COMPND HMDB0013020 HETATM 1 C1 UNL 1 -12.737 -2.198 4.080 1.00 0.00 C HETATM 2 S1 UNL 1 -14.188 -2.074 3.067 1.00 0.00 S HETATM 3 C2 UNL 1 -14.709 -0.429 2.620 1.00 0.00 C HETATM 4 C3 UNL 1 -13.770 0.302 1.722 1.00 0.00 C HETATM 5 C4 UNL 1 -12.414 0.596 2.285 1.00 0.00 C HETATM 6 N1 UNL 1 -11.662 1.278 1.222 1.00 0.00 N HETATM 7 C5 UNL 1 -10.448 0.653 0.754 1.00 0.00 C HETATM 8 O1 UNL 1 -10.017 -0.383 1.139 1.00 0.00 O HETATM 9 C6 UNL 1 -9.770 1.544 -0.333 1.00 0.00 C HETATM 10 C7 UNL 1 -10.615 1.292 -1.557 1.00 0.00 C HETATM 11 C8 UNL 1 -10.184 2.060 -2.740 1.00 0.00 C HETATM 12 C9 UNL 1 -10.300 3.557 -2.510 1.00 0.00 C HETATM 13 C10 UNL 1 -11.026 1.618 -3.941 1.00 0.00 C HETATM 14 N2 UNL 1 -8.452 1.085 -0.501 1.00 0.00 N HETATM 15 C11 UNL 1 -7.552 0.653 0.487 1.00 0.00 C HETATM 16 O2 UNL 1 -7.877 0.581 1.714 1.00 0.00 O HETATM 17 C12 UNL 1 -6.190 0.274 0.133 1.00 0.00 C HETATM 18 C13 UNL 1 -5.865 0.249 -1.324 1.00 0.00 C HETATM 19 C14 UNL 1 -6.588 -0.691 -2.176 1.00 0.00 C HETATM 20 C15 UNL 1 -7.528 -1.627 -1.878 1.00 0.00 C HETATM 21 N3 UNL 1 -7.876 -2.243 -3.030 1.00 0.00 N HETATM 22 C16 UNL 1 -7.160 -1.700 -4.047 1.00 0.00 C HETATM 23 N4 UNL 1 -6.377 -0.758 -3.522 1.00 0.00 N HETATM 24 N5 UNL 1 -5.805 -0.988 0.719 1.00 0.00 N HETATM 25 C17 UNL 1 -4.409 -1.153 1.072 1.00 0.00 C HETATM 26 O3 UNL 1 -3.666 -0.175 0.894 1.00 0.00 O HETATM 27 C18 UNL 1 -3.974 -2.459 1.593 1.00 0.00 C HETATM 28 N6 UNL 1 -2.531 -2.453 1.782 1.00 0.00 N HETATM 29 C19 UNL 1 -1.707 -2.136 0.670 1.00 0.00 C HETATM 30 O4 UNL 1 -2.314 -1.837 -0.421 1.00 0.00 O HETATM 31 C20 UNL 1 -0.247 -2.121 0.684 1.00 0.00 C HETATM 32 N7 UNL 1 0.268 -0.888 0.137 1.00 0.00 N HETATM 33 C21 UNL 1 1.601 -0.553 -0.087 1.00 0.00 C HETATM 34 O5 UNL 1 2.566 -1.336 0.128 1.00 0.00 O HETATM 35 C22 UNL 1 1.944 0.788 -0.600 1.00 0.00 C HETATM 36 C23 UNL 1 0.893 1.343 -1.475 1.00 0.00 C HETATM 37 N8 UNL 1 3.268 0.743 -1.232 1.00 0.00 N HETATM 38 C24 UNL 1 4.408 0.879 -0.475 1.00 0.00 C HETATM 39 O6 UNL 1 4.298 1.015 0.829 1.00 0.00 O HETATM 40 C25 UNL 1 5.807 0.907 -0.901 1.00 0.00 C HETATM 41 C26 UNL 1 6.163 1.024 -2.344 1.00 0.00 C HETATM 42 C27 UNL 1 5.795 -0.119 -3.204 1.00 0.00 C HETATM 43 C28 UNL 1 4.845 -0.315 -4.160 1.00 0.00 C HETATM 44 N9 UNL 1 4.892 -1.539 -4.690 1.00 0.00 N HETATM 45 C29 