COMPND HMDB0031974 HETATM 1 C1 UNL 1 -3.690 -6.571 1.321 1.00 0.00 C HETATM 2 O1 UNL 1 -3.324 -6.399 -0.019 1.00 0.00 O HETATM 3 C2 UNL 1 -3.135 -5.191 -0.644 1.00 0.00 C HETATM 4 C3 UNL 1 -3.280 -3.973 -0.037 1.00 0.00 C HETATM 5 C4 UNL 1 -3.086 -2.744 -0.676 1.00 0.00 C HETATM 6 C5 UNL 1 -3.353 -1.565 0.123 1.00 0.00 C HETATM 7 O2 UNL 1 -4.095 -1.738 1.242 1.00 0.00 O1+ HETATM 8 C6 UNL 1 -4.425 -0.806 2.058 1.00 0.00 C HETATM 9 C7 UNL 1 -5.198 -1.149 3.174 1.00 0.00 C HETATM 10 C8 UNL 1 -5.533 -0.120 4.025 1.00 0.00 C HETATM 11 O3 UNL 1 -6.295 -0.399 5.144 1.00 0.00 O HETATM 12 C9 UNL 1 -5.136 1.171 3.801 1.00 0.00 C HETATM 13 C10 UNL 1 -4.366 1.463 2.676 1.00 0.00 C HETATM 14 C11 UNL 1 -4.008 0.469 1.801 1.00 0.00 C HETATM 15 C12 UNL 1 -3.243 0.714 0.671 1.00 0.00 C HETATM 16 C13 UNL 1 -2.898 -0.334 -0.200 1.00 0.00 C HETATM 17 O4 UNL 1 -2.143 -0.022 -1.270 1.00 0.00 O HETATM 18 C14 UNL 1 -0.742 -0.116 -1.337 1.00 0.00 C HETATM 19 O5 UNL 1 -0.156 0.823 -0.449 1.00 0.00 O HETATM 20 C15 UNL 1 1.170 0.556 -0.239 1.00 0.00 C HETATM 21 C16 UNL 1 1.995 1.824 -0.046 1.00 0.00 C HETATM 22 O6 UNL 1 3.349 1.463 0.159 1.00 0.00 O HETATM 23 C17 UNL 1 4.336 2.407 0.375 1.00 0.00 C HETATM 24 O7 UNL 1 3.999 3.616 0.388 1.00 0.00 O HETATM 25 C18 UNL 1 5.755 2.067 0.590 1.00 0.00 C HETATM 26 C19 UNL 1 6.113 0.815 0.575 1.00 0.00 C HETATM 27 C20 UNL 1 7.481 0.378 0.776 1.00 0.00 C HETATM 28 C21 UNL 1 8.521 1.250 1.007 1.00 0.00 C HETATM 29 C22 UNL 1 9.826 0.805 1.193 1.00 0.00 C HETATM 30 C23 UNL 1 10.111 -0.541 1.149 1.00 0.00 C HETATM 31 O8 UNL 1 11.423 -0.990 1.335 1.00 0.00 O HETATM 32 C24 UNL 1 9.093 -1.441 0.920 1.00 0.00 C HETATM 33 C25 UNL 1 7.822 -0.972 0.741 1.00 0.00 C HETATM 34 C26 UNL 1 1.851 -0.362 -1.177 1.00 0.00 C HETATM 35 O9 UNL 1 2.042 -1.651 -0.611 1.00 0.00 O HETATM 36 C27 UNL 1 1.298 -0.462 -2.559 1.00 0.00 C HETATM 37 O10 UNL 1 1.110 -1.831 -2.862 1.00 0.00 O HETATM 38 C28 UNL 1 -0.110 0.157 -2.655 1.00 0.00 C HETATM 39 O11 UNL 1 -0.792 -0.241 -3.767 1.00 0.00 O HETATM 40 C29 UNL 1 -2.845 2.094 0.458 1.00 0.00 C HETATM 41 C30 UNL 1 -3.171 3.090 1.278 1.00 0.00 C HETATM 42 C31 UNL 1 -2.762 4.460 1.046 1.00 0.00 C HETATM 43 C32 UNL 1 -2.025 4.878 -0.020 1.00 0.00 C HETATM 44 C33 UNL 1 -1.655 6.198 -0.200 1.00 0.00 C HETATM 45 C34 UNL 1 -2.044 7.123 0.729 1.00 0.00 C HETATM 46 O12 UNL 1 -1.679 8.449 0.559 1.00 0.00 O HETATM 47 C35 UNL 1 -2.803 6.741 1.842 1.00 0.00 C HETATM 48 C36 UNL 1 -3.153 5.417 1.988 1.00 0.00 C HETATM 49 O13 UNL 1 -3.943 2.745 2.398 1.00 0.00 O HETATM 50 C37 UNL 1 -2.730 -2.777 -1.993 1.00 0.00 C HETATM 51 C38 UNL 1 -2.570 -3.966 -2.654 1.00 0.00 C HETATM 52 O14 UNL 1 -2.208 -4.059 -4.014 1.00 0.00 O HETATM 53 C39 UNL 1 -1.977 -2.988 -4.863 1.00 0.00 C HETATM 54 C40 