COMPND HMDB0062370 HETATM 1 C1 UNL 1 12.751 1.012 -2.347 1.00 0.00 C HETATM 2 C2 UNL 1 11.705 1.619 -1.823 1.00 0.00 C HETATM 3 C3 UNL 1 11.624 3.101 -1.997 1.00 0.00 C HETATM 4 C4 UNL 1 10.693 0.838 -1.088 1.00 0.00 C HETATM 5 C5 UNL 1 10.548 1.304 0.330 1.00 0.00 C HETATM 6 C6 UNL 1 11.895 1.144 1.012 1.00 0.00 C HETATM 7 C7 UNL 1 11.827 1.588 2.420 1.00 0.00 C HETATM 8 C8 UNL 1 12.979 1.548 3.354 1.00 0.00 C HETATM 9 O1 UNL 1 10.760 2.012 2.843 1.00 0.00 O HETATM 10 C9 UNL 1 9.332 0.947 -1.780 1.00 0.00 C HETATM 11 C10 UNL 1 9.459 0.407 -3.173 1.00 0.00 C HETATM 12 O2 UNL 1 9.816 1.143 -4.088 1.00 0.00 O HETATM 13 S1 UNL 1 9.106 -1.279 -3.545 1.00 0.00 S HETATM 14 C11 UNL 1 8.328 -2.215 -2.250 1.00 0.00 C HETATM 15 C12 UNL 1 6.854 -1.868 -2.032 1.00 0.00 C HETATM 16 N1 UNL 1 6.354 -2.673 -0.954 1.00 0.00 N HETATM 17 C13 UNL 1 4.938 -2.639 -0.559 1.00 0.00 C HETATM 18 O3 UNL 1 4.230 -1.879 -1.233 1.00 0.00 O HETATM 19 C14 UNL 1 4.486 -3.456 0.534 1.00 0.00 C HETATM 20 C15 UNL 1 3.177 -4.076 0.559 1.00 0.00 C HETATM 21 N2 UNL 1 1.981 -3.344 0.439 1.00 0.00 N HETATM 22 C16 UNL 1 1.379 -2.735 -0.676 1.00 0.00 C HETATM 23 O4 UNL 1 1.804 -2.756 -1.847 1.00 0.00 O HETATM 24 C17 UNL 1 0.084 -1.971 -0.481 1.00 0.00 C HETATM 25 O5 UNL 1 -0.462 -1.665 -1.751 1.00 0.00 O HETATM 26 C18 UNL 1 0.263 -0.711 0.299 1.00 0.00 C HETATM 27 C19 UNL 1 1.257 0.216 -0.386 1.00 0.00 C HETATM 28 C20 UNL 1 0.633 -0.868 1.726 1.00 0.00 C HETATM 29 C21 UNL 1 -1.117 -0.023 0.286 1.00 0.00 C HETATM 30 O6 UNL 1 -1.082 1.176 0.984 1.00 0.00 O HETATM 31 P1 UNL 1 -2.618 1.880 0.912 1.00 0.00 P HETATM 32 O7 UNL 1 -3.219 1.716 -0.477 1.00 0.00 O HETATM 33 O8 UNL 1 -2.587 3.528 1.257 1.00 0.00 O HETATM 34 O9 UNL 1 -3.622 1.109 2.001 1.00 0.00 O HETATM 35 P2 UNL 1 -5.199 1.689 1.960 1.00 0.00 P HETATM 36 O10 UNL 1 -5.553 2.163 3.349 1.00 0.00 O HETATM 37 O11 UNL 1 -5.394 2.966 0.883 1.00 0.00 O HETATM 38 O12 UNL 1 -6.268 0.418 1.595 1.00 0.00 O HETATM 39 C22 UNL 1 -7.568 0.747 1.965 1.00 0.00 C HETATM 40 C23 UNL 1 -8.517 -0.381 1.640 1.00 0.00 C HETATM 41 O13 UNL 1 -9.819 -0.082 2.015 1.00 0.00 O HETATM 42 C24 UNL 1 -10.637 -0.058 0.924 1.00 0.00 C HETATM 43 N3 UNL 1 -11.717 0.892 1.093 