COMPND HMDB0006559 HETATM 1 N1 UNL 1 1.368 5.912 7.563 1.00 0.00 N HETATM 2 C1 UNL 1 0.150 5.209 7.273 1.00 0.00 C HETATM 3 N2 UNL 1 -0.912 5.828 6.716 1.00 0.00 N HETATM 4 C2 UNL 1 -2.065 5.181 6.435 1.00 0.00 C HETATM 5 N3 UNL 1 -3.142 5.771 5.884 1.00 0.00 N HETATM 6 C3 UNL 1 -4.291 5.137 5.606 1.00 0.00 C HETATM 7 C4 UNL 1 -4.409 3.795 5.890 1.00 0.00 C HETATM 8 C5 UNL 1 -5.623 3.010 5.664 1.00 0.00 C HETATM 9 N4 UNL 1 -5.993 2.658 4.357 1.00 0.00 N HETATM 10 C6 UNL 1 -5.183 2.034 3.370 1.00 0.00 C HETATM 11 C7 UNL 1 -3.869 2.367 3.138 1.00 0.00 C HETATM 12 C8 UNL 1 -3.116 1.711 2.190 1.00 0.00 C HETATM 13 C9 UNL 1 -3.580 0.698 1.408 1.00 0.00 C HETATM 14 C10 UNL 1 -2.942 0.037 0.339 1.00 0.00 C HETATM 15 O1 UNL 1 -3.344 -1.132 0.167 1.00 0.00 O HETATM 16 N5 UNL 1 -1.920 0.416 -0.607 1.00 0.00 N HETATM 17 C11 UNL 1 -2.313 1.732 -1.052 1.00 0.00 C HETATM 18 O2 UNL 1 -2.899 2.509 -0.229 1.00 0.00 O HETATM 19 C12 UNL 1 -2.278 2.523 -2.269 1.00 0.00 C HETATM 20 N6 UNL 1 -3.720 2.700 -2.715 1.00 0.00 N HETATM 21 C13 UNL 1 -1.965 4.000 -2.093 1.00 0.00 C HETATM 22 C14 UNL 1 -2.059 4.749 -3.361 1.00 0.00 C HETATM 23 C15 UNL 1 -1.215 4.339 -4.446 1.00 0.00 C HETATM 24 O3 UNL 1 -0.425 3.378 -4.380 1.00 0.00 O HETATM 25 O4 UNL 1 -1.259 5.046 -5.686 1.00 0.00 O HETATM 26 C16 UNL 1 -1.093 -0.511 -1.337 1.00 0.00 C HETATM 27 C17 UNL 1 -0.112 0.648 -1.870 1.00 0.00 C HETATM 28 O5 UNL 1 0.312 0.658 -3.008 1.00 0.00 O HETATM 29 O6 UNL 1 0.290 1.659 -1.062 1.00 0.00 O HETATM 30 C18 UNL 1 1.190 2.667 -1.406 1.00 0.00 C HETATM 31 O7 UNL 1 1.677 2.582 -2.561 1.00 0.00 O HETATM 32 C19 UNL 1 1.575 3.778 -0.521 1.00 0.00 C HETATM 33 N7 UNL 1 1.038 3.639 0.812 1.00 0.00 N HETATM 34 C20 UNL 1 3.079 3.911 -0.499 1.00 0.00 C HETATM 35 C21 UNL 1 3.468 5.071 0.415 1.00 0.00 C HETATM 36 C22 UNL 1 4.948 5.174 0.419 1.00 0.00 C HETATM 37 O8 UNL 1 5.709 4.392 -0.218 1.00 0.00 O HETATM 38 O9 UNL 1 5.554 6.184 1.159 1.00 0.00 O HETATM 39 C23 UNL 1 -1.740 -0.833 -2.636 1.00 0.00 C HETATM 40 O10 UNL 1 -0.890 -1.118 -3.554 1.00 0.00 O HETATM 41 C24 UNL 1 -3.043 -0.930 -3.216 1.00 0.00 C HETATM 42 N8 UNL 1 -4.206 -0.485 -2.511 1.00 0.00 N HETATM 43 C25 UNL 1 -3.220 -0.354 -4.604 1.00 0.00 C HETATM 44 C26 UNL 1 -2.420 -0.931 -5.725 1.00 0.00 C HETATM 45 C27 UNL 1 -2.624 -2.343 -6.019 1.00 0.00 C HETATM 46 O11 UNL 1 -3.475 -3.025 -5.424 1.00 0.00 O HETATM 47 O12 UNL 1 -1.840 -2.937 -6.994 1.00 0.00 O HETATM 48 C28 UNL 1 -0.174 -1.516 -0.728 1.00 0.00 