COMPND HMDB0031146 HETATM 1 C1 UNL 1 -7.962 7.060 -0.287 1.00 0.00 C HETATM 2 C2 UNL 1 -8.555 5.979 0.108 1.00 0.00 C HETATM 3 C3 UNL 1 -7.838 4.728 0.279 1.00 0.00 C HETATM 4 C4 UNL 1 -6.513 4.532 0.524 1.00 0.00 C HETATM 5 C5 UNL 1 -5.514 5.631 0.786 1.00 0.00 C HETATM 6 C6 UNL 1 -6.248 3.179 0.529 1.00 0.00 C HETATM 7 N1 UNL 1 -7.415 2.606 0.277 1.00 0.00 N HETATM 8 C7 UNL 1 -8.378 3.434 0.143 1.00 0.00 C HETATM 9 C8 UNL 1 -9.796 3.174 0.387 1.00 0.00 C HETATM 10 C9 UNL 1 -10.226 1.976 0.802 1.00 0.00 C HETATM 11 C10 UNL 1 -11.606 1.615 1.077 1.00 0.00 C HETATM 12 C11 UNL 1 -12.693 2.548 1.354 1.00 0.00 C HETATM 13 O1 UNL 1 -12.458 3.771 1.366 1.00 0.00 O HETATM 14 C12 UNL 1 -11.662 0.299 1.051 1.00 0.00 C HETATM 15 C13 UNL 1 -12.920 -0.502 1.293 1.00 0.00 C HETATM 16 C14 UNL 1 -13.261 -1.262 0.039 1.00 0.00 C HETATM 17 C15 UNL 1 -10.347 -0.230 0.757 1.00 0.00 C HETATM 18 N2 UNL 1 -9.562 0.749 0.666 1.00 0.00 N1+ HETATM 19 MG1 UNL 1 -7.639 0.622 0.341 1.00 0.00 MG2- HETATM 20 N3 UNL 1 -7.889 -1.154 -0.542 1.00 0.00 N HETATM 21 C16 UNL 1 -8.971 -1.902 -0.328 1.00 0.00 C HETATM 22 C17 UNL 1 -8.614 -3.134 -0.877 1.00 0.00 C HETATM 23 C18 UNL 1 -9.442 -4.352 -0.938 1.00 0.00 C HETATM 24 C19 UNL 1 -7.313 -3.071 -1.393 1.00 0.00 C HETATM 25 C20 UNL 1 -6.962 -1.794 -1.115 1.00 0.00 C HETATM 26 C21 UNL 1 -5.661 -1.635 -1.065 1.00 0.00 C HETATM 27 C22 UNL 1 -5.101 -0.595 -0.259 1.00 0.00 C HETATM 28 N4 UNL 1 -5.715 0.321 0.489 1.00 0.00 N1+ HETATM 29 C23 UNL 1 -4.768 1.290 0.824 1.00 0.00 C HETATM 30 C24 UNL 1 -4.951 2.571 0.825 1.00 0.00 C HETATM 31 C25 UNL 1 -3.586 0.464 1.208 1.00 0.00 C HETATM 32 C26 UNL 1 -3.892 -0.425 2.397 1.00 0.00 C HETATM 33 C27 UNL 1 -3.630 -0.327 -0.083 1.00 0.00 C HETATM 34 C28 UNL 1 -3.181 0.626 -1.172 1.00 0.00 C HETATM 35 C29 UNL 1 -1.774 1.041 -1.144 1.00 0.00 C HETATM 36 C30 UNL 1 -0.733 0.040 -1.247 1.00 0.00 C HETATM 37 O2 UNL 1 -0.323 -0.419 -2.337 1.00 0.00 O HETATM 38 O3 UNL 1 -0.146 -0.434 -0.051 1.00 0.00 O HETATM 39 C31 UNL 1 0.873 -1.351 -0.068 1.00 0.00 C HETATM 40 C32 UNL 1 2.184 -0.861 -0.437 1.00 0.00 C HETATM 41 C33 UNL 1 2.581 0.363 -0.739 1.00 0.00 C HETATM 42 C34 UNL 1 1.686 1.524 -0.742 1.00 0.00 C HETATM 43 C35 UNL 1 4.031 0.579 -1.138 1.00 0.00 C HETATM 44 C36 UNL 1 4.689 1.499 -0.162 1.00 0.00 C HETATM 45 C37 UNL 1 6.121 1.753 -0.483 1.00 0.00 C HETATM 46 C38 UNL 1 6.995 0.491 -0.527 1.00 0.00 C HETATM 47 C39 UNL 1 6.941 -0.137 0.824 1.00 0.00 C HETATM 48 C40 UNL 1 8.354 0.981 -0.917 1.00 0.00 C HETATM 49 C41 UNL 1 9.438 0.007 -1.099 1.00 0.00 C HETATM 50 C42 UNL 1 9.783 -0.861 0.066 1.00 0.00 C HETATM 51 C43 UNL 1 10.968 -1.798 -0.243 1.00 0.00 C HETATM 52 C44 UNL 1 11.134 -2.607 1.056 1.00 0.00 C HETATM 53 C45 UNL 1 12.265 -0.977 -0.320 