COMPND HMDB0035461 HETATM 1 C1 UNL 1 -1.309 -2.176 4.826 1.00 0.00 C HETATM 2 O1 UNL 1 -1.083 -1.433 5.961 1.00 0.00 O HETATM 3 C2 UNL 1 -0.456 -0.246 6.161 1.00 0.00 C HETATM 4 C3 UNL 1 0.120 0.533 5.172 1.00 0.00 C HETATM 5 C4 UNL 1 0.753 1.717 5.370 1.00 0.00 C HETATM 6 C5 UNL 1 1.376 2.538 4.374 1.00 0.00 C HETATM 7 C6 UNL 1 1.386 2.363 3.058 1.00 0.00 C HETATM 8 C7 UNL 1 2.072 3.282 2.174 1.00 0.00 C HETATM 9 O2 UNL 1 2.696 4.278 2.639 1.00 0.00 O HETATM 10 O3 UNL 1 2.075 3.101 0.810 1.00 0.00 O HETATM 11 C8 UNL 1 2.794 3.968 -0.047 1.00 0.00 C HETATM 12 C9 UNL 1 2.622 3.581 -1.476 1.00 0.00 C HETATM 13 O4 UNL 1 2.904 2.250 -1.782 1.00 0.00 O HETATM 14 C10 UNL 1 4.046 1.822 -1.059 1.00 0.00 C HETATM 15 O5 UNL 1 4.148 0.447 -1.380 1.00 0.00 O HETATM 16 C11 UNL 1 3.497 -0.324 -0.481 1.00 0.00 C HETATM 17 C12 UNL 1 2.365 -1.125 -1.070 1.00 0.00 C HETATM 18 O6 UNL 1 1.760 -0.683 -2.175 1.00 0.00 O HETATM 19 C13 UNL 1 0.616 -0.404 -2.757 1.00 0.00 C HETATM 20 C14 UNL 1 -0.579 -0.313 -2.016 1.00 0.00 C HETATM 21 C15 UNL 1 -1.795 -0.025 -2.589 1.00 0.00 C HETATM 22 C16 UNL 1 -2.968 0.079 -1.873 1.00 0.00 C HETATM 23 O7 UNL 1 -2.965 -0.099 -0.518 1.00 0.00 O HETATM 24 C17 UNL 1 -4.079 -0.003 0.325 1.00 0.00 C HETATM 25 O8 UNL 1 -4.270 1.366 0.688 1.00 0.00 O HETATM 26 C18 UNL 1 -5.257 1.453 1.666 1.00 0.00 C HETATM 27 C19 UNL 1 -5.811 2.870 1.740 1.00 0.00 C HETATM 28 O9 UNL 1 -4.800 3.776 2.066 1.00 0.00 O HETATM 29 C20 UNL 1 -4.559 1.146 2.990 1.00 0.00 C HETATM 30 O10 UNL 1 -5.464 0.774 3.965 1.00 0.00 O HETATM 31 C21 UNL 1 -3.490 0.122 2.726 1.00 0.00 C HETATM 32 O11 UNL 1 -2.302 0.769 2.389 1.00 0.00 O HETATM 33 C22 UNL 1 -3.839 -0.812 1.568 1.00 0.00 C HETATM 34 O12 UNL 1 -2.736 -1.641 1.375 1.00 0.00 O HETATM 35 C23 UNL 1 -4.144 0.374 -2.523 1.00 0.00 C HETATM 36 C24 UNL 1 -4.194 0.577 -3.894 1.00 0.00 C HETATM 37 O13 UNL 1 -5.404 0.873 -4.522 1.00 0.00 O HETATM 38 C25 UNL 1 -3.032 0.480 -4.610 1.00 0.00 C HETATM 39 C26 UNL 1 -1.833 0.182 -3.959 1.00 0.00 C HETATM 40 O14 UNL 1 -0.723 0.091 -4.617 1.00 0.00 O1+ HETATM 41 C27 UNL 1 0.478 -0.183 -4.107 1.00 0.00 C HETATM 42 C28 UNL 1 1.593 -0.229 -5.058 1.00 0.00 C HETATM 43 C29 UNL 1 1.313 0.138 -6.368 1.00 0.00 C HETATM 44 C30 UNL 1 2.307 0.094 -7.307 1.00 0.00 C HETATM 45 C31 UNL 1 3.577 -0.304 -6.987 1.00 0.00 C HETATM 46 O15 UNL 1 4.530 -0.327 -7.976 1.00 0.00 O HETATM 47 C32 UNL 1 3.875 -0.669 -5.706 1.00 0.00 C HETATM 48 O16 UNL 1 5.148 -1.078 -5.343 1.00 0.00 O HETATM 49 C33 UNL 1 2.863 -0.629 -4.732 1.00 0.00 C HETATM 50 O17 UNL 1 1.512 -1.487 0.034 1.00 0.00 O HETATM 51 C34 UNL 1 2.227 -2.464 0.719 1.00 0.00 C HETATM 52 C35 UNL 1 1.368 -3.265 1.681 1.00 0.00 C HETATM 53 O18 UNL 1 0.407 -3.919 0.837 1.00 0.00 O HETATM 54 C36 UNL 