UNL 1 5.902 -2.239 -4.099 1.00 0.00 C HETATM 46 C30 UNL 1 6.356 -3.525 -4.293 1.00 0.00 C HETATM 47 C31 UNL 1 7.435 -3.949 -3.521 1.00 0.00 C HETATM 48 C32 UNL 1 7.996 -3.095 -2.617 1.00 0.00 C HETATM 49 C33 UNL 1 7.533 -1.788 -2.421 1.00 0.00 C HETATM 50 C34 UNL 1 6.461 -1.376 -3.187 1.00 0.00 C HETATM 51 N10 UNL 1 6.682 1.652 -0.006 1.00 0.00 N HETATM 52 C35 UNL 1 7.653 1.084 0.839 1.00 0.00 C HETATM 53 O7 UNL 1 7.810 -0.160 0.864 1.00 0.00 O HETATM 54 C36 UNL 1 8.490 1.945 1.687 1.00 0.00 C HETATM 55 C37 UNL 1 9.086 3.042 0.761 1.00 0.00 C HETATM 56 C38 UNL 1 9.977 3.947 1.517 1.00 0.00 C HETATM 57 C39 UNL 1 9.478 5.059 2.222 1.00 0.00 C HETATM 58 N11 UNL 1 10.509 5.690 2.792 1.00 0.00 N HETATM 59 C40 UNL 1 11.633 4.987 2.447 1.00 0.00 C HETATM 60 N12 UNL 1 11.289 3.937 1.678 1.00 0.00 N HETATM 61 N13 UNL 1 9.545 1.287 2.404 1.00 0.00 N HETATM 62 C41 UNL 1 10.563 0.538 1.767 1.00 0.00 C HETATM 63 O8 UNL 1 10.441 0.452 0.484 1.00 0.00 O HETATM 64 C42 UNL 1 11.717 -0.134 2.362 1.00 0.00 C HETATM 65 C43 UNL 1 11.650 -0.531 3.778 1.00 0.00 C HETATM 66 C44 UNL 1 11.467 0.535 4.771 1.00 0.00 C HETATM 67 N14 UNL 1 12.063 1.803 4.577 1.00 0.00 N HETATM 68 O9 UNL 1 10.782 0.365 5.821 1.00 0.00 O HETATM 69 N15 UNL 1 12.082 -1.268 1.521 1.00 0.00 N HETATM 70 C45 UNL 1 12.719 -1.048 0.283 1.00 0.00 C HETATM 71 O10 UNL 1 12.952 0.128 -0.097 1.00 0.00 O HETATM 72 C46 UNL 1 13.084 -2.251 -0.533 1.00 0.00 C HETATM 73 N16 UNL 1 13.582 -1.799 -1.824 1.00 0.00 N HETATM 74 C47 UNL 1 0.278 -3.195 -0.330 1.00 0.00 C HETATM 75 C48 UNL 1 -0.232 -2.872 -1.722 1.00 0.00 C HETATM 76 C49 UNL 1 -0.143 -4.570 0.041 1.00 0.00 C HETATM 77 C50 UNL 1 -12.425 1.591 3.396 1.00 0.00 C HETATM 78 N17 UNL 1 -13.012 1.447 4.657 1.00 0.00 N HETATM 79 O11 UNL 1 -11.835 2.711 3.187 1.00 0.00 O HETATM 80 H1 UNL 1 -12.923 -2.994 4.859 1.00 0.00 H HETATM 81 H2 UNL 1 -11.849 -2.516 3.485 1.00 0.00 H HETATM 82 H3 UNL 1 -12.458 -1.296 4.654 1.00 0.00 H HETATM 83 H4 UNL 1 -15.678 -0.514 2.051 1.00 0.00 H HETATM 84 H5 UNL 1 -14.985 0.195 3.516 1.00 0.00 H HETATM 85 H6 UNL 1 -13.582 -0.367 0.827 1.00 0.00 H HETATM 86 H7 UNL 1 -14.232 1.207 1.266 1.00 0.00 H HETATM 87 H8 UNL 1 -11.913 -0.324 2.584 1.00 0.00 H HETATM 88 H9 UNL 1 -11.992 2.173 0.822 1.00 0.00 H HETATM 89 H10 UNL 1 -9.780 2.544 0.100 