COMPND HMDB0115029 HETATM 1 C1 UNL 1 -12.839 -0.747 0.662 1.00 0.00 C HETATM 2 C2 UNL 1 -11.846 -0.991 -0.499 1.00 0.00 C HETATM 3 C3 UNL 1 -10.545 -1.343 0.044 1.00 0.00 C HETATM 4 C4 UNL 1 -9.459 -0.640 -0.161 1.00 0.00 C HETATM 5 C5 UNL 1 -9.425 0.620 -0.985 1.00 0.00 C HETATM 6 C6 UNL 1 -8.519 0.479 -2.108 1.00 0.00 C HETATM 7 C7 UNL 1 -7.459 1.150 -2.385 1.00 0.00 C HETATM 8 C8 UNL 1 -6.899 2.244 -1.620 1.00 0.00 C HETATM 9 C9 UNL 1 -7.525 2.824 -0.469 1.00 0.00 C HETATM 10 C10 UNL 1 -7.024 2.726 0.739 1.00 0.00 C HETATM 11 C11 UNL 1 -5.731 1.978 1.031 1.00 0.00 C HETATM 12 C12 UNL 1 -6.038 0.888 1.952 1.00 0.00 C HETATM 13 C13 UNL 1 -5.502 0.668 3.084 1.00 0.00 C HETATM 14 C14 UNL 1 -4.489 1.319 3.810 1.00 0.00 C HETATM 15 C15 UNL 1 -3.579 2.400 3.432 1.00 0.00 C HETATM 16 C16 UNL 1 -2.586 2.045 2.377 1.00 0.00 C HETATM 17 C17 UNL 1 -1.720 0.851 2.802 1.00 0.00 C HETATM 18 C18 UNL 1 -0.728 0.601 1.723 1.00 0.00 C HETATM 19 O1 UNL 1 -0.631 1.401 0.769 1.00 0.00 O HETATM 20 O2 UNL 1 0.107 -0.476 1.703 1.00 0.00 O HETATM 21 C19 UNL 1 1.069 -0.853 0.811 1.00 0.00 C HETATM 22 C20 UNL 1 0.648 -1.053 -0.627 1.00 0.00 C HETATM 23 C21 UNL 1 -0.408 -2.120 -0.680 1.00 0.00 C HETATM 24 O3 UNL 1 -0.818 -2.365 -2.005 1.00 0.00 O HETATM 25 P1 UNL 1 -1.987 -3.547 -2.108 1.00 0.00 P HETATM 26 O4 UNL 1 -2.258 -4.235 -0.805 1.00 0.00 O HETATM 27 O5 UNL 1 -1.666 -4.707 -3.302 1.00 0.00 O HETATM 28 O6 UNL 1 -3.437 -2.769 -2.586 1.00 0.00 O HETATM 29 O7 UNL 1 1.751 -1.491 -1.389 1.00 0.00 O HETATM 30 C22 UNL 1 2.392 -0.875 -2.398 1.00 0.00 C HETATM 31 O8 UNL 1 1.966 0.278 -2.744 1.00 0.00 O HETATM 32 C23 UNL 1 3.542 -1.499 -3.084 1.00 0.00 C HETATM 33 C24 UNL 1 3.815 -2.862 -2.544 1.00 0.00 C HETATM 34 C25 UNL 1 4.165 -2.867 -1.107 1.00 0.00 C HETATM 35 C26 UNL 1 5.429 -2.024 -0.874 1.00 0.00 C HETATM 36 C27 UNL 1 5.775 -1.997 0.562 1.00 0.00 C HETATM 37 C28 UNL 1 6.976 -1.252 0.943 1.00 0.00 C HETATM 38 C29 UNL 1 7.128 0.188 0.769 1.00 0.00 C HETATM 39 C30 UNL 1 7.122 0.855 -0.534 1.00 0.00 C HETATM 40 C31 UNL 1 8.068 0.451 -1.568 1.00 0.00 C HETATM 41 C32 UNL 1 9.517 0.429 -1.437 1.00 0.00 C HETATM 42 C33 UNL 1 10.304 1.638 -1.123 1.00 0.00 C HETATM 43 C34 UNL 1 10.180 2.236 0.234 1.00 0.00 C HETATM 44 C35 UNL 1 10.691 1.241 1.290 1.00 0.00 C HETATM 45 C36 UNL 1 10.505 1.867 2.646 1.00 0.00 C HETATM 46 H1 UNL 1 -12.836 -1.657 1.312 1.00 0.00 H HETATM 47 H2 UNL 1 -12.490 0.142 1.224 1.00 0.00 H HETATM 48 H3 UNL 1 -13.859 -0.582 0.294 1.00 0.00 H HETATM 49 H4 UNL 1 -12.233 -1.951 -1.012 1.00 0.00 H HETATM 50 H5 UNL 1 -11.955 -0.227 -1.232 1.00 0.00 H HETATM 51 H6 UNL 1 -10.489 -2.256 0.661 1.00 0.00 H HETATM 52 H7 UNL 1 -8.528 -0.971 0.279 1.00 0.00 H HETATM 53 H8 UNL 1 -9.342 1.432 -0.294 1.00 0.00 H HETATM 54 H9 UNL 1 -10.457 0.738 -1.444 1.00 0.00 H HETATM 55 H10 UNL 1 -8.775 -0.332 -2.849 1.00 0.00 H HETATM 56 H11 UNL 1 -6.865 0.895 -3.319 1.00 0.00 H HETATM 57 H12 UNL 1 -6.901 3.135 -2.416 1.00 0.00 H HETATM 58 H13 UNL 1 -5.759 2.154 -1.556 1.00 0.00 H HETATM 59 H14 UNL 1 -8.467 3.435 -0.572 1.00 0.00 H HETATM 60 H15 UNL 1 -7.523 3.182 1.578 1.00 0.00 H HETATM 61 H16 UNL 1 -5.041 2.737 1.431 1.00 0.00 H HETATM 62 H17 UNL 1 -5.319 