COMPND HMDB0282489 HETATM 1 C1 UNL 1 -11.614 3.464 0.519 1.00 0.00 C HETATM 2 C2 UNL 1 -10.157 3.743 0.258 1.00 0.00 C HETATM 3 C3 UNL 1 -9.808 3.411 -1.185 1.00 0.00 C HETATM 4 C4 UNL 1 -8.369 3.677 -1.487 1.00 0.00 C HETATM 5 C5 UNL 1 -8.086 3.277 -2.940 1.00 0.00 C HETATM 6 C6 UNL 1 -8.887 4.006 -3.922 1.00 0.00 C HETATM 7 C7 UNL 1 -8.406 4.761 -4.873 1.00 0.00 C HETATM 8 C8 UNL 1 -6.956 4.970 -5.071 1.00 0.00 C HETATM 9 C9 UNL 1 -6.549 4.503 -6.409 1.00 0.00 C HETATM 10 C10 UNL 1 -5.673 3.585 -6.722 1.00 0.00 C HETATM 11 C11 UNL 1 -4.916 2.835 -5.692 1.00 0.00 C HETATM 12 C12 UNL 1 -5.132 1.367 -5.759 1.00 0.00 C HETATM 13 C13 UNL 1 -4.125 0.551 -5.953 1.00 0.00 C HETATM 14 C14 UNL 1 -2.749 0.974 -6.118 1.00 0.00 C HETATM 15 C15 UNL 1 -1.837 0.442 -5.015 1.00 0.00 C HETATM 16 C16 UNL 1 -1.769 -1.038 -4.948 1.00 0.00 C HETATM 17 C17 UNL 1 -0.865 -1.462 -3.821 1.00 0.00 C HETATM 18 C18 UNL 1 -1.330 -1.040 -2.472 1.00 0.00 C HETATM 19 C19 UNL 1 -0.413 -1.463 -1.339 1.00 0.00 C HETATM 20 C20 UNL 1 -1.054 -0.977 -0.077 1.00 0.00 C HETATM 21 O1 UNL 1 -2.189 -0.391 -0.120 1.00 0.00 O HETATM 22 O2 UNL 1 -0.489 -1.120 1.182 1.00 0.00 O HETATM 23 C21 UNL 1 -1.186 -0.638 2.292 1.00 0.00 C HETATM 24 C22 UNL 1 -0.481 -0.827 3.599 1.00 0.00 C HETATM 25 C23 UNL 1 -1.423 -0.255 4.668 1.00 0.00 C HETATM 26 O3 UNL 1 -2.664 -0.874 4.602 1.00 0.00 O HETATM 27 P1 UNL 1 -3.646 -0.199 5.797 1.00 0.00 P HETATM 28 O4 UNL 1 -4.385 0.990 5.189 1.00 0.00 O HETATM 29 O5 UNL 1 -4.825 -1.307 6.287 1.00 0.00 O HETATM 30 O6 UNL 1 -2.793 0.349 7.124 1.00 0.00 O HETATM 31 C24 UNL 1 -3.039 -0.476 8.224 1.00 0.00 C HETATM 32 C25 UNL 1 -2.227 0.099 9.381 1.00 0.00 C HETATM 33 N1 UNL 1 -0.838 0.072 8.973 1.00 0.00 N HETATM 34 C26 UNL 1 -2.427 -0.707 10.588 1.00 0.00 C HETATM 35 O7 UNL 1 -1.427 -1.304 11.098 1.00 0.00 O HETATM 36 O8 UNL 1 -3.688 -0.813 11.160 1.00 0.00 O HETATM 37 O9 UNL 1 0.731 -0.176 3.717 1.00 0.00 O HETATM 38 C27 UNL 1 1.866 -0.900 4.049 1.00 0.00 C HETATM 39 O10 UNL 1 1.762 -2.134 4.230 1.00 0.00 O HETATM 40 C28 UNL 1 3.196 -0.276 4.200 1.00 0.00 C HETATM 41 C29 UNL 1 4.191 -1.323 4.569 1.00 0.00 C HETATM 42 C30 UNL 1 5.582 -0.784 4.756 1.00 0.00 C HETATM 43 C31 UNL 1 6.489 -1.922 5.139 1.00 0.00 C HETATM 44 C32 UNL 1 6.565 -2.998 4.114 1.00 0.00 C HETATM 45 O11 UNL 1 5.709 -3.859 4.008 1.00 0.00 O HETATM 46 C33 UNL 1 7.718 -3.011 3.207 1.00 0.00 C HETATM 47 C34 UNL 1 7.445 -2.558 1.796 1.00 0.00 C HETATM 48 C35 UNL 1 8.777 -2.650 1.050 1.00 0.00 C HETATM 49 O12 UNL 1 9.841 -2.562 1.944 1.00 0.00 O HETATM 50 C36 UNL 1 8.792 -4.029 0.432 1.00 0.00 C HETATM 51 C37 UNL 1 7.412 -4.620 0.573 1.00 0.00 C HETATM 52 O13 UNL 1 7.403 -5.675 1.484 1.00 0.00 O HETATM 53 C38 UNL 1 6.524 -3.466 1.044 1.00 0.00 C HETATM 54 C39 UNL 1 5.847 -2.838 -0.116 