COMPND HMDB0004246 HETATM 1 N1 UNL 1 14.773 -0.745 -0.468 1.00 0.00 N HETATM 2 C1 UNL 1 13.979 -0.334 0.460 1.00 0.00 C HETATM 3 N2 UNL 1 14.042 1.001 0.927 1.00 0.00 N HETATM 4 N3 UNL 1 13.045 -1.242 1.003 1.00 0.00 N HETATM 5 C2 UNL 1 11.698 -0.823 1.244 1.00 0.00 C HETATM 6 C3 UNL 1 10.841 -1.912 1.821 1.00 0.00 C HETATM 7 C4 UNL 1 9.448 -1.488 2.089 1.00 0.00 C HETATM 8 C5 UNL 1 8.643 -1.032 0.923 1.00 0.00 C HETATM 9 N4 UNL 1 8.487 -2.029 -0.109 1.00 0.00 N HETATM 10 C6 UNL 1 8.921 0.326 0.433 1.00 0.00 C HETATM 11 O1 UNL 1 9.196 1.281 1.220 1.00 0.00 O HETATM 12 N5 UNL 1 8.906 0.690 -0.973 1.00 0.00 N HETATM 13 C7 UNL 1 8.610 -0.239 -2.013 1.00 0.00 C HETATM 14 C8 UNL 1 8.456 0.478 -3.311 1.00 0.00 C HETATM 15 C9 UNL 1 8.629 1.900 -2.933 1.00 0.00 C HETATM 16 C10 UNL 1 9.197 1.963 -1.533 1.00 0.00 C HETATM 17 C11 UNL 1 8.818 3.168 -0.836 1.00 0.00 C HETATM 18 O2 UNL 1 9.696 4.147 -1.028 1.00 0.00 O HETATM 19 N6 UNL 1 7.769 3.564 -0.014 1.00 0.00 N HETATM 20 C12 UNL 1 7.769 4.948 0.660 1.00 0.00 C HETATM 21 C13 UNL 1 6.441 5.437 0.217 1.00 0.00 C HETATM 22 C14 UNL 1 5.573 4.225 0.027 1.00 0.00 C HETATM 23 C15 UNL 1 6.530 3.090 0.477 1.00 0.00 C HETATM 24 C16 UNL 1 5.958 1.824 0.019 1.00 0.00 C HETATM 25 O3 UNL 1 6.007 1.376 -1.138 1.00 0.00 O HETATM 26 N7 UNL 1 5.286 1.030 0.985 1.00 0.00 N HETATM 27 C17 UNL 1 4.661 -0.221 0.828 1.00 0.00 C HETATM 28 C18 UNL 1 3.547 -0.282 -0.165 1.00 0.00 C HETATM 29 O4 UNL 1 3.331 0.764 -0.817 1.00 0.00 O HETATM 30 N8 UNL 1 2.829 -1.473 -0.293 1.00 0.00 N HETATM 31 C19 UNL 1 1.725 -1.773 -1.159 1.00 0.00 C HETATM 32 C20 UNL 1 1.588 -3.164 -1.565 1.00 0.00 C HETATM 33 C21 UNL 1 1.431 -4.191 -0.512 1.00 0.00 C HETATM 34 C22 UNL 1 0.179 -4.546 -0.088 1.00 0.00 C HETATM 35 C23 UNL 1 -0.005 -5.516 0.910 1.00 0.00 C HETATM 36 C24 UNL 1 1.112 -6.102 1.455 1.00 0.00 C HETATM 37 C25 UNL 1 2.374 -5.754 1.039 1.00 0.00 C HETATM 38 C26 UNL 1 2.526 -4.810 0.069 1.00 0.00 C HETATM 39 C27 UNL 1 0.507 -1.074 -0.730 1.00 0.00 C HETATM 40 O5 UNL 1 0.659 -0.071 0.063 1.00 0.00 O HETATM 41 N9 UNL 1 -0.772 -1.427 -1.124 1.00 0.00 N HETATM 42 C28 UNL 1 -2.032 -0.793 -0.749 1.00 0.00 C HETATM 43 C29 UNL 1 -3.126 -1.035 -1.684 1.00 0.00 C HETATM 44 O6 UNL 1 -3.388 -2.403 -1.885 1.00 