COMPND HMDB0261023 HETATM 1 C1 UNL 1 13.820 3.324 -0.368 1.00 0.00 C HETATM 2 C2 UNL 1 14.195 1.986 -1.016 1.00 0.00 C HETATM 3 C3 UNL 1 13.018 1.515 -1.866 1.00 0.00 C HETATM 4 C4 UNL 1 11.810 1.352 -0.997 1.00 0.00 C HETATM 5 C5 UNL 1 10.616 0.911 -1.703 1.00 0.00 C HETATM 6 C6 UNL 1 10.401 -0.384 -2.284 1.00 0.00 C HETATM 7 C7 UNL 1 11.028 -1.510 -2.305 1.00 0.00 C HETATM 8 C8 UNL 1 12.276 -1.840 -1.669 1.00 0.00 C HETATM 9 C9 UNL 1 12.086 -3.029 -0.690 1.00 0.00 C HETATM 10 O1 UNL 1 13.381 -3.258 -0.187 1.00 0.00 O HETATM 11 C10 UNL 1 11.271 -2.635 0.475 1.00 0.00 C HETATM 12 C11 UNL 1 9.976 -2.306 0.451 1.00 0.00 C HETATM 13 C12 UNL 1 9.299 -1.932 1.684 1.00 0.00 C HETATM 14 C13 UNL 1 8.008 -1.581 1.695 1.00 0.00 C HETATM 15 C14 UNL 1 7.404 -1.222 2.960 1.00 0.00 C HETATM 16 C15 UNL 1 6.176 -0.850 3.099 1.00 0.00 C HETATM 17 C16 UNL 1 5.230 -0.740 1.979 1.00 0.00 C HETATM 18 O2 UNL 1 5.760 -0.204 0.819 1.00 0.00 O HETATM 19 C17 UNL 1 4.526 -2.043 1.773 1.00 0.00 C HETATM 20 C18 UNL 1 3.482 -1.974 0.648 1.00 0.00 C HETATM 21 C19 UNL 1 2.454 -0.944 1.019 1.00 0.00 C HETATM 22 C20 UNL 1 1.333 -0.829 0.049 1.00 0.00 C HETATM 23 O3 UNL 1 1.188 -1.472 -0.997 1.00 0.00 O HETATM 24 O4 UNL 1 0.380 0.092 0.391 1.00 0.00 O HETATM 25 C21 UNL 1 -0.781 0.423 -0.266 1.00 0.00 C HETATM 26 C22 UNL 1 -1.511 1.524 0.512 1.00 0.00 C HETATM 27 C23 UNL 1 -1.526 1.161 1.995 1.00 0.00 C HETATM 28 O5 UNL 1 -1.956 2.265 2.695 1.00 0.00 O HETATM 29 P1 UNL 1 -2.013 1.965 4.363 1.00 0.00 P HETATM 30 O6 UNL 1 -2.687 3.135 5.022 1.00 0.00 O HETATM 31 O7 UNL 1 -0.375 2.024 4.886 1.00 0.00 O HETATM 32 O8 UNL 1 -2.612 0.480 4.736 1.00 0.00 O HETATM 33 C24 UNL 1 -1.680 -0.494 5.037 1.00 0.00 C HETATM 34 C25 UNL 1 -2.250 -1.833 5.330 1.00 0.00 C HETATM 35 N1 UNL 1 -3.162 -1.826 6.456 1.00 0.00 N HETATM 36 O9 UNL 1 -2.738 1.895 0.021 1.00 0.00 O HETATM 37 C26 UNL 1 -3.055 3.163 -0.477 1.00 0.00 C HETATM 38 O10 UNL 1 -2.177 4.027 -0.514 1.00 0.00 O HETATM 39 C27 UNL 1 -4.437 3.493 -0.956 1.00 0.00 C HETATM 40 C28 UNL 1 -5.309 2.362 -0.461 1.00 0.00 C HETATM 41 C29 UNL 1 -6.768 2.510 -0.747 1.00 0.00 C HETATM 42 C30 UNL 1 -7.514 1.313 -0.164 1.00 0.00 C HETATM 43 C31 UNL 1 -7.153 0.009 -0.772 1.00 0.00 C HETATM 44 C32 UNL 1 -7.515 -0.067 -2.248 1.00 0.00 C HETATM 45 C33 UNL 1 -9.031 0.083 -2.338 1.00 0.00 C HETATM 46 C34 UNL 1 -9.726 -0.983 -1.609 1.00 0.00 C HETATM 47 C35 UNL 1 -10.583 -1.819 -2.145 1.00 0.00 C HETATM 48 C36 UNL 1 -11.010 -1.841 -3.572 1.00 0.00 C HETATM 49 