COMPND HMDB0038762 HETATM 1 C1 UNL 1 12.589 -3.254 0.875 1.00 0.00 C HETATM 2 O1 UNL 1 11.520 -3.277 -0.025 1.00 0.00 O HETATM 3 C2 UNL 1 10.263 -2.761 0.215 1.00 0.00 C HETATM 4 C3 UNL 1 9.921 -2.160 1.396 1.00 0.00 C HETATM 5 C4 UNL 1 8.615 -1.634 1.618 1.00 0.00 C HETATM 6 C5 UNL 1 8.427 -1.140 2.949 1.00 0.00 C HETATM 7 C6 UNL 1 7.745 -0.102 3.283 1.00 0.00 C HETATM 8 C7 UNL 1 7.044 0.796 2.457 1.00 0.00 C HETATM 9 O2 UNL 1 6.443 1.757 3.107 1.00 0.00 O HETATM 10 O3 UNL 1 6.863 0.886 1.117 1.00 0.00 O HETATM 11 C8 UNL 1 6.145 1.905 0.462 1.00 0.00 C HETATM 12 C9 UNL 1 4.779 1.551 -0.011 1.00 0.00 C HETATM 13 O4 UNL 1 4.044 1.079 1.109 1.00 0.00 O HETATM 14 C10 UNL 1 2.729 0.688 1.041 1.00 0.00 C HETATM 15 C11 UNL 1 2.233 0.122 2.235 1.00 0.00 C HETATM 16 C12 UNL 1 0.933 -0.303 2.310 1.00 0.00 C HETATM 17 O5 UNL 1 0.416 -0.865 3.470 1.00 0.00 O HETATM 18 C13 UNL 1 0.111 -0.179 1.228 1.00 0.00 C HETATM 19 C14 UNL 1 -1.210 -0.578 1.250 1.00 0.00 C HETATM 20 O6 UNL 1 -1.698 -1.091 2.296 1.00 0.00 O HETATM 21 C15 UNL 1 -2.047 -0.441 0.156 1.00 0.00 C HETATM 22 O7 UNL 1 -3.388 -0.857 0.257 1.00 0.00 O HETATM 23 C16 UNL 1 -4.278 0.045 0.849 1.00 0.00 C HETATM 24 O8 UNL 1 -5.145 0.605 -0.048 1.00 0.00 O HETATM 25 C17 UNL 1 -5.969 1.555 0.570 1.00 0.00 C HETATM 26 C18 UNL 1 -5.658 2.865 -0.175 1.00 0.00 C HETATM 27 O9 UNL 1 -5.959 2.707 -1.542 1.00 0.00 O HETATM 28 C19 UNL 1 -5.662 1.773 2.008 1.00 0.00 C HETATM 29 O10 UNL 1 -6.724 2.483 2.584 1.00 0.00 O HETATM 30 C20 UNL 1 -5.425 0.567 2.847 1.00 0.00 C HETATM 31 O11 UNL 1 -6.367 0.332 3.820 1.00 0.00 O HETATM 32 C21 UNL 1 -5.157 -0.623 1.945 1.00 0.00 C HETATM 33 O12 UNL 1 -6.228 -1.091 1.299 1.00 0.00 O HETATM 34 C22 UNL 1 -6.528 -2.379 1.124 1.00 0.00 C HETATM 35 O13 UNL 1 -6.535 -2.689 -0.232 1.00 0.00 O HETATM 36 C23 UNL 1 -7.496 -2.038 -0.947 1.00 0.00 C HETATM 37 C24 UNL 1 -7.669 -2.583 -2.351 1.00 0.00 C HETATM 38 O14 UNL 1 -8.671 -1.880 -3.023 1.00 0.00 O HETATM 39 C25 UNL 1 -8.783 -1.882 -0.227 1.00 0.00 C HETATM 40 O15 UNL 1 -8.910 -0.588 0.273 1.00 0.00 O HETATM 41 C26 UNL 1 -8.989 -2.811 0.944 1.00 0.00 C HETATM 42 O16 UNL 1 -10.134 -2.459 1.663 1.00 0.00 O HETATM 43 C27 UNL 1 -7.769 -2.914 1.809 1.00 0.00 C HETATM 44 O17 UNL 1 -8.001 -2.365 3.059 1.00 0.00 O HETATM 45 C28 UNL 1 -1.535 0.100 -0.970 1.00 0.00 C HETATM 46 C29 UNL 1 -2.303 