COMPND HMDB0039397 HETATM 1 C1 UNL 1 -12.964 0.346 -2.261 1.00 0.00 C HETATM 2 C2 UNL 1 -12.396 -0.711 -1.322 1.00 0.00 C HETATM 3 O1 UNL 1 -11.098 -0.361 -1.055 1.00 0.00 O HETATM 4 C3 UNL 1 -10.417 -1.257 -0.217 1.00 0.00 C HETATM 5 O2 UNL 1 -9.412 -1.830 -0.942 1.00 0.00 O HETATM 6 C4 UNL 1 -8.153 -1.407 -0.575 1.00 0.00 C HETATM 7 C5 UNL 1 -7.215 -2.513 -0.252 1.00 0.00 C HETATM 8 C6 UNL 1 -7.646 -3.881 -0.746 1.00 0.00 C HETATM 9 O3 UNL 1 -8.920 -4.188 -0.375 1.00 0.00 O HETATM 10 O4 UNL 1 -5.898 -2.257 -0.632 1.00 0.00 O HETATM 11 C7 UNL 1 -5.456 -0.974 -0.343 1.00 0.00 C HETATM 12 O5 UNL 1 -4.119 -0.803 -0.707 1.00 0.00 O HETATM 13 C8 UNL 1 -3.271 -0.574 0.347 1.00 0.00 C HETATM 14 C9 UNL 1 -2.493 0.704 0.250 1.00 0.00 C HETATM 15 C10 UNL 1 -1.047 0.389 0.570 1.00 0.00 C HETATM 16 C11 UNL 1 -0.327 1.706 0.742 1.00 0.00 C HETATM 17 C12 UNL 1 1.155 1.456 0.990 1.00 0.00 C HETATM 18 C13 UNL 1 1.653 0.702 -0.241 1.00 0.00 C HETATM 19 C14 UNL 1 1.007 -0.636 -0.242 1.00 0.00 C HETATM 20 C15 UNL 1 1.707 -1.544 -1.213 1.00 0.00 C HETATM 21 C16 UNL 1 3.169 -1.640 -0.723 1.00 0.00 C HETATM 22 C17 UNL 1 3.830 -0.376 -1.023 1.00 0.00 C HETATM 23 C18 UNL 1 3.539 -0.060 -2.502 1.00 0.00 C HETATM 24 C19 UNL 1 3.110 0.739 -0.253 1.00 0.00 C HETATM 25 C20 UNL 1 3.777 0.566 1.099 1.00 0.00 C HETATM 26 C21 UNL 1 5.214 0.680 0.662 1.00 0.00 C HETATM 27 O6 UNL 1 6.094 -0.027 1.461 1.00 0.00 O HETATM 28 C22 UNL 1 7.125 -0.256 0.512 1.00 0.00 C HETATM 29 C23 UNL 1 8.174 -1.009 1.193 1.00 0.00 C HETATM 30 C24 UNL 1 9.553 -0.674 0.561 1.00 0.00 C HETATM 31 C25 UNL 1 9.807 0.750 0.949 1.00 0.00 C HETATM 32 C26 UNL 1 10.959 1.444 0.336 1.00 0.00 C HETATM 33 O7 UNL 1 12.205 0.981 0.525 1.00 0.00 O HETATM 34 C27 UNL 1 12.624 -0.210 0.066 1.00 0.00 C HETATM 35 O8 UNL 1 13.677 -0.080 -0.873 1.00 0.00 O HETATM 36 C28 UNL 1 14.768 0.562 -0.283 1.00 0.00 C HETATM 37 C29 UNL 1 15.816 0.775 -1.346 1.00 0.00 C HETATM 38 O9 UNL 1 15.356 1.559 -2.399 1.00 0.00 O HETATM 39 C30 UNL 1 15.381 -0.285 0.811 1.00 0.00 C HETATM 40 O10 UNL 1 15.525 0.479 1.947 1.00 0.00 O HETATM 41 C31 UNL 1 14.537 -1.512 1.076 1.00 0.00 C HETATM 42 O11 UNL 1 14.656 -2.445 0.055 1.00 0.00 O HETATM 43 C32 UNL 1 13.084 -1.110 1.207 1.00 0.00 C HETATM 44 O12 UNL 1 12.947 -0.416 2.384 1.00 0.00 O HETATM 45 C33 UNL 1 8.519 1.555 0.824 1.00 0.00 C HETATM 46 O13 UNL 1 7.587 0.945 -0.009 1.00 0.00 O