COMPND HMDB0015357 HETATM 1 C1 UNL 1 12.922 -3.884 3.213 1.00 0.00 C HETATM 2 O1 UNL 1 12.053 -3.620 2.158 1.00 0.00 O HETATM 3 C2 UNL 1 11.115 -2.750 1.928 1.00 0.00 C HETATM 4 C3 UNL 1 10.594 -1.722 2.741 1.00 0.00 C HETATM 5 C4 UNL 1 9.640 -0.876 2.275 1.00 0.00 C HETATM 6 C5 UNL 1 9.154 -1.008 0.964 1.00 0.00 C HETATM 7 C6 UNL 1 9.608 -2.002 0.121 1.00 0.00 C HETATM 8 C7 UNL 1 10.554 -2.833 0.622 1.00 0.00 C HETATM 9 O2 UNL 1 11.078 -3.904 -0.167 1.00 0.00 O HETATM 10 C8 UNL 1 10.564 -3.977 -1.520 1.00 0.00 C HETATM 11 C9 UNL 1 8.108 -0.044 0.562 1.00 0.00 C HETATM 12 C10 UNL 1 8.169 0.357 -0.806 1.00 0.00 C HETATM 13 C11 UNL 1 9.243 1.339 -1.236 1.00 0.00 C HETATM 14 C12 UNL 1 10.499 1.246 -0.725 1.00 0.00 C HETATM 15 C13 UNL 1 11.485 2.076 -1.290 1.00 0.00 C HETATM 16 O3 UNL 1 12.791 1.984 -0.764 1.00 0.00 O HETATM 17 C14 UNL 1 12.979 1.066 0.315 1.00 0.00 C HETATM 18 C15 UNL 1 11.188 2.932 -2.288 1.00 0.00 C HETATM 19 O4 UNL 1 12.169 3.768 -2.885 1.00 0.00 O HETATM 20 C16 UNL 1 12.460 5.023 -2.347 1.00 0.00 C HETATM 21 C17 UNL 1 9.921 3.046 -2.809 1.00 0.00 C HETATM 22 O5 UNL 1 9.597 3.978 -3.833 1.00 0.00 O HETATM 23 C18 UNL 1 8.102 4.059 -3.967 1.00 0.00 C HETATM 24 C19 UNL 1 8.931 2.214 -2.252 1.00 0.00 C HETATM 25 N1 UNL 1 7.005 -0.308 1.397 1.00 0.00 N1+ HETATM 26 C20 UNL 1 6.719 -1.742 1.498 1.00 0.00 C HETATM 27 C21 UNL 1 5.842 0.484 1.256 1.00 0.00 C HETATM 28 C22 UNL 1 5.167 0.784 0.005 1.00 0.00 C HETATM 29 C23 UNL 1 4.671 -0.355 -0.853 1.00 0.00 C HETATM 30 O6 UNL 1 3.813 -1.200 -0.188 1.00 0.00 O HETATM 31 C24 UNL 1 3.299 -2.361 -0.710 1.00 0.00 C HETATM 32 O7 UNL 1 3.539 -2.677 -1.902 1.00 0.00 O HETATM 33 C25 UNL 1 2.477 -3.285 0.121 1.00 0.00 C HETATM 34 C26 UNL 1 1.766 -2.679 1.276 1.00 0.00 C HETATM 35 C27 UNL 1 0.558 -1.940 0.921 1.00 0.00 C HETATM 36 C28 UNL 1 0.121 -1.735 -0.340 1.00 0.00 C HETATM 37 C29 UNL 1 -1.117 -0.992 -0.471 1.00 0.00 C HETATM 38 C30 UNL 1 -1.075 0.364 -1.194 1.00 0.00 C HETATM 39 C31 UNL 1 -2.537 0.766 -1.065 1.00 0.00 C HETATM 40 O8 UNL 1 -3.532 0.937 -1.173 1.00 0.00 O HETATM 41 O9 UNL 1 -2.311 1.492 0.548 1.00 0.00 O HETATM 42 C32 UNL 1 -3.758 1.691 0.899 1.00 0.00 C HETATM 43 C33 UNL 1 -4.238 0.265 1.055 1.00 0.00 C HETATM 44 C34 UNL 1 -5.612 -0.093 1.437 1.00 0.00 C HETATM 45 N2 UNL 1 -6.612 0.132 0.520 1.00 0.00 N1+ HETATM 46 C35 UNL 