COMPND HMDB0015221 HETATM 1 C1 UNL 1 -3.283 0.432 4.372 1.00 0.00 C HETATM 2 O1 UNL 1 -2.654 -0.227 3.307 1.00 0.00 O HETATM 3 C2 UNL 1 -1.538 0.318 2.642 1.00 0.00 C HETATM 4 O2 UNL 1 -1.165 1.430 3.086 1.00 0.00 O HETATM 5 C3 UNL 1 -0.889 -0.381 1.530 1.00 0.00 C HETATM 6 C4 UNL 1 -1.796 -0.642 0.351 1.00 0.00 C HETATM 7 C5 UNL 1 -2.379 0.610 -0.223 1.00 0.00 C HETATM 8 C6 UNL 1 -3.366 0.279 -1.289 1.00 0.00 C HETATM 9 C7 UNL 1 -4.786 0.531 -0.855 1.00 0.00 C HETATM 10 N1 UNL 1 -5.380 1.059 0.206 1.00 0.00 N HETATM 11 C8 UNL 1 -6.714 0.996 -0.010 1.00 0.00 C HETATM 12 C9 UNL 1 -7.757 1.403 0.771 1.00 0.00 C HETATM 13 C10 UNL 1 -9.040 1.219 0.304 1.00 0.00 C HETATM 14 C11 UNL 1 -9.291 0.631 -0.938 1.00 0.00 C HETATM 15 C12 UNL 1 -8.241 0.218 -1.732 1.00 0.00 C HETATM 16 C13 UNL 1 -6.970 0.417 -1.234 1.00 0.00 C HETATM 17 C14 UNL 1 -5.747 0.119 -1.777 1.00 0.00 C HETATM 18 C15 UNL 1 -5.225 -0.496 -3.025 1.00 0.00 C HETATM 19 C16 UNL 1 -4.155 -1.511 -2.699 1.00 0.00 C HETATM 20 N2 UNL 1 -3.253 -1.093 -1.672 1.00 0.00 N HETATM 21 C17 UNL 1 -1.875 -1.393 -1.962 1.00 0.00 C HETATM 22 C18 UNL 1 -1.090 -1.494 -0.647 1.00 0.00 C HETATM 23 C19 UNL 1 0.315 -1.098 -0.951 1.00 0.00 C HETATM 24 C20 UNL 1 1.130 -0.806 0.277 1.00 0.00 C HETATM 25 O3 UNL 1 2.417 -0.403 -0.065 1.00 0.00 O HETATM 26 C21 UNL 1 3.492 -1.144 0.458 1.00 0.00 C HETATM 27 O4 UNL 1 3.253 -2.128 1.203 1.00 0.00 O HETATM 28 C22 UNL 1 4.866 -0.807 0.163 1.00 0.00 C HETATM 29 C23 UNL 1 5.890 -1.546 0.686 1.00 0.00 C HETATM 30 C24 UNL 1 7.191 -1.208 0.392 1.00 0.00 C HETATM 31 O5 UNL 1 8.219 -1.968 0.930 1.00 0.00 O HETATM 32 C25 UNL 1 7.952 -3.067 1.762 1.00 0.00 C HETATM 33 C26 UNL 1 7.421 -0.124 -0.428 1.00 0.00 C HETATM 34 O6 UNL 1 8.722 0.211 -0.719 1.00 0.00 O HETATM 35 C27 UNL 1 9.390 1.119 0.130 1.00 0.00 C HETATM 36 C28 UNL 1 6.385 0.636 -0.966 1.00 0.00 C HETATM 37 O7 UNL 1 6.678 1.731 -1.796 1.00 0.00 O HETATM 38 C29 UNL 1 5.592 2.467 -2.315 1.00 0.00 C HETATM 39 C30 UNL 1 5.091 0.290 -0.666 1.00 0.00 C HETATM 40 C31 UNL 1 0.365 0.296 1.035 1.00 0.00 C HETATM 41 O8 UNL 1 1.142 0.853 2.019 1.00 0.00 O HETATM 42 C32 UNL 1 1.476 2.182 1.772 1.00 0.00 C HETATM 43 H1 UNL 1 -3.149 -0.198 5.285 1.00 0.00 H HETATM 44 H2 UNL 1 -4.391 0.442 4.193 1.00 0.00 H HETATM 45 H3 UNL 1 -2.882 1.418 4.598 1.00 0.00 H HETATM 46 H4 UNL 1 -0.566 -1.404 1.888 1.00 0.00 H HETATM 47 H5 UNL 1 -2.656 -1.244 