HETATM 47 C34 UNL 1 6.331 -0.942 -0.583 1.00 0.00 C HETATM 48 C35 UNL 1 6.272 -2.374 -0.279 1.00 0.00 C HETATM 49 C36 UNL 1 5.203 -0.067 -0.678 1.00 0.00 C HETATM 50 C37 UNL 1 -0.449 -0.469 -0.522 1.00 0.00 C HETATM 51 C38 UNL 1 -0.686 0.194 -1.875 1.00 0.00 C HETATM 52 C39 UNL 1 -1.217 -1.767 -0.512 1.00 0.00 C HETATM 53 C40 UNL 1 -2.354 -1.769 0.486 1.00 0.00 C HETATM 54 O14 UNL 1 -3.148 -2.896 0.197 1.00 0.00 O HETATM 55 C41 UNL 1 -6.300 0.087 -0.971 1.00 0.00 C HETATM 56 O15 UNL 1 -6.826 0.898 0.030 1.00 0.00 O HETATM 57 C42 UNL 1 -6.491 2.230 -0.101 1.00 0.00 C HETATM 58 O16 UNL 1 -7.603 3.042 -0.313 1.00 0.00 O HETATM 59 C43 UNL 1 -8.379 3.159 0.839 1.00 0.00 C HETATM 60 C44 UNL 1 -9.708 3.753 0.445 1.00 0.00 C HETATM 61 C45 UNL 1 -7.670 3.958 1.909 1.00 0.00 C HETATM 62 O17 UNL 1 -8.088 5.298 1.764 1.00 0.00 O HETATM 63 C46 UNL 1 -6.185 3.936 1.732 1.00 0.00 C HETATM 64 O18 UNL 1 -5.721 5.049 1.003 1.00 0.00 O HETATM 65 C47 UNL 1 -5.679 2.669 1.073 1.00 0.00 C HETATM 66 O19 UNL 1 -5.554 1.686 2.048 1.00 0.00 O HETATM 67 C48 UNL 1 -7.515 -0.555 -1.674 1.00 0.00 C HETATM 68 O20 UNL 1 -7.153 -1.283 -2.782 1.00 0.00 O HETATM 69 C49 UNL 1 -11.340 -2.194 0.470 1.00 0.00 C HETATM 70 O21 UNL 1 -11.778 -3.236 -0.357 1.00 0.00 O HETATM 71 C50 UNL 1 -12.550 -1.437 1.012 1.00 0.00 C HETATM 72 O22 UNL 1 -12.134 -0.627 2.073 1.00 0.00 O HETATM 73 C51 UNL 1 -13.213 -0.624 -0.057 1.00 0.00 C HETATM 74 O23 UNL 1 -14.530 -1.039 -0.265 1.00 0.00 O HETATM 75 H1 UNL 1 -12.720 0.155 -3.305 1.00 0.00 H HETATM 76 H2 UNL 1 -14.073 0.302 -2.143 1.00 0.00 H HETATM 77 H3 UNL 1 -12.617 1.336 -1.903 1.00 0.00 H HETATM 78 H4 UNL 1 -12.524 -1.671 -1.867 1.00 0.00 H HETATM 79 H5 UNL 1 -9.950 -0.586 0.558 1.00 0.00 H HETATM 80 H6 UNL 1 -8.190 -0.700 0.303 1.00 0.00 H HETATM 81 H7 UNL 1 -7.186 -2.613 0.872 1.00 0.00 H HETATM 82 H8 UNL 1 -7.580 -3.961 -1.850 1.00 0.00 H HETATM 83 H9 UNL 1 -6.887 -4.599 -0.353 1.00 0.00 H HETATM 84 H10 UNL 1 -9.179 -5.050 -0.762 1.00 0.00 H HETATM 85 H11 UNL 1 -5.504 -0.866 0.756 1.00 0.00 H HETATM 86 H12 UNL 1 -3.907 -0.582 1.277 1.00 0.00 H HETATM 87 H13 UNL 1 -2.837 1.388 1.072 1.00 0.00 H HETATM 88 H14 UNL 1 -2.522 1.188 -0.730 1.00 0.00 H HETATM 89 H15 UNL 1 -0.923 -0.165 1.520 1.00 0.00 H HETATM 90 H16 UNL 1 -0.488 2.397 -0.091 1.00 0.00 H HETATM 91 H17 UNL 1 -0.729 2.173 1.657 1.00 0.00 H HETATM 92 H18 UNL 1 1.255 0.814 1.869 