COMPND HMDB0302974 HETATM 1 C1 UNL 1 -11.252 1.415 3.558 1.00 0.00 C HETATM 2 C2 UNL 1 -10.533 0.536 2.567 1.00 0.00 C HETATM 3 O1 UNL 1 -9.678 1.281 1.750 1.00 0.00 O HETATM 4 C3 UNL 1 -8.847 0.445 0.999 1.00 0.00 C HETATM 5 O2 UNL 1 -7.857 -0.145 1.756 1.00 0.00 O HETATM 6 C4 UNL 1 -6.480 -0.098 1.568 1.00 0.00 C HETATM 7 C5 UNL 1 -5.638 -0.749 2.440 1.00 0.00 C HETATM 8 C6 UNL 1 -4.242 -0.738 2.297 1.00 0.00 C HETATM 9 O3 UNL 1 -3.469 -1.396 3.186 1.00 0.00 O HETATM 10 C7 UNL 1 -3.722 -0.041 1.235 1.00 0.00 C HETATM 11 C8 UNL 1 -2.378 0.028 1.001 1.00 0.00 C HETATM 12 O4 UNL 1 -1.552 -0.539 1.748 1.00 0.00 O HETATM 13 C9 UNL 1 -1.881 0.750 -0.104 1.00 0.00 C HETATM 14 O5 UNL 1 -0.495 0.753 -0.265 1.00 0.00 O HETATM 15 C10 UNL 1 0.152 -0.384 -0.833 1.00 0.00 C HETATM 16 O6 UNL 1 1.126 -0.797 0.111 1.00 0.00 O HETATM 17 C11 UNL 1 1.501 -2.073 -0.250 1.00 0.00 C HETATM 18 C12 UNL 1 2.053 -2.928 0.826 1.00 0.00 C HETATM 19 O7 UNL 1 3.193 -2.556 1.443 1.00 0.00 O HETATM 20 C13 UNL 1 3.275 -1.367 2.085 1.00 0.00 C HETATM 21 O8 UNL 1 4.304 -0.636 1.479 1.00 0.00 O HETATM 22 C14 UNL 1 5.514 -1.325 1.476 1.00 0.00 C HETATM 23 C15 UNL 1 5.829 -1.997 0.172 1.00 0.00 C HETATM 24 O9 UNL 1 5.936 -1.137 -0.903 1.00 0.00 O HETATM 25 C16 UNL 1 6.935 -0.196 -0.814 1.00 0.00 C HETATM 26 O10 UNL 1 6.468 1.106 -0.971 1.00 0.00 O HETATM 27 C17 UNL 1 7.490 2.000 -0.747 1.00 0.00 C HETATM 28 C18 UNL 1 7.016 3.434 -0.863 1.00 0.00 C HETATM 29 O11 UNL 1 8.045 4.336 -0.641 1.00 0.00 O HETATM 30 C19 UNL 1 8.671 1.855 -1.658 1.00 0.00 C HETATM 31 O12 UNL 1 9.759 2.465 -1.037 1.00 0.00 O HETATM 32 C20 UNL 1 9.040 0.422 -1.951 1.00 0.00 C HETATM 33 O13 UNL 1 9.736 0.332 -3.161 1.00 0.00 O HETATM 34 C21 UNL 1 7.831 -0.446 -2.043 1.00 0.00 C HETATM 35 O14 UNL 1 8.184 -1.780 -2.126 1.00 0.00 O HETATM 36 C22 UNL 1 5.632 -2.327 2.609 1.00 0.00 C HETATM 37 O15 UNL 1 7.000 -2.520 2.841 1.00 0.00 O HETATM 38 C23 UNL 1 5.038 -1.715 3.833 1.00 0.00 C HETATM 39 O16 UNL 1 5.274 -2.430 4.998 1.00 0.00 O HETATM 40 C24 UNL 1 3.576 -1.483 3.570 1.00 0.00 C HETATM 41 O17 UNL 1 3.176 -0.259 4.147 1.00 0.00 O HETATM 42 C25 UNL 1 2.450 -1.900 -1.425 1.00 0.00 C HETATM 43 O18 UNL 1 3.031 -3.081 -1.818 1.00 0.00 O HETATM 44 C26 UNL 1 1.639 -1.352 -2.565 1.00 0.00 C HETATM 45 O19 UNL 1 2.494 -0.883 -3.560 1.00 