COMPND HMDB0041342 HETATM 1 C1 UNL 1 6.491 -1.541 2.782 1.00 0.00 C HETATM 2 C2 UNL 1 5.664 -0.289 2.725 1.00 0.00 C HETATM 3 C3 UNL 1 6.079 0.945 2.994 1.00 0.00 C HETATM 4 C4 UNL 1 7.459 1.241 3.399 1.00 0.00 C HETATM 5 C5 UNL 1 8.141 2.096 2.385 1.00 0.00 C HETATM 6 C6 UNL 1 9.581 2.395 2.803 1.00 0.00 C HETATM 7 C7 UNL 1 9.529 3.133 4.108 1.00 0.00 C HETATM 8 C8 UNL 1 10.260 3.118 1.695 1.00 0.00 C HETATM 9 O1 UNL 1 10.340 2.458 0.496 1.00 0.00 O HETATM 10 C9 UNL 1 11.056 1.265 0.512 1.00 0.00 C HETATM 11 O2 UNL 1 12.157 1.484 -0.314 1.00 0.00 O HETATM 12 C10 UNL 1 13.031 0.408 -0.332 1.00 0.00 C HETATM 13 C11 UNL 1 14.176 0.715 -1.260 1.00 0.00 C HETATM 14 O3 UNL 1 14.809 1.871 -0.745 1.00 0.00 O HETATM 15 C12 UNL 1 12.338 -0.889 -0.658 1.00 0.00 C HETATM 16 O4 UNL 1 12.655 -1.857 0.281 1.00 0.00 O HETATM 17 C13 UNL 1 10.876 -0.730 -0.900 1.00 0.00 C HETATM 18 O5 UNL 1 10.576 -0.361 -2.216 1.00 0.00 O HETATM 19 C14 UNL 1 10.185 0.142 0.107 1.00 0.00 C HETATM 20 O6 UNL 1 9.945 -0.674 1.229 1.00 0.00 O HETATM 21 O7 UNL 1 5.044 1.869 2.837 1.00 0.00 O HETATM 22 C15 UNL 1 3.819 1.150 2.942 1.00 0.00 C HETATM 23 C16 UNL 1 2.809 1.701 1.984 1.00 0.00 C HETATM 24 C17 UNL 1 3.232 1.139 0.661 1.00 0.00 C HETATM 25 C18 UNL 1 2.092 1.084 -0.334 1.00 0.00 C HETATM 26 C19 UNL 1 1.187 2.249 -0.175 1.00 0.00 C HETATM 27 C20 UNL 1 -0.187 1.989 -0.687 1.00 0.00 C HETATM 28 O8 UNL 1 -0.765 2.808 -1.402 1.00 0.00 O HETATM 29 C21 UNL 1 -0.833 0.706 -0.299 1.00 0.00 C HETATM 30 C22 UNL 1 -2.252 0.567 -0.700 1.00 0.00 C HETATM 31 C23 UNL 1 -2.711 -0.901 -0.678 1.00 0.00 C HETATM 32 O9 UNL 1 -4.024 -1.014 -0.249 1.00 0.00 O HETATM 33 C24 UNL 1 -4.897 -1.425 -1.289 1.00 0.00 C HETATM 34 O10 UNL 1 -5.908 -0.566 -1.477 1.00 0.00 O HETATM 35 C25 UNL 1 -7.212 -0.893 -1.416 1.00 0.00 C HETATM 36 C26 UNL 1 -8.004 0.385 -1.110 1.00 0.00 C HETATM 37 O11 UNL 1 -7.842 1.345 -2.106 1.00 0.00 O HETATM 38 C27 UNL 1 -8.551 2.504 -1.823 1.00 0.00 C HETATM 39 O12 UNL 1 -7.823 3.666 -1.920 1.00 0.00 O HETATM 40 C28 UNL 1 -8.570 4.751 -1.512 1.00 0.00 C HETATM 41 C29 UNL 1 -10.039 4.519 -1.395 1.00 0.00 C HETATM 42 O13 UNL 1 -10.751 5.743 -1.386 1.00 0.00 O HETATM 43 C30 UNL 1 -10.574 3.760 -2.585 1.00 0.00 C HETATM 44 O14 UNL 1 -10.722 