1.00 0.00 H HETATM 93 H19 UNL 1 1.655 2.439 1.084 1.00 0.00 H HETATM 94 H20 UNL 1 1.262 1.275 -1.114 1.00 0.00 H HETATM 95 H21 UNL 1 1.105 -1.096 0.764 1.00 0.00 H HETATM 96 H22 UNL 1 1.313 -2.588 -1.128 1.00 0.00 H HETATM 97 H23 UNL 1 1.657 -1.255 -2.256 1.00 0.00 H HETATM 98 H24 UNL 1 3.551 -2.470 -1.363 1.00 0.00 H HETATM 99 H25 UNL 1 3.057 -1.933 0.334 1.00 0.00 H HETATM 100 H26 UNL 1 2.661 0.573 -2.625 1.00 0.00 H HETATM 101 H27 UNL 1 3.504 -1.008 -3.087 1.00 0.00 H HETATM 102 H28 UNL 1 4.410 0.511 -2.888 1.00 0.00 H HETATM 103 H29 UNL 1 3.484 1.690 -0.678 1.00 0.00 H HETATM 104 H30 UNL 1 3.522 1.408 1.780 1.00 0.00 H HETATM 105 H31 UNL 1 3.584 -0.412 1.564 1.00 0.00 H HETATM 106 H32 UNL 1 5.442 1.740 0.578 1.00 0.00 H HETATM 107 H33 UNL 1 8.271 -0.557 2.232 1.00 0.00 H HETATM 108 H34 UNL 1 8.052 -2.065 1.383 1.00 0.00 H HETATM 109 H35 UNL 1 9.499 -0.841 -0.530 1.00 0.00 H HETATM 110 H36 UNL 1 10.242 -1.328 1.112 1.00 0.00 H HETATM 111 H37 UNL 1 10.003 0.750 2.072 1.00 0.00 H HETATM 112 H38 UNL 1 10.858 2.546 0.571 1.00 0.00 H HETATM 113 H39 UNL 1 10.771 1.451 -0.798 1.00 0.00 H HETATM 114 H40 UNL 1 11.834 -0.742 -0.488 1.00 0.00 H HETATM 115 H41 UNL 1 14.482 1.555 0.124 1.00 0.00 H HETATM 116 H42 UNL 1 16.155 -0.235 -1.711 1.00 0.00 H HETATM 117 H43 UNL 1 16.700 1.215 -0.839 1.00 0.00 H HETATM 118 H44 UNL 1 14.721 2.237 -2.123 1.00 0.00 H HETATM 119 H45 UNL 1 16.391 -0.669 0.506 1.00 0.00 H HETATM 120 H46 UNL 1 15.363 -0.034 2.760 1.00 0.00 H HETATM 121 H47 UNL 1 14.820 -1.941 2.077 1.00 0.00 H HETATM 122 H48 UNL 1 13.889 -3.077 0.086 1.00 0.00 H HETATM 123 H49 UNL 1 12.512 -2.085 1.197 1.00 0.00 H HETATM 124 H50 UNL 1 12.349 0.350 2.366 1.00 0.00 H HETATM 125 H51 UNL 1 8.053 1.789 1.795 1.00 0.00 H HETATM 126 H52 UNL 1 8.796 2.519 0.350 1.00 0.00 H HETATM 127 H53 UNL 1 7.000 -0.839 -1.502 1.00 0.00 H HETATM 128 H54 UNL 1 5.939 -2.614 0.750 1.00 0.00 H HETATM 129 H55 UNL 1 5.772 -3.053 -0.971 1.00 0.00 H HETATM 130 H56 UNL 1 7.347 -2.747 -0.356 1.00 0.00 H HETATM 131 H57 UNL 1 5.507 0.770 -1.405 1.00 0.00 H HETATM 132 H58 UNL 1 -0.644 1.290 -1.824 1.00 0.00 H HETATM 133 H59 UNL 1 -1.749 -0.042 -2.183 1.00 0.00 H HETATM 134 H60 UNL 1 -0.061 -0.250 -2.675 1.00 0.00 H HETATM 135 H61 UNL 1 -0.578 -2.633 -0.249 1.00 0.00 H HETATM 136 H62 UNL 1 -1.659 -1.984 -1.505 1.00 0.00 H HETATM 137 H63 UNL 1 -1.999 -1.897 1.536 1.00 0.00 H HETATM 138 