0.296 -2.187 1.00 0.00 C HETATM 47 C30 UNL 1 -1.800 1.193 -3.146 1.00 0.00 C HETATM 48 C31 UNL 1 -2.437 1.398 -4.357 1.00 0.00 C HETATM 49 C32 UNL 1 -3.584 0.730 -4.668 1.00 0.00 C HETATM 50 O18 UNL 1 -4.214 0.953 -5.904 1.00 0.00 O HETATM 51 C33 UNL 1 -4.100 -0.152 -3.753 1.00 0.00 C HETATM 52 C34 UNL 1 -3.458 -0.363 -2.523 1.00 0.00 C HETATM 53 O19 UNL 1 -0.242 0.492 -0.991 1.00 0.00 O HETATM 54 C35 UNL 1 0.550 0.370 0.035 1.00 0.00 C HETATM 55 C36 UNL 1 1.889 0.798 -0.021 1.00 0.00 C HETATM 56 O20 UNL 1 4.149 2.762 -0.351 1.00 0.00 O HETATM 57 C37 UNL 1 4.726 3.362 -1.408 1.00 0.00 C HETATM 58 C38 UNL 1 4.505 2.751 -2.767 1.00 0.00 C HETATM 59 O21 UNL 1 4.998 1.470 -2.923 1.00 0.00 O HETATM 60 C39 UNL 1 6.175 3.753 -1.208 1.00 0.00 C HETATM 61 O22 UNL 1 6.724 4.009 -2.459 1.00 0.00 O HETATM 62 C40 UNL 1 6.966 2.677 -0.507 1.00 0.00 C HETATM 63 O23 UNL 1 7.623 1.921 -1.456 1.00 0.00 O HETATM 64 C41 UNL 1 7.689 -1.741 0.622 1.00 0.00 C HETATM 65 C42 UNL 1 8.025 -2.342 -0.566 1.00 0.00 C HETATM 66 C43 UNL 1 9.307 -2.852 -0.772 1.00 0.00 C HETATM 67 O24 UNL 1 9.648 -3.455 -1.964 1.00 0.00 O HETATM 68 H1 UNL 1 12.561 -2.360 1.521 1.00 0.00 H HETATM 69 H2 UNL 1 13.538 -3.299 0.285 1.00 0.00 H HETATM 70 H3 UNL 1 12.628 -4.177 1.519 1.00 0.00 H HETATM 71 H4 UNL 1 10.680 -2.096 2.170 1.00 0.00 H HETATM 72 H5 UNL 1 8.931 -1.742 3.778 1.00 0.00 H HETATM 73 H6 UNL 1 7.736 0.071 4.411 1.00 0.00 H HETATM 74 H7 UNL 1 5.914 2.652 1.319 1.00 0.00 H HETATM 75 H8 UNL 1 4.619 0.903 -0.842 1.00 0.00 H HETATM 76 H9 UNL 1 2.866 0.015 3.107 1.00 0.00 H HETATM 77 H10 UNL 1 0.996 -0.972 4.289 1.00 0.00 H HETATM 78 H11 UNL 1 -3.641 0.857 1.344 1.00 0.00 H HETATM 79 H12 UNL 1 -7.041 1.383 0.433 1.00 0.00 H HETATM 80 H13 UNL 1 -6.259 3.691 0.199 1.00 0.00 H HETATM 81 H14 UNL 1 -4.592 3.120 -0.121 1.00 0.00 H HETATM 82 H15 UNL 1 -5.993 3.634 -1.928 1.00 0.00 H HETATM 83 H16 UNL 1 -4.783 2.490 2.037 1.00 0.00 H HETATM 84 H17 UNL 1 -7.434 2.693 1.940 1.00 0.00 H HETATM 85 H18 UNL 1 -4.448 0.737 3.393 1.00 0.00 H HETATM 86 H19 UNL 1 -7.122 0.956 3.668 1.00 0.00 H HETATM 87 H20 UNL 1 -4.459 -1.288 2.429 1.00 0.00 H HETATM 88 H21 UNL 1 -5.699 -2.977 1.564 1.00 0.00 H HETATM 89 H22 UNL 1 -7.080 -0.998 -1.121 1.00 0.00 H HETATM 90 H23 UNL 1 -7.896 -3.641 -2.412 1.00 0.00 H HETATM 91 H24 UNL 1 -6.739 -2.389 -2.936 1.00 0.00 