1.00 0.00 C HETATM 54 C46 UNL 1 13.375 -1.958 -0.629 1.00 0.00 C HETATM 55 C47 UNL 1 14.733 -1.294 -0.722 1.00 0.00 C HETATM 56 C48 UNL 1 15.103 -0.619 0.586 1.00 0.00 C HETATM 57 C49 UNL 1 16.471 0.010 0.398 1.00 0.00 C HETATM 58 C50 UNL 1 15.179 -1.621 1.718 1.00 0.00 C HETATM 59 C51 UNL 1 -5.072 -2.687 -1.913 1.00 0.00 C HETATM 60 C52 UNL 1 -3.957 -3.384 -1.229 1.00 0.00 C HETATM 61 O4 UNL 1 -2.796 -3.376 -1.751 1.00 0.00 O HETATM 62 O5 UNL 1 -4.089 -4.055 -0.038 1.00 0.00 O HETATM 63 C53 UNL 1 -2.969 -4.712 0.583 1.00 0.00 C HETATM 64 C54 UNL 1 -6.184 -3.682 -2.064 1.00 0.00 C HETATM 65 O6 UNL 1 -6.204 -4.789 -2.620 1.00 0.00 O HETATM 66 C55 UNL 1 -10.083 -1.589 0.250 1.00 0.00 C HETATM 67 H1 UNL 1 -6.939 7.224 -0.537 1.00 0.00 H HETATM 68 H2 UNL 1 -8.587 7.972 -0.395 1.00 0.00 H HETATM 69 H3 UNL 1 -9.612 5.994 0.320 1.00 0.00 H HETATM 70 H4 UNL 1 -6.038 6.349 1.435 1.00 0.00 H HETATM 71 H5 UNL 1 -5.033 6.006 -0.100 1.00 0.00 H HETATM 72 H6 UNL 1 -4.733 5.174 1.484 1.00 0.00 H HETATM 73 H7 UNL 1 -10.496 3.944 0.211 1.00 0.00 H HETATM 74 H8 UNL 1 -13.666 2.208 1.545 1.00 0.00 H HETATM 75 H9 UNL 1 -12.753 -1.218 2.132 1.00 0.00 H HETATM 76 H10 UNL 1 -13.674 0.228 1.584 1.00 0.00 H HETATM 77 H11 UNL 1 -14.278 -0.949 -0.318 1.00 0.00 H HETATM 78 H12 UNL 1 -13.251 -2.357 0.230 1.00 0.00 H HETATM 79 H13 UNL 1 -12.506 -1.068 -0.764 1.00 0.00 H HETATM 80 H14 UNL 1 -9.541 -4.650 -1.998 1.00 0.00 H HETATM 81 H15 UNL 1 -10.424 -4.209 -0.446 1.00 0.00 H HETATM 82 H16 UNL 1 -8.855 -5.139 -0.418 1.00 0.00 H HETATM 83 H17 UNL 1 -4.124 3.204 1.055 1.00 0.00 H HETATM 84 H18 UNL 1 -2.692 1.056 1.331 1.00 0.00 H HETATM 85 H19 UNL 1 -2.941 -0.461 2.997 1.00 0.00 H HETATM 86 H20 UNL 1 -4.262 -1.424 2.135 1.00 0.00 H HETATM 87 H21 UNL 1 -4.653 0.068 3.048 1.00 0.00 H HETATM 88 H22 UNL 1 -3.085 -1.261 -0.029 1.00 0.00 H HETATM 89 H23 UNL 1 -3.362 0.086 -2.154 1.00 0.00 H HETATM 90 H24 UNL 1 -3.858 1.507 -1.241 1.00 0.00 H HETATM 91 H25 UNL 1 -1.558 1.797 -1.982 1.00 0.00 H HETATM 92 H26 UNL 1 -1.603 1.704 -0.230 1.00 0.00 H HETATM 93 H27 UNL 1 0.553 -2.232 -0.734 1.00 0.00 H HETATM 94 H28 UNL 1 0.878 -1.844 0.956 1.00 0.00 H HETATM 95 H29 UNL 1 3.005 -1.635 -0.476 1.00 0.00 H HETATM 96 H30 UNL 1 1.247 1.803 -1.704 1.00 0.00 H HETATM 97 H31 UNL 1 2.357 2.433 -0.521 1.00 0.00 H HETATM 98 H32 UNL 1 0.988 1.574 0.116 1.00 0.00 H HETATM 99 H33 UNL 1 3.966 1.079 -2.145 1.00 0.00 H HETATM 100 H34 UNL 1 4.525 -0.398 -1.205 1.00 0.00 H HETATM 101 H35 UNL 1 4.200 2.522 -0.268 1.00 0.00 H HETATM 102 H36 UNL 1 4.464 1.170 0.851 1.00 0.00 H HETATM 103 H37 UNL 1 6.244 2.298 -1.431 1.00 0.00 H HETATM 104 H38 UNL 1 6.561 2.413 0.323 1.00 0.00 H HETATM 105 H39 UNL 1 6.634 -0.199 -1.306 1.00 0.00 H HETATM 106 H40 UNL 1 6.119 