1 -0.568 -4.763 1.348 1.00 0.00 C HETATM 55 O19 UNL 1 -0.579 -4.927 2.591 1.00 0.00 O HETATM 56 C37 UNL 1 -1.541 -5.430 0.452 1.00 0.00 C HETATM 57 C38 UNL 1 -1.489 -5.234 -0.845 1.00 0.00 C HETATM 58 C39 UNL 1 -2.342 -5.797 -1.850 1.00 0.00 C HETATM 59 C40 UNL 1 -3.354 -6.664 -1.543 1.00 0.00 C HETATM 60 C41 UNL 1 -4.184 -7.215 -2.523 1.00 0.00 C HETATM 61 C42 UNL 1 -3.991 -6.882 -3.864 1.00 0.00 C HETATM 62 O20 UNL 1 -4.845 -7.457 -4.804 1.00 0.00 O HETATM 63 C43 UNL 1 -2.980 -6.015 -4.177 1.00 0.00 C HETATM 64 O21 UNL 1 -2.766 -5.669 -5.496 1.00 0.00 O HETATM 65 C44 UNL 1 -2.169 -5.482 -3.181 1.00 0.00 C HETATM 66 C45 UNL 1 3.514 -2.030 1.304 1.00 0.00 C HETATM 67 O22 UNL 1 3.374 -1.370 2.517 1.00 0.00 O HETATM 68 C46 UNL 1 4.378 -1.168 0.374 1.00 0.00 C HETATM 69 O23 UNL 1 5.162 -2.049 -0.365 1.00 0.00 O HETATM 70 C47 UNL 1 5.216 2.649 -1.254 1.00 0.00 C HETATM 71 O24 UNL 1 6.158 1.900 -2.018 1.00 0.00 O HETATM 72 C48 UNL 1 5.056 3.953 -1.976 1.00 0.00 C HETATM 73 O25 UNL 1 5.667 4.949 -1.175 1.00 0.00 O HETATM 74 C49 UNL 1 3.674 4.423 -2.260 1.00 0.00 C HETATM 75 O26 UNL 1 3.451 5.741 -1.875 1.00 0.00 O HETATM 76 C50 UNL 1 0.806 2.152 6.704 1.00 0.00 C HETATM 77 C51 UNL 1 0.248 1.415 7.716 1.00 0.00 C HETATM 78 C52 UNL 1 -0.387 0.217 7.475 1.00 0.00 C HETATM 79 O27 UNL 1 -0.947 -0.522 8.503 1.00 0.00 O HETATM 80 H1 UNL 1 -2.366 -2.411 4.608 1.00 0.00 H HETATM 81 H2 UNL 1 -0.854 -1.788 3.893 1.00 0.00 H HETATM 82 H3 UNL 1 -0.833 -3.200 4.980 1.00 0.00 H HETATM 83 H4 UNL 1 0.048 0.149 4.153 1.00 0.00 H HETATM 84 H5 UNL 1 1.929 3.440 4.688 1.00 0.00 H HETATM 85 H6 UNL 1 0.857 1.501 2.687 1.00 0.00 H HETATM 86 H7 UNL 1 2.391 5.025 0.037 1.00 0.00 H HETATM 87 H8 UNL 1 3.853 4.065 0.249 1.00 0.00 H HETATM 88 H9 UNL 1 1.657 3.839 -1.899 1.00 0.00 H HETATM 89 H10 UNL 1 3.666 1.841 -0.012 1.00 0.00 H HETATM 90 H11 UNL 1 3.014 0.398 0.263 1.00 0.00 H HETATM 91 H12 UNL 1 2.775 -2.170 -1.310 1.00 0.00 H HETATM 92 H13 UNL 1 -0.555 -0.475 -0.954 1.00 0.00 H HETATM 93 H14 UNL 1 -4.995 -0.299 -0.204 1.00 0.00 H HETATM 94 H15 UNL 1 -6.116 0.781 1.483 1.00 0.00 H HETATM 95 H16 UNL 1 -6.562 2.883 2.554 1.00 0.00 H HETATM 96 H17 UNL 1 -6.338 3.137 0.805 1.00 0.00 H HETATM 97 H18 UNL 1 -5.003 4.690 1.807 1.00 0.00 H HETATM 98 H19 UNL 1 -4.108 2.129 3.298 1.00 0.00 H HETATM 99 H20 UNL 1 -5.445 1.413 4.731 1.00 0.00 H HETATM 100 H21 UNL 1 -3.348 -0.494 3.617 1.00 0.00 H HETATM 101 H22 UNL 1 -2.417 1.735 2.324 1.00 0.00 H HETATM 102 H23 UNL 1 -4.684 -1.481 1.839 1.00 0.00 H HETATM 103 H24 UNL 1 -1.889 -1.174 1.263 1.00 0.00 H HETATM 104 H25 UNL 1 -5.092 0.468 -2.017 1.00 0.00 H HETATM 105 H26 UNL 1 -6.031 0.188 -4.891 1.00 0.00 H HETATM 106 H27 UNL 1 -2.996 0.625 -5.674 1.00 0.00 H HETATM 107 H28 UNL 1 