1.00 0.00 C HETATM 55 C40 UNL 1 5.987 -1.591 -0.522 1.00 0.00 C HETATM 56 C41 UNL 1 5.235 -1.111 -1.711 1.00 0.00 C HETATM 57 O14 UNL 1 4.550 -2.192 -2.277 1.00 0.00 O HETATM 58 C42 UNL 1 4.183 -0.102 -1.337 1.00 0.00 C HETATM 59 C43 UNL 1 4.781 1.102 -0.681 1.00 0.00 C HETATM 60 C44 UNL 1 5.753 1.754 -1.631 1.00 0.00 C HETATM 61 C45 UNL 1 6.315 2.975 -0.923 1.00 0.00 C HETATM 62 C46 UNL 1 5.154 3.889 -0.610 1.00 0.00 C HETATM 63 H1 UNL 1 -12.222 4.397 0.620 1.00 0.00 H HETATM 64 H2 UNL 1 -12.063 2.825 -0.275 1.00 0.00 H HETATM 65 H3 UNL 1 -11.721 2.955 1.519 1.00 0.00 H HETATM 66 H4 UNL 1 -9.992 4.830 0.431 1.00 0.00 H HETATM 67 H5 UNL 1 -9.549 3.139 0.964 1.00 0.00 H HETATM 68 H6 UNL 1 -10.039 2.348 -1.365 1.00 0.00 H HETATM 69 H7 UNL 1 -10.428 4.015 -1.882 1.00 0.00 H HETATM 70 H8 UNL 1 -8.040 4.695 -1.274 1.00 0.00 H HETATM 71 H9 UNL 1 -7.750 2.990 -0.847 1.00 0.00 H HETATM 72 H10 UNL 1 -8.412 2.185 -3.039 1.00 0.00 H HETATM 73 H11 UNL 1 -7.004 3.228 -3.123 1.00 0.00 H HETATM 74 H12 UNL 1 -10.004 3.891 -3.839 1.00 0.00 H HETATM 75 H13 UNL 1 -9.128 5.265 -5.562 1.00 0.00 H HETATM 76 H14 UNL 1 -6.822 6.127 -5.030 1.00 0.00 H HETATM 77 H15 UNL 1 -6.296 4.625 -4.307 1.00 0.00 H HETATM 78 H16 UNL 1 -7.052 4.997 -7.266 1.00 0.00 H HETATM 79 H17 UNL 1 -5.457 3.326 -7.783 1.00 0.00 H HETATM 80 H18 UNL 1 -5.317 3.127 -4.692 1.00 0.00 H HETATM 81 H19 UNL 1 -3.846 3.136 -5.692 1.00 0.00 H HETATM 82 H20 UNL 1 -6.170 0.980 -5.638 1.00 0.00 H HETATM 83 H21 UNL 1 -4.364 -0.523 -5.993 1.00 0.00 H HETATM 84 H22 UNL 1 -2.363 0.466 -7.077 1.00 0.00 H HETATM 85 H23 UNL 1 -2.519 2.022 -6.278 1.00 0.00 H HETATM 86 H24 UNL 1 -0.807 0.818 -5.231 1.00 0.00 H HETATM 87 H25 UNL 1 -2.135 0.873 -4.051 1.00 0.00 H HETATM 88 H26 UNL 1 -2.769 -1.514 -4.778 1.00 0.00 H HETATM 89 H27 UNL 1 -1.386 -1.456 -5.926 1.00 0.00 H HETATM 90 H28 UNL 1 -0.765 -2.583 -3.904 1.00 0.00 H HETATM 91 H29 UNL 1 0.188 -1.099 -3.999 1.00 0.00 H HETATM 92 H30 UNL 1 -2.356 -1.490 -2.336 1.00 0.00 H HETATM 93 H31 UNL 1 -1.501 0.050 -2.436 1.00 0.00 H HETATM 94 H32 UNL 1 0.577 -1.048 -1.498 1.00 0.00 H HETATM 95 H33 UNL 1 -0.342 -2.568 -1.374 1.00 0.00 H HETATM 96 H34 UNL 1 -2.148 -1.197 2.353 1.00 0.00 H HETATM 97 H35 UNL 1 -1.486 0.431 2.160 1.00 0.00 H HETATM 98 H36 UNL 1 -0.341 -1.915 3.815 1.00 0.00 H HETATM 99 H37 UNL 1 -1.582 0.827 4.440 1.00 0.00 H HETATM 100 H38 UNL 1 -1.011 -0.328 5.674 1.00 0.00 H HETATM 101 H39 UNL 1 -5.625 -0.813 6.555 1.00 0.00 H HETATM 102 H40 UNL 1 -4.139 -0.402 8.426 1.00 0.00 H HETATM 103 H41 UNL 1 -2.777 -1.508 7.986 1.00 0.00 H HETATM 104 H42 UNL 1 -2.569 1.150 9.494 1.00 0.00 H HETATM 105 H43 UNL 1 -0.189 0.318 9.763 1.00 0.00 H HETATM 106 H44 UNL 1 -0.658 0.776 8.222 1.00 0.00 H HETATM 107 H45 UNL 1 -4.490 -1.037 10.582 1.00 0.00 H HETATM 