COMPND HMDB0301872 HETATM 1 O1 UNL 1 5.567 -0.279 0.763 1.00 0.00 O HETATM 2 C1 UNL 1 5.895 0.882 0.433 1.00 0.00 C HETATM 3 C2 UNL 1 7.328 1.243 0.587 1.00 0.00 C HETATM 4 C3 UNL 1 8.203 0.397 1.040 1.00 0.00 C HETATM 5 C4 UNL 1 9.604 0.706 1.207 1.00 0.00 C HETATM 6 C5 UNL 1 10.496 -0.263 1.688 1.00 0.00 C HETATM 7 C6 UNL 1 11.832 0.017 1.859 1.00 0.00 C HETATM 8 C7 UNL 1 12.335 1.266 1.560 1.00 0.00 C HETATM 9 O2 UNL 1 13.688 1.554 1.732 1.00 0.00 O HETATM 10 C8 UNL 1 11.483 2.232 1.088 1.00 0.00 C HETATM 11 O3 UNL 1 12.002 3.490 0.789 1.00 0.00 O HETATM 12 C9 UNL 1 10.131 1.934 0.919 1.00 0.00 C HETATM 13 O4 UNL 1 4.964 1.749 -0.040 1.00 0.00 O HETATM 14 C10 UNL 1 3.592 1.522 -0.227 1.00 0.00 C HETATM 15 C11 UNL 1 3.392 0.416 -1.197 1.00 0.00 C HETATM 16 O5 UNL 1 2.019 0.161 -1.442 1.00 0.00 O HETATM 17 C12 UNL 1 1.969 -1.252 -1.567 1.00 0.00 C HETATM 18 O6 UNL 1 0.685 -1.732 -1.732 1.00 0.00 O HETATM 19 C13 UNL 1 0.216 -2.465 -0.690 1.00 0.00 C HETATM 20 C14 UNL 1 -1.052 -1.840 -0.154 1.00 0.00 C HETATM 21 O7 UNL 1 -1.112 -0.487 -0.270 1.00 0.00 O HETATM 22 C15 UNL 1 -2.112 -0.044 -1.104 1.00 0.00 C HETATM 23 C16 UNL 1 -3.164 0.789 -0.444 1.00 0.00 C HETATM 24 O8 UNL 1 -4.296 -0.038 -0.170 1.00 0.00 O HETATM 25 C17 UNL 1 -5.124 0.087 0.900 1.00 0.00 C HETATM 26 C18 UNL 1 -6.341 0.693 0.832 1.00 0.00 C HETATM 27 C19 UNL 1 -6.955 1.268 -0.371 1.00 0.00 C HETATM 28 C20 UNL 1 -8.053 2.105 -0.229 1.00 0.00 C HETATM 29 C21 UNL 1 -8.708 2.611 -1.315 1.00 0.00 C HETATM 30 C22 UNL 1 -8.321 2.324 -2.598 1.00 0.00 C HETATM 31 O9 UNL 1 -9.007 2.855 -3.683 1.00 0.00 O HETATM 32 C23 UNL 1 -7.234 1.496 -2.739 1.00 0.00 C HETATM 33 O10 UNL 1 -6.828 1.195 -4.036 1.00 0.00 O HETATM 34 C24 UNL 1 -6.540 0.959 -1.643 1.00 0.00 C HETATM 35 O11 UNL 1 -7.080 0.788 1.943 1.00 0.00 O HETATM 36 C25 UNL 1 -6.740 0.342 3.117 1.00 0.00 C HETATM 37 C26 UNL 1 -7.557 0.475 4.224 1.00 0.00 C HETATM 38 C27 UNL 1 -7.171 -0.003 5.435 1.00 0.00 C HETATM 39 O12 UNL 1 -8.033 0.157 6.518 1.00 0.00 O HETATM 40 C28 UNL 1 -5.963 -0.626 5.573 1.00 0.00 C HETATM 41 C29 UNL 1 -5.098 -0.792 4.505 1.00 0.00 C HETATM 42 O13 UNL 1 -3.869 -1.419 4.621 1.00 0.00 O HETATM 43 C30 UNL 1 -5.517 -0.292 3.270 1.00 0.00 C HETATM 44 C31 UNL 1 -4.726 -0.408 2.151 1.00 0.00 C HETATM 45 O14 UNL 1 -3.628 -0.979 2.303 