COMPND HMDB0304519 HETATM 1 C1 UNL 1 5.749 5.199 4.167 1.00 0.00 C HETATM 2 O1 UNL 1 4.729 6.092 3.988 1.00 0.00 O HETATM 3 C2 UNL 1 3.393 6.044 4.045 1.00 0.00 C HETATM 4 C3 UNL 1 2.691 4.871 4.338 1.00 0.00 C HETATM 5 C4 UNL 1 1.315 4.801 4.402 1.00 0.00 C HETATM 6 C5 UNL 1 0.694 3.519 4.702 1.00 0.00 C HETATM 7 C6 UNL 1 -0.608 3.318 4.802 1.00 0.00 C HETATM 8 C7 UNL 1 -1.153 2.003 5.104 1.00 0.00 C HETATM 9 O2 UNL 1 -0.328 1.052 5.259 1.00 0.00 O HETATM 10 N1 UNL 1 -2.534 1.744 5.229 1.00 0.00 N HETATM 11 C8 UNL 1 -2.998 0.422 5.523 1.00 0.00 C HETATM 12 C9 UNL 1 -2.628 -0.584 4.481 1.00 0.00 C HETATM 13 C10 UNL 1 -3.232 -0.283 3.115 1.00 0.00 C HETATM 14 C11 UNL 1 -2.758 -1.346 2.111 1.00 0.00 C HETATM 15 N2 UNL 1 -3.381 -1.055 0.794 1.00 0.00 N HETATM 16 C12 UNL 1 -2.617 -0.373 -0.199 1.00 0.00 C HETATM 17 C13 UNL 1 -1.661 -1.259 -1.010 1.00 0.00 C HETATM 18 C14 UNL 1 -0.682 -1.938 -0.166 1.00 0.00 C HETATM 19 N3 UNL 1 0.292 -2.730 -0.968 1.00 0.00 N HETATM 20 C15 UNL 1 1.280 -3.410 -0.219 1.00 0.00 C HETATM 21 O3 UNL 1 1.273 -3.314 1.031 1.00 0.00 O HETATM 22 C16 UNL 1 2.338 -4.237 -0.816 1.00 0.00 C HETATM 23 C17 UNL 1 3.225 -4.838 -0.048 1.00 0.00 C HETATM 24 C18 UNL 1 4.292 -5.665 -0.585 1.00 0.00 C HETATM 25 C19 UNL 1 5.208 -6.262 0.305 1.00 0.00 C HETATM 26 C20 UNL 1 6.229 -7.042 -0.216 1.00 0.00 C HETATM 27 C21 UNL 1 6.358 -7.239 -1.569 1.00 0.00 C HETATM 28 O4 UNL 1 7.396 -8.029 -2.066 1.00 0.00 O HETATM 29 C22 UNL 1 5.480 -6.670 -2.455 1.00 0.00 C HETATM 30 O5 UNL 1 5.589 -6.855 -3.831 1.00 0.00 O HETATM 31 C23 UNL 1 4.711 -6.291 -4.775 1.00 0.00 C HETATM 32 C24 UNL 1 4.447 -5.880 -1.923 1.00 0.00 C HETATM 33 C25 UNL 1 -4.626 -1.629 0.529 1.00 0.00 C HETATM 34 O6 UNL 1 -4.824 -2.714 1.286 1.00 0.00 O HETATM 35 C26 UNL 1 -5.693 -1.336 -0.335 1.00 0.00 C HETATM 36 C27 UNL 1 -6.192 -0.466 -1.108 1.00 0.00 C HETATM 37 C28 UNL 1 -5.873 0.869 -1.531 1.00 0.00 C HETATM 38 C29 UNL 1 -5.092 1.776 -0.824 1.00 0.00 C HETATM 39 C30 UNL 1 -4.757 3.027 -1.257 1.00 0.00 C HETATM 40 C31 UNL 1 -5.222 3.426 -2.477 1.00 0.00 C HETATM 41 O7 UNL 1 -4.946 4.679 -3.021 1.00 0.00 O HETATM 42 C32 UNL 1 -6.014 2.574 -3.248 1.00 0.00 