0.00 O HETATM 45 C30 UNL 1 -2.333 -0.776 0.670 1.00 0.00 C HETATM 46 O7 UNL 1 -1.320 -0.451 1.444 1.00 0.00 O HETATM 47 N10 UNL 1 -3.503 -1.040 1.395 1.00 0.00 N HETATM 48 C31 UNL 1 -3.490 -0.763 2.882 1.00 0.00 C HETATM 49 C32 UNL 1 -4.604 -1.550 3.468 1.00 0.00 C HETATM 50 C33 UNL 1 -4.921 -2.536 2.374 1.00 0.00 C HETATM 51 C34 UNL 1 -4.795 -1.594 1.146 1.00 0.00 C HETATM 52 C35 UNL 1 -5.920 -0.671 1.049 1.00 0.00 C HETATM 53 O8 UNL 1 -7.061 -1.096 1.519 1.00 0.00 O HETATM 54 N11 UNL 1 -5.906 0.609 0.507 1.00 0.00 N HETATM 55 C36 UNL 1 -7.176 1.380 0.518 1.00 0.00 C HETATM 56 C37 UNL 1 -6.883 2.829 0.504 1.00 0.00 C HETATM 57 C38 UNL 1 -8.065 3.679 0.516 1.00 0.00 C HETATM 58 C39 UNL 1 -8.673 3.971 1.722 1.00 0.00 C HETATM 59 C40 UNL 1 -9.768 4.810 1.839 1.00 0.00 C HETATM 60 C41 UNL 1 -10.278 5.383 0.688 1.00 0.00 C HETATM 61 C42 UNL 1 -9.698 5.116 -0.530 1.00 0.00 C HETATM 62 C43 UNL 1 -8.603 4.270 -0.600 1.00 0.00 C HETATM 63 C44 UNL 1 -7.949 0.927 -0.653 1.00 0.00 C HETATM 64 O9 UNL 1 -7.364 0.229 -1.533 1.00 0.00 O HETATM 65 N12 UNL 1 -9.326 1.215 -0.847 1.00 0.00 N HETATM 66 C45 UNL 1 -10.005 0.682 -2.018 1.00 0.00 C HETATM 67 C46 UNL 1 -11.054 -0.298 -1.446 1.00 0.00 C HETATM 68 C47 UNL 1 -10.354 -1.361 -0.671 1.00 0.00 C HETATM 69 C48 UNL 1 -11.289 -2.369 -0.083 1.00 0.00 C HETATM 70 N13 UNL 1 -12.241 -1.822 0.839 1.00 0.00 N HETATM 71 C49 UNL 1 -13.304 -0.973 0.460 1.00 0.00 C HETATM 72 N14 UNL 1 -14.016 -1.228 -0.599 1.00 0.00 N HETATM 73 N15 UNL 1 -13.640 0.172 1.210 1.00 0.00 N HETATM 74 C50 UNL 1 -10.742 1.668 -2.790 1.00 0.00 C HETATM 75 O10 UNL 1 -10.813 2.864 -2.501 1.00 0.00 O HETATM 76 O11 UNL 1 -11.416 1.230 -3.944 1.00 0.00 O HETATM 77 H1 UNL 1 14.736 -1.722 -0.817 1.00 0.00 H HETATM 78 H2 UNL 1 13.737 1.804 0.350 1.00 0.00 H HETATM 79 H3 UNL 1 14.407 1.198 1.885 1.00 0.00 H HETATM 80 H4 UNL 1 13.345 -2.207 1.226 1.00 0.00 H HETATM 81 H5 UNL 1 11.188 -0.503 0.286 1.00 0.00 H HETATM 82 H6 UNL 1 11.649 0.063 1.901 1.00 0.00 H HETATM 83 H7 UNL 1 11.365 -2.250 2.765 1.00 0.00 H HETATM 84 H8 UNL 1 10.851 -2.832 1.185 1.00 0.00 H HETATM 85 H9 UNL 1 8.910 -2.372 2.542 1.00 0.00 H HETATM 86 H10 UNL 1 9.381 -0.707 2.879 1.00 0.00 H HETATM 87 H11 UNL 1 7.571 -0.942 1.355 1.00 0.00 H