COMPND HMDB0251738 HETATM 1 C1 UNL 1 16.761 0.759 -0.408 1.00 0.00 C HETATM 2 O1 UNL 1 15.612 1.573 -0.394 1.00 0.00 O HETATM 3 C2 UNL 1 14.376 1.091 0.064 1.00 0.00 C HETATM 4 O2 UNL 1 14.323 -0.098 0.463 1.00 0.00 O HETATM 5 N1 UNL 1 13.232 1.911 0.079 1.00 0.00 N HETATM 6 C3 UNL 1 11.959 1.274 0.600 1.00 0.00 C HETATM 7 C4 UNL 1 11.039 1.352 -0.507 1.00 0.00 C HETATM 8 O3 UNL 1 11.722 1.313 -1.677 1.00 0.00 O HETATM 9 N2 UNL 1 9.680 1.456 -0.751 1.00 0.00 N HETATM 10 C5 UNL 1 9.169 1.493 -2.172 1.00 0.00 C HETATM 11 C6 UNL 1 8.079 2.533 -2.163 1.00 0.00 C HETATM 12 C7 UNL 1 7.825 2.823 -0.695 1.00 0.00 C HETATM 13 C8 UNL 1 8.472 1.570 -0.003 1.00 0.00 C HETATM 14 C9 UNL 1 7.480 0.468 -0.335 1.00 0.00 C HETATM 15 N3 UNL 1 7.751 -0.770 -0.775 1.00 0.00 N HETATM 16 C10 UNL 1 6.572 -1.445 -0.915 1.00 0.00 C HETATM 17 C11 UNL 1 5.547 -0.617 -0.556 1.00 0.00 C HETATM 18 C12 UNL 1 4.112 -0.886 -0.508 1.00 0.00 C HETATM 19 C13 UNL 1 3.251 0.073 0.018 1.00 0.00 C HETATM 20 C14 UNL 1 1.890 -0.142 0.073 1.00 0.00 C HETATM 21 C15 UNL 1 1.348 -1.321 -0.396 1.00 0.00 C HETATM 22 C16 UNL 1 2.175 -2.283 -0.922 1.00 0.00 C HETATM 23 C17 UNL 1 3.554 -2.050 -0.969 1.00 0.00 C HETATM 24 O4 UNL 1 1.592 -3.436 -1.383 1.00 0.00 O HETATM 25 C18 UNL 1 0.262 -3.802 -1.241 1.00 0.00 C HETATM 26 C19 UNL 1 0.264 -4.999 -0.325 1.00 0.00 C HETATM 27 C20 UNL 1 1.068 -6.085 -0.618 1.00 0.00 C HETATM 28 C21 UNL 1 1.114 -7.190 0.198 1.00 0.00 C HETATM 29 C22 UNL 1 0.341 -7.228 1.341 1.00 0.00 C HETATM 30 C23 UNL 1 -0.467 -6.172 1.662 1.00 0.00 C HETATM 31 C24 UNL 1 -0.486 -5.079 0.821 1.00 0.00 C HETATM 32 N4 UNL 1 -0.584 -2.734 -0.753 1.00 0.00 N HETATM 33 C25 UNL 1 -0.089 -1.568 -0.316 1.00 0.00 C HETATM 34 C26 UNL 1 -1.067 -0.714 0.125 1.00 0.00 C HETATM 35 C27 UNL 1 -2.267 -1.404 -0.054 1.00 0.00 C HETATM 36 C28 UNL 1 -3.577 -1.034 0.204 1.00 0.00 C HETATM 37 C29 UNL 1 -4.618 -1.894 -0.075 1.00 0.00 C HETATM 38 C30 UNL 1 -6.003 -1.507 0.207 1.00 0.00 C HETATM 39 C31 UNL 1 -7.189 -2.147 -0.044 1.00 0.00 C HETATM 40 N5 UNL 1 -8.193 -1.360 0.401 1.00 0.00 N HETATM 41 C32 UNL 1 -7.670 -0.248 0.923 1.00 0.00 C HETATM 42 C33 UNL 1 -8.464 0.853 1.516 1.00 0.00 C HETATM 43 C34 UNL 1 -7.639 2.127 1.579 1.00 0.00 C HETATM 44 C35 UNL 1 -7.708 2.612 0.143 1.00 0.00 C HETATM 45 C36 UNL 1 -8.907 1.910 -0.484 1.00 0.00 C HETATM 46 N6 UNL 1 -9.535 1.277 0.642 1.00 0.00 N HETATM 47 C37 UNL 1 -10.915 1.117 0.860 1.00 0.00 C HETATM 