46 47 105 106 CONECT 47 48 107 108 CONECT 48 49 CONECT 49 50 50 51 CONECT 51 52 52 109 CONECT 52 53 110 CONECT 53 54 111 112 CONECT 54 55 113 114 CONECT 55 56 56 115 CONECT 56 57 116 CONECT 57 58 117 118 CONECT 58 59 60 119 CONECT 59 120 CONECT 60 61 61 121 CONECT 61 62 122 CONECT 62 63 63 123 CONECT 63 64 124 CONECT 64 65 65 125 CONECT 65 66 126 CONECT 66 67 68 127 CONECT 67 128 CONECT 68 69 129 130 CONECT 69 70 131 132 CONECT 70 71 133 134 CONECT 71 72 72 73 CONECT 73 135 END