HETATM 88 H12 UNL 1 9.420 -2.517 -0.192 1.00 0.00 H HETATM 89 H13 UNL 1 7.836 -2.763 0.241 1.00 0.00 H HETATM 90 H14 UNL 1 9.309 -1.106 -2.102 1.00 0.00 H HETATM 91 H15 UNL 1 7.598 -0.710 -1.805 1.00 0.00 H HETATM 92 H16 UNL 1 9.153 0.132 -4.084 1.00 0.00 H HETATM 93 H17 UNL 1 7.438 0.334 -3.755 1.00 0.00 H HETATM 94 H18 UNL 1 7.682 2.473 -3.037 1.00 0.00 H HETATM 95 H19 UNL 1 9.344 2.390 -3.618 1.00 0.00 H HETATM 96 H20 UNL 1 10.344 1.985 -1.666 1.00 0.00 H HETATM 97 H21 UNL 1 8.634 5.510 0.342 1.00 0.00 H HETATM 98 H22 UNL 1 7.790 4.774 1.751 1.00 0.00 H HETATM 99 H23 UNL 1 6.500 6.060 -0.714 1.00 0.00 H HETATM 100 H24 UNL 1 5.938 6.035 1.034 1.00 0.00 H HETATM 101 H25 UNL 1 5.480 4.074 -1.078 1.00 0.00 H HETATM 102 H26 UNL 1 4.635 4.216 0.571 1.00 0.00 H HETATM 103 H27 UNL 1 6.463 3.149 1.602 1.00 0.00 H HETATM 104 H28 UNL 1 5.273 1.483 1.981 1.00 0.00 H HETATM 105 H29 UNL 1 5.428 -0.947 0.417 1.00 0.00 H HETATM 106 H30 UNL 1 4.345 -0.702 1.779 1.00 0.00 H HETATM 107 H31 UNL 1 3.113 -2.291 0.330 1.00 0.00 H HETATM 108 H32 UNL 1 2.004 -1.184 -2.130 1.00 0.00 H HETATM 109 H33 UNL 1 0.720 -3.285 -2.267 1.00 0.00 H HETATM 110 H34 UNL 1 2.462 -3.487 -2.254 1.00 0.00 H HETATM 111 H35 UNL 1 -0.745 -4.111 -0.502 1.00 0.00 H HETATM 112 H36 UNL 1 -1.010 -5.799 1.245 1.00 0.00 H HETATM 113 H37 UNL 1 1.032 -6.868 2.238 1.00 0.00 H HETATM 114 H38 UNL 1 3.265 -6.236 1.482 1.00 0.00 H HETATM 115 H39 UNL 1 3.523 -4.521 -0.278 1.00 0.00 H HETATM 116 H40 UNL 1 -0.857 -2.247 -1.805 1.00 0.00 H HETATM 117 H41 UNL 1 -1.736 0.347 -0.913 1.00 0.00 H HETATM 118 H42 UNL 1 -4.063 -0.606 -1.286 1.00 0.00 H HETATM 119 H43 UNL 1 -2.994 -0.521 -2.678 1.00 0.00 H HETATM 120 H44 UNL 1 -3.848 -2.459 -2.765 1.00 0.00 H HETATM 121 H45 UNL 1 -2.505 -0.959 3.303 1.00 0.00 H HETATM 122 H46 UNL 1 -3.706 0.326 3.008 1.00 0.00 H HETATM 123 H47 UNL 1 -4.180 -2.086 4.363 1.00 0.00 H HETATM 124 H48 UNL 1 -5.485 -0.944 3.761 1.00 0.00 H HETATM 125 H49 UNL 1 -5.947 -2.865 2.448 1.00 0.00 H HETATM 126 H50 UNL 1 -4.158 -3.332 2.297 1.00 0.00 H HETATM 127 H51 UNL 1 -4.835 -2.276 0.251 1.00 0.00 H HETATM 128 H52 UNL 1 -5.081 1.044 0.103 1.00 0.00 H HETATM 129 H53 UNL 1 -7.736 1.091 1.446 1.00 0.00 H HETATM 130 H54 UNL 1 -6.211 3.129 1.367 1.00 