COMPND HMDB0037665 HETATM 1 O1 UNL 1 2.985 2.382 1.848 1.00 0.00 O HETATM 2 C1 UNL 1 4.132 2.202 1.317 1.00 0.00 C HETATM 3 O2 UNL 1 3.970 1.542 0.216 1.00 0.00 O HETATM 4 C2 UNL 1 3.711 0.926 -0.799 1.00 0.00 C HETATM 5 C3 UNL 1 5.225 0.451 -1.252 1.00 0.00 C HETATM 6 C4 UNL 1 5.206 -0.077 -2.581 1.00 0.00 C HETATM 7 C5 UNL 1 5.119 -1.441 -2.877 1.00 0.00 C HETATM 8 C6 UNL 1 5.092 -1.809 -4.216 1.00 0.00 C HETATM 9 C7 UNL 1 5.143 -1.023 -5.227 1.00 0.00 C HETATM 10 O3 UNL 1 5.117 -1.349 -6.581 1.00 0.00 O HETATM 11 C8 UNL 1 5.236 0.431 -5.026 1.00 0.00 C HETATM 12 O4 UNL 1 5.288 1.301 -5.946 1.00 0.00 O HETATM 13 C9 UNL 1 5.260 0.774 -3.680 1.00 0.00 C HETATM 14 O5 UNL 1 5.892 -0.049 -0.219 1.00 0.00 O HETATM 15 C10 UNL 1 5.461 -1.271 0.371 1.00 0.00 C HETATM 16 C11 UNL 1 6.317 -2.175 0.914 1.00 0.00 C HETATM 17 C12 UNL 1 5.868 -3.382 1.452 1.00 0.00 C HETATM 18 O6 UNL 1 6.715 -4.329 2.019 1.00 0.00 O HETATM 19 C13 UNL 1 4.537 -3.578 1.392 1.00 0.00 C HETATM 20 C14 UNL 1 3.622 -2.704 0.868 1.00 0.00 C HETATM 21 O7 UNL 1 2.269 -2.928 0.808 1.00 0.00 O HETATM 22 C15 UNL 1 4.108 -1.486 0.333 1.00 0.00 C HETATM 23 C16 UNL 1 3.177 -0.510 -0.092 1.00 0.00 C HETATM 24 C17 UNL 1 1.902 -0.362 0.540 1.00 0.00 C HETATM 25 C18 UNL 1 1.755 -0.522 1.919 1.00 0.00 C HETATM 26 O8 UNL 1 2.779 -0.646 2.806 1.00 0.00 O HETATM 27 C19 UNL 1 0.481 -0.552 2.452 1.00 0.00 C HETATM 28 C20 UNL 1 -0.663 -0.430 1.712 1.00 0.00 C HETATM 29 C21 UNL 1 -0.557 -0.247 0.272 1.00 0.00 C HETATM 30 C22 UNL 1 0.704 -0.232 -0.154 1.00 0.00 C HETATM 31 O9 UNL 1 0.961 -0.055 -1.556 1.00 0.00 O HETATM 32 C23 UNL 1 -1.808 -0.100 -0.499 1.00 0.00 C HETATM 33 C24 UNL 1 -2.138 1.153 -1.163 1.00 0.00 C HETATM 34 C25 UNL 1 -2.202 1.290 -2.551 1.00 0.00 C HETATM 35 O10 UNL 1 -2.091 0.164 -3.379 1.00 0.00 O HETATM 36 C26 UNL 1 -2.384 2.484 -3.226 1.00 0.00 C HETATM 37 C27 UNL 1 -2.497 3.607 -2.473 1.00 0.00 C HETATM 38 O11 UNL 1 -2.673 4.863 -3.028 1.00 0.00 O HETATM 39 C28 UNL 1 -2.444 3.545 -1.060 1.00 0.00 C HETATM 40 C29 UNL 1 -2.277 2.349 -0.466 1.00 0.00 C HETATM 41 O12 UNL 1 -2.266 2.294 0.917 1.00 0.00 O HETATM 42 C30 UNL 1 -2.862 3.416 1.664 1.00 0.00 C HETATM 43 C31 UNL 1 -4.282 3.606 1.356 1.00 0.00 C HETATM 44 C32 UNL 1 -4.884 4.821 1.621 1.00 0.00 C HETATM 45 C33 UNL 1 -6.194 5.116 1.382 1.00 0.00 C HETATM 46 C34 UNL 1 -7.030 4.094 0.805 1.00 0.00 C HETATM 47 O13 UNL 1 -8.348 4.393 0.549 1.00 0.00 O HETATM 48 C35 UNL 1 -6.457 2.908 0.542 1.00 0.00 C HETATM 49 O14 UNL 1 -7.201 1.841 -0.033 1.00 0.00 O HETATM 50 C36 UNL 1 -5.102 2.635 0.803 1.00 0.00 C HETATM 51 C37 UNL 1 -2.043 4.581 1.112 1.00 0.00 C HETATM 52 O15 UNL 1 -2.137 5.757 1.816 1.00 0.00 O HETATM 53 C38 UNL 1 -2.538 4.814 -0.286 1.00 