48 O5 UNL 1 -11.363 0.538 1.914 1.00 0.00 O HETATM 49 C38 UNL 1 -11.958 1.592 -0.077 1.00 0.00 C HETATM 50 N7 UNL 1 -13.162 1.945 0.698 1.00 0.00 N HETATM 51 C39 UNL 1 -13.647 3.259 0.771 1.00 0.00 C HETATM 52 O6 UNL 1 -13.106 4.236 0.190 1.00 0.00 O HETATM 53 O7 UNL 1 -14.783 3.548 1.515 1.00 0.00 O HETATM 54 C40 UNL 1 -15.324 4.841 1.641 1.00 0.00 C HETATM 55 C41 UNL 1 -12.324 0.536 -1.091 1.00 0.00 C HETATM 56 C42 UNL 1 -11.164 0.118 -1.921 1.00 0.00 C HETATM 57 C43 UNL 1 -13.404 1.063 -2.010 1.00 0.00 C HETATM 58 N8 UNL 1 -6.327 -0.339 0.803 1.00 0.00 N HETATM 59 C44 UNL 1 -4.287 -3.121 -0.614 1.00 0.00 C HETATM 60 C45 UNL 1 -2.982 -3.485 -0.868 1.00 0.00 C HETATM 61 C46 UNL 1 -1.929 -2.619 -0.587 1.00 0.00 C HETATM 62 N9 UNL 1 6.152 0.546 -0.208 1.00 0.00 N HETATM 63 C47 UNL 1 11.700 1.908 1.905 1.00 0.00 C HETATM 64 C48 UNL 1 10.548 1.337 2.637 1.00 0.00 C HETATM 65 C49 UNL 1 12.970 1.839 2.749 1.00 0.00 C HETATM 66 H1 UNL 1 16.745 0.087 -1.284 1.00 0.00 H HETATM 67 H2 UNL 1 17.657 1.424 -0.548 1.00 0.00 H HETATM 68 H3 UNL 1 16.866 0.146 0.516 1.00 0.00 H HETATM 69 H4 UNL 1 13.220 2.888 -0.237 1.00 0.00 H HETATM 70 H5 UNL 1 12.204 0.190 0.776 1.00 0.00 H HETATM 71 H6 UNL 1 8.818 0.506 -2.469 1.00 0.00 H HETATM 72 H7 UNL 1 9.986 1.809 -2.807 1.00 0.00 H HETATM 73 H8 UNL 1 8.382 3.456 -2.665 1.00 0.00 H HETATM 74 H9 UNL 1 7.187 2.149 -2.687 1.00 0.00 H HETATM 75 H10 UNL 1 6.759 2.873 -0.512 1.00 0.00 H HETATM 76 H11 UNL 1 8.327 3.734 -0.366 1.00 0.00 H HETATM 77 H12 UNL 1 8.447 1.695 1.037 1.00 0.00 H HETATM 78 H13 UNL 1 6.440 -2.470 -1.252 1.00 0.00 H HETATM 79 H14 UNL 1 3.686 0.996 0.385 1.00 0.00 H HETATM 80 H15 UNL 1 1.233 0.612 0.484 1.00 0.00 H HETATM 81 H16 UNL 1 4.199 -2.795 -1.373 1.00 0.00 H HETATM 82 H17 UNL 1 -0.156 -4.092 -2.233 1.00 0.00 H HETATM 83 H18 UNL 1 1.680 -6.078 -1.503 1.00 0.00 H HETATM 84 H19 UNL 1 1.723 -8.061 0.016 1.00 0.00 H HETATM 85 H20 UNL 1 0.351 -8.090 2.011 1.00 0.00 H HETATM 86 H21 UNL 1 -1.063 -6.230 2.562 1.00 0.00 H HETATM 87 H22 UNL 1 -1.126 -4.270 1.116 1.00 0.00 H HETATM 88 H23 UNL 1 -1.030 0.279 0.534 1.00 0.00 H HETATM 89 H24 UNL 1 -3.784 -0.064 0.628 1.00 0.00 H HETATM 90 H25 UNL 1 -7.262 -3.104 -0.513 1.00 0.00 H HETATM 91 H26 UNL 1 -8.848 0.578 2.528 1.00 0.00 H HETATM 92 H27 UNL 1 -8.252 2.818 2.235 1.00 0.00 H HETATM 93 H28 UNL 1 -6.630 1.995 1.961 1.00 0.00 H HETATM 94 H29 UNL 1 -7.829 3.718 0.118 1.00 0.00 H HETATM 95 H30 UNL 