COMPND HMDB0241887 HETATM 1 C1 UNL 1 -7.604 4.808 2.211 1.00 0.00 C HETATM 2 C2 UNL 1 -6.649 3.714 2.674 1.00 0.00 C HETATM 3 C3 UNL 1 -6.344 2.793 1.557 1.00 0.00 C HETATM 4 C4 UNL 1 -6.648 1.513 1.670 1.00 0.00 C HETATM 5 C5 UNL 1 -6.366 0.527 0.577 1.00 0.00 C HETATM 6 C6 UNL 1 -5.435 -0.515 1.163 1.00 0.00 C HETATM 7 O1 UNL 1 -4.283 0.204 1.567 1.00 0.00 O HETATM 8 C7 UNL 1 -5.059 -1.541 0.139 1.00 0.00 C HETATM 9 C8 UNL 1 -4.602 -1.197 -1.063 1.00 0.00 C HETATM 10 C9 UNL 1 -4.212 -2.157 -2.121 1.00 0.00 C HETATM 11 O2 UNL 1 -5.184 -2.965 -2.601 1.00 0.00 O HETATM 12 C10 UNL 1 -5.508 -4.107 -1.957 1.00 0.00 C HETATM 13 O3 UNL 1 -6.227 -4.890 -2.904 1.00 0.00 O HETATM 14 C11 UNL 1 -4.419 -4.908 -1.351 1.00 0.00 C HETATM 15 C12 UNL 1 -3.121 -4.230 -1.166 1.00 0.00 C HETATM 16 O4 UNL 1 -2.895 -4.037 0.196 1.00 0.00 O HETATM 17 C13 UNL 1 -2.957 -2.916 -1.849 1.00 0.00 C HETATM 18 C14 UNL 1 -1.985 -2.004 -1.085 1.00 0.00 C HETATM 19 C15 UNL 1 -0.697 -2.701 -0.790 1.00 0.00 C HETATM 20 C16 UNL 1 0.469 -2.230 -1.243 1.00 0.00 C HETATM 21 C17 UNL 1 1.735 -2.934 -0.941 1.00 0.00 C HETATM 22 C18 UNL 1 2.709 -2.101 -0.179 1.00 0.00 C HETATM 23 C19 UNL 1 3.135 -0.842 -0.861 1.00 0.00 C HETATM 24 C20 UNL 1 4.103 -0.118 0.008 1.00 0.00 C HETATM 25 O5 UNL 1 4.436 -0.634 1.126 1.00 0.00 O HETATM 26 O6 UNL 1 4.658 1.094 -0.347 1.00 0.00 O HETATM 27 C21 UNL 1 5.622 1.705 0.632 1.00 0.00 C HETATM 28 C22 UNL 1 4.872 2.956 0.996 1.00 0.00 C HETATM 29 C23 UNL 1 5.412 3.833 2.009 1.00 0.00 C HETATM 30 O7 UNL 1 6.337 3.627 2.810 1.00 0.00 O HETATM 31 O8 UNL 1 4.822 5.120 2.127 1.00 0.00 O1- HETATM 32 C24 UNL 1 6.811 1.893 -0.241 1.00 0.00 C HETATM 33 N1 UNL 1 8.028 2.396 0.253 1.00 0.00 N1+ HETATM 34 C25 UNL 1 8.164 3.844 0.245 1.00 0.00 C HETATM 35 C26 UNL 1 8.498 1.819 1.476 1.00 0.00 C HETATM 36 C27 UNL 1 9.057 1.964 -0.763 1.00 0.00 C HETATM 37 H1 UNL 1 -7.052 5.386 1.434 1.00 0.00 H HETATM 38 H2 UNL 1 -7.880 5.429 3.070 1.00 0.00 H HETATM 39 H3 UNL 1 -8.468 4.319 1.733 1.00 0.00 H HETATM 40 H4 UNL 1 -7.140 3.178 3.502 1.00 0.00 H HETATM 41 H5 UNL 1 -5.742 4.232 3.053 1.00 0.00 H HETATM 42 H6 UNL 1 -5.876 3.158 0.651 1.00 0.00 H HETATM 43 H7 UNL 1 -7.112 1.161 2.571 1.00 0.00 H HETATM 44 H8 UNL 1 -5.929 1.080 -0.254 1.00 0.00 H HETATM 45 H9 UNL 1 -7.347 0.052 0.334 1.00 0.00 H HETATM 46 H10 UNL 1 -5.938 -0.973 2.022 1.00 0.00 H HETATM 47 H11 