4.572 -3.721 1.00 0.00 O HETATM 45 C31 UNL 1 -9.668 2.600 -2.870 1.00 0.00 C HETATM 46 O15 UNL 1 -10.353 1.382 -2.955 1.00 0.00 O HETATM 47 C32 UNL 1 -7.584 -2.029 -0.588 1.00 0.00 C HETATM 48 O16 UNL 1 -8.684 -1.846 0.245 1.00 0.00 O HETATM 49 C33 UNL 1 -9.785 -2.597 0.020 1.00 0.00 C HETATM 50 O17 UNL 1 -10.001 -3.329 1.224 1.00 0.00 O HETATM 51 C34 UNL 1 -10.771 -4.463 0.971 1.00 0.00 C HETATM 52 C35 UNL 1 -11.788 -4.218 -0.108 1.00 0.00 C HETATM 53 O18 UNL 1 -12.881 -5.038 0.154 1.00 0.00 O HETATM 54 C36 UNL 1 -12.247 -2.789 -0.016 1.00 0.00 C HETATM 55 O19 UNL 1 -13.184 -2.626 -1.063 1.00 0.00 O HETATM 56 C37 UNL 1 -11.072 -1.821 -0.169 1.00 0.00 C HETATM 57 O20 UNL 1 -11.191 -1.288 -1.445 1.00 0.00 O HETATM 58 C38 UNL 1 -6.468 -2.757 0.075 1.00 0.00 C HETATM 59 O21 UNL 1 -6.858 -4.065 0.333 1.00 0.00 O HETATM 60 C39 UNL 1 -5.364 -2.836 -0.968 1.00 0.00 C HETATM 61 O22 UNL 1 -4.330 -3.633 -0.604 1.00 0.00 O HETATM 62 C40 UNL 1 -1.769 -1.624 0.224 1.00 0.00 C HETATM 63 C41 UNL 1 -0.446 -1.750 -0.479 1.00 0.00 C HETATM 64 C42 UNL 1 0.090 -0.381 -0.844 1.00 0.00 C HETATM 65 C43 UNL 1 0.166 -0.198 -2.343 1.00 0.00 C HETATM 66 C44 UNL 1 1.398 -0.222 -0.161 1.00 0.00 C HETATM 67 C45 UNL 1 2.371 -1.298 -0.633 1.00 0.00 C HETATM 68 C46 UNL 1 3.404 -1.399 0.451 1.00 0.00 C HETATM 69 C47 UNL 1 4.001 -0.095 0.859 1.00 0.00 C HETATM 70 C48 UNL 1 5.379 0.057 0.192 1.00 0.00 C HETATM 71 C49 UNL 1 4.229 -0.196 2.366 1.00 0.00 C HETATM 72 H1 UNL 1 7.444 -1.445 2.224 1.00 0.00 H HETATM 73 H2 UNL 1 5.911 -2.373 2.353 1.00 0.00 H HETATM 74 H3 UNL 1 6.766 -1.809 3.828 1.00 0.00 H HETATM 75 H4 UNL 1 8.071 0.313 3.530 1.00 0.00 H HETATM 76 H5 UNL 1 7.473 1.716 4.422 1.00 0.00 H HETATM 77 H6 UNL 1 8.030 1.775 1.357 1.00 0.00 H HETATM 78 H7 UNL 1 7.632 3.109 2.442 1.00 0.00 H HETATM 79 H8 UNL 1 10.043 1.391 2.998 1.00 0.00 H HETATM 80 H9 UNL 1 9.554 2.441 5.001 1.00 0.00 H HETATM 81 H10 UNL 1 10.321 3.916 4.200 1.00 0.00 H HETATM 82 H11 UNL 1 8.553 3.694 4.228 1.00 0.00 H HETATM 83 H12 UNL 1 9.757 4.103 1.470 1.00 0.00 H HETATM 84 H13 UNL 1 11.264 3.428 2.085 1.00 0.00 H HETATM 85 H14 UNL 1 11.411 1.114 1.561 1.00 0.00 H HETATM 86 H15 UNL 1 13.451 0.314 0.688 1.00 0.00 H HETATM 87 H16 UNL 1 14.879 -0.112 -1.377 1.00 0.00 H