0.303 0.458 -6.623 1.00 0.00 H HETATM 108 H29 UNL 1 2.014 0.398 -8.323 1.00 0.00 H HETATM 109 H30 UNL 1 5.474 -0.616 -7.770 1.00 0.00 H HETATM 110 H31 UNL 1 5.357 -1.346 -4.390 1.00 0.00 H HETATM 111 H32 UNL 1 3.114 -0.926 -3.733 1.00 0.00 H HETATM 112 H33 UNL 1 2.473 -3.231 -0.099 1.00 0.00 H HETATM 113 H34 UNL 1 2.017 -4.020 2.140 1.00 0.00 H HETATM 114 H35 UNL 1 0.889 -2.628 2.430 1.00 0.00 H HETATM 115 H36 UNL 1 -2.300 -6.082 0.841 1.00 0.00 H HETATM 116 H37 UNL 1 -0.685 -4.551 -1.171 1.00 0.00 H HETATM 117 H38 UNL 1 -3.521 -6.937 -0.497 1.00 0.00 H HETATM 118 H39 UNL 1 -4.973 -7.894 -2.268 1.00 0.00 H HETATM 119 H40 UNL 1 -4.800 -7.298 -5.797 1.00 0.00 H HETATM 120 H41 UNL 1 -3.317 -6.018 -6.263 1.00 0.00 H HETATM 121 H42 UNL 1 -1.372 -4.798 -3.442 1.00 0.00 H HETATM 122 H43 UNL 1 4.105 -2.971 1.531 1.00 0.00 H HETATM 123 H44 UNL 1 3.807 -1.851 3.271 1.00 0.00 H HETATM 124 H45 UNL 1 5.041 -0.577 1.010 1.00 0.00 H HETATM 125 H46 UNL 1 5.987 -1.549 -0.663 1.00 0.00 H HETATM 126 H47 UNL 1 5.802 2.816 -0.288 1.00 0.00 H HETATM 127 H48 UNL 1 5.718 1.562 -2.849 1.00 0.00 H HETATM 128 H49 UNL 1 5.628 3.993 -2.931 1.00 0.00 H HETATM 129 H50 UNL 1 6.628 5.049 -1.391 1.00 0.00 H HETATM 130 H51 UNL 1 3.421 4.348 -3.339 1.00 0.00 H HETATM 131 H52 UNL 1 2.482 5.923 -2.106 1.00 0.00 H HETATM 132 H53 UNL 1 1.291 3.082 6.955 1.00 0.00 H HETATM 133 H54 UNL 1 0.295 1.760 8.767 1.00 0.00 H HETATM 134 H55 UNL 1 -0.878 -0.149 9.442 1.00 0.00 H CONECT 1 2 80 81 82 CONECT 2 3 CONECT 3 4 4 78 CONECT 4 5 83 CONECT 5 6 76 76 CONECT 6 7 7 84 CONECT 7 8 85 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 86 87 CONECT 12 13 74 88 CONECT 13 14 CONECT 14 15 70 89 CONECT 15 16 CONECT 16 17 68 90 CONECT 17 18 50 91 CONECT 18 19 CONECT 19 20 20 41 CONECT 20 21 92 CONECT 21 22 22 39 CONECT 22 23 35 CONECT 23 24 CONECT 24 25 33 93 CONECT 25 26 CONECT 26 27 29 94 CONECT 27 28 95 96 CONECT 28 97 CONECT 29 30 31 98 CONECT 30 99 CONECT 31 32 33 100 CONECT 32 101 CONECT 33 34 102 CONECT 34 103 CONECT 35 36 36 104 CONECT 36 37 38 CONECT 37 105 CONECT 38 39 39 106 CONECT 39 40 CONECT 40 41 41 CONECT 41 42 CONECT 42 43 43 49 CONECT 43 44 107 CONECT 44 45 45 108 CONECT 45 46 47 CONECT 46 109 CONECT 47 48 49 49 CONECT 48 110 CONECT 49 111 CONECT 50 51 CONECT 51 52 66 112 CONECT 52 53 113 114 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 57 115 CONECT 57 58 116 CONECT 58 59 59 65 CONECT 59 60 117 CONECT 60 61 61 118 CONECT 61 62 63 CONECT 62 119 CONECT 63 64 65 65 CONECT 64 120 CONECT 65 121 CONECT 66 67 68 122 CONECT 67 123 CONECT 68 69 124 CONECT 69 125 CONECT 70 71 72 126 CONECT 71 127 CONECT 72 73 74 128 CONECT 73 129 CONECT 74 75 130 CONECT 75 131 CONECT 76 77 132 CONECT 77 78 78 133 CONECT 78 79 CONECT 79 134 END