1 -6.817 2.358 -0.432 1.00 0.00 H HETATM 96 H31 UNL 1 -9.574 2.626 -1.010 1.00 0.00 H HETATM 97 H32 UNL 1 -8.557 1.143 -1.194 1.00 0.00 H HETATM 98 H33 UNL 1 -11.578 2.481 -0.597 1.00 0.00 H HETATM 99 H34 UNL 1 -13.639 1.181 1.187 1.00 0.00 H HETATM 100 H35 UNL 1 -15.113 5.395 0.713 1.00 0.00 H HETATM 101 H36 UNL 1 -14.824 5.408 2.467 1.00 0.00 H HETATM 102 H37 UNL 1 -16.413 4.795 1.771 1.00 0.00 H HETATM 103 H38 UNL 1 -12.786 -0.339 -0.558 1.00 0.00 H HETATM 104 H39 UNL 1 -10.411 -0.385 -1.280 1.00 0.00 H HETATM 105 H40 UNL 1 -11.446 -0.665 -2.672 1.00 0.00 H HETATM 106 H41 UNL 1 -10.708 0.944 -2.471 1.00 0.00 H HETATM 107 H42 UNL 1 -14.076 0.238 -2.324 1.00 0.00 H HETATM 108 H43 UNL 1 -14.055 1.825 -1.514 1.00 0.00 H HETATM 109 H44 UNL 1 -13.007 1.529 -2.933 1.00 0.00 H HETATM 110 H45 UNL 1 -5.690 0.416 1.141 1.00 0.00 H HETATM 111 H46 UNL 1 -5.101 -3.810 -0.840 1.00 0.00 H HETATM 112 H47 UNL 1 -2.710 -4.449 -1.292 1.00 0.00 H HETATM 113 H48 UNL 1 5.618 1.371 0.115 1.00 0.00 H HETATM 114 H49 UNL 1 11.566 3.016 1.702 1.00 0.00 H HETATM 115 H50 UNL 1 10.065 0.470 2.144 1.00 0.00 H HETATM 116 H51 UNL 1 9.776 2.093 2.879 1.00 0.00 H HETATM 117 H52 UNL 1 10.948 0.929 3.612 1.00 0.00 H HETATM 118 H53 UNL 1 12.811 2.504 3.643 1.00 0.00 H HETATM 119 H54 UNL 1 13.221 0.806 3.039 1.00 0.00 H HETATM 120 H55 UNL 1 13.763 2.316 2.140 1.00 0.00 H CONECT 1 2 66 67 68 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 69 CONECT 6 7 63 70 CONECT 7 8 8 9 CONECT 9 10 13 CONECT 10 11 71 72 CONECT 11 12 73 74 CONECT 12 13 75 76 CONECT 13 14 77 CONECT 14 15 15 62 CONECT 15 16 CONECT 16 17 17 78 CONECT 17 18 62 CONECT 18 19 19 23 CONECT 19 20 79 CONECT 20 21 21 80 CONECT 21 22 33 CONECT 22 23 23 24 CONECT 23 81 CONECT 24 25 CONECT 25 26 32 82 CONECT 26 27 27 31 CONECT 27 28 83 CONECT 28 29 29 84 CONECT 29 30 85 CONECT 30 31 31 86 CONECT 31 87 CONECT 32 33 61 CONECT 33 34 34 CONECT 34 35 88 CONECT 35 36 36 61 CONECT 36 37 89 CONECT 37 38 59 59 CONECT 38 39 39 58 CONECT 39 40 90 CONECT 40 41 41 CONECT 41 42 58 CONECT 42 43 46 91 CONECT 43 44 92 93 CONECT 44 45 94 95 CONECT 45 46 96 97 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 55 98 CONECT 50 51 99 CONECT 51 52 52 53 CONECT 53 54 CONECT 54 100 101 102 CONECT 55 56 57 103 CONECT 56 104 105 106 CONECT 57 107 108 109 CONECT 58 110 CONECT 59 60 111 CONECT 60 61 61 112 CONECT 62 113 CONECT 63 64 65 114 CONECT 64 115 116 117 CONECT 65 118 119 120 END