COMPND HMDB0289086 HETATM 1 C1 UNL 1 5.884 5.216 -3.372 1.00 0.00 C HETATM 2 C2 UNL 1 5.091 5.972 -2.307 1.00 0.00 C HETATM 3 C3 UNL 1 3.667 5.770 -2.624 1.00 0.00 C HETATM 4 C4 UNL 1 2.746 5.215 -1.880 1.00 0.00 C HETATM 5 C5 UNL 1 3.051 4.682 -0.519 1.00 0.00 C HETATM 6 C6 UNL 1 2.765 3.227 -0.475 1.00 0.00 C HETATM 7 C7 UNL 1 3.713 2.338 -0.228 1.00 0.00 C HETATM 8 C8 UNL 1 5.126 2.592 0.039 1.00 0.00 C HETATM 9 C9 UNL 1 5.678 1.955 1.195 1.00 0.00 C HETATM 10 C10 UNL 1 6.202 2.507 2.232 1.00 0.00 C HETATM 11 C11 UNL 1 6.339 3.931 2.504 1.00 0.00 C HETATM 12 C12 UNL 1 6.058 4.214 3.916 1.00 0.00 C HETATM 13 C13 UNL 1 5.153 4.863 4.512 1.00 0.00 C HETATM 14 C14 UNL 1 4.008 5.565 3.935 1.00 0.00 C HETATM 15 C15 UNL 1 2.793 5.086 4.698 1.00 0.00 C HETATM 16 C16 UNL 1 1.782 4.425 4.256 1.00 0.00 C HETATM 17 C17 UNL 1 1.695 4.030 2.872 1.00 0.00 C HETATM 18 C18 UNL 1 0.655 3.377 2.432 1.00 0.00 C HETATM 19 C19 UNL 1 -0.448 3.038 3.362 1.00 0.00 C HETATM 20 O1 UNL 1 -1.077 4.177 3.862 1.00 0.00 O HETATM 21 C20 UNL 1 -1.503 2.260 2.595 1.00 0.00 C HETATM 22 C21 UNL 1 -0.938 0.953 2.040 1.00 0.00 C HETATM 23 C22 UNL 1 -2.023 0.328 1.270 1.00 0.00 C HETATM 24 O2 UNL 1 -1.925 0.213 0.016 1.00 0.00 O HETATM 25 O3 UNL 1 -3.167 -0.140 1.875 1.00 0.00 O HETATM 26 C23 UNL 1 -4.193 -0.713 1.121 1.00 0.00 C HETATM 27 C24 UNL 1 -5.289 0.377 1.077 1.00 0.00 C HETATM 28 O4 UNL 1 -4.631 1.473 0.420 1.00 0.00 O HETATM 29 C25 UNL 1 -5.263 2.676 0.221 1.00 0.00 C HETATM 30 O5 UNL 1 -6.461 2.783 0.650 1.00 0.00 O HETATM 31 C26 UNL 1 -4.629 3.826 -0.450 1.00 0.00 C HETATM 32 C27 UNL 1 -3.560 3.381 -1.438 1.00 0.00 C HETATM 33 C28 UNL 1 -4.201 2.514 -2.485 1.00 0.00 C HETATM 34 C29 UNL 1 -3.292 2.038 -3.554 1.00 0.00 C HETATM 35 C30 UNL 1 -2.134 1.201 -3.088 1.00 0.00 C HETATM 36 C31 UNL 1 -1.291 0.764 -4.277 1.00 0.00 C HETATM 37 C32 UNL 1 -0.103 -0.094 -3.780 1.00 0.00 C HETATM 38 C33 UNL 1 0.693 -0.555 -4.949 1.00 0.00 C HETATM 39 C34 UNL 1 1.906 -1.351 -4.695 1.00 0.00 C HETATM 40 C35 UNL 1 1.838 -2.629 -3.970 1.00 0.00 C HETATM 41 C36 UNL 1 1.460 -2.604 -2.546 1.00 0.00 C HETATM 42 O6 UNL 1 0.377 -2.902 -1.932 1.00 0.00 O HETATM 43 C37 UNL 1 0.436 -2.746 -0.626 1.00 0.00 C HETATM 44 C38 UNL 1 -0.684 -3.030 