COMPND HMDB0301579 HETATM 1 C1 UNL 1 -17.867 1.762 2.084 1.00 0.00 C HETATM 2 C2 UNL 1 -18.612 0.497 1.802 1.00 0.00 C HETATM 3 C3 UNL 1 -17.751 -0.725 1.765 1.00 0.00 C HETATM 4 C4 UNL 1 -16.695 -0.715 0.750 1.00 0.00 C HETATM 5 C5 UNL 1 -16.473 0.233 -0.139 1.00 0.00 C HETATM 6 C6 UNL 1 -15.379 0.124 -1.104 1.00 0.00 C HETATM 7 O1 UNL 1 -14.528 -0.830 -1.272 1.00 0.00 O HETATM 8 C7 UNL 1 -13.677 -0.563 -2.265 1.00 0.00 C HETATM 9 C8 UNL 1 -12.621 -1.519 -2.627 1.00 0.00 C HETATM 10 C9 UNL 1 -11.236 -1.137 -2.112 1.00 0.00 C HETATM 11 C10 UNL 1 -11.219 -0.988 -0.644 1.00 0.00 C HETATM 12 C11 UNL 1 -9.983 -0.763 0.086 1.00 0.00 C HETATM 13 C12 UNL 1 -9.052 0.341 -0.115 1.00 0.00 C HETATM 14 C13 UNL 1 -8.323 0.444 -1.404 1.00 0.00 C HETATM 15 C14 UNL 1 -7.311 1.613 -1.418 1.00 0.00 C HETATM 16 C15 UNL 1 -6.308 1.449 -0.292 1.00 0.00 C HETATM 17 C16 UNL 1 -5.557 0.160 -0.336 1.00 0.00 C HETATM 18 C17 UNL 1 -4.637 0.076 0.873 1.00 0.00 C HETATM 19 C18 UNL 1 -3.946 -1.256 0.905 1.00 0.00 C HETATM 20 O2 UNL 1 -3.963 -1.923 -0.107 1.00 0.00 O HETATM 21 S1 UNL 1 -3.138 -1.856 2.358 1.00 0.00 S HETATM 22 C19 UNL 1 -2.705 -0.684 3.581 1.00 0.00 C HETATM 23 C20 UNL 1 -1.411 0.098 3.399 1.00 0.00 C HETATM 24 N1 UNL 1 -0.278 -0.797 3.455 1.00 0.00 N HETATM 25 C21 UNL 1 0.081 -1.813 2.570 1.00 0.00 C HETATM 26 O3 UNL 1 -0.553 -2.029 1.529 1.00 0.00 O HETATM 27 C22 UNL 1 1.256 -2.720 2.845 1.00 0.00 C HETATM 28 C23 UNL 1 1.568 -3.573 1.655 1.00 0.00 C HETATM 29 N2 UNL 1 2.115 -2.719 0.597 1.00 0.00 N HETATM 30 C24 UNL 1 3.396 -2.099 0.851 1.00 0.00 C HETATM 31 O4 UNL 1 3.993 -2.268 1.945 1.00 0.00 O HETATM 32 C25 UNL 1 4.025 -1.263 -0.168 1.00 0.00 C HETATM 33 O5 UNL 1 4.866 -2.057 -0.986 1.00 0.00 O HETATM 34 C26 UNL 1 4.932 -0.194 0.445 1.00 0.00 C HETATM 35 C27 UNL 1 4.107 0.692 1.315 1.00 0.00 C HETATM 36 C28 UNL 1 6.001 -0.920 1.278 1.00 0.00 C HETATM 37 C29 UNL 1 5.616 0.542 -0.694 1.00 0.00 C HETATM 38 O6 UNL 1 6.467 1.527 -0.139 1.00 0.00 O HETATM 39 P1 UNL 1 7.267 2.349 -1.388 1.00 0.00 P HETATM 40 O7 UNL 1 6.560 2.088 -2.693 1.00 0.00 O HETATM 41 O8 UNL 1 7.407 3.994 -1.073 1.00 0.00 O HETATM 42 O9 UNL 1 