108 H46 UNL 1 3.486 0.341 3.340 1.00 0.00 H HETATM 109 H47 UNL 1 3.130 0.421 5.090 1.00 0.00 H HETATM 110 H48 UNL 1 3.899 -1.854 5.477 1.00 0.00 H HETATM 111 H49 UNL 1 4.255 -2.083 3.733 1.00 0.00 H HETATM 112 H50 UNL 1 6.000 -0.334 3.831 1.00 0.00 H HETATM 113 H51 UNL 1 5.628 -0.044 5.585 1.00 0.00 H HETATM 114 H52 UNL 1 6.018 -2.402 6.039 1.00 0.00 H HETATM 115 H53 UNL 1 7.496 -1.576 5.451 1.00 0.00 H HETATM 116 H54 UNL 1 8.203 -4.019 3.112 1.00 0.00 H HETATM 117 H55 UNL 1 8.538 -2.363 3.605 1.00 0.00 H HETATM 118 H56 UNL 1 7.049 -1.538 1.842 1.00 0.00 H HETATM 119 H57 UNL 1 8.800 -1.849 0.290 1.00 0.00 H HETATM 120 H58 UNL 1 10.072 -3.463 2.272 1.00 0.00 H HETATM 121 H59 UNL 1 9.088 -3.949 -0.648 1.00 0.00 H HETATM 122 H60 UNL 1 9.559 -4.694 0.897 1.00 0.00 H HETATM 123 H61 UNL 1 7.081 -5.010 -0.401 1.00 0.00 H HETATM 124 H62 UNL 1 8.302 -6.097 1.427 1.00 0.00 H HETATM 125 H63 UNL 1 5.781 -3.897 1.729 1.00 0.00 H HETATM 126 H64 UNL 1 5.155 -3.486 -0.695 1.00 0.00 H HETATM 127 H65 UNL 1 6.630 -0.927 -0.009 1.00 0.00 H HETATM 128 H66 UNL 1 5.915 -0.757 -2.515 1.00 0.00 H HETATM 129 H67 UNL 1 5.139 -2.692 -2.892 1.00 0.00 H HETATM 130 H68 UNL 1 3.465 -0.635 -0.677 1.00 0.00 H HETATM 131 H69 UNL 1 3.587 0.228 -2.218 1.00 0.00 H HETATM 132 H70 UNL 1 5.328 0.761 0.225 1.00 0.00 H HETATM 133 H71 UNL 1 3.968 1.806 -0.381 1.00 0.00 H HETATM 134 H72 UNL 1 6.541 1.067 -1.951 1.00 0.00 H HETATM 135 H73 UNL 1 5.238 2.126 -2.550 1.00 0.00 H HETATM 136 H74 UNL 1 7.074 3.464 -1.547 1.00 0.00 H HETATM 137 H75 UNL 1 6.771 2.595 0.028 1.00 0.00 H HETATM 138 H76 UNL 1 4.361 3.693 -1.375 1.00 0.00 H HETATM 139 H77 UNL 1 4.768 3.662 0.390 1.00 0.00 H HETATM 140 H78 UNL 1 5.513 4.939 -0.713 1.00 0.00 H CONECT 1 2 63 64 65 CONECT 2 3 66 67 CONECT 3 4 68 69 CONECT 4 5 70 71 CONECT 5 6 72 73 CONECT 6 7 7 74 CONECT 7 8 75 CONECT 8 9 76 77 CONECT 9 10 10 78 CONECT 10 11 79 CONECT 11 12 80 81 CONECT 12 13 13 82 CONECT 13 14 83 CONECT 14 15 84 85 CONECT 15 16 86 87 CONECT 16 17 88 89 CONECT 17 18 90 91 CONECT 18 19 92 93 CONECT 19 20 94 95 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 96 97 CONECT 24 25 37 98 CONECT 25 26 99 100 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 101 CONECT 30 31 CONECT 31 32 102 103 CONECT 32 33 34 104 CONECT 33 105 106 CONECT 34 35 35 36 CONECT 36 107 CONECT 37 38 CONECT 38 39 39 40 CONECT 40 41 108 109 CONECT 41 42 110 111 CONECT 42 43 112 113 CONECT 43 44 114 115 CONECT 44 45 45 46 CONECT 46 47 116 117 CONECT 47 48 53 118 CONECT 48 49 50 119 CONECT 49 120 CONECT 50 51 121 122 CONECT 51 52 53 123 CONECT 52 124 CONECT 53 54 125 CONECT 54 55 55 126 CONECT 55 56 127 CONECT 56 57 58 128 CONECT 57 129 CONECT 58 59 130 131 CONECT 59 60 132 133 CONECT 60 61 134 135 CONECT 61 62 136 137 CONECT 62 138 139 140 END