1.632 0.088 1.00 0.00 H HETATM 63 H18 UNL 1 -6.839 0.180 1.609 1.00 0.00 H HETATM 64 H19 UNL 1 -5.944 -0.278 3.638 1.00 0.00 H HETATM 65 H20 UNL 1 -4.923 1.598 4.896 1.00 0.00 H HETATM 66 H21 UNL 1 -3.764 0.485 4.232 1.00 0.00 H HETATM 67 H22 UNL 1 -4.048 3.417 3.302 1.00 0.00 H HETATM 68 H23 UNL 1 -2.895 2.651 4.358 1.00 0.00 H HETATM 69 H24 UNL 1 -2.954 1.911 1.362 1.00 0.00 H HETATM 70 H25 UNL 1 -1.889 2.946 2.309 1.00 0.00 H HETATM 71 H26 UNL 1 -1.284 1.061 3.779 1.00 0.00 H HETATM 72 H27 UNL 1 -2.419 -0.009 2.904 1.00 0.00 H HETATM 73 H28 UNL 1 1.617 -1.749 1.177 1.00 0.00 H HETATM 74 H29 UNL 1 1.861 -0.047 0.796 1.00 0.00 H HETATM 75 H30 UNL 1 0.342 -0.081 -1.086 1.00 0.00 H HETATM 76 H31 UNL 1 -0.034 -3.092 -0.310 1.00 0.00 H HETATM 77 H32 UNL 1 -1.351 -1.819 -0.152 1.00 0.00 H HETATM 78 H33 UNL 1 -1.127 -4.316 -4.037 1.00 0.00 H HETATM 79 H34 UNL 1 -3.228 -2.336 -3.465 1.00 0.00 H HETATM 80 H35 UNL 1 4.429 -0.827 -3.114 1.00 0.00 H HETATM 81 H36 UNL 1 3.178 -1.656 -4.161 1.00 0.00 H HETATM 82 H37 UNL 1 2.826 -3.428 -2.628 1.00 0.00 H HETATM 83 H38 UNL 1 4.570 -3.416 -3.171 1.00 0.00 H HETATM 84 H39 UNL 1 3.376 -2.526 -0.470 1.00 0.00 H HETATM 85 H40 UNL 1 4.389 -3.931 -0.745 1.00 0.00 H HETATM 86 H41 UNL 1 6.236 -2.616 -1.403 1.00 0.00 H HETATM 87 H42 UNL 1 5.357 -1.089 -1.396 1.00 0.00 H HETATM 88 H43 UNL 1 5.811 -3.078 0.900 1.00 0.00 H HETATM 89 H44 UNL 1 4.920 -1.582 1.191 1.00 0.00 H HETATM 90 H45 UNL 1 7.890 -1.823 0.544 1.00 0.00 H HETATM 91 H46 UNL 1 7.093 -1.435 2.086 1.00 0.00 H HETATM 92 H47 UNL 1 7.948 0.624 1.430 1.00 0.00 H HETATM 93 H48 UNL 1 6.204 0.651 1.327 1.00 0.00 H HETATM 94 H49 UNL 1 7.268 1.969 -0.347 1.00 0.00 H HETATM 95 H50 UNL 1 6.086 0.877 -1.023 1.00 0.00 H HETATM 96 H51 UNL 1 7.858 1.177 -2.461 1.00 0.00 H HETATM 97 H52 UNL 1 7.699 -0.535 -2.043 1.00 0.00 H HETATM 98 H53 UNL 1 9.916 0.033 -2.451 1.00 0.00 H HETATM 99 H54 UNL 1 9.872 -0.367 -0.692 1.00 0.00 H HETATM 100 H55 UNL 1 10.045 2.452 -1.867 1.00 0.00 H HETATM 101 H56 UNL 1 11.421 1.437 -1.327 1.00 0.00 H HETATM 102 H57 UNL 1 10.786 3.181 0.320 1.00 0.00 H HETATM 103 H58 UNL 1 9.155 2.470 0.491 1.00 0.00 H HETATM 104 H59 UNL 1 11.793 1.090 1.087 1.00 0.00 H HETATM 105 H60 UNL 1 10.249 0.254 1.195 1.00 0.00 H HETATM 106 H61 UNL 1 10.218 1.064 3.357 1.00 0.00 H HETATM 107 H62 UNL 1 11.437 2.346 2.988 1.00 0.00 H HETATM 108 H63 UNL 1 9.656 2.591 2.658 1.00 0.00 H CONECT 1 2 46 47 48 CONECT 2 3 49 50 CONECT 3 4 4 51 CONECT 4 5 52 CONECT 5 6 53 54 CONECT 6 7 7 55 CONECT 7 8 56 CONECT 8 9 57 58 CONECT 9 10 10 59 CONECT 10 11 60 CONECT 11 12 61 62 CONECT 12 13 13 63 CONECT 13 14 64 CONECT 14 15 65 66 CONECT 15 16 67 68 CONECT 16 17 69 70 CONECT 17 18 71 72 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 73 74 CONECT 22 23 29 75 CONECT 23 24 76 77 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 78 CONECT 28 79 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 80 81 CONECT 33 34 82 83 CONECT 34 35 84 85 CONECT 35 36 86 87 CONECT 36 37 88 89 CONECT 37 38 90 91 CONECT 38 39 92 93 CONECT 39 40 94 95 CONECT 40 41 96 97 CONECT 41 42 98 99 CONECT 42 43 100 101 CONECT 43 44 102 103 CONECT 44 45 104 105 CONECT 45 106 107 108 END