1.00 0.00 H HETATM 90 H11 UNL 1 -11.704 1.441 -1.316 1.00 0.00 H HETATM 91 H12 UNL 1 -10.531 0.185 -1.791 1.00 0.00 H HETATM 92 H13 UNL 1 -9.103 1.841 -2.946 1.00 0.00 H HETATM 93 H14 UNL 1 -11.288 3.735 -2.004 1.00 0.00 H HETATM 94 H15 UNL 1 -9.443 4.007 -2.000 1.00 0.00 H HETATM 95 H16 UNL 1 -10.313 4.006 -3.532 1.00 0.00 H HETATM 96 H17 UNL 1 -11.385 0.595 -3.710 1.00 0.00 H HETATM 97 H18 UNL 1 -11.889 2.303 -4.001 1.00 0.00 H HETATM 98 H19 UNL 1 -10.354 1.649 -4.829 1.00 0.00 H HETATM 99 H20 UNL 1 -8.077 1.094 -1.507 1.00 0.00 H HETATM 100 H21 UNL 1 -5.498 1.067 0.584 1.00 0.00 H HETATM 101 H22 UNL 1 -4.779 0.073 -1.503 1.00 0.00 H HETATM 102 H23 UNL 1 -6.027 1.291 -1.706 1.00 0.00 H HETATM 103 H24 UNL 1 -7.953 -1.874 -0.921 1.00 0.00 H HETATM 104 H25 UNL 1 -7.254 -2.001 -5.072 1.00 0.00 H HETATM 105 H26 UNL 1 -5.701 -0.171 -4.086 1.00 0.00 H HETATM 106 H27 UNL 1 -6.471 -1.762 0.901 1.00 0.00 H HETATM 107 H28 UNL 1 -4.453 -2.587 2.621 1.00 0.00 H HETATM 108 H29 UNL 1 -4.286 -3.323 0.965 1.00 0.00 H HETATM 109 H30 UNL 1 -2.099 -2.686 2.720 1.00 0.00 H HETATM 110 H31 UNL 1 0.204 -2.369 1.640 1.00 0.00 H HETATM 111 H32 UNL 1 -0.469 -0.154 -0.093 1.00 0.00 H HETATM 112 H33 UNL 1 2.067 1.455 0.343 1.00 0.00 H HETATM 113 H34 UNL 1 0.110 0.646 -1.821 1.00 0.00 H HETATM 114 H35 UNL 1 1.326 1.764 -2.442 1.00 0.00 H HETATM 115 H36 UNL 1 0.329 2.184 -0.972 1.00 0.00 H HETATM 116 H37 UNL 1 3.240 0.631 -2.274 1.00 0.00 H HETATM 117 H38 UNL 1 6.187 -0.212 -0.642 1.00 0.00 H HETATM 118 H39 UNL 1 5.632 1.939 -2.753 1.00 0.00 H HETATM 119 H40 UNL 1 7.258 1.213 -2.406 1.00 0.00 H HETATM 120 H41 UNL 1 4.111 0.456 -4.468 1.00 0.00 H HETATM 121 H42 UNL 1 4.289 -1.963 -5.428 1.00 0.00 H HETATM 122 H43 UNL 1 5.937 -4.220 -4.998 1.00 0.00 H HETATM 123 H44 UNL 1 7.833 -4.982 -3.638 1.00 0.00 H HETATM 124 H45 UNL 1 8.839 -3.393 -1.994 1.00 0.00 H HETATM 125 H46 UNL 1 7.973 -1.115 -1.733 1.00 0.00 H HETATM 126 H47 UNL 1 6.541 2.691 -0.032 1.00 0.00 H HETATM 127 H48 UNL 1 7.881 2.549 2.426 1.00 0.00 H HETATM 128 H49 UNL 1 9.553 2.529 -0.093 1.00 0.00 H HETATM 129 H50 UNL 1 8.219 3.623 0.389 1.00 0.00 H HETATM 130 H51 UNL 1 8.415 5.333 2.278 1.00 0.00 H HETATM 131 H52 UNL 1 12.601 5.299 2.781 1.00 0.00 H HETATM 132 H53 UNL 1 11.936 3.218 1.257 1.00 0.00 H HETATM 133 H54 