0.282 1.00 0.00 C HETATM 45 C39 UNL 1 -0.608 -4.390 0.885 1.00 0.00 C HETATM 46 C40 UNL 1 0.636 -4.646 1.677 1.00 0.00 C HETATM 47 C41 UNL 1 0.593 -6.073 2.280 1.00 0.00 C HETATM 48 C42 UNL 1 -0.618 -6.191 3.192 1.00 0.00 C HETATM 49 C43 UNL 1 1.679 -2.300 -0.333 1.00 0.00 C HETATM 50 C44 UNL 1 2.254 -1.939 0.995 1.00 0.00 C HETATM 51 C45 UNL 1 2.348 -2.202 -1.520 1.00 0.00 C HETATM 52 C46 UNL 1 3.746 -1.770 -1.684 1.00 0.00 C HETATM 53 C47 UNL 1 -4.733 -2.010 1.557 1.00 0.00 C HETATM 54 O7 UNL 1 -3.825 -3.039 1.606 1.00 0.00 O HETATM 55 P1 UNL 1 -4.569 -4.482 2.096 1.00 0.00 P HETATM 56 O8 UNL 1 -4.317 -4.666 3.566 1.00 0.00 O HETATM 57 O9 UNL 1 -6.220 -4.353 1.826 1.00 0.00 O1- HETATM 58 O10 UNL 1 -3.922 -5.802 1.236 1.00 0.00 O HETATM 59 C48 UNL 1 -3.927 -5.526 -0.138 1.00 0.00 C HETATM 60 C49 UNL 1 -3.328 -6.722 -0.839 1.00 0.00 C HETATM 61 N1 UNL 1 -3.284 -6.536 -2.276 1.00 0.00 N1+ HETATM 62 C50 UNL 1 -4.609 -6.567 -2.849 1.00 0.00 C HETATM 63 C51 UNL 1 -2.499 -7.593 -2.852 1.00 0.00 C HETATM 64 C52 UNL 1 -2.672 -5.278 -2.653 1.00 0.00 C HETATM 65 H1 UNL 1 6.957 5.434 -3.195 1.00 0.00 H HETATM 66 H2 UNL 1 5.597 5.649 -4.346 1.00 0.00 H HETATM 67 H3 UNL 1 5.647 4.149 -3.280 1.00 0.00 H HETATM 68 H4 UNL 1 5.385 5.701 -1.306 1.00 0.00 H HETATM 69 H5 UNL 1 5.320 7.062 -2.518 1.00 0.00 H HETATM 70 H6 UNL 1 3.366 6.146 -3.632 1.00 0.00 H HETATM 71 H7 UNL 1 1.729 5.150 -2.280 1.00 0.00 H HETATM 72 H8 UNL 1 2.218 5.187 0.114 1.00 0.00 H HETATM 73 H9 UNL 1 4.002 5.020 -0.184 1.00 0.00 H HETATM 74 H10 UNL 1 1.726 2.879 -0.662 1.00 0.00 H HETATM 75 H11 UNL 1 3.318 1.283 -0.234 1.00 0.00 H HETATM 76 H12 UNL 1 5.297 3.695 -0.006 1.00 0.00 H HETATM 77 H13 UNL 1 5.656 2.252 -0.927 1.00 0.00 H HETATM 78 H14 UNL 1 5.652 0.838 1.204 1.00 0.00 H HETATM 79 H15 UNL 1 6.615 1.851 3.047 1.00 0.00 H HETATM 80 H16 UNL 1 5.796 4.591 1.802 1.00 0.00 H HETATM 81 H17 UNL 1 7.423 4.207 2.329 1.00 0.00 H HETATM 82 H18 UNL 1 6.864 3.713 4.592 1.00 0.00 H HETATM 83 H19 UNL 1 5.205 4.927 5.641 1.00 0.00 H HETATM 84 H20 UNL 1 4.110 6.646 4.253 1.00 0.00 H HETATM 85 H21 UNL 1 3.810 5.450 2.889 1.00 0.00 H HETATM 86 H22 UNL 1 2.800 5.354 5.790 1.00 0.00 H HETATM 87 H23 UNL 1 0.985 4.168 4.955 1.00 0.00 H HETATM 88 H24 