HETATM 88 H17 UNL 1 13.836 0.998 -2.278 1.00 0.00 H HETATM 89 H18 UNL 1 14.221 2.638 -0.747 1.00 0.00 H HETATM 90 H19 UNL 1 12.794 -1.246 -1.628 1.00 0.00 H HETATM 91 H20 UNL 1 12.554 -1.531 1.194 1.00 0.00 H HETATM 92 H21 UNL 1 10.434 -1.766 -0.804 1.00 0.00 H HETATM 93 H22 UNL 1 11.395 -0.208 -2.750 1.00 0.00 H HETATM 94 H23 UNL 1 9.173 0.446 -0.237 1.00 0.00 H HETATM 95 H24 UNL 1 9.618 -1.569 0.921 1.00 0.00 H HETATM 96 H25 UNL 1 3.468 1.057 3.983 1.00 0.00 H HETATM 97 H26 UNL 1 1.816 1.339 2.326 1.00 0.00 H HETATM 98 H27 UNL 1 2.840 2.818 1.980 1.00 0.00 H HETATM 99 H28 UNL 1 3.937 1.923 0.227 1.00 0.00 H HETATM 100 H29 UNL 1 2.561 1.173 -1.354 1.00 0.00 H HETATM 101 H30 UNL 1 1.592 3.124 -0.750 1.00 0.00 H HETATM 102 H31 UNL 1 1.098 2.560 0.886 1.00 0.00 H HETATM 103 H32 UNL 1 -0.721 0.674 0.830 1.00 0.00 H HETATM 104 H33 UNL 1 -2.871 1.095 0.057 1.00 0.00 H HETATM 105 H34 UNL 1 -2.493 1.035 -1.673 1.00 0.00 H HETATM 106 H35 UNL 1 -2.622 -1.211 -1.751 1.00 0.00 H HETATM 107 H36 UNL 1 -4.269 -1.509 -2.186 1.00 0.00 H HETATM 108 H37 UNL 1 -7.520 -1.119 -2.499 1.00 0.00 H HETATM 109 H38 UNL 1 -7.452 0.828 -0.223 1.00 0.00 H HETATM 110 H39 UNL 1 -9.017 0.210 -0.777 1.00 0.00 H HETATM 111 H40 UNL 1 -9.088 2.395 -0.848 1.00 0.00 H HETATM 112 H41 UNL 1 -8.226 5.113 -0.498 1.00 0.00 H HETATM 113 H42 UNL 1 -8.366 5.621 -2.206 1.00 0.00 H HETATM 114 H43 UNL 1 -10.322 3.964 -0.482 1.00 0.00 H HETATM 115 H44 UNL 1 -11.655 5.479 -1.023 1.00 0.00 H HETATM 116 H45 UNL 1 -11.578 3.321 -2.304 1.00 0.00 H HETATM 117 H46 UNL 1 -11.708 4.781 -3.797 1.00 0.00 H HETATM 118 H47 UNL 1 -9.176 2.762 -3.849 1.00 0.00 H HETATM 119 H48 UNL 1 -11.268 1.530 -3.317 1.00 0.00 H HETATM 120 H49 UNL 1 -8.002 -2.832 -1.295 1.00 0.00 H HETATM 121 H50 UNL 1 -9.715 -3.301 -0.835 1.00 0.00 H HETATM 122 H51 UNL 1 -11.334 -4.682 1.911 1.00 0.00 H HETATM 123 H52 UNL 1 -10.154 -5.376 0.788 1.00 0.00 H HETATM 124 H53 UNL 1 -11.423 -4.480 -1.123 1.00 0.00 H HETATM 125 H54 UNL 1 -12.979 -5.243 1.117 1.00 0.00 H HETATM 126 H55 UNL 1 -12.811 -2.622 0.919 1.00 0.00 H HETATM 127 H56 UNL 1 -12.823 -3.102 -1.877 1.00 0.00 H HETATM 128 H57 UNL 1 -11.126 -1.033 0.589 1.00 0.00 H HETATM 129 H58 UNL 1 -10.351 -1.533 -1.927 1.00 0.00 H HETATM 130 H59 UNL 1 -6.106 -2.309 1.021 1.00 0.00 H HETATM 131 H60 UNL 1 -6.158 -4.692 0.092 1.00 0.00 H HETATM 132 H61 UNL 1 -5.820 -3.238 -1.894 1.00 0.00 H HETATM 133 H62 UNL 1 -3.551 -3.408 -1.190 1.00 0.00 H HETATM 134 H63 UNL 1 -1.668 -1.049 1.170 1.00 0.00 H HETATM 135 H64 UNL 1 -2.090 -2.641 0.533 1.00 0.00 H HETATM 136 H65 UNL 1 0.226 -2.282 0.261 1.00 0.00 H HETATM 137 H66 UNL 1 -0.517 -2.413 -1.352 1.00 0.00 H HETATM 138 H67 UNL 1 -0.120 -1.129 -2.879 1.00 0.00 H HETATM 139 H68 UNL 1 1.170 0.063 -2.702 1.00 0.00 H HETATM 140 H69 UNL 1 -0.517 0.617 -2.707 1.00 0.00 H HETATM 141 H70 UNL 1 1.222 -0.368 0.930 1.00 0.00 H HETATM 142 H71 UNL 1 2.857 -0.948 -1.571 1.00 0.00 H HETATM 143 H72 UNL 1 1.908 -2.258 -0.841 1.00 0.00 H HETATM 144 H73 UNL 1 4.219 -2.050 0.060 1.00 0.00 H HETATM 145 H74 UNL 1 2.968 -1.944 1.335 1.00 0.00 H HETATM 146 H75 UNL 1 5.212 0.208 -0.897 1.00 0.00 H HETATM 147 H76 UNL 1 6.012 -0.795 0.431 1.00 0.00 H HETATM 148 H77 UNL 1 5.834 0.986 0.567 1.00 0.00 H HETATM 149 H78 UNL 1 3.631 -0.986 2.816 1.00 0.00 H CONECT 1 2 72 73 74 CONECT 2 3 3 71 CONECT 3 4 21 CONECT 4 5 75 76 CONECT 5 6 77 78 CONECT 6 7 8 79 CONECT 7 80 81 82 CONECT 8 9 83 84 CONECT 9 10 CONECT 10 11 19 85 CONECT 11 12 CONECT 12 13 15 86 CONECT 13 14 87 88 CONECT 14 89 CONECT 15 16 17 90 CONECT 16 91 CONECT 17 18 19 92 CONECT 18 93 CONECT 19 20 94 CONECT 20 95 CONECT 21 22 CONECT 22 23 71 96 CONECT 23 24 97 98 CONECT 24 25 69 99 CONECT 25 26 66 100 CONECT 26 27 101 102 CONECT 27 28 28 29 CONECT 29 30 64 103 CONECT 30 31 104 105 CONECT 31 32 62 106 CONECT 32 33 CONECT 33 34 60 107 CONECT 34 35 CONECT 35 36 47 108 CONECT 36 37 109 110 CONECT 37 38 CONECT 38 39 45 111 CONECT 39 40 CONECT 40 41 112 113 CONECT 41 42 43 114 CONECT 42 115 CONECT 43 44 45 116 CONECT 44 117 CONECT 45 46 118 CONECT 46 119 CONECT 47 48 58 120 CONECT 48 49 CONECT 49 50 56 121 CONECT 50 51 CONECT 51 52 122 123 CONECT 52 53 54 124 CONECT 53 125 CONECT 54 55 56 126 CONECT 55 127 CONECT 56 57 128 CONECT 57 129 CONECT 58 59 60 130 CONECT 59 131 CONECT 60 61 132 CONECT 61 133 CONECT 62 63 134 135 CONECT 63 64 136 137 CONECT 64 65 66 CONECT 65 138 139 140 CONECT 66 67 141 CONECT 67 68 142 143 CONECT 68 69 144 145 CONECT 69 70 71 CONECT 70 146 147 148 CONECT 71 149 END