C37 UNL 1 -12.521 -1.660 -3.660 1.00 0.00 C HETATM 50 C38 UNL 1 -12.944 -0.346 -3.036 1.00 0.00 C HETATM 51 C39 UNL 1 -14.458 -0.170 -3.075 1.00 0.00 C HETATM 52 C40 UNL 1 -14.754 1.166 -2.408 1.00 0.00 C HETATM 53 C41 UNL 1 -16.233 1.438 -2.350 1.00 0.00 C HETATM 54 H1 UNL 1 13.161 3.888 -1.076 1.00 0.00 H HETATM 55 H2 UNL 1 13.316 3.148 0.584 1.00 0.00 H HETATM 56 H3 UNL 1 14.749 3.888 -0.206 1.00 0.00 H HETATM 57 H4 UNL 1 14.408 1.281 -0.214 1.00 0.00 H HETATM 58 H5 UNL 1 15.041 2.163 -1.702 1.00 0.00 H HETATM 59 H6 UNL 1 13.286 0.665 -2.485 1.00 0.00 H HETATM 60 H7 UNL 1 12.774 2.348 -2.591 1.00 0.00 H HETATM 61 H8 UNL 1 12.038 0.776 -0.057 1.00 0.00 H HETATM 62 H9 UNL 1 11.626 2.397 -0.561 1.00 0.00 H HETATM 63 H10 UNL 1 10.452 1.686 -2.556 1.00 0.00 H HETATM 64 H11 UNL 1 9.672 1.166 -1.075 1.00 0.00 H HETATM 65 H12 UNL 1 9.414 -0.459 -2.903 1.00 0.00 H HETATM 66 H13 UNL 1 10.556 -2.352 -2.889 1.00 0.00 H HETATM 67 H14 UNL 1 12.990 -2.255 -2.448 1.00 0.00 H HETATM 68 H15 UNL 1 12.804 -1.101 -1.080 1.00 0.00 H HETATM 69 H16 UNL 1 11.662 -3.852 -1.240 1.00 0.00 H HETATM 70 H17 UNL 1 13.524 -2.678 0.639 1.00 0.00 H HETATM 71 H18 UNL 1 11.717 -2.588 1.480 1.00 0.00 H HETATM 72 H19 UNL 1 9.465 -2.343 -0.487 1.00 0.00 H HETATM 73 H20 UNL 1 9.837 -1.934 2.626 1.00 0.00 H HETATM 74 H21 UNL 1 7.527 -1.603 0.736 1.00 0.00 H HETATM 75 H22 UNL 1 8.032 -1.267 3.876 1.00 0.00 H HETATM 76 H23 UNL 1 5.795 -0.592 4.129 1.00 0.00 H HETATM 77 H24 UNL 1 4.434 -0.009 2.306 1.00 0.00 H HETATM 78 H25 UNL 1 6.290 0.592 1.071 1.00 0.00 H HETATM 79 H26 UNL 1 3.918 -2.214 2.704 1.00 0.00 H HETATM 80 H27 UNL 1 5.141 -2.916 1.599 1.00 0.00 H HETATM 81 H28 UNL 1 3.029 -2.956 0.542 1.00 0.00 H HETATM 82 H29 UNL 1 4.009 -1.679 -0.282 1.00 0.00 H HETATM 83 H30 UNL 1 2.868 0.093 1.125 1.00 0.00 H HETATM 84 H31 UNL 1 1.980 -1.197 2.003 1.00 0.00 H HETATM 85 H32 UNL 1 -0.573 0.769 -1.289 1.00 0.00 H HETATM 86 H33 UNL 1 -1.463 -0.439 -0.354 1.00 0.00 H HETATM 87 H34 UNL 1 -0.828 2.430 0.448 1.00 0.00 H HETATM 88 H35 UNL 1 -2.047 0.231 2.203 1.00 0.00 H HETATM 89 H36 UNL 1 -0.459 0.989 2.343 1.00 0.00 H HETATM 90 H37 UNL 1 -0.395 1.784 5.873 1.00 0.00 H HETATM 91 H38 UNL 1 -0.864 -0.532 4.282 1.00 0.00 H HETATM 92 H39 UNL 1 -1.167 -0.149 5.989 1.00 0.00 H HETATM 93 H40 UNL 1 -1.384 -2.475 5.677 1.00 0.00 H HETATM 94 H41 UNL 1 -2.657 -2.354 4.439 1.00 0.00 H HETATM 95 H42 UNL 1 -3.471 -2.788 6.721 1.00 0.00 H HETATM 96 H43 UNL 1 -4.055 -1.325 6.193 1.00 0.00 H HETATM 97 H44 UNL 