UNL 1 2.477 4.240 2.180 1.00 0.00 H HETATM 89 H25 UNL 1 0.575 3.076 1.385 1.00 0.00 H HETATM 90 H26 UNL 1 -0.024 2.389 4.146 1.00 0.00 H HETATM 91 H27 UNL 1 -1.939 3.868 4.287 1.00 0.00 H HETATM 92 H28 UNL 1 -2.386 2.041 3.244 1.00 0.00 H HETATM 93 H29 UNL 1 -1.891 2.822 1.722 1.00 0.00 H HETATM 94 H30 UNL 1 -0.103 1.171 1.376 1.00 0.00 H HETATM 95 H31 UNL 1 -0.673 0.293 2.894 1.00 0.00 H HETATM 96 H32 UNL 1 -3.861 -0.775 0.054 1.00 0.00 H HETATM 97 H33 UNL 1 -5.523 0.718 2.096 1.00 0.00 H HETATM 98 H34 UNL 1 -6.167 0.069 0.521 1.00 0.00 H HETATM 99 H35 UNL 1 -4.210 4.528 0.293 1.00 0.00 H HETATM 100 H36 UNL 1 -5.445 4.382 -0.996 1.00 0.00 H HETATM 101 H37 UNL 1 -3.022 4.246 -1.865 1.00 0.00 H HETATM 102 H38 UNL 1 -2.816 2.764 -0.885 1.00 0.00 H HETATM 103 H39 UNL 1 -4.611 1.622 -1.921 1.00 0.00 H HETATM 104 H40 UNL 1 -5.091 3.057 -2.876 1.00 0.00 H HETATM 105 H41 UNL 1 -2.891 2.914 -4.139 1.00 0.00 H HETATM 106 H42 UNL 1 -3.917 1.477 -4.304 1.00 0.00 H HETATM 107 H43 UNL 1 -2.570 0.295 -2.613 1.00 0.00 H HETATM 108 H44 UNL 1 -1.533 1.725 -2.327 1.00 0.00 H HETATM 109 H45 UNL 1 -0.916 1.619 -4.846 1.00 0.00 H HETATM 110 H46 UNL 1 -1.928 0.166 -4.957 1.00 0.00 H HETATM 111 H47 UNL 1 -0.617 -0.988 -3.359 1.00 0.00 H HETATM 112 H48 UNL 1 0.431 0.509 -3.054 1.00 0.00 H HETATM 113 H49 UNL 1 0.013 -1.080 -5.713 1.00 0.00 H HETATM 114 H50 UNL 1 1.045 0.405 -5.468 1.00 0.00 H HETATM 115 H51 UNL 1 2.617 -0.664 -4.134 1.00 0.00 H HETATM 116 H52 UNL 1 2.486 -1.490 -5.680 1.00 0.00 H HETATM 117 H53 UNL 1 1.227 -3.391 -4.533 1.00 0.00 H HETATM 118 H54 UNL 1 2.880 -3.082 -4.010 1.00 0.00 H HETATM 119 H55 UNL 1 -1.672 -2.957 -0.237 1.00 0.00 H HETATM 120 H56 UNL 1 -0.704 -2.300 1.132 1.00 0.00 H HETATM 121 H57 UNL 1 -0.645 -5.116 0.025 1.00 0.00 H HETATM 122 H58 UNL 1 -1.480 -4.609 1.551 1.00 0.00 H HETATM 123 H59 UNL 1 1.523 -4.634 0.989 1.00 0.00 H HETATM 124 H60 UNL 1 0.823 -3.938 2.493 1.00 0.00 H HETATM 125 H61 UNL 1 1.499 -6.210 2.884 1.00 0.00 H HETATM 126 H62 UNL 1 0.514 -6.802 1.452 1.00 0.00 H HETATM 127 H63 UNL 1 -0.777 -5.182 3.629 1.00 0.00 H HETATM 128 H64 UNL 1 -1.545 -6.415 2.621 1.00 0.00 H HETATM 129 H65 UNL 1 -0.414 -6.890 4.019 1.00 0.00 H HETATM 130 H66 UNL 1 2.836 -0.997 0.939 1.00 