0.00 O HETATM 46 C27 UNL 1 0.727 -0.195 -2.187 1.00 0.00 C HETATM 47 O20 UNL 1 -0.357 -0.294 -3.109 1.00 0.00 O HETATM 48 C28 UNL 1 -2.733 1.382 -0.931 1.00 0.00 C HETATM 49 C29 UNL 1 -2.325 2.169 -2.092 1.00 0.00 C HETATM 50 C30 UNL 1 -1.080 2.632 -2.358 1.00 0.00 C HETATM 51 C31 UNL 1 -0.802 3.356 -3.523 1.00 0.00 C HETATM 52 C32 UNL 1 -1.780 3.631 -4.451 1.00 0.00 C HETATM 53 O21 UNL 1 -1.502 4.350 -5.607 1.00 0.00 O HETATM 54 C33 UNL 1 -3.040 3.160 -4.176 1.00 0.00 C HETATM 55 C34 UNL 1 -3.315 2.455 -3.044 1.00 0.00 C HETATM 56 O22 UNL 1 -4.053 1.299 -0.686 1.00 0.00 O HETATM 57 C35 UNL 1 -4.540 0.631 0.331 1.00 0.00 C HETATM 58 C36 UNL 1 -5.915 0.578 0.532 1.00 0.00 C HETATM 59 C37 UNL 1 -9.709 -0.585 0.268 1.00 0.00 C HETATM 60 O23 UNL 1 -9.301 -0.714 -1.061 1.00 0.00 O HETATM 61 C38 UNL 1 -11.128 -0.067 0.263 1.00 0.00 C HETATM 62 O24 UNL 1 -11.195 1.267 -0.125 1.00 0.00 O HETATM 63 C39 UNL 1 -11.597 -0.131 1.715 1.00 0.00 C HETATM 64 O25 UNL 1 -11.677 -1.468 2.057 1.00 0.00 O HETATM 65 H1 UNL 1 -12.269 1.697 3.179 1.00 0.00 H HETATM 66 H2 UNL 1 -11.444 0.920 4.534 1.00 0.00 H HETATM 67 H3 UNL 1 -10.646 2.334 3.770 1.00 0.00 H HETATM 68 H4 UNL 1 -9.988 -0.252 3.117 1.00 0.00 H HETATM 69 H5 UNL 1 -8.427 1.084 0.201 1.00 0.00 H HETATM 70 H6 UNL 1 -6.041 -1.304 3.284 1.00 0.00 H HETATM 71 H7 UNL 1 -2.540 -1.568 3.353 1.00 0.00 H HETATM 72 H8 UNL 1 -0.603 -1.227 -0.938 1.00 0.00 H HETATM 73 H9 UNL 1 0.602 -2.576 -0.675 1.00 0.00 H HETATM 74 H10 UNL 1 2.269 -3.937 0.345 1.00 0.00 H HETATM 75 H11 UNL 1 1.209 -3.170 1.518 1.00 0.00 H HETATM 76 H12 UNL 1 2.359 -0.751 2.027 1.00 0.00 H HETATM 77 H13 UNL 1 6.297 -0.563 1.669 1.00 0.00 H HETATM 78 H14 UNL 1 6.826 -2.498 0.309 1.00 0.00 H HETATM 79 H15 UNL 1 5.117 -2.827 -0.058 1.00 0.00 H HETATM 80 H16 UNL 1 7.533 -0.239 0.104 1.00 0.00 H HETATM 81 H17 UNL 1 7.847 1.866 0.304 1.00 0.00 H HETATM 82 H18 UNL 1 6.558 3.660 -1.832 1.00 0.00 H HETATM 83 H19 UNL 1 6.260 3.586 -0.074 1.00 0.00 H HETATM 84 H20 UNL 1 8.590 4.153 0.149 1.00 0.00 H HETATM 85 H21 UNL 1 8.462 2.410 -2.594 1.00 0.00 H HETATM 86 H22 UNL 1 10.470 1.821 -0.809 1.00 0.00 H HETATM 87 H23 UNL 1 9.658 0.054 -1.100 1.00 0.00 H HETATM 88 H24 UNL 1 10.486 -0.311 -3.071 1.00 0.00 H HETATM 89 H25 UNL 1 7.181 -0.184 -2.908 1.00 0.00 H HETATM 90 H26 UNL 1 9.159 -1.944 -2.072 1.00 0.00 H HETATM 91 H27 UNL 1 5.209 -3.311 2.348 1.00 0.00 H HETATM 92 H28 UNL 1 7.201 -2.626 3.786 1.00 0.00 H HETATM 93 H29 UNL 1 5.531 -0.709 3.968 1.00 0.00 H HETATM 94 H30 UNL 1 5.926 -2.021 5.605 1.00 0.00 H HETATM 95 H31 UNL 1 2.980 -2.266 4.031 1.00 0.00 H HETATM 96 H32 UNL 1 3.129 0.459 3.455 1.00 0.00 H HETATM 97 H33 UNL 1 3.235 -1.158 -1.211 1.00 0.00 H HETATM 98 H34 UNL 1 3.291 -3.014 -2.772 1.00 0.00 H HETATM 99 H35 UNL 1 0.991 -2.176 -2.926 1.00 0.00 H HETATM 100 H36 UNL 1 2.736 -1.623 -4.179 1.00 0.00 H HETATM 101 H37 UNL 1 1.245 0.771 -2.264 1.00 0.00 H HETATM 102 H38 UNL 1 -0.879 -1.060 -2.786 1.00 0.00 H HETATM 103 H39 UNL 1 -0.286 2.453 -1.642 1.00 0.00 H HETATM 104 H40 UNL 1 0.223 3.710 -3.696 1.00 0.00 H HETATM 105 H41 UNL 1 -2.258 4.522 -6.252 1.00 0.00 H HETATM 106 H42 UNL 1 -3.830 3.374 -4.911 1.00 0.00 H HETATM 107 H43 UNL 1 -4.320 2.109 -2.881 1.00 0.00 H HETATM 108 H44 UNL 1 -6.509 1.121 -0.206 1.00 0.00 H HETATM 109 H45 UNL 1 -9.686 -1.571 0.780 1.00 0.00 H HETATM 110 H46 UNL 1 -8.902 -1.609 -1.236 1.00 0.00 H HETATM 111 H47 UNL 1 -11.783 -0.660 -0.402 1.00 0.00 H HETATM 112 H48 UNL 1 -11.864 1.416 -0.841 1.00 0.00 H HETATM 113 H49 UNL 1 -12.577 0.329 1.840 1.00 0.00 H HETATM 114 H50 UNL 1 -11.748 -2.030 1.245 1.00 0.00 H CONECT 1 2 65 66 67 CONECT 2 3 63 68 CONECT 3 4 CONECT 4 5 59 69 CONECT 5 6 CONECT 6 7 7 58 CONECT 7 8 70 CONECT 8 9 10 10 CONECT 9 71 CONECT 10 11 57 CONECT 11 12 12 13 CONECT 13 14 48 48 CONECT 14 15 CONECT 15 16 46 72 CONECT 16 17 CONECT 17 18 42 73 CONECT 18 19 74 75 CONECT 19 20 CONECT 20 21 40 76 CONECT 21 22 CONECT 22 23 36 77 CONECT 23 24 78 79 CONECT 24 25 CONECT 25 26 34 80 CONECT 26 27 CONECT 27 28 30 81 CONECT 28 29 82 83 CONECT 29 84 CONECT 30 31 32 85 CONECT 31 86 CONECT 32 33 34 87 CONECT 33 88 CONECT 34 35 89 CONECT 35 90 CONECT 36 37 38 91 CONECT 37 92 CONECT 38 39 40 93 CONECT 39 94 CONECT 40 41 95 CONECT 41 96 CONECT 42 43 44 97 CONECT 43 98 CONECT 44 45 46 99 CONECT 45 100 CONECT 46 47 101 CONECT 47 102 CONECT 48 49 56 CONECT 49 50 50 55 CONECT 50 51 103 CONECT 51 52 52 104 CONECT 52 53 54 CONECT 53 105 CONECT 54 55 55 106 CONECT 55 107 CONECT 56 57 CONECT 57 58 58 CONECT 58 108 CONECT 59 60 61 109 CONECT 60 110 CONECT 61 62 63 111 CONECT 62 112 CONECT 63 64 113 CONECT 64 114 END