UNL 1 -2.776 -5.167 -1.967 1.00 0.00 C HETATM 55 O15 UNL 1 -2.606 -6.372 -2.661 1.00 0.00 O HETATM 56 H1 UNL 1 -4.811 -6.513 1.365 1.00 0.00 H HETATM 57 H2 UNL 1 -3.232 -5.858 2.009 1.00 0.00 H HETATM 58 H3 UNL 1 -3.463 -7.643 1.579 1.00 0.00 H HETATM 59 H4 UNL 1 -3.567 -4.001 1.026 1.00 0.00 H HETATM 60 H5 UNL 1 -5.512 -2.171 3.351 1.00 0.00 H HETATM 61 H6 UNL 1 -6.613 -1.333 5.356 1.00 0.00 H HETATM 62 H7 UNL 1 -5.376 2.009 4.444 1.00 0.00 H HETATM 63 H8 UNL 1 -0.386 -1.079 -0.921 1.00 0.00 H HETATM 64 H9 UNL 1 1.216 0.056 0.781 1.00 0.00 H HETATM 65 H10 UNL 1 1.635 2.337 0.875 1.00 0.00 H HETATM 66 H11 UNL 1 1.838 2.460 -0.917 1.00 0.00 H HETATM 67 H12 UNL 1 6.485 2.841 0.756 1.00 0.00 H HETATM 68 H13 UNL 1 5.375 0.015 0.406 1.00 0.00 H HETATM 69 H14 UNL 1 8.362 2.324 1.053 1.00 0.00 H HETATM 70 H15 UNL 1 10.612 1.518 1.372 1.00 0.00 H HETATM 71 H16 UNL 1 11.636 -1.973 1.304 1.00 0.00 H HETATM 72 H17 UNL 1 9.324 -2.510 0.885 1.00 0.00 H HETATM 73 H18 UNL 1 7.020 -1.690 0.561 1.00 0.00 H HETATM 74 H19 UNL 1 2.916 0.002 -1.307 1.00 0.00 H HETATM 75 H20 UNL 1 2.452 -2.210 -1.327 1.00 0.00 H HETATM 76 H21 UNL 1 1.944 -0.064 -3.345 1.00 0.00 H HETATM 77 H22 UNL 1 1.152 -1.972 -3.858 1.00 0.00 H HETATM 78 H23 UNL 1 0.125 1.265 -2.777 1.00 0.00 H HETATM 79 H24 UNL 1 -1.160 0.539 -4.277 1.00 0.00 H HETATM 80 H25 UNL 1 -2.283 2.316 -0.413 1.00 0.00 H HETATM 81 H26 UNL 1 -1.705 4.164 -0.770 1.00 0.00 H HETATM 82 H27 UNL 1 -1.079 6.484 -1.049 1.00 0.00 H HETATM 83 H28 UNL 1 -2.337 9.025 0.029 1.00 0.00 H HETATM 84 H29 UNL 1 -3.094 7.490 2.556 1.00 0.00 H HETATM 85 H30 UNL 1 -3.742 5.117 2.850 1.00 0.00 H HETATM 86 H31 UNL 1 -2.592 -1.850 -2.537 1.00 0.00 H HETATM 87 H32 UNL 1 -2.239 -3.226 -5.935 1.00 0.00 H HETATM 88 H33 UNL 1 -2.604 -2.094 -4.632 1.00 0.00 H HETATM 89 H34 UNL 1 -0.897 -2.736 -4.895 1.00 0.00 H HETATM 90 H35 UNL 1 -2.739 -7.263 -2.223 1.00 0.00 H CONECT 1 2 56 57 58 CONECT 2 3 CONECT 3 4 4 54 CONECT 4 5 59 CONECT 5 6 50 50 CONECT 6 7 7 16 CONECT 7 8 CONECT 8 9 9 14 CONECT 9 10 60 CONECT 10 11 12 12 CONECT 11 61 CONECT 12 13 62 CONECT 13 14 14 49 CONECT 14 15 CONECT 15 16 16 40 CONECT 16 17 CONECT 17 18 CONECT 18 19 38 63 CONECT 19 20 CONECT 20 21 34 64 CONECT 21 22 65 66 CONECT 22 23 CONECT 23 24 24 25 CONECT 25 26 26 67 CONECT 26 27 68 CONECT 27 28 28 33 CONECT 28 29 69 CONECT 29 30 30 70 CONECT 30 31 32 CONECT 31 71 CONECT 32 33 33 72 CONECT 33 73 CONECT 34 35 36 74 CONECT 35 75 CONECT 36 37 38 76 CONECT 37 77 CONECT 38 39 78 CONECT 39 79 CONECT 40 41 41 80 CONECT 41 42 49 CONECT 42 43 43 48 CONECT 43 44 81 CONECT 44 45 45 82 CONECT 45 46 47 CONECT 46 83 CONECT 47 48 48 84 CONECT 48 85 CONECT 50 51 86 CONECT 51 52 54 54 CONECT 52 53 CONECT 53 87 88 89 CONECT 54 55 CONECT 55 90 END