H64 UNL 1 -2.911 -3.300 -0.666 1.00 0.00 H HETATM 139 H65 UNL 1 -5.697 0.655 -1.699 1.00 0.00 H HETATM 140 H66 UNL 1 -5.865 2.302 -1.026 1.00 0.00 H HETATM 141 H67 UNL 1 -8.571 2.126 1.208 1.00 0.00 H HETATM 142 H68 UNL 1 -10.547 3.037 0.608 1.00 0.00 H HETATM 143 H69 UNL 1 -9.740 3.992 -0.659 1.00 0.00 H HETATM 144 H70 UNL 1 -9.929 4.714 0.957 1.00 0.00 H HETATM 145 H71 UNL 1 -8.007 3.607 2.892 1.00 0.00 H HETATM 146 H72 UNL 1 -8.713 5.537 2.488 1.00 0.00 H HETATM 147 H73 UNL 1 -5.720 3.988 2.740 1.00 0.00 H HETATM 148 H74 UNL 1 -6.303 5.805 1.240 1.00 0.00 H HETATM 149 H75 UNL 1 -4.629 2.924 0.743 1.00 0.00 H HETATM 150 H76 UNL 1 -6.362 1.095 2.101 1.00 0.00 H HETATM 151 H77 UNL 1 -8.165 0.275 -1.990 1.00 0.00 H HETATM 152 H78 UNL 1 -6.236 -1.010 -3.100 1.00 0.00 H HETATM 153 H79 UNL 1 -10.849 -2.661 1.344 1.00 0.00 H HETATM 154 H80 UNL 1 -11.731 -4.111 0.063 1.00 0.00 H HETATM 155 H81 UNL 1 -13.295 -2.151 1.419 1.00 0.00 H HETATM 156 H82 UNL 1 -12.027 0.295 1.714 1.00 0.00 H HETATM 157 H83 UNL 1 -13.176 0.450 0.257 1.00 0.00 H HETATM 158 H84 UNL 1 -15.062 -0.228 -0.452 1.00 0.00 H CONECT 1 2 75 76 77 CONECT 2 3 73 78 CONECT 3 4 CONECT 4 5 69 79 CONECT 5 6 CONECT 6 7 67 80 CONECT 7 8 10 81 CONECT 8 9 82 83 CONECT 9 84 CONECT 10 11 CONECT 11 12 55 85 CONECT 12 13 CONECT 13 14 53 86 CONECT 14 15 87 88 CONECT 15 16 50 89 CONECT 16 17 90 91 CONECT 17 18 92 93 CONECT 18 19 24 94 CONECT 19 20 50 95 CONECT 20 21 96 97 CONECT 21 22 98 99 CONECT 22 23 24 49 CONECT 23 100 101 102 CONECT 24 25 103 CONECT 25 26 104 105 CONECT 26 27 49 106 CONECT 27 28 CONECT 28 29 46 47 CONECT 29 30 107 108 CONECT 30 31 109 110 CONECT 31 32 45 111 CONECT 32 33 112 113 CONECT 33 34 CONECT 34 35 43 114 CONECT 35 36 CONECT 36 37 39 115 CONECT 37 38 116 117 CONECT 38 118 CONECT 39 40 41 119 CONECT 40 120 CONECT 41 42 43 121 CONECT 42 122 CONECT 43 44 123 CONECT 44 124 CONECT 45 46 125 126 CONECT 47 48 49 127 CONECT 48 128 129 130 CONECT 49 131 CONECT 50 51 52 CONECT 51 132 133 134 CONECT 52 53 135 136 CONECT 53 54 137 CONECT 54 138 CONECT 55 56 67 139 CONECT 56 57 CONECT 57 58 65 140 CONECT 58 59 CONECT 59 60 61 141 CONECT 60 142 143 144 CONECT 61 62 63 145 CONECT 62 146 CONECT 63 64 65 147 CONECT 64 148 CONECT 65 66 149 CONECT 66 150 CONECT 67 68 151 CONECT 68 152 CONECT 69 70 71 153 CONECT 70 154 CONECT 71 72 73 155 CONECT 72 156 CONECT 73 74 157 CONECT 74 158 END