8.845 1.696 -1.505 1.00 0.00 O HETATM 43 P2 UNL 1 9.768 2.071 -0.157 1.00 0.00 P HETATM 44 O10 UNL 1 9.072 1.636 1.113 1.00 0.00 O HETATM 45 O11 UNL 1 10.005 3.750 -0.037 1.00 0.00 O HETATM 46 O12 UNL 1 11.287 1.368 -0.256 1.00 0.00 O HETATM 47 C30 UNL 1 11.466 0.575 -1.366 1.00 0.00 C HETATM 48 C31 UNL 1 12.834 -0.038 -1.445 1.00 0.00 C HETATM 49 O13 UNL 1 13.797 0.956 -1.497 1.00 0.00 O HETATM 50 C32 UNL 1 14.147 1.295 -0.214 1.00 0.00 C HETATM 51 N3 UNL 1 15.510 1.718 -0.166 1.00 0.00 N HETATM 52 C33 UNL 1 15.944 2.973 -0.034 1.00 0.00 C HETATM 53 N4 UNL 1 17.280 2.995 -0.025 1.00 0.00 N HETATM 54 C34 UNL 1 17.731 1.743 -0.152 1.00 0.00 C HETATM 55 C35 UNL 1 19.004 1.224 -0.200 1.00 0.00 C HETATM 56 N5 UNL 1 20.106 2.092 -0.106 1.00 0.00 N HETATM 57 N6 UNL 1 19.137 -0.114 -0.340 1.00 0.00 N HETATM 58 C36 UNL 1 18.036 -0.901 -0.428 1.00 0.00 C HETATM 59 N7 UNL 1 16.805 -0.380 -0.378 1.00 0.00 N HETATM 60 C37 UNL 1 16.622 0.935 -0.242 1.00 0.00 C HETATM 61 C38 UNL 1 13.900 0.071 0.650 1.00 0.00 C HETATM 62 O14 UNL 1 13.057 0.363 1.720 1.00 0.00 O HETATM 63 C39 UNL 1 13.175 -0.890 -0.258 1.00 0.00 C HETATM 64 O15 UNL 1 13.996 -1.931 -0.660 1.00 0.00 O HETATM 65 P3 UNL 1 13.283 -3.398 -0.210 1.00 0.00 P HETATM 66 O16 UNL 1 12.720 -3.312 1.188 1.00 0.00 O HETATM 67 O17 UNL 1 12.017 -3.792 -1.253 1.00 0.00 O HETATM 68 O18 UNL 1 14.458 -4.601 -0.334 1.00 0.00 O HETATM 69 C40 UNL 1 -14.002 0.667 -2.787 1.00 0.00 C HETATM 70 C41 UNL 1 -13.322 1.366 -3.914 1.00 0.00 C HETATM 71 C42 UNL 1 -15.076 1.098 -2.052 1.00 0.00 C HETATM 72 C43 UNL 1 -15.769 2.387 -2.258 1.00 0.00 C HETATM 73 H1 UNL 1 -18.093 2.137 3.126 1.00 0.00 H HETATM 74 H2 UNL 1 -16.775 1.514 2.127 1.00 0.00 H HETATM 75 H3 UNL 1 -18.105 2.594 1.412 1.00 0.00 H HETATM 76 H4 UNL 1 -19.256 0.585 0.882 1.00 0.00 H HETATM 77 H5 UNL 1 -19.361 0.329 2.622 1.00 0.00 H HETATM 78 H6 UNL 1 -17.390 -0.928 2.797 1.00 0.00 H HETATM 79 H7 UNL 1 -18.451 -1.573 1.494 1.00 0.00 H HETATM 80 H8 UNL 1 -16.031 -1.602 0.755 1.00 0.00 H HETATM 81 H9 UNL 1 -17.104 1.090 -0.162 1.00 0.00 H HETATM 82 H10 UNL 1 -12.840 -2.528 -2.234 1.00 0.00 H HETATM 83 H11 UNL 1 -12.498 -1.631 -3.723 1.00 0.00 H HETATM 84 H12 UNL 1 -10.553 -1.938 -2.426 1.00 0.00 H HETATM 85 H13 UNL 1 -10.938 -0.216 -2.678 1.00 0.00 H HETATM 86 H14 UNL 1 -11.986 -0.237 -0.283 1.00 0.00 H HETATM 87 H15 UNL 1 -11.657 -1.975 -0.237 1.00 0.00 H HETATM 88 H16 UNL 1 -10.255 -0.791 1.206 1.00 0.00 H HETATM 89 H17 UNL 1 -9.318 -1.726 0.037 1.00 0.00 H HETATM 90 H18 UNL 1 -9.500 1.358 0.105 1.00 0.00 H HETATM 91 H19 UNL 1 -8.239 0.281 0.689 1.00 0.00 H HETATM 92 H20 UNL 1 -8.931 0.616 -2.305 1.00 0.00 H HETATM 93 H21 UNL 1 -7.712 -0.464 -1.629 1.00 0.00 H HETATM 94 H22 UNL 1 -7.847 2.556 -1.288 1.00 0.00 H HETATM 95 H23 UNL 1 -6.791 1.537 -2.369 1.00 0.00 H HETATM 96 H24 UNL 1 -5.603 2.328 -0.420 1.00 0.00 H HETATM 97 H25 UNL 1 -6.748 1.609 0.704 1.00 0.00 H HETATM 98 H26 UNL 1 -4.986 0.025 -1.280 1.00 0.00 H HETATM 99 H27 UNL 1 -6.241 -0.701 -0.269 1.00 0.00 H HETATM 100 H28 UNL 1 -5.252 0.162 1.799 1.00 0.00 H HETATM 101 H29 UNL 1 -3.867 0.866 0.886 1.00 0.00 H HETATM 102 H30 UNL 1 -2.565 -1.219 4.567 1.00 0.00 H HETATM 103 H31 UNL 1 -3.548 0.040 3.827 1.00 0.00 H HETATM 104 H32 UNL 1 -1.465 0.555 2.392 1.00 0.00 H HETATM 105 H33 UNL 1 -1.305 0.897 4.130 1.00 0.00 H HETATM 106 H34 UNL 1 0.374 -0.657 4.294 1.00 0.00 H HETATM 107 H35 UNL 1 0.997 -3.431 3.683 1.00 0.00 H HETATM 108 H36 UNL 1 2.109 -2.140 3.233 1.00 0.00 H HETATM 109 H37 UNL 1 2.290 -4.379 1.882 1.00 0.00 H HETATM 110 H38 UNL 1 0.621 -4.030 1.296 1.00 0.00 H HETATM 111 H39 UNL 1 1.636 -2.563 -0.264 1.00 0.00 H HETATM 112 H40 UNL 1 3.321 -0.745 -0.829 1.00 0.00 H HETATM 113 H41 UNL 1 4.443 -2.342 -1.812 1.00 0.00 H HETATM 114 H42 UNL 1 3.125 0.821 0.812 1.00 0.00 H HETATM 115 H43 UNL 1 4.582 1.694 1.370 1.00 0.00 H HETATM 116 H44 UNL 1 3.924 0.259 2.310 1.00 0.00 H HETATM 117 H45 UNL 1 6.088 -1.983 1.019 1.00 0.00 H HETATM 118 H46 UNL 1 7.001 -0.457 1.057 1.00 0.00 H HETATM 119 H47 UNL 1 5.740 -0.832 2.349 1.00 0.00 H HETATM 120 H48 UNL 1 6.258 -0.156 -1.267 1.00 0.00 H HETATM 121 H49 UNL 1 4.885 1.007 -1.378 1.00 0.00 H HETATM 122 H50 UNL 1 7.546 4.159 -0.088 1.00 0.00 H HETATM 123 H51 UNL 1 10.634 3.967 0.701 1.00 0.00 H HETATM 124 H52 UNL 1 11.353 