COMPND HMDB0029239 HETATM 1 C1 UNL 1 -1.314 3.196 4.067 1.00 0.00 C HETATM 2 O1 UNL 1 -2.571 2.794 3.583 1.00 0.00 O HETATM 3 C2 UNL 1 -2.861 2.697 2.204 1.00 0.00 C HETATM 4 C3 UNL 1 -2.986 1.552 1.571 1.00 0.00 C HETATM 5 C4 UNL 1 -3.281 1.447 0.160 1.00 0.00 C HETATM 6 C5 UNL 1 -3.473 0.175 -0.566 1.00 0.00 C HETATM 7 O2 UNL 1 -4.086 0.222 -1.749 1.00 0.00 O HETATM 8 C6 UNL 1 -4.345 -0.769 -2.538 1.00 0.00 C HETATM 9 C7 UNL 1 -4.999 -0.624 -3.760 1.00 0.00 C HETATM 10 C8 UNL 1 -5.215 -1.762 -4.499 1.00 0.00 C HETATM 11 O3 UNL 1 -5.875 -1.622 -5.734 1.00 0.00 O HETATM 12 C9 UNL 1 -4.818 -3.038 -4.089 1.00 0.00 C HETATM 13 C10 UNL 1 -4.172 -3.188 -2.882 1.00 0.00 C HETATM 14 O4 UNL 1 -3.768 -4.379 -2.430 1.00 0.00 O HETATM 15 C11 UNL 1 -3.160 -4.563 -1.303 1.00 0.00 C HETATM 16 C12 UNL 1 -2.760 -5.739 -0.860 1.00 0.00 C HETATM 17 O5 UNL 1 -3.002 -6.855 -1.644 1.00 0.00 O HETATM 18 O6 UNL 1 -2.117 -5.898 0.340 1.00 0.00 O HETATM 19 C13 UNL 1 -2.908 -3.458 -0.505 1.00 0.00 C HETATM 20 C14 UNL 1 -3.281 -2.198 -0.876 1.00 0.00 C HETATM 21 C15 UNL 1 -3.057 -1.040 -0.108 1.00 0.00 C HETATM 22 O7 UNL 1 -2.418 -1.254 1.066 1.00 0.00 O HETATM 23 C16 UNL 1 -1.091 -1.208 1.414 1.00 0.00 C HETATM 24 O8 UNL 1 -0.328 -1.895 0.393 1.00 0.00 O HETATM 25 C17 UNL 1 0.902 -1.226 0.340 1.00 0.00 C HETATM 26 C18 UNL 1 1.805 -1.607 -0.778 1.00 0.00 C HETATM 27 O9 UNL 1 3.019 -0.864 -0.748 1.00 0.00 O HETATM 28 C19 UNL 1 3.063 0.501 -0.834 1.00 0.00 C HETATM 29 O10 UNL 1 2.023 1.178 -0.957 1.00 0.00 O HETATM 30 C20 UNL 1 4.345 1.238 -0.782 1.00 0.00 C HETATM 31 C21 UNL 1 5.476 0.620 -0.662 1.00 0.00 C HETATM 32 C22 UNL 1 6.750 1.316 -0.601 1.00 0.00 C HETATM 33 C23 UNL 1 6.862 2.671 -0.642 1.00 0.00 C HETATM 34 C24 UNL 1 8.085 3.288 -0.565 1.00 0.00 C HETATM 35 C25 UNL 1 9.266 2.571 -0.444 1.00 0.00 C HETATM 36 O11 UNL 1 10.513 3.217 -0.367 1.00 0.00 O HETATM 37 C26 UNL 1 9.162 1.184 -0.402 1.00 0.00 C HETATM 38 C27 UNL 1 7.932 0.574 -0.478 1.00 0.00 C HETATM 39 C28 UNL 1 1.596 -1.224 1.659 1.00 0.00 C HETATM 40 O12 UNL 1 2.194 0.025 1.950 1.00 0.00 O HETATM 41 C29 UNL 1 0.841 -1.763 2.815 1.00 0.00 C HETATM 42 O13 UNL 1 1.327 -3.024 3.226 1.00 0.00 O HETATM 43 C30 UNL 1 -0.652 -1.786 2.680 1.00 0.00 C HETATM 44 O14 UNL 1 -1.202 -1.212 3.832 1.00 0.00 O HETATM 45 C31 UNL 1 -3.956 -2.037 -2.143 1.00 0.00 C HETATM 46 C32 UNL 1 -3.433 2.567 -0.523 1.00 0.00 C HETATM 47 C33 UNL 1 -3.311 3.914 0.093 1.00 0.00 C HETATM 48 O15 UNL 1 -3.461 4.924 -0.602 1.00 0.00 O1+ HETATM 49 C34 UNL 1 -3.355 6.211 -0.068 1.00 0.00 C HETATM 50 C35 UNL 1 -3.015 3.971 1.503 1.00 0.00 C HETATM 51 O16 UNL 1 -2.882 5.062 2.162 1.00 0.00 O HETATM 52 H1 UNL 1 -1.395 3.181 5.185 1.00 0.00 H HETATM 53 H2 UNL 1 -1.106 4.221 3.684 1.00 0.00 H HETATM 54 H3 UNL 1 -0.564 2.460 3.777 1.00 0.00 H HETATM 55 H4 UNL 1 -2.894 0.656 2.160 1.00 0.00 H HETATM 56 H5 UNL 1 -5.287 0.356 -4.045 1.00 0.00 H HETATM 57 H6 UNL 1 -6.056 -2.457 -6.310 1.00 0.00 H HETATM 58 H7 UNL 1 -5.023 -3.877 -4.716 1.00 0.00 H HETATM 59 H8 UNL 1 -2.721 -7.790 -1.423 1.00 0.00 H HETATM 60 H9 UNL 1 -2.364 -5.481 1.203 1.00 0.00 H HETATM 61 H10 UNL 1 -2.403 -3.593 0.453 1.00 0.00 H HETATM 62 H11 UNL 1 -0.708 -0.159 1.268 1.00 0.00 H HETATM 63 H12 UNL 1 0.591 -0.147 0.168 1.00 0.00 H HETATM 64 H13 UNL 1 2.111 -2.681 -0.588 1.00 0.00 H HETATM 65 H14 UNL 1 1.393 -1.547 -1.783 1.00 0.00 H HETATM 66 H15 UNL 1 4.312 2.303 -0.848 1.00 0.00 H HETATM 67 H16 UNL 1 5.484 -0.460 -0.607 1.00 0.00 H HETATM 68 H17 UNL 1 5.996 3.328 -0.740 1.00 0.00 H HETATM 69 H18 UNL 1 8.195 4.384 -0.597 1.00 0.00 H HETATM 70 H19 UNL 1 10.874 3.466 0.542 1.00 0.00 H HETATM 71 H20 UNL 1 10.089 0.609 -0.306 1.00 0.00 H HETATM 72 H21 UNL 1 7.878 -0.505 -0.439 1.00 0.00 H HETATM 73 H22 UNL 1 2.492 -1.909 1.529 1.00 0.00 H HETATM 74 H23 UNL 1 2.285 0.033 2.952 1.00 0.00 H HETATM 75 H24 UNL 1 1.097 -1.100 3.703 1.00 0.00 H HETATM 76 H25 UNL 1 1.434 -3.645 2.452 1.00 0.00 H HETATM 77 H26 UNL 1 -0.929 -2.886 2.667 1.00 0.00 H HETATM 78 H27 UNL 1 -1.155 -1.939 4.537 1.00 0.00 H HETATM 79 H28 UNL 1 -3.654 2.511 -1.580 1.00 0.00 H HETATM 80 H29 UNL 1 -2.347 6.350 0.378 1.00 0.00 H HETATM 81 H30 UNL 1 -4.094 6.437 0.733 1.00 0.00 H HETATM 82 H31 UNL 1 -3.543 6.996 -0.851 1.00 0.00 H CONECT 1 2 52 53 54 CONECT 2 3 CONECT 3 4 4 50 CONECT 4 5 55 CONECT 5 6 46 46 CONECT 6 7 21 21 CONECT 7 8 CONECT 8 9 9 45 CONECT 9 10 56 CONECT 10 11 12 12 CONECT 11 57 CONECT 12 13 58 CONECT 13 14 45 45 CONECT 14 15 CONECT 15 16 16 19 CONECT 16 17 18 CONECT 17 59 CONECT 18 60 CONECT 19 20 20 61 CONECT 20 21 45 CONECT 21 22 CONECT 22 23 CONECT 23 24 43 62 CONECT 24 25 CONECT 25 26 39 63 CONECT 26 27 64 65 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 31 66 CONECT 31 32 67 CONECT 32 33 33 38 CONECT 33 34 68 CONECT 34 35 35 69 CONECT 35 36 37 CONECT 36 70 CONECT 37 38 38 71 CONECT 38 72 CONECT 39 40 41 73 CONECT 40 74 CONECT 41 42 43 75 CONECT 42 76 CONECT 43 44 77 CONECT 44 78 CONECT 46 47 79 CONECT 47 48 48 50 CONECT 48 49 CONECT 49 80 81 82 CONECT 50 51 51 END