1.00 0.00 O HETATM 46 O15 UNL 1 -3.590 1.843 -1.262 1.00 0.00 O HETATM 47 C32 UNL 1 -2.566 2.799 -1.381 1.00 0.00 C HETATM 48 C33 UNL 1 -3.029 3.826 -2.382 1.00 0.00 C HETATM 49 O16 UNL 1 -3.270 3.270 -3.629 1.00 0.00 O HETATM 50 C34 UNL 1 -1.316 2.131 -1.929 1.00 0.00 C HETATM 51 O17 UNL 1 -0.317 2.262 -0.969 1.00 0.00 O HETATM 52 C35 UNL 1 -1.599 0.701 -2.311 1.00 0.00 C HETATM 53 O18 UNL 1 -2.694 0.749 -3.208 1.00 0.00 O HETATM 54 O19 UNL 1 -1.181 -2.324 1.150 1.00 0.00 O HETATM 55 C36 UNL 1 -1.464 -3.669 1.135 1.00 0.00 C HETATM 56 C37 UNL 1 -1.294 -4.142 2.588 1.00 0.00 C HETATM 57 O20 UNL 1 0.017 -3.904 3.013 1.00 0.00 O HETATM 58 C38 UNL 1 -0.533 -4.516 0.318 1.00 0.00 C HETATM 59 O21 UNL 1 -1.140 -5.742 0.051 1.00 0.00 O HETATM 60 C39 UNL 1 -0.222 -3.890 -1.044 1.00 0.00 C HETATM 61 O22 UNL 1 0.722 -4.619 -1.698 1.00 0.00 O HETATM 62 C40 UNL 1 2.826 -1.634 -2.726 1.00 0.00 C HETATM 63 O23 UNL 1 3.812 -2.566 -2.381 1.00 0.00 O HETATM 64 C41 UNL 1 3.446 -0.459 -3.451 1.00 0.00 C HETATM 65 O24 UNL 1 2.523 0.125 -4.325 1.00 0.00 O HETATM 66 C42 UNL 1 4.037 0.577 -2.529 1.00 0.00 C HETATM 67 O25 UNL 1 5.416 0.337 -2.348 1.00 0.00 O HETATM 68 H1 UNL 1 7.619 2.239 0.307 1.00 0.00 H HETATM 69 H2 UNL 1 7.818 -0.602 1.302 1.00 0.00 H HETATM 70 H3 UNL 1 10.137 -1.258 1.935 1.00 0.00 H HETATM 71 H4 UNL 1 12.511 -0.747 2.234 1.00 0.00 H HETATM 72 H5 UNL 1 14.048 2.451 1.517 1.00 0.00 H HETATM 73 H6 UNL 1 11.387 4.213 0.438 1.00 0.00 H HETATM 74 H7 UNL 1 9.502 2.729 0.543 1.00 0.00 H HETATM 75 H8 UNL 1 3.084 2.465 -0.503 1.00 0.00 H HETATM 76 H9 UNL 1 3.215 1.145 0.766 1.00 0.00 H HETATM 77 H10 UNL 1 3.857 -0.505 -0.735 1.00 0.00 H HETATM 78 H11 UNL 1 2.449 -1.590 -0.632 1.00 0.00 H HETATM 79 H12 UNL 1 0.954 -2.522 0.165 1.00 0.00 H HETATM 80 H13 UNL 1 -1.887 -2.252 -0.802 1.00 0.00 H HETATM 81 H14 UNL 1 -2.643 -0.979 -1.478 1.00 0.00 H HETATM 82 H15 UNL 1 -2.761 1.219 0.506 1.00 0.00 H HETATM 83 H16 UNL 1 -8.397 2.360 0.766 1.00 0.00 H HETATM 84 H17 UNL 1 -9.560 3.258 -1.145 1.00 0.00 H HETATM 85 H18 UNL 1 -8.765 2.675 -4.636 1.00 0.00 H HETATM 86 H19 UNL 1 -6.057 0.608 -4.265 1.00 0.00 H HETATM 87 H20 UNL 1 -5.712 0.303 -1.832 1.00 0.00 H HETATM 88 H21 UNL 1 -8.504 0.963 4.110 1.00 0.00 H HETATM 89 H22 UNL 1 -8.733 -0.531 6.758 1.00 0.00 H HETATM 90 H23 UNL 1 -5.689 -0.995 6.554 1.00 0.00 H HETATM 91 H24 UNL 1 -3.594 -1.772 5.535 1.00 0.00 H HETATM 92 H25 UNL 1 -2.358 3.311 -0.428 1.00 0.00 H HETATM 93 H26 UNL 1 -2.300 4.638 -2.512 1.00 0.00 H HETATM 94 H27 UNL 1 -3.986 4.264 -2.000 1.00 0.00 H HETATM 95 H28 UNL 1 -3.337 3.970 -4.325 1.00 0.00 H HETATM 96 H29 UNL 1 -0.982 2.735 -2.800 1.00 0.00 H HETATM 97 H30 UNL 1 0.533 2.463 -1.395 1.00 0.00 H HETATM 98 H31 UNL 1 -0.800 0.223 -2.861 1.00 0.00 H HETATM 99 H32 UNL 1 -2.701 -0.072 -3.766 1.00 0.00 H HETATM 100 H33 UNL 1 -2.528 -3.890 0.893 1.00 0.00 H HETATM 101 H34 UNL 1 -2.052 -3.712 3.253 1.00 0.00 H HETATM 102 H35 UNL 1 -1.425 -5.241 2.573 1.00 0.00 H HETATM 103 H36 UNL 1 0.260 -4.576 3.680 1.00 0.00 H HETATM 104 H37 UNL 1 0.401 -4.655 0.923 1.00 0.00 H HETATM 105 H38 UNL 1 -0.425 -6.354 -0.255 1.00 0.00 H HETATM 106 H39 UNL 1 -1.179 -3.825 -1.582 1.00 0.00 H HETATM 107 H40 UNL 1 1.172 -4.117 -2.422 1.00 0.00 H HETATM 108 H41 UNL 1 2.211 -2.158 -3.519 1.00 0.00 H HETATM 109 H42 UNL 1 4.436 -2.578 -3.176 1.00 0.00 H HETATM 110 H43 UNL 1 4.279 -0.878 -4.052 1.00 0.00 H HETATM 111 H44 UNL 1 2.921 0.897 -4.789 1.00 0.00 H HETATM 112 H45 UNL 1 3.871 1.603 -2.915 1.00 0.00 H HETATM 113 H46 UNL 1 5.951 1.131 -2.552 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 13 CONECT 3 4 4 68 CONECT 4 5 69 CONECT 5 6 6 12 CONECT 6 7 70 CONECT 7 8 8 71 CONECT 8 9 10 CONECT 9 72 CONECT 10 11 12 12 CONECT 11 73 CONECT 12 74 CONECT 13 14 CONECT 14 15 75 76 CONECT 15 16 66 77 CONECT 16 17 CONECT 17 18 62 78 CONECT 18 19 CONECT 19 20 60 79 CONECT 20 21 54 80 CONECT 21 22 CONECT 22 23 52 81 CONECT 23 24 46 82 CONECT 24 25 CONECT 25 26 26 44 CONECT 26 27 35 CONECT 27 28 28 34 CONECT 28 29 83 CONECT 29 30 30 84 CONECT 30 31 32 CONECT 31 85 CONECT 32 33 34 34 CONECT 33 86 CONECT 34 87 CONECT 35 36 CONECT 36 37 37 43 CONECT 37 38 88 CONECT 38 39 40 40 CONECT 39 89 CONECT 40 41 90 CONECT 41 42 43 43 CONECT 42 91 CONECT 43 44 CONECT 44 45 45 CONECT 46 47 CONECT 47 48 50 92 CONECT 48 49 93 94 CONECT 49 95 CONECT 50 51 52 96 CONECT 51 97 CONECT 52 53 98 CONECT 53 99 CONECT 54 55 CONECT 55 56 58 100 CONECT 56 57 101 102 CONECT 57 103 CONECT 58 59 60 104 CONECT 59 105 CONECT 60 61 106 CONECT 61 107 CONECT 62 63 64 108 CONECT 63 109 CONECT 64 65 66 110 CONECT 65 111 CONECT 66 67 112 CONECT 67 113 END