H HETATM 92 H25 UNL 1 -8.677 -0.928 -2.701 1.00 0.00 H HETATM 93 H26 UNL 1 -9.646 -1.977 -0.960 1.00 0.00 H HETATM 94 H27 UNL 1 -9.770 -0.475 0.778 1.00 0.00 H HETATM 95 H28 UNL 1 -9.222 -3.805 0.492 1.00 0.00 H HETATM 96 H29 UNL 1 -10.518 -3.168 2.198 1.00 0.00 H HETATM 97 H30 UNL 1 -7.629 -4.026 2.005 1.00 0.00 H HETATM 98 H31 UNL 1 -7.706 -2.957 3.798 1.00 0.00 H HETATM 99 H32 UNL 1 -0.898 1.722 -2.920 1.00 0.00 H HETATM 100 H33 UNL 1 -2.040 2.097 -5.087 1.00 0.00 H HETATM 101 H34 UNL 1 -4.921 1.667 -6.045 1.00 0.00 H HETATM 102 H35 UNL 1 -5.003 -0.675 -4.000 1.00 0.00 H HETATM 103 H36 UNL 1 -3.875 -1.075 -1.842 1.00 0.00 H HETATM 104 H37 UNL 1 2.265 1.226 -0.932 1.00 0.00 H HETATM 105 H38 UNL 1 4.197 4.385 -1.498 1.00 0.00 H HETATM 106 H39 UNL 1 5.032 3.373 -3.550 1.00 0.00 H HETATM 107 H40 UNL 1 3.422 2.817 -3.073 1.00 0.00 H HETATM 108 H41 UNL 1 4.601 0.963 -3.647 1.00 0.00 H HETATM 109 H42 UNL 1 6.211 4.692 -0.626 1.00 0.00 H HETATM 110 H43 UNL 1 6.697 4.971 -2.689 1.00 0.00 H HETATM 111 H44 UNL 1 7.766 3.223 0.078 1.00 0.00 H HETATM 112 H45 UNL 1 8.193 2.575 -1.970 1.00 0.00 H HETATM 113 H46 UNL 1 6.677 -1.411 0.820 1.00 0.00 H HETATM 114 H47 UNL 1 7.262 -2.413 -1.338 1.00 0.00 H HETATM 115 H48 UNL 1 10.580 -3.835 -2.138 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 CONECT 3 4 4 66 CONECT 4 5 71 CONECT 5 6 64 64 CONECT 6 7 7 72 CONECT 7 8 73 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 62 74 CONECT 12 13 56 75 CONECT 13 14 CONECT 14 15 15 55 CONECT 15 16 76 CONECT 16 17 18 18 CONECT 17 77 CONECT 18 19 54 CONECT 19 20 20 21 CONECT 21 22 45 45 CONECT 22 23 CONECT 23 24 32 78 CONECT 24 25 CONECT 25 26 28 79 CONECT 26 27 80 81 CONECT 27 82 CONECT 28 29 30 83 CONECT 29 84 CONECT 30 31 32 85 CONECT 31 86 CONECT 32 33 87 CONECT 33 34 CONECT 34 35 43 88 CONECT 35 36 CONECT 36 37 39 89 CONECT 37 38 90 91 CONECT 38 92 CONECT 39 40 41 93 CONECT 40 94 CONECT 41 42 43 95 CONECT 42 96 CONECT 43 44 97 CONECT 44 98 CONECT 45 46 53 CONECT 46 47 47 52 CONECT 47 48 99 CONECT 48 49 49 100 CONECT 49 50 51 CONECT 50 101 CONECT 51 52 52 102 CONECT 52 103 CONECT 53 54 CONECT 54 55 55 CONECT 55 104 CONECT 56 57 CONECT 57 58 60 105 CONECT 58 59 106 107 CONECT 59 108 CONECT 60 61 62 109 CONECT 61 110 CONECT 62 63 111 CONECT 63 112 CONECT 64 65 113 CONECT 65 66 66 114 CONECT 66 67 CONECT 67 115 END