1 -6.660 1.540 0.150 1.00 0.00 C HETATM 47 C36 UNL 1 -6.370 -0.695 -0.669 1.00 0.00 C HETATM 48 C37 UNL 1 -7.337 -0.433 -1.807 1.00 0.00 C HETATM 49 C38 UNL 1 -8.530 0.329 -1.424 1.00 0.00 C HETATM 50 C39 UNL 1 -9.271 0.997 -2.354 1.00 0.00 C HETATM 51 C40 UNL 1 -10.313 1.741 -2.042 1.00 0.00 C HETATM 52 O10 UNL 1 -11.075 2.444 -2.984 1.00 0.00 O HETATM 53 C41 UNL 1 -10.513 2.490 -4.300 1.00 0.00 C HETATM 54 C42 UNL 1 -10.757 1.910 -0.668 1.00 0.00 C HETATM 55 O11 UNL 1 -11.801 2.673 -0.611 1.00 0.00 O HETATM 56 C43 UNL 1 -12.832 3.426 -0.548 1.00 0.00 C HETATM 57 C44 UNL 1 -9.995 1.226 0.234 1.00 0.00 C HETATM 58 C45 UNL 1 -8.897 0.442 -0.078 1.00 0.00 C HETATM 59 C46 UNL 1 -7.996 -0.202 0.896 1.00 0.00 C HETATM 60 C47 UNL 1 -8.255 -1.645 1.219 1.00 0.00 C HETATM 61 C48 UNL 1 -9.809 -1.612 1.269 1.00 0.00 C HETATM 62 C49 UNL 1 -10.418 -1.884 0.063 1.00 0.00 C HETATM 63 C50 UNL 1 -11.767 -1.675 -0.107 1.00 0.00 C HETATM 64 O12 UNL 1 -12.467 -1.853 -1.235 1.00 0.00 O HETATM 65 C51 UNL 1 -12.193 -2.158 -2.518 1.00 0.00 C HETATM 66 C52 UNL 1 -12.475 -1.192 1.009 1.00 0.00 C HETATM 67 O13 UNL 1 -13.858 -1.014 0.763 1.00 0.00 O HETATM 68 C53 UNL 1 -14.033 0.242 -0.015 1.00 0.00 C HETATM 69 C54 UNL 1 -11.868 -0.929 2.193 1.00 0.00 C HETATM 70 O14 UNL 1 -12.643 -0.401 3.200 1.00 0.00 O HETATM 71 C55 UNL 1 -12.119 0.035 4.417 1.00 0.00 C HETATM 72 C56 UNL 1 -10.485 -1.142 2.348 1.00 0.00 C HETATM 73 C57 UNL 1 7.422 0.047 2.774 1.00 0.00 C HETATM 74 C58 UNL 1 8.900 0.132 3.049 1.00 0.00 C HETATM 75 H1 UNL 1 13.769 -3.066 3.178 1.00 0.00 H HETATM 76 H2 UNL 1 12.624 -3.918 4.206 1.00 0.00 H HETATM 77 H3 UNL 1 13.556 -4.793 2.839 1.00 0.00 H HETATM 78 H4 UNL 1 11.001 -1.611 3.730 1.00 0.00 H HETATM 79 H5 UNL 1 9.163 -2.147 -0.878 1.00 0.00 H HETATM 80 H6 UNL 1 10.950 -4.803 -2.064 1.00 0.00 H HETATM 81 H7 UNL 1 10.700 -2.952 -1.942 1.00 0.00 H HETATM 82 H8 UNL 1 9.463 -4.159 -1.358 1.00 0.00 H HETATM 83 H9 UNL 1 8.564 0.961 1.094 1.00 0.00 H HETATM 84 H10 UNL 1 8.653 -0.568 -1.376 1.00 0.00 H HETATM 85 H11 UNL 1 7.283 0.433 -1.450 1.00 0.00 H HETATM 86 H12 UNL 1 10.784 0.580 0.079 1.00 0.00 H HETATM 87 H13 UNL 1 14.045 1.143 0.632 1.00 0.00 H HETATM 88 H14 UNL 1 12.296 1.352 1.162 1.00 0.00 H HETATM 89 H15 UNL 1 12.752 0.057 -0.062 1.00 0.00 H HETATM 90 H16 UNL 1 13.102 4.894 -1.443 1.00 0.00 H HETATM 