0.755 1.00 0.00 H HETATM 48 H6 UNL 1 -2.904 1.150 0.593 1.00 0.00 H HETATM 49 H7 UNL 1 -1.631 1.299 -0.638 1.00 0.00 H HETATM 50 H8 UNL 1 -3.210 0.903 -2.207 1.00 0.00 H HETATM 51 H9 UNL 1 -4.871 1.446 1.046 1.00 0.00 H HETATM 52 H10 UNL 1 -7.550 1.864 1.745 1.00 0.00 H HETATM 53 H11 UNL 1 -9.851 1.546 0.932 1.00 0.00 H HETATM 54 H12 UNL 1 -10.317 0.495 -1.288 1.00 0.00 H HETATM 55 H13 UNL 1 -8.364 -0.242 -2.700 1.00 0.00 H HETATM 56 H14 UNL 1 -6.004 -0.996 -3.613 1.00 0.00 H HETATM 57 H15 UNL 1 -4.706 0.326 -3.590 1.00 0.00 H HETATM 58 H16 UNL 1 -3.616 -1.733 -3.636 1.00 0.00 H HETATM 59 H17 UNL 1 -4.676 -2.449 -2.372 1.00 0.00 H HETATM 60 H18 UNL 1 -1.437 -0.532 -2.539 1.00 0.00 H HETATM 61 H19 UNL 1 -1.763 -2.343 -2.525 1.00 0.00 H HETATM 62 H20 UNL 1 -1.128 -2.548 -0.306 1.00 0.00 H HETATM 63 H21 UNL 1 0.808 -1.959 -1.467 1.00 0.00 H HETATM 64 H22 UNL 1 0.391 -0.224 -1.627 1.00 0.00 H HETATM 65 H23 UNL 1 1.091 -1.691 0.942 1.00 0.00 H HETATM 66 H24 UNL 1 5.624 -2.381 1.320 1.00 0.00 H HETATM 67 H25 UNL 1 7.459 -2.679 2.674 1.00 0.00 H HETATM 68 H26 UNL 1 7.307 -3.830 1.282 1.00 0.00 H HETATM 69 H27 UNL 1 8.919 -3.536 2.027 1.00 0.00 H HETATM 70 H28 UNL 1 9.550 0.647 1.105 1.00 0.00 H HETATM 71 H29 UNL 1 10.360 1.396 -0.322 1.00 0.00 H HETATM 72 H30 UNL 1 8.755 2.029 0.264 1.00 0.00 H HETATM 73 H31 UNL 1 5.048 3.019 -1.513 1.00 0.00 H HETATM 74 H32 UNL 1 5.911 3.165 -3.112 1.00 0.00 H HETATM 75 H33 UNL 1 4.831 1.793 -2.795 1.00 0.00 H HETATM 76 H34 UNL 1 4.243 0.858 -1.066 1.00 0.00 H HETATM 77 H35 UNL 1 0.182 1.081 0.271 1.00 0.00 H HETATM 78 H36 UNL 1 2.097 2.545 2.617 1.00 0.00 H HETATM 79 H37 UNL 1 0.611 2.816 1.534 1.00 0.00 H HETATM 80 H38 UNL 1 2.091 2.166 0.825 1.00 0.00 H CONECT 1 2 43 44 45 CONECT 2 3 CONECT 3 4 4 5 CONECT 5 6 40 46 CONECT 6 7 22 47 CONECT 7 8 48 49 CONECT 8 9 20 50 CONECT 9 10 17 17 CONECT 10 11 51 CONECT 11 12 12 16 CONECT 12 13 52 CONECT 13 14 14 53 CONECT 14 15 54 CONECT 15 16 16 55 CONECT 16 17 CONECT 17 18 CONECT 18 19 56 57 CONECT 19 20 58 59 CONECT 20 21 CONECT 21 22 60 61 CONECT 22 23 62 CONECT 23 24 63 64 CONECT 24 25 40 65 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 29 39 CONECT 29 30 66 CONECT 30 31 33 33 CONECT 31 32 CONECT 32 67 68 69 CONECT 33 34 36 CONECT 34 35 CONECT 35 70 71 72 CONECT 36 37 39 39 CONECT 37 38 CONECT 38 73 74 75 CONECT 39 76 CONECT 40 41 77 CONECT 41 42 CONECT 42 78 79 80 END