C HETATM 49 C29 UNL 1 -0.786 -2.322 0.427 1.00 0.00 C HETATM 50 O13 UNL 1 -1.004 -3.457 0.055 1.00 0.00 O HETATM 51 C30 UNL 1 -1.191 -2.236 1.775 1.00 0.00 C HETATM 52 N9 UNL 1 -0.959 -3.595 2.437 1.00 0.00 N HETATM 53 C31 UNL 1 -0.971 -1.290 2.829 1.00 0.00 C HETATM 54 C32 UNL 1 -1.731 -1.695 4.113 1.00 0.00 C HETATM 55 C33 UNL 1 -1.445 -0.642 5.118 1.00 0.00 C HETATM 56 O14 UNL 1 -1.939 -0.725 6.261 1.00 0.00 O HETATM 57 O15 UNL 1 -0.640 0.446 4.835 1.00 0.00 O HETATM 58 C34 UNL 1 -0.183 -2.718 -1.798 1.00 0.00 C HETATM 59 O16 UNL 1 0.765 -2.654 -2.483 1.00 0.00 O HETATM 60 C35 UNL 1 -1.084 -3.782 -2.067 1.00 0.00 C HETATM 61 N10 UNL 1 -1.088 -3.917 -3.596 1.00 0.00 N HETATM 62 C36 UNL 1 -0.849 -5.236 -1.842 1.00 0.00 C HETATM 63 C37 UNL 1 0.328 -5.813 -2.643 1.00 0.00 C HETATM 64 C38 UNL 1 0.512 -7.245 -2.350 1.00 0.00 C HETATM 65 O17 UNL 1 -0.299 -7.793 -1.545 1.00 0.00 O HETATM 66 O18 UNL 1 1.505 -8.002 -2.901 1.00 0.00 O HETATM 67 C39 UNL 1 1.306 -1.432 -0.528 1.00 0.00 C HETATM 68 C40 UNL 1 1.791 -0.258 0.283 1.00 0.00 C HETATM 69 O19 UNL 1 2.799 0.425 -0.055 1.00 0.00 O HETATM 70 O20 UNL 1 1.282 0.242 1.437 1.00 0.00 O HETATM 71 C41 UNL 1 1.751 -2.670 0.258 1.00 0.00 C HETATM 72 O21 UNL 1 1.536 -3.652 -0.403 1.00 0.00 O HETATM 73 C42 UNL 1 2.334 -2.891 1.544 1.00 0.00 C HETATM 74 N11 UNL 1 2.411 -4.311 1.863 1.00 0.00 N HETATM 75 C43 UNL 1 3.604 -2.269 1.985 1.00 0.00 C HETATM 76 C44 UNL 1 4.078 -2.599 3.369 1.00 0.00 C HETATM 77 C45 UNL 1 4.473 -4.005 3.541 1.00 0.00 C HETATM 78 O22 UNL 1 4.663 -4.805 2.618 1.00 0.00 O HETATM 79 O23 UNL 1 4.659 -4.515 4.858 1.00 0.00 O HETATM 80 C46 UNL 1 2.302 -1.491 -1.611 1.00 0.00 C HETATM 81 O24 UNL 1 2.258 -1.040 -2.720 1.00 0.00 O HETATM 82 C47 UNL 1 3.650 -2.157 -1.554 1.00 0.00 C HETATM 83 N12 UNL 1 3.974 -2.816 -2.834 1.00 0.00 N HETATM 84 C48 UNL 1 4.819 -1.293 -1.285 1.00 0.00 C HETATM 85 C49 UNL 1 5.207 -0.182 -2.150 1.00 0.00 C HETATM 86 C50 UNL 1 5.609 -0.404 -3.521 1.00 0.00 C HETATM 87 O25 UNL 1 5.756 -1.510 -4.057 1.00 0.00 O HETATM 88 O26 UNL 1 5.859 0.706 -4.328 1.00 0.00 O HETATM 89 C51 UNL 1 -4.932 0.371 1.663 1.00 0.00 C HETATM 90 C52 UNL 1 -5.701 1.004 2.596 1.00 0.00 C HETATM 91 N13 UNL 1 -3.317 3.192 6.450 1.00 0.00 N HETATM 92 C53 UNL 1 -2.184 3.837 6.721 1.00 0.00 C HETATM 93 C54 UNL 1 -1.084 3.204 7.296 1.00 0.00 C HETATM 94 O27 UNL 1 -1.205 1.988 7.549 1.00 0.00 O HETATM 95 N14 UNL 1 0.039 3.892 7.554 1.00 0.00 N HETATM 96 H1 UNL 1 1.734 