91 H17 UNL 1 12.910 5.702 -3.125 1.00 0.00 H HETATM 92 H18 UNL 1 11.519 5.522 -2.042 1.00 0.00 H HETATM 93 H19 UNL 1 7.765 3.231 -4.523 1.00 0.00 H HETATM 94 H20 UNL 1 7.693 4.124 -2.901 1.00 0.00 H HETATM 95 H21 UNL 1 7.923 5.043 -4.379 1.00 0.00 H HETATM 96 H22 UNL 1 7.916 2.189 -2.617 1.00 0.00 H HETATM 97 H23 UNL 1 7.611 -2.315 1.102 1.00 0.00 H HETATM 98 H24 UNL 1 5.881 -2.096 0.950 1.00 0.00 H HETATM 99 H25 UNL 1 6.729 -2.038 2.573 1.00 0.00 H HETATM 100 H26 UNL 1 5.068 -0.015 1.904 1.00 0.00 H HETATM 101 H27 UNL 1 6.038 1.470 1.725 1.00 0.00 H HETATM 102 H28 UNL 1 4.251 1.355 0.275 1.00 0.00 H HETATM 103 H29 UNL 1 5.694 1.504 -0.704 1.00 0.00 H HETATM 104 H30 UNL 1 4.121 0.092 -1.699 1.00 0.00 H HETATM 105 H31 UNL 1 5.512 -0.934 -1.357 1.00 0.00 H HETATM 106 H32 UNL 1 3.144 -4.129 0.490 1.00 0.00 H HETATM 107 H33 UNL 1 1.720 -3.790 -0.547 1.00 0.00 H HETATM 108 H34 UNL 1 2.509 -1.829 1.673 1.00 0.00 H HETATM 109 H35 UNL 1 1.586 -3.366 2.113 1.00 0.00 H HETATM 110 H36 UNL 1 -0.037 -1.487 1.750 1.00 0.00 H HETATM 111 H37 UNL 1 0.679 -2.134 -1.139 1.00 0.00 H HETATM 112 H38 UNL 1 -1.827 -1.662 -1.132 1.00 0.00 H HETATM 113 H39 UNL 1 -1.631 -0.905 0.493 1.00 0.00 H HETATM 114 H40 UNL 1 -0.380 1.058 -0.783 1.00 0.00 H HETATM 115 H41 UNL 1 -0.948 0.095 -2.270 1.00 0.00 H HETATM 116 H42 UNL 1 -3.748 2.170 1.886 1.00 0.00 H HETATM 117 H43 UNL 1 -4.189 2.271 0.121 1.00 0.00 H HETATM 118 H44 UNL 1 -3.934 -0.286 0.104 1.00 0.00 H HETATM 119 H45 UNL 1 -3.483 -0.220 1.790 1.00 0.00 H HETATM 120 H46 UNL 1 -5.824 0.516 2.406 1.00 0.00 H HETATM 121 H47 UNL 1 -5.683 -1.171 1.764 1.00 0.00 H HETATM 122 H48 UNL 1 -6.243 1.692 -0.848 1.00 0.00 H HETATM 123 H49 UNL 1 -7.698 1.968 0.072 1.00 0.00 H HETATM 124 H50 UNL 1 -6.221 2.162 0.918 1.00 0.00 H HETATM 125 H51 UNL 1 -6.462 -1.770 -0.376 1.00 0.00 H HETATM 126 H52 UNL 1 -5.362 -0.568 -1.045 1.00 0.00 H HETATM 127 H53 UNL 1 -6.795 0.098 -2.649 1.00 0.00 H HETATM 128 H54 UNL 1 -7.685 -1.377 -2.272 1.00 0.00 H HETATM 129 H55 UNL 1 -8.965 0.897 -3.432 1.00 0.00 H HETATM 130 H56 UNL 1 -11.084 3.219 -4.858 1.00 0.00 H HETATM 131 H57 UNL 1 -9.474 3.034 -4.101 1.00 0.00 H HETATM 132 H58 UNL 1 -10.246 1.575 -4.727 1.00 0.00 H HETATM 133 H59 UNL 1 -12.605 4.526 -0.271 1.00 0.00 H HETATM 134 H60 UNL 1 -13.678 3.183 0.088 1.00 0.00 H HETATM 135 H61 UNL 1 -13.342 