1.244 -2.261 1.00 0.00 H HETATM 125 H53 UNL 1 10.704 -0.218 -1.353 1.00 0.00 H HETATM 126 H54 UNL 1 12.900 -0.654 -2.371 1.00 0.00 H HETATM 127 H55 UNL 1 13.512 2.112 0.204 1.00 0.00 H HETATM 128 H56 UNL 1 15.323 3.874 0.057 1.00 0.00 H HETATM 129 H57 UNL 1 20.214 2.697 0.729 1.00 0.00 H HETATM 130 H58 UNL 1 20.809 2.134 -0.864 1.00 0.00 H HETATM 131 H59 UNL 1 18.236 -1.956 -0.539 1.00 0.00 H HETATM 132 H60 UNL 1 14.834 -0.335 1.068 1.00 0.00 H HETATM 133 H61 UNL 1 13.581 0.502 2.560 1.00 0.00 H HETATM 134 H62 UNL 1 12.254 -1.303 0.248 1.00 0.00 H HETATM 135 H63 UNL 1 11.802 -4.763 -1.163 1.00 0.00 H HETATM 136 H64 UNL 1 15.383 -4.201 -0.297 1.00 0.00 H HETATM 137 H65 UNL 1 -12.769 0.649 -4.555 1.00 0.00 H HETATM 138 H66 UNL 1 -14.137 1.785 -4.578 1.00 0.00 H HETATM 139 H67 UNL 1 -12.728 2.237 -3.605 1.00 0.00 H HETATM 140 H68 UNL 1 -16.816 2.359 -1.881 1.00 0.00 H HETATM 141 H69 UNL 1 -15.263 3.228 -1.724 1.00 0.00 H HETATM 142 H70 UNL 1 -15.820 2.671 -3.324 1.00 0.00 H CONECT 1 2 73 74 75 CONECT 2 3 76 77 CONECT 3 4 78 79 CONECT 4 5 5 80 CONECT 5 6 81 CONECT 6 7 71 71 CONECT 7 8 CONECT 8 9 69 69 CONECT 9 10 82 83 CONECT 10 11 84 85 CONECT 11 12 86 87 CONECT 12 13 88 89 CONECT 13 14 90 91 CONECT 14 15 92 93 CONECT 15 16 94 95 CONECT 16 17 96 97 CONECT 17 18 98 99 CONECT 18 19 100 101 CONECT 19 20 20 21 CONECT 21 22 CONECT 22 23 102 103 CONECT 23 24 104 105 CONECT 24 25 106 CONECT 25 26 26 27 CONECT 27 28 107 108 CONECT 28 29 109 110 CONECT 29 30 111 CONECT 30 31 31 32 CONECT 32 33 34 112 CONECT 33 113 CONECT 34 35 36 37 CONECT 35 114 115 116 CONECT 36 117 118 119 CONECT 37 38 120 121 CONECT 38 39 CONECT 39 40 40 41 42 CONECT 41 122 CONECT 42 43 CONECT 43 44 44 45 46 CONECT 45 123 CONECT 46 47 CONECT 47 48 124 125 CONECT 48 49 63 126 CONECT 49 50 CONECT 50 51 61 127 CONECT 51 52 60 CONECT 52 53 53 128 CONECT 53 54 CONECT 54 55 55 60 CONECT 55 56 57 CONECT 56 129 130 CONECT 57 58 58 CONECT 58 59 131 CONECT 59 60 60 CONECT 61 62 63 132 CONECT 62 133 CONECT 63 64 134 CONECT 64 65 CONECT 65 66 66 67 68 CONECT 67 135 CONECT 68 136 CONECT 69 70 71 CONECT 70 137 138 139 CONECT 71 72 CONECT 72 140 141 142 END