0.00 C HETATM 54 C39 UNL 1 -2.941 -0.872 0.144 1.00 0.00 C HETATM 55 O16 UNL 1 -3.085 -2.132 -0.409 1.00 0.00 O HETATM 56 C40 UNL 1 -4.114 -2.808 -0.958 1.00 0.00 C HETATM 57 O17 UNL 1 -5.230 -2.238 -0.893 1.00 0.00 O HETATM 58 C41 UNL 1 -4.040 -4.093 -1.618 1.00 0.00 C HETATM 59 C42 UNL 1 -2.826 -4.743 -1.525 1.00 0.00 C HETATM 60 C43 UNL 1 -2.580 -5.900 -2.222 1.00 0.00 C HETATM 61 O18 UNL 1 -1.328 -6.490 -2.045 1.00 0.00 O HETATM 62 C44 UNL 1 -3.550 -6.435 -3.028 1.00 0.00 C HETATM 63 O19 UNL 1 -3.333 -7.571 -3.743 1.00 0.00 O HETATM 64 C45 UNL 1 -4.807 -5.760 -3.118 1.00 0.00 C HETATM 65 O20 UNL 1 -5.720 -6.392 -3.966 1.00 0.00 O HETATM 66 C46 UNL 1 -5.026 -4.605 -2.408 1.00 0.00 C HETATM 67 C47 UNL 1 -3.050 -0.794 1.617 1.00 0.00 C HETATM 68 C48 UNL 1 -3.808 -1.981 2.141 1.00 0.00 C HETATM 69 C49 UNL 1 -3.504 -3.268 1.856 1.00 0.00 C HETATM 70 C50 UNL 1 -4.347 -4.292 2.347 1.00 0.00 C HETATM 71 C51 UNL 1 -5.439 -4.027 3.084 1.00 0.00 C HETATM 72 O21 UNL 1 -6.324 -5.030 3.594 1.00 0.00 O HETATM 73 C52 UNL 1 -5.770 -2.702 3.397 1.00 0.00 C HETATM 74 O22 UNL 1 -6.880 -2.411 4.167 1.00 0.00 O HETATM 75 C53 UNL 1 -4.925 -1.723 2.904 1.00 0.00 C HETATM 76 O23 UNL 1 -1.875 -0.486 2.263 1.00 0.00 O HETATM 77 C54 UNL 1 5.265 2.763 2.032 1.00 0.00 C HETATM 78 C55 UNL 1 6.574 2.539 1.523 1.00 0.00 C HETATM 79 C56 UNL 1 7.617 3.233 2.241 1.00 0.00 C HETATM 80 O24 UNL 1 8.871 2.960 1.684 1.00 0.00 O HETATM 81 C57 UNL 1 7.454 3.979 3.233 1.00 0.00 C HETATM 82 O25 UNL 1 8.452 4.699 3.986 1.00 0.00 O HETATM 83 C58 UNL 1 6.139 4.227 3.786 1.00 0.00 C HETATM 84 O26 UNL 1 5.982 5.009 4.830 1.00 0.00 O HETATM 85 C59 UNL 1 5.110 3.553 3.090 1.00 0.00 C HETATM 86 H1 UNL 1 3.292 0.465 -1.619 1.00 0.00 H HETATM 87 H2 UNL 1 5.669 1.567 -1.384 1.00 0.00 H HETATM 88 H3 UNL 1 5.081 -2.210 -2.154 1.00 0.00 H HETATM 89 H4 UNL 1 5.027 -2.937 -4.365 1.00 0.00 H HETATM 90 H5 UNL 1 5.052 -2.304 -6.910 1.00 0.00 H HETATM 91 H6 UNL 1 5.320 1.863 -6.688 1.00 0.00 H HETATM 92 H7 UNL 1 5.287 1.847 -3.481 1.00 0.00 H HETATM 93 H8 UNL 1 7.384 -1.959 0.967 1.00 0.00 H HETATM 94 H9 UNL 1 7.723 -4.122 2.071 1.00 0.00 H HETATM 95 H10 UNL 1 4.139 -4.525 1.804 1.00 0.00 H HETATM 96 H11 UNL 1 1.914 -3.814 1.141 1.00 0.00 H HETATM 97 H12 UNL 1 2.860 -1.009 -1.134 1.00 0.00 H HETATM 98 H13 UNL 1 3.738 -0.572 2.655 1.00 0.00 H HETATM 99 H14 UNL 1 0.432 -0.705 3.555 1.00 0.00 H HETATM 100 H15 UNL 1 0.218 0.031 -2.138 1.00 0.00 H HETATM 101 H16 UNL 1 -1.570 -0.777 -1.422 1.00 0.00 H HETATM 102 H17 UNL 1 -2.177 0.209 -4.371 1.00 0.00 H HETATM 103 H18 UNL 1 -2.418 2.507 -4.291 1.00 0.00 H HETATM 104 H19 UNL 1 -2.720 4.973 -4.010 1.00 0.00 H HETATM 105 H20 UNL 1 -2.629 3.221 2.726 1.00 0.00 H HETATM 106 H21 UNL 1 -4.306 5.651 2.055 1.00 0.00 H HETATM 107 H22 UNL 1 -6.686 6.056 1.609 1.00 0.00 H HETATM 108 H23 UNL 1 -8.753 5.317 0.706 1.00 0.00 H HETATM 109 H24 UNL 1 -8.206 1.983 -0.183 1.00 0.00 H HETATM 110 H25 UNL 1 -4.684 1.688 0.557 1.00 0.00 H HETATM 111 H26 UNL 1 -0.959 4.308 1.148 1.00 0.00 H HETATM 112 H27 UNL 1 -1.801 5.803 2.718 1.00 0.00 H HETATM 113 H28 UNL 1 -3.573 5.206 -0.265 1.00 0.00 H HETATM 114 H29 UNL 1 -1.899 5.588 -0.801 1.00 0.00 H HETATM 115 H30 UNL 1 -3.899 -0.337 -0.195 1.00 0.00 H HETATM 116 H31 UNL 1 -2.035 -4.340 -0.919 1.00 0.00 H HETATM 117 H32 UNL 1 -0.600 -6.114 -1.443 1.00 0.00 H HETATM 118 H33 UNL 1 -2.508 -8.098 -3.825 1.00 0.00 H HETATM 119 H34 UNL 1 -5.445 -7.217 -4.483 1.00 0.00 H HETATM 120 H35 UNL 1 -5.994 -4.113 -2.458 1.00 0.00 H HETATM 121 H36 UNL 1 -3.730 0.107 1.912 1.00 0.00 H HETATM 122 H37 UNL 1 -2.630 -3.543 1.304 1.00 0.00 H HETATM 123 H38 UNL 1 -4.129 -5.341 2.132 1.00 0.00 H HETATM 124 H39 UNL 1 -6.150 -5.989 3.385 1.00 0.00 H HETATM 125 H40 UNL 1 -7.065 -1.437 4.366 1.00 0.00 H HETATM 126 H41 UNL 1 -5.228 -0.694 3.210 1.00 0.00 H HETATM 127 H42 UNL 1 6.764 1.974 0.728 1.00 0.00 H HETATM 128 H43 UNL 1 9.756 3.245 1.938 1.00 0.00 H HETATM 129 H44 UNL 1 9.438 4.548 3.640 1.00 0.00 H HETATM 130 H45 UNL 1 6.698 5.562 5.299 1.00 0.00 H HETATM 131 H46 UNL 1 4.093 3.744 3.494 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 77 CONECT 3 4 CONECT 4 5 23 86 CONECT 5 6 14 87 CONECT 6 7 7 13 CONECT 7 8 88 CONECT 8 9 9 89 CONECT 9 10 11 CONECT 10 90 CONECT 11 12 13 13 CONECT 12 91 CONECT 13 92 CONECT 14 15 CONECT 15 16 16 22 CONECT 16 17 93 CONECT 17 18 19 19 CONECT 18 94 CONECT 19 20 95 CONECT 20 21 22 22 CONECT 21 96 CONECT 22 23 CONECT 23 24 97 CONECT 24 25 25 30 CONECT 25 26 27 CONECT 26 98 CONECT 27 28 28 99 CONECT 28 29 76 CONECT 29 30 30 32 CONECT 30 31 CONECT 31 100 CONECT 32 33 54 101 CONECT 33 34 34 40 CONECT 34 35 36 CONECT 35 102 CONECT 36 37 37 103 CONECT 37 38 39 CONECT 38 104 CONECT 39 40 40 53 CONECT 40 41 CONECT 41 42 CONECT 42 43 51 105 CONECT 43 44 44 50 CONECT 44 45 106 CONECT 45 46 46 107 CONECT 46 47 48 CONECT 47 108 CONECT 48 49 50 50 CONECT 49 109 CONECT 50 110 CONECT 51 52 53 111 CONECT 52 112 CONECT 53 113 114 CONECT 54 55 67 115 CONECT 55 56 CONECT 56 57 57 58 CONECT 58 59 59 66 CONECT 59 60 116 CONECT 60 61 62 62 CONECT 61 117 CONECT 62 63 64 CONECT 63 118 CONECT 64 65 66 66 CONECT 65 119 CONECT 66 120 CONECT 67 68 76 121 CONECT 68 69 69 75 CONECT 69 70 122 CONECT 70 71 71 123 CONECT 71 72 73 CONECT 72 124 CONECT 73 74 75 75 CONECT 74 125 CONECT 75 126 CONECT 77 78 78 85 CONECT 78 79 127 CONECT 79 80 81 81 CONECT 80 128 CONECT 81 82 83 CONECT 82 129 CONECT 83 84 85 85 CONECT 84 130 CONECT 85 131 END