1.00 0.00 N HETATM 44 C25 UNL 1 -11.934 1.671 2.174 1.00 0.00 C HETATM 45 N4 UNL 1 -13.031 2.409 1.943 1.00 0.00 N HETATM 46 C26 UNL 1 -13.541 2.129 0.725 1.00 0.00 C HETATM 47 C27 UNL 1 -14.638 2.613 0.037 1.00 0.00 C HETATM 48 N5 UNL 1 -15.509 3.592 0.566 1.00 0.00 N HETATM 49 N6 UNL 1 -14.834 2.073 -1.204 1.00 0.00 N HETATM 50 C28 UNL 1 -14.023 1.141 -1.723 1.00 0.00 C HETATM 51 N7 UNL 1 -12.965 0.700 -1.014 1.00 0.00 N HETATM 52 C29 UNL 1 -12.693 1.170 0.211 1.00 0.00 C HETATM 53 C30 UNL 1 -9.716 0.374 -0.196 1.00 0.00 C HETATM 54 O14 UNL 1 -10.204 0.142 -1.453 1.00 0.00 O HETATM 55 C31 UNL 1 -8.532 -0.559 0.134 1.00 0.00 C HETATM 56 O15 UNL 1 -8.884 -1.879 -0.116 1.00 0.00 O HETATM 57 P3 UNL 1 -7.887 -2.684 -1.181 1.00 0.00 P HETATM 58 O16 UNL 1 -7.109 -1.779 -2.096 1.00 0.00 O HETATM 59 O17 UNL 1 -8.870 -3.758 -2.070 1.00 0.00 O HETATM 60 O18 UNL 1 -6.778 -3.644 -0.335 1.00 0.00 O HETATM 61 H1 UNL 1 13.544 1.485 -2.882 1.00 0.00 H HETATM 62 H2 UNL 1 12.815 -0.084 -2.229 1.00 0.00 H HETATM 63 H3 UNL 1 11.028 3.294 -2.910 1.00 0.00 H HETATM 64 H4 UNL 1 11.153 3.609 -1.146 1.00 0.00 H HETATM 65 H5 UNL 1 12.650 3.519 -2.194 1.00 0.00 H HETATM 66 H6 UNL 1 10.948 -0.235 -1.108 1.00 0.00 H HETATM 67 H7 UNL 1 10.088 2.278 0.469 1.00 0.00 H HETATM 68 H8 UNL 1 9.875 0.558 0.839 1.00 0.00 H HETATM 69 H9 UNL 1 12.112 0.041 1.003 1.00 0.00 H HETATM 70 H10 UNL 1 12.715 1.635 0.452 1.00 0.00 H HETATM 71 H11 UNL 1 13.876 1.240 2.760 1.00 0.00 H HETATM 72 H12 UNL 1 12.754 0.841 4.162 1.00 0.00 H HETATM 73 H13 UNL 1 13.136 2.552 3.842 1.00 0.00 H HETATM 74 H14 UNL 1 8.640 0.329 -1.203 1.00 0.00 H HETATM 75 H15 UNL 1 9.031 2.000 -1.812 1.00 0.00 H HETATM 76 H16 UNL 1 8.868 -2.144 -1.269 1.00 0.00 H HETATM 77 H17 UNL 1 8.411 -3.307 -2.532 1.00 0.00 H HETATM 78 H18 UNL 1 6.344 -2.149 -2.984 1.00 0.00 H HETATM 79 H19 UNL 1 6.682 -0.787 -1.910 1.00 0.00 H HETATM 80 H20 UNL 1 6.949 -3.314 -0.397 1.00 0.00 H HETATM 81 H21 UNL 1 5.285 -4.278 0.759 1.00 0.00 H HETATM 82 H22 UNL 1 4.642 -2.856 1.541 1.00 0.00 H HETATM 83 H23 UNL 1 3.107 -4.869 -0.300 1.00 0.00 H HETATM 84 H24 UNL 1 3.091 -4.799 1.476 1.00 0.00 H HETATM 85 H25 UNL 1 1.424 -3.249 1.377 1.00 0.00 H HETATM 86 