5.831 8.515 1.00 0.00 H HETATM 97 H2 UNL 1 1.885 6.487 6.869 1.00 0.00 H HETATM 98 H3 UNL 1 -5.146 5.644 5.159 1.00 0.00 H HETATM 99 H4 UNL 1 -6.498 3.571 6.119 1.00 0.00 H HETATM 100 H5 UNL 1 -5.546 2.101 6.325 1.00 0.00 H HETATM 101 H6 UNL 1 -6.990 2.866 4.045 1.00 0.00 H HETATM 102 H7 UNL 1 -3.411 3.172 3.714 1.00 0.00 H HETATM 103 H8 UNL 1 -2.103 1.991 2.098 1.00 0.00 H HETATM 104 H9 UNL 1 -1.830 2.206 -3.154 1.00 0.00 H HETATM 105 H10 UNL 1 -3.833 2.737 -3.702 1.00 0.00 H HETATM 106 H11 UNL 1 -4.366 2.274 -2.081 1.00 0.00 H HETATM 107 H12 UNL 1 -1.037 4.227 -1.587 1.00 0.00 H HETATM 108 H13 UNL 1 -2.792 4.389 -1.401 1.00 0.00 H HETATM 109 H14 UNL 1 -3.147 4.847 -3.675 1.00 0.00 H HETATM 110 H15 UNL 1 -1.811 5.833 -3.101 1.00 0.00 H HETATM 111 H16 UNL 1 -1.443 4.476 -6.497 1.00 0.00 H HETATM 112 H17 UNL 1 1.175 4.717 -1.007 1.00 0.00 H HETATM 113 H18 UNL 1 0.591 4.542 1.102 1.00 0.00 H HETATM 114 H19 UNL 1 0.380 2.839 0.857 1.00 0.00 H HETATM 115 H20 UNL 1 3.520 2.977 -0.130 1.00 0.00 H HETATM 116 H21 UNL 1 3.430 4.127 -1.544 1.00 0.00 H HETATM 117 H22 UNL 1 3.089 4.873 1.418 1.00 0.00 H HETATM 118 H23 UNL 1 3.027 6.019 0.005 1.00 0.00 H HETATM 119 H24 UNL 1 5.002 6.978 1.470 1.00 0.00 H HETATM 120 H25 UNL 1 -3.346 -2.023 -3.431 1.00 0.00 H HETATM 121 H26 UNL 1 -4.820 -1.217 -2.116 1.00 0.00 H HETATM 122 H27 UNL 1 -4.816 0.152 -3.036 1.00 0.00 H HETATM 123 H28 UNL 1 -4.294 -0.433 -4.920 1.00 0.00 H HETATM 124 H29 UNL 1 -2.970 0.734 -4.627 1.00 0.00 H HETATM 125 H30 UNL 1 -2.676 -0.366 -6.695 1.00 0.00 H HETATM 126 H31 UNL 1 -1.352 -0.670 -5.596 1.00 0.00 H HETATM 127 H32 UNL 1 -0.854 -2.672 -7.093 1.00 0.00 H HETATM 128 H33 UNL 1 -2.338 -2.349 1.837 1.00 0.00 H HETATM 129 H34 UNL 1 -0.307 -3.516 3.204 1.00 0.00 H HETATM 130 H35 UNL 1 -0.755 -4.300 1.729 1.00 0.00 H HETATM 131 H36 UNL 1 -1.162 -0.233 2.664 1.00 0.00 H HETATM 132 H37 UNL 1 0.055 -1.249 3.319 1.00 0.00 H HETATM 133 H38 UNL 1 -2.806 -1.825 3.912 1.00 0.00 H HETATM 134 H39 UNL 1 -1.365 -2.633 4.551 1.00 0.00 H HETATM 135 H40 UNL 1 -0.984 1.246 4.320 1.00 0.00 H HETATM 136 H41 UNL 1 -2.159 -3.589 -1.938 1.00 0.00 H HETATM 137 H42 UNL 1 -1.690 -4.664 -3.893 1.00 0.00 H HETATM 138 H43 UNL 1 -0.155 -3.795 -3.961 1.00 0.00 H HETATM 139 H44 UNL 1 -0.752 -5.702 -0.900 1.00 0.00 H HETATM 140 H45 UNL 1 -1.729 -5.789 -2.319 1.00 0.00 H HETATM 141 H46 UNL 1 0.048 -5.779 -3.743 1.00 0.00 H HETATM 142 H47 UNL 1 1.234 -5.209 -2.572 1.00 0.00 H HETATM 143 H48 UNL 