0.364 1.415 1.00 0.00 H HETATM 107 H41 UNL 1 7.856 0.163 1.409 1.00 0.00 H HETATM 108 H42 UNL 1 6.704 -1.198 0.863 1.00 0.00 H HETATM 109 H43 UNL 1 8.286 1.586 -1.877 1.00 0.00 H HETATM 110 H44 UNL 1 8.723 1.760 -0.181 1.00 0.00 H HETATM 111 H45 UNL 1 9.343 -0.592 -2.049 1.00 0.00 H HETATM 112 H46 UNL 1 10.379 0.619 -1.311 1.00 0.00 H HETATM 113 H47 UNL 1 8.953 -1.566 0.293 1.00 0.00 H HETATM 114 H48 UNL 1 10.129 -0.270 0.937 1.00 0.00 H HETATM 115 H49 UNL 1 10.807 -2.454 -1.075 1.00 0.00 H HETATM 116 H50 UNL 1 10.096 -2.866 1.408 1.00 0.00 H HETATM 117 H51 UNL 1 11.654 -3.554 0.889 1.00 0.00 H HETATM 118 H52 UNL 1 11.566 -1.962 1.843 1.00 0.00 H HETATM 119 H53 UNL 1 12.174 -0.244 -1.136 1.00 0.00 H HETATM 120 H54 UNL 1 12.437 -0.433 0.616 1.00 0.00 H HETATM 121 H55 UNL 1 13.168 -2.388 -1.644 1.00 0.00 H HETATM 122 H56 UNL 1 13.355 -2.793 0.073 1.00 0.00 H HETATM 123 H57 UNL 1 15.474 -2.059 -0.969 1.00 0.00 H HETATM 124 H58 UNL 1 14.666 -0.491 -1.476 1.00 0.00 H HETATM 125 H59 UNL 1 14.385 0.174 0.812 1.00 0.00 H HETATM 126 H60 UNL 1 17.159 -0.665 -0.148 1.00 0.00 H HETATM 127 H61 UNL 1 16.349 0.976 -0.136 1.00 0.00 H HETATM 128 H62 UNL 1 16.902 0.176 1.406 1.00 0.00 H HETATM 129 H63 UNL 1 14.299 -1.513 2.386 1.00 0.00 H HETATM 130 H64 UNL 1 16.080 -1.412 2.369 1.00 0.00 H HETATM 131 H65 UNL 1 15.265 -2.660 1.398 1.00 0.00 H HETATM 132 H66 UNL 1 -4.743 -2.308 -2.904 1.00 0.00 H HETATM 133 H67 UNL 1 -2.829 -5.664 0.033 1.00 0.00 H HETATM 134 H68 UNL 1 -3.252 -4.976 1.614 1.00 0.00 H HETATM 135 H69 UNL 1 -2.069 -4.062 0.541 1.00 0.00 H HETATM 136 H70 UNL 1 -10.833 -2.329 0.380 1.00 0.00 H CONECT 1 2 2 67 68 CONECT 2 3 69 CONECT 3 4 8 8 CONECT 4 5 6 6 CONECT 5 70 71 72 CONECT 6 7 30 CONECT 7 8 19 CONECT 8 9 CONECT 9 10 10 73 CONECT 10 11 18 CONECT 11 12 14 14 CONECT 12 13 13 74 CONECT 14 15 17 CONECT 15 16 75 76 CONECT 16 77 78 79 CONECT 17 18 18 66 CONECT 18 19 CONECT 19 20 28 CONECT 20 21 25 CONECT 21 22 66 66 CONECT 22 23 24 24 CONECT 23 80 81 82 CONECT 24 25 64 CONECT 25 26 26 CONECT 26 27 59 CONECT 27 28 28 33 CONECT 28 29 CONECT 29 30 30 31 CONECT 30 83 CONECT 31 32 33 84 CONECT 32 85 86 87 CONECT 33 34 88 CONECT 34 35 89 90 CONECT 35 36 91 92 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 93 94 CONECT 40 41 41 95 CONECT 41 42 43 CONECT 42 96 97 98 CONECT 43 44 99 100 CONECT 44 45 101 102 CONECT 45 46 103 104 CONECT 46 47 48 105 CONECT 47 106 107 108 CONECT 48 49 109 110 CONECT 49 50 111 112 CONECT 50 51 113 114 CONECT 51 52 53 115 CONECT 52 116 117 118 CONECT 53 54 119 120 CONECT 54 55 121 122 CONECT 55 56 123 124 CONECT 56 57 58 125 CONECT 57 126 127 128 CONECT 58 129 130 131 CONECT 59 60 64 132 CONECT 60 61 61 62 CONECT 62 63 CONECT 63 133 134 135 CONECT 64 65 65 CONECT 66 136 END