0.00 H HETATM 131 H55 UNL 1 -6.302 3.064 -0.454 1.00 0.00 H HETATM 132 H56 UNL 1 -8.301 3.537 2.659 1.00 0.00 H HETATM 133 H57 UNL 1 -10.197 5.001 2.819 1.00 0.00 H HETATM 134 H58 UNL 1 -11.137 6.037 0.767 1.00 0.00 H HETATM 135 H59 UNL 1 -10.114 5.573 -1.406 1.00 0.00 H HETATM 136 H60 UNL 1 -8.153 4.060 -1.555 1.00 0.00 H HETATM 137 H61 UNL 1 -9.819 1.784 -0.138 1.00 0.00 H HETATM 138 H62 UNL 1 -9.302 0.096 -2.637 1.00 0.00 H HETATM 139 H63 UNL 1 -11.671 -0.669 -2.266 1.00 0.00 H HETATM 140 H64 UNL 1 -11.680 0.303 -0.772 1.00 0.00 H HETATM 141 H65 UNL 1 -9.788 -0.860 0.150 1.00 0.00 H HETATM 142 H66 UNL 1 -9.610 -1.907 -1.323 1.00 0.00 H HETATM 143 H67 UNL 1 -11.815 -2.866 -0.953 1.00 0.00 H HETATM 144 H68 UNL 1 -10.720 -3.226 0.391 1.00 0.00 H HETATM 145 H69 UNL 1 -12.106 -2.089 1.868 1.00 0.00 H HETATM 146 H70 UNL 1 -13.774 -2.095 -1.165 1.00 0.00 H HETATM 147 H71 UNL 1 -13.848 0.169 2.235 1.00 0.00 H HETATM 148 H72 UNL 1 -13.678 1.082 0.708 1.00 0.00 H HETATM 149 H73 UNL 1 -12.110 0.503 -3.860 1.00 0.00 H CONECT 1 2 2 77 CONECT 2 3 4 CONECT 3 78 79 CONECT 4 5 80 CONECT 5 6 81 82 CONECT 6 7 83 84 CONECT 7 8 85 86 CONECT 8 9 10 87 CONECT 9 88 89 CONECT 10 11 11 12 CONECT 12 13 16 CONECT 13 14 90 91 CONECT 14 15 92 93 CONECT 15 16 94 95 CONECT 16 17 96 CONECT 17 18 18 19 CONECT 19 20 23 CONECT 20 21 97 98 CONECT 21 22 99 100 CONECT 22 23 101 102 CONECT 23 24 103 CONECT 24 25 25 26 CONECT 26 27 104 CONECT 27 28 105 106 CONECT 28 29 29 30 CONECT 30 31 107 CONECT 31 32 39 108 CONECT 32 33 109 110 CONECT 33 34 34 38 CONECT 34 35 111 CONECT 35 36 36 112 CONECT 36 37 113 CONECT 37 38 38 114 CONECT 38 115 CONECT 39 40 40 41 CONECT 41 42 116 CONECT 42 43 45 117 CONECT 43 44 118 119 CONECT 44 120 CONECT 45 46 46 47 CONECT 47 48 51 CONECT 48 49 121 122 CONECT 49 50 123 124 CONECT 50 51 125 126 CONECT 51 52 127 CONECT 52 53 53 54 CONECT 54 55 128 CONECT 55 56 63 129 CONECT 56 57 130 131 CONECT 57 58 58 62 CONECT 58 59 132 CONECT 59 60 60 133 CONECT 60 61 134 CONECT 61 62 62 135 CONECT 62 136 CONECT 63 64 64 65 CONECT 65 66 137 CONECT 66 67 74 138 CONECT 67 68 139 140 CONECT 68 69 141 142 CONECT 69 70 143 144 CONECT 70 71 145 CONECT 71 72 72 73 CONECT 72 146 CONECT 73 147 148 CONECT 74 75 75 76 CONECT 76 149 END