UNL 1 -3.945 0.638 0.732 1.00 0.00 H HETATM 48 H12 UNL 1 -5.182 -2.575 0.441 1.00 0.00 H HETATM 49 H13 UNL 1 -4.535 -0.099 -1.214 1.00 0.00 H HETATM 50 H14 UNL 1 -3.950 -1.483 -3.012 1.00 0.00 H HETATM 51 H15 UNL 1 -6.319 -3.858 -1.206 1.00 0.00 H HETATM 52 H16 UNL 1 -6.350 -5.815 -2.567 1.00 0.00 H HETATM 53 H17 UNL 1 -4.807 -5.301 -0.364 1.00 0.00 H HETATM 54 H18 UNL 1 -4.299 -5.853 -1.962 1.00 0.00 H HETATM 55 H19 UNL 1 -2.302 -4.941 -1.491 1.00 0.00 H HETATM 56 H20 UNL 1 -3.360 -4.694 0.766 1.00 0.00 H HETATM 57 H21 UNL 1 -2.448 -3.113 -2.817 1.00 0.00 H HETATM 58 H22 UNL 1 -1.825 -1.131 -1.737 1.00 0.00 H HETATM 59 H23 UNL 1 -2.408 -1.678 -0.133 1.00 0.00 H HETATM 60 H24 UNL 1 -0.662 -3.607 -0.202 1.00 0.00 H HETATM 61 H25 UNL 1 0.436 -1.319 -1.834 1.00 0.00 H HETATM 62 H26 UNL 1 1.510 -3.830 -0.322 1.00 0.00 H HETATM 63 H27 UNL 1 2.234 -3.265 -1.888 1.00 0.00 H HETATM 64 H28 UNL 1 2.369 -1.851 0.846 1.00 0.00 H HETATM 65 H29 UNL 1 3.635 -2.728 -0.047 1.00 0.00 H HETATM 66 H30 UNL 1 2.243 -0.180 -0.967 1.00 0.00 H HETATM 67 H31 UNL 1 3.604 -1.049 -1.842 1.00 0.00 H HETATM 68 H32 UNL 1 5.710 1.039 1.477 1.00 0.00 H HETATM 69 H33 UNL 1 4.705 3.505 0.003 1.00 0.00 H HETATM 70 H34 UNL 1 3.815 2.702 1.315 1.00 0.00 H HETATM 71 H35 UNL 1 7.024 0.895 -0.740 1.00 0.00 H HETATM 72 H36 UNL 1 6.465 2.520 -1.112 1.00 0.00 H HETATM 73 H37 UNL 1 8.967 4.181 -0.448 1.00 0.00 H HETATM 74 H38 UNL 1 8.457 4.256 1.233 1.00 0.00 H HETATM 75 H39 UNL 1 7.230 4.276 -0.168 1.00 0.00 H HETATM 76 H40 UNL 1 7.647 1.363 2.034 1.00 0.00 H HETATM 77 H41 UNL 1 9.215 1.009 1.256 1.00 0.00 H HETATM 78 H42 UNL 1 9.021 2.584 2.090 1.00 0.00 H HETATM 79 H43 UNL 1 8.886 0.902 -1.002 1.00 0.00 H HETATM 80 H44 UNL 1 10.050 2.051 -0.281 1.00 0.00 H HETATM 81 H45 UNL 1 8.982 2.642 -1.628 1.00 0.00 H CONECT 1 2 37 38 39 CONECT 2 3 40 41 CONECT 3 4 4 42 CONECT 4 5 43 CONECT 5 6 44 45 CONECT 6 7 8 46 CONECT 7 47 CONECT 8 9 9 48 CONECT 9 10 49 CONECT 10 11 17 50 CONECT 11 12 CONECT 12 13 14 51 CONECT 13 52 CONECT 14 15 53 54 CONECT 15 16 17 55 CONECT 16 56 CONECT 17 18 57 CONECT 18 19 58 59 CONECT 19 20 20 60 CONECT 20 21 61 CONECT 21 22 62 63 CONECT 22 23 64 65 CONECT 23 24 66 67 CONECT 24 25 25 26 CONECT 26 27 CONECT 27 28 32 68 CONECT 28 29 69 70 CONECT 29 30 30 31 CONECT 32 33 71 72 CONECT 33 34 35 36 CONECT 34 73 74 75 CONECT 35 76 77 78 CONECT 36 79 80 81 END