1 -4.788 4.421 -0.415 1.00 0.00 H HETATM 98 H45 UNL 1 -4.472 3.656 -2.032 1.00 0.00 H HETATM 99 H46 UNL 1 -4.903 1.374 -0.760 1.00 0.00 H HETATM 100 H47 UNL 1 -5.197 2.384 0.663 1.00 0.00 H HETATM 101 H48 UNL 1 -7.200 3.411 -0.244 1.00 0.00 H HETATM 102 H49 UNL 1 -6.916 2.628 -1.824 1.00 0.00 H HETATM 103 H50 UNL 1 -8.587 1.508 -0.241 1.00 0.00 H HETATM 104 H51 UNL 1 -7.256 1.326 0.928 1.00 0.00 H HETATM 105 H52 UNL 1 -6.060 -0.221 -0.735 1.00 0.00 H HETATM 106 H53 UNL 1 -7.625 -0.788 -0.171 1.00 0.00 H HETATM 107 H54 UNL 1 -7.234 -1.040 -2.653 1.00 0.00 H HETATM 108 H55 UNL 1 -7.100 0.789 -2.790 1.00 0.00 H HETATM 109 H56 UNL 1 -9.287 1.100 -1.986 1.00 0.00 H HETATM 110 H57 UNL 1 -9.238 0.112 -3.436 1.00 0.00 H HETATM 111 H58 UNL 1 -9.528 -1.093 -0.545 1.00 0.00 H HETATM 112 H59 UNL 1 -11.024 -2.575 -1.460 1.00 0.00 H HETATM 113 H60 UNL 1 -10.818 -2.891 -3.951 1.00 0.00 H HETATM 114 H61 UNL 1 -10.454 -1.183 -4.241 1.00 0.00 H HETATM 115 H62 UNL 1 -12.783 -1.691 -4.735 1.00 0.00 H HETATM 116 H63 UNL 1 -13.078 -2.468 -3.153 1.00 0.00 H HETATM 117 H64 UNL 1 -12.649 -0.262 -1.986 1.00 0.00 H HETATM 118 H65 UNL 1 -12.553 0.458 -3.700 1.00 0.00 H HETATM 119 H66 UNL 1 -14.857 -0.959 -2.391 1.00 0.00 H HETATM 120 H67 UNL 1 -14.852 -0.213 -4.098 1.00 0.00 H HETATM 121 H68 UNL 1 -14.269 1.211 -1.405 1.00 0.00 H HETATM 122 H69 UNL 1 -14.278 2.002 -2.999 1.00 0.00 H HETATM 123 H70 UNL 1 -16.498 2.181 -3.105 1.00 0.00 H HETATM 124 H71 UNL 1 -16.532 1.816 -1.331 1.00 0.00 H HETATM 125 H72 UNL 1 -16.755 0.455 -2.510 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 57 58 CONECT 3 4 59 60 CONECT 4 5 61 62 CONECT 5 6 63 64 CONECT 6 7 7 65 CONECT 7 8 66 CONECT 8 9 67 68 CONECT 9 10 11 69 CONECT 10 70 CONECT 11 12 12 71 CONECT 12 13 72 CONECT 13 14 14 73 CONECT 14 15 74 CONECT 15 16 16 75 CONECT 16 17 76 CONECT 17 18 19 77 CONECT 18 78 CONECT 19 20 79 80 CONECT 20 21 81 82 CONECT 21 22 83 84 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 85 86 CONECT 26 27 36 87 CONECT 27 28 88 89 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 90 CONECT 32 33 CONECT 33 34 91 92 CONECT 34 35 93 94 CONECT 35 95 96 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 97 98 CONECT 40 41 99 100 CONECT 41 42 101 102 CONECT 42 43 103 104 CONECT 43 44 105 106 CONECT 44 45 107 108 CONECT 45 46 109 110 CONECT 46 47 47 111 CONECT 47 48 112 CONECT 48 49 113 114 CONECT 49 50 115 116 CONECT 50 51 117 118 CONECT 51 52 119 120 CONECT 52 53 121 122 CONECT 53 123 124 125 END