1 1.339 -8.866 -3.379 1.00 0.00 H HETATM 144 H49 UNL 1 1.738 0.355 2.326 1.00 0.00 H HETATM 145 H50 UNL 1 1.624 -2.581 2.378 1.00 0.00 H HETATM 146 H51 UNL 1 1.601 -4.679 2.392 1.00 0.00 H HETATM 147 H52 UNL 1 2.464 -4.900 1.001 1.00 0.00 H HETATM 148 H53 UNL 1 4.460 -2.664 1.338 1.00 0.00 H HETATM 149 H54 UNL 1 3.690 -1.189 1.887 1.00 0.00 H HETATM 150 H55 UNL 1 4.914 -1.896 3.626 1.00 0.00 H HETATM 151 H56 UNL 1 3.283 -2.420 4.139 1.00 0.00 H HETATM 152 H57 UNL 1 3.912 -4.898 5.391 1.00 0.00 H HETATM 153 H58 UNL 1 3.712 -2.962 -0.838 1.00 0.00 H HETATM 154 H59 UNL 1 4.391 -3.725 -2.667 1.00 0.00 H HETATM 155 H60 UNL 1 3.265 -2.732 -3.549 1.00 0.00 H HETATM 156 H61 UNL 1 4.981 -0.992 -0.219 1.00 0.00 H HETATM 157 H62 UNL 1 5.707 -2.043 -1.392 1.00 0.00 H HETATM 158 H63 UNL 1 4.538 0.738 -2.047 1.00 0.00 H HETATM 159 H64 UNL 1 6.148 0.250 -1.653 1.00 0.00 H HETATM 160 H65 UNL 1 6.269 1.556 -3.982 1.00 0.00 H HETATM 161 H66 UNL 1 -5.419 -0.438 1.093 1.00 0.00 H HETATM 162 H67 UNL 1 -6.737 0.729 2.766 1.00 0.00 H HETATM 163 H68 UNL 1 0.836 3.367 7.986 1.00 0.00 H CONECT 1 2 96 97 CONECT 2 3 3 95 CONECT 3 4 CONECT 4 5 5 92 CONECT 5 6 CONECT 6 7 7 98 CONECT 7 8 91 CONECT 8 9 99 100 CONECT 9 10 101 CONECT 10 11 11 90 CONECT 11 12 102 CONECT 12 13 13 103 CONECT 13 14 89 CONECT 14 15 15 16 CONECT 16 17 26 CONECT 17 18 18 19 CONECT 19 20 21 104 CONECT 20 105 106 CONECT 21 22 107 108 CONECT 22 23 109 110 CONECT 23 24 24 25 CONECT 25 111 CONECT 26 27 39 48 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 34 112 CONECT 33 113 114 CONECT 34 35 115 116 CONECT 35 36 117 118 CONECT 36 37 37 38 CONECT 38 119 CONECT 39 40 40 41 CONECT 41 42 43 120 CONECT 42 121 122 CONECT 43 44 123 124 CONECT 44 45 125 126 CONECT 45 46 46 47 CONECT 47 127 CONECT 48 49 58 67 CONECT 49 50 50 51 CONECT 51 52 53 128 CONECT 52 129 130 CONECT 53 54 131 132 CONECT 54 55 133 134 CONECT 55 56 56 57 CONECT 57 135 CONECT 58 59 59 60 CONECT 60 61 62 136 CONECT 61 137 138 CONECT 62 63 139 140 CONECT 63 64 141 142 CONECT 64 65 65 66 CONECT 66 143 CONECT 67 68 71 80 CONECT 68 69 69 70 CONECT 70 144 CONECT 71 72 72 73 CONECT 73 74 75 145 CONECT 74 146 147 CONECT 75 76 148 149 CONECT 76 77 150 151 CONECT 77 78 78 79 CONECT 79 152 CONECT 80 81 81 82 CONECT 82 83 84 153 CONECT 83 154 155 CONECT 84 85 156 157 CONECT 85 86 158 159 CONECT 86 87 87 88 CONECT 88 160 CONECT 89 90 90 161 CONECT 90 162 CONECT 91 92 92 CONECT 92 93 CONECT 93 94 94 95 CONECT 95 163 END