UNL 1 9.567 1.336 3.463 1.00 0.00 H HETATM 134 H55 UNL 1 12.630 0.580 2.227 1.00 0.00 H HETATM 135 H56 UNL 1 10.912 -1.381 3.965 1.00 0.00 H HETATM 136 H57 UNL 1 12.633 -1.039 4.065 1.00 0.00 H HETATM 137 H58 UNL 1 11.569 2.622 4.125 1.00 0.00 H HETATM 138 H59 UNL 1 13.072 1.923 4.919 1.00 0.00 H HETATM 139 H60 UNL 1 11.854 -2.247 1.853 1.00 0.00 H HETATM 140 H61 UNL 1 12.259 -2.942 -0.550 1.00 0.00 H HETATM 141 H62 UNL 1 13.969 -2.752 0.000 1.00 0.00 H HETATM 142 H63 UNL 1 13.821 -2.622 -2.399 1.00 0.00 H HETATM 143 H64 UNL 1 14.273 -1.061 -1.729 1.00 0.00 H HETATM 144 H65 UNL 1 1.360 -3.140 -0.294 1.00 0.00 H HETATM 145 H66 UNL 1 -0.395 -1.751 -1.823 1.00 0.00 H HETATM 146 H67 UNL 1 0.441 -3.228 -2.521 1.00 0.00 H HETATM 147 H68 UNL 1 -1.233 -3.304 -1.937 1.00 0.00 H HETATM 148 H69 UNL 1 0.291 -5.250 -0.753 1.00 0.00 H HETATM 149 H70 UNL 1 0.234 -4.954 1.002 1.00 0.00 H HETATM 150 H71 UNL 1 -1.240 -4.676 -0.100 1.00 0.00 H HETATM 151 H72 UNL 1 -13.944 1.781 4.928 1.00 0.00 H HETATM 152 H73 UNL 1 -12.438 0.977 5.406 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 CONECT 3 4 83 84 CONECT 4 5 85 86 CONECT 5 6 77 87 CONECT 6 7 88 CONECT 7 8 8 9 CONECT 9 10 14 89 CONECT 10 11 90 91 CONECT 11 12 13 92 CONECT 12 93 94 95 CONECT 13 96 97 98 CONECT 14 15 99 CONECT 15 16 16 17 CONECT 17 18 24 100 CONECT 18 19 101 102 CONECT 19 20 20 23 CONECT 20 21 103 CONECT 21 22 22 CONECT 22 23 104 CONECT 23 105 CONECT 24 25 106 CONECT 25 26 26 27 CONECT 27 28 107 108 CONECT 28 29 109 CONECT 29 30 30 31 CONECT 31 32 74 110 CONECT 32 33 111 CONECT 33 34 34 35 CONECT 35 36 37 112 CONECT 36 113 114 115 CONECT 37 38 116 CONECT 38 39 39 40 CONECT 40 41 51 117 CONECT 41 42 118 119 CONECT 42 43 43 50 CONECT 43 44 120 CONECT 44 45 121 CONECT 45 46 46 50 CONECT 46 47 122 CONECT 47 48 48 123 CONECT 48 49 124 CONECT 49 50 50 125 CONECT 51 52 126 CONECT 52 53 53 54 CONECT 54 55 61 127 CONECT 55 56 128 129 CONECT 56 57 57 60 CONECT 57 58 130 CONECT 58 59 59 CONECT 59 60 131 CONECT 60 132 CONECT 61 62 133 CONECT 62 63 63 64 CONECT 64 65 69 134 CONECT 65 66 135 136 CONECT 66 67 68 68 CONECT 67 137 138 CONECT 69 70 139 CONECT 70 71 71 72 CONECT 72 73 140 141 CONECT 73 142 143 CONECT 74 75 76 144 CONECT 75 145 146 147 CONECT 76 148 149 150 CONECT 77 78 79 79 CONECT 78 151 152 END