0.00 H HETATM 131 H67 UNL 1 1.442 -1.763 1.722 1.00 0.00 H HETATM 132 H68 UNL 1 2.914 -2.724 1.394 1.00 0.00 H HETATM 133 H69 UNL 1 4.115 -1.876 -2.727 1.00 0.00 H HETATM 134 H70 UNL 1 4.444 -2.411 -1.060 1.00 0.00 H HETATM 135 H71 UNL 1 3.908 -0.740 -1.330 1.00 0.00 H HETATM 136 H72 UNL 1 -5.540 -2.319 0.822 1.00 0.00 H HETATM 137 H73 UNL 1 -5.252 -1.982 2.543 1.00 0.00 H HETATM 138 H74 UNL 1 -4.965 -5.340 -0.502 1.00 0.00 H HETATM 139 H75 UNL 1 -3.372 -4.603 -0.296 1.00 0.00 H HETATM 140 H76 UNL 1 -3.951 -7.599 -0.613 1.00 0.00 H HETATM 141 H77 UNL 1 -2.322 -6.884 -0.411 1.00 0.00 H HETATM 142 H78 UNL 1 -5.358 -7.001 -2.174 1.00 0.00 H HETATM 143 H79 UNL 1 -4.584 -7.101 -3.828 1.00 0.00 H HETATM 144 H80 UNL 1 -4.964 -5.528 -3.100 1.00 0.00 H HETATM 145 H81 UNL 1 -3.089 -8.375 -3.333 1.00 0.00 H HETATM 146 H82 UNL 1 -1.822 -8.050 -2.089 1.00 0.00 H HETATM 147 H83 UNL 1 -1.794 -7.202 -3.642 1.00 0.00 H HETATM 148 H84 UNL 1 -2.283 -5.419 -3.697 1.00 0.00 H HETATM 149 H85 UNL 1 -1.806 -4.995 -2.052 1.00 0.00 H HETATM 150 H86 UNL 1 -3.418 -4.450 -2.728 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 68 69 CONECT 3 4 4 70 CONECT 4 5 71 CONECT 5 6 72 73 CONECT 6 7 7 74 CONECT 7 8 75 CONECT 8 9 76 77 CONECT 9 10 10 78 CONECT 10 11 79 CONECT 11 12 80 81 CONECT 12 13 13 82 CONECT 13 14 83 CONECT 14 15 84 85 CONECT 15 16 16 86 CONECT 16 17 87 CONECT 17 18 18 88 CONECT 18 19 89 CONECT 19 20 21 90 CONECT 20 91 CONECT 21 22 92 93 CONECT 22 23 94 95 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 53 96 CONECT 27 28 97 98 CONECT 28 29 CONECT 29 30 30 31 CONECT 31 32 99 100 CONECT 32 33 101 102 CONECT 33 34 103 104 CONECT 34 35 105 106 CONECT 35 36 107 108 CONECT 36 37 109 110 CONECT 37 38 111 112 CONECT 38 39 113 114 CONECT 39 40 115 116 CONECT 40 41 117 118 CONECT 41 42 51 51 CONECT 42 43 CONECT 43 44 49 49 CONECT 44 45 119 120 CONECT 45 46 121 122 CONECT 46 47 123 124 CONECT 47 48 125 126 CONECT 48 127 128 129 CONECT 49 50 51 CONECT 50 130 131 132 CONECT 51 52 CONECT 52 133 134 135 CONECT 53 54 136 137 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 58 59 CONECT 59 60 138 139 CONECT 60 61 140 141 CONECT 61 62 63 64 CONECT 62 142 143 144 CONECT 63 145 146 147 CONECT 64 148 149 150 END