3.619 -1.604 1.00 0.00 H HETATM 136 H62 UNL 1 -10.272 1.359 1.297 1.00 0.00 H HETATM 137 H63 UNL 1 -8.143 0.329 1.871 1.00 0.00 H HETATM 138 H64 UNL 1 -8.018 -2.363 0.449 1.00 0.00 H HETATM 139 H65 UNL 1 -7.922 -1.884 2.215 1.00 0.00 H HETATM 140 H66 UNL 1 -9.813 -2.278 -0.747 1.00 0.00 H HETATM 141 H67 UNL 1 -13.168 -2.157 -3.113 1.00 0.00 H HETATM 142 H68 UNL 1 -11.562 -2.991 -2.795 1.00 0.00 H HETATM 143 H69 UNL 1 -11.657 -1.241 -2.996 1.00 0.00 H HETATM 144 H70 UNL 1 -15.025 0.332 -0.345 1.00 0.00 H HETATM 145 H71 UNL 1 -13.623 1.021 0.634 1.00 0.00 H HETATM 146 H72 UNL 1 -13.293 0.165 -0.894 1.00 0.00 H HETATM 147 H73 UNL 1 -11.829 -0.762 5.076 1.00 0.00 H HETATM 148 H74 UNL 1 -12.871 0.742 4.912 1.00 0.00 H HETATM 149 H75 UNL 1 -11.226 0.732 4.228 1.00 0.00 H HETATM 150 H76 UNL 1 -10.017 -0.975 3.269 1.00 0.00 H HETATM 151 H77 UNL 1 7.032 -0.717 3.451 1.00 0.00 H HETATM 152 H78 UNL 1 6.929 1.026 3.074 1.00 0.00 H HETATM 153 H79 UNL 1 9.126 0.056 4.137 1.00 0.00 H HETATM 154 H80 UNL 1 9.231 1.124 2.757 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 CONECT 3 4 4 8 CONECT 4 5 78 CONECT 5 6 6 74 CONECT 6 7 11 CONECT 7 8 8 79 CONECT 8 9 CONECT 9 10 CONECT 10 80 81 82 CONECT 11 12 25 83 CONECT 12 13 84 85 CONECT 13 14 14 24 CONECT 14 15 86 CONECT 15 16 18 18 CONECT 16 17 CONECT 17 87 88 89 CONECT 18 19 21 CONECT 19 20 CONECT 20 90 91 92 CONECT 21 22 24 24 CONECT 22 23 CONECT 23 93 94 95 CONECT 24 96 CONECT 25 26 27 73 CONECT 26 97 98 99 CONECT 27 28 100 101 CONECT 28 29 102 103 CONECT 29 30 104 105 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 106 107 CONECT 34 35 108 109 CONECT 35 36 36 110 CONECT 36 37 111 CONECT 37 38 112 113 CONECT 38 39 114 115 CONECT 39 40 40 41 CONECT 41 42 CONECT 42 43 116 117 CONECT 43 44 118 119 CONECT 44 45 120 121 CONECT 45 46 47 59 CONECT 46 122 123 124 CONECT 47 48 125 126 CONECT 48 49 127 128 CONECT 49 50 50 58 CONECT 50 51 129 CONECT 51 52 54 54 CONECT 52 53 CONECT 53 130 131 132 CONECT 54 55 57 CONECT 55 56 CONECT 56 133 134 135 CONECT 57 58 58 136 CONECT 58 59 CONECT 59 60 137 CONECT 60 61 138 139 CONECT 61 62 62 72 CONECT 62 63 140 CONECT 63 64 66 66 CONECT 64 65 CONECT 65 141 142 143 CONECT 66 67 69 CONECT 67 68 CONECT 68 144 145 146 CONECT 69 70 72 72 CONECT 70 71 CONECT 71 147 148 149 CONECT 72 150 CONECT 73 74 151 152 CONECT 74 153 154 END