H26 UNL 1 -0.619 -2.647 0.012 1.00 0.00 H HETATM 87 H27 UNL 1 0.250 -1.708 -2.443 1.00 0.00 H HETATM 88 H28 UNL 1 2.262 -0.216 -0.159 1.00 0.00 H HETATM 89 H29 UNL 1 1.068 0.286 -1.463 1.00 0.00 H HETATM 90 H30 UNL 1 1.203 1.188 0.112 1.00 0.00 H HETATM 91 H31 UNL 1 1.724 -0.952 1.848 1.00 0.00 H HETATM 92 H32 UNL 1 0.374 0.111 2.246 1.00 0.00 H HETATM 93 H33 UNL 1 0.034 -1.615 2.279 1.00 0.00 H HETATM 94 H34 UNL 1 -1.471 0.087 -0.763 1.00 0.00 H HETATM 95 H35 UNL 1 -1.833 -0.697 0.793 1.00 0.00 H HETATM 96 H36 UNL 1 -2.702 4.071 0.433 1.00 0.00 H HETATM 97 H37 UNL 1 -5.623 3.810 1.390 1.00 0.00 H HETATM 98 H38 UNL 1 -7.901 1.691 1.448 1.00 0.00 H HETATM 99 H39 UNL 1 -7.572 0.971 3.055 1.00 0.00 H HETATM 100 H40 UNL 1 -8.194 -1.280 2.186 1.00 0.00 H HETATM 101 H41 UNL 1 -10.995 -1.074 0.687 1.00 0.00 H HETATM 102 H42 UNL 1 -11.352 1.711 3.066 1.00 0.00 H HETATM 103 H43 UNL 1 -16.525 3.609 0.356 1.00 0.00 H HETATM 104 H44 UNL 1 -15.124 4.324 1.189 1.00 0.00 H HETATM 105 H45 UNL 1 -14.169 0.712 -2.702 1.00 0.00 H HETATM 106 H46 UNL 1 -9.351 1.396 -0.014 1.00 0.00 H HETATM 107 H47 UNL 1 -9.875 0.815 -2.098 1.00 0.00 H HETATM 108 H48 UNL 1 -7.620 -0.222 -0.368 1.00 0.00 H HETATM 109 H49 UNL 1 -9.669 -4.019 -1.511 1.00 0.00 H HETATM 110 H50 UNL 1 -7.222 -4.226 0.325 1.00 0.00 H CONECT 1 2 2 61 62 CONECT 2 3 4 CONECT 3 63 64 65 CONECT 4 5 10 66 CONECT 5 6 67 68 CONECT 6 7 69 70 CONECT 7 8 9 9 CONECT 8 71 72 73 CONECT 10 11 74 75 CONECT 11 12 12 13 CONECT 13 14 CONECT 14 15 76 77 CONECT 15 16 78 79 CONECT 16 17 80 CONECT 17 18 18 19 CONECT 19 20 81 82 CONECT 20 21 83 84 CONECT 21 22 85 CONECT 22 23 23 24 CONECT 24 25 26 86 CONECT 25 87 CONECT 26 27 28 29 CONECT 27 88 89 90 CONECT 28 91 92 93 CONECT 29 30 94 95 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 96 CONECT 34 35 CONECT 35 36 36 37 38 CONECT 37 97 CONECT 38 39 CONECT 39 40 98 99 CONECT 40 41 55 100 CONECT 41 42 CONECT 42 43 53 101 CONECT 43 44 52 CONECT 44 45 45 102 CONECT 45 46 CONECT 46 47 47 52 CONECT 47 48 49 CONECT 48 103 104 CONECT 49 50 50 CONECT 50 51 105 CONECT 51 52 52 CONECT 53 54 55 106 CONECT 54 107 CONECT 55 56 108 CONECT 56 57 CONECT 57 58 58 59 60 CONECT 59 109 CONECT 60 110 END