C HETATM 43 O8 UNL 1 -6.479 2.983 -4.477 1.00 0.00 O HETATM 44 C33 UNL 1 -7.278 2.182 -5.299 1.00 0.00 C HETATM 45 C34 UNL 1 -6.320 1.337 -2.774 1.00 0.00 C HETATM 46 C35 UNL 1 0.598 5.943 4.166 1.00 0.00 C HETATM 47 C36 UNL 1 1.254 7.123 3.873 1.00 0.00 C HETATM 48 C37 UNL 1 2.629 7.184 3.811 1.00 0.00 C HETATM 49 O9 UNL 1 3.326 8.360 3.516 1.00 0.00 O HETATM 50 H1 UNL 1 6.289 5.051 3.207 1.00 0.00 H HETATM 51 H2 UNL 1 6.542 5.558 4.884 1.00 0.00 H HETATM 52 H3 UNL 1 5.419 4.216 4.595 1.00 0.00 H HETATM 53 H4 UNL 1 3.281 3.977 4.522 1.00 0.00 H HETATM 54 H5 UNL 1 1.338 2.658 4.858 1.00 0.00 H HETATM 55 H6 UNL 1 -1.275 4.130 4.657 1.00 0.00 H HETATM 56 H7 UNL 1 -3.216 2.512 5.108 1.00 0.00 H HETATM 57 H8 UNL 1 -4.114 0.382 5.662 1.00 0.00 H HETATM 58 H9 UNL 1 -2.576 0.069 6.480 1.00 0.00 H HETATM 59 H10 UNL 1 -1.545 -0.737 4.410 1.00 0.00 H HETATM 60 H11 UNL 1 -3.038 -1.580 4.821 1.00 0.00 H HETATM 61 H12 UNL 1 -4.331 -0.316 3.235 1.00 0.00 H HETATM 62 H13 UNL 1 -2.942 0.728 2.842 1.00 0.00 H HETATM 63 H14 UNL 1 -3.132 -2.311 2.458 1.00 0.00 H HETATM 64 H15 UNL 1 -1.668 -1.357 2.086 1.00 0.00 H HETATM 65 H16 UNL 1 -3.311 -0.024 -1.025 1.00 0.00 H HETATM 66 H17 UNL 1 -2.092 0.524 0.132 1.00 0.00 H HETATM 67 H18 UNL 1 -2.246 -1.921 -1.686 1.00 0.00 H HETATM 68 H19 UNL 1 -1.128 -0.563 -1.727 1.00 0.00 H HETATM 69 H20 UNL 1 -0.069 -1.265 0.412 1.00 0.00 H HETATM 70 H21 UNL 1 -1.115 -2.717 0.513 1.00 0.00 H HETATM 71 H22 UNL 1 0.201 -2.743 -1.996 1.00 0.00 H HETATM 72 H23 UNL 1 2.314 -4.297 -1.886 1.00 0.00 H HETATM 73 H24 UNL 1 3.150 -4.706 1.037 1.00 0.00 H HETATM 74 H25 UNL 1 5.077 -6.089 1.351 1.00 0.00 H HETATM 75 H26 UNL 1 6.929 -7.496 0.453 1.00 0.00 H HETATM 76 H27 UNL 1 8.070 -8.470 -1.433 1.00 0.00 H HETATM 77 H28 UNL 1 5.213 -6.270 -5.779 1.00 0.00 H HETATM 78 H29 UNL 1 4.366 -5.281 -4.517 1.00 0.00 H HETATM 79 H30 UNL 1 3.794 -6.922 -4.916 1.00 0.00 H HETATM 80 H31 UNL 1 3.745 -5.428 -2.614 1.00 0.00 H HETATM 81 H32 UNL 1 -6.450 -2.296 -0.381 1.00 0.00 H HETATM 82 H33 UNL 1 -7.189 -0.802 -1.621 1.00 0.00 H HETATM 83 H34 UNL 1 -4.761 1.418 0.166 1.00 0.00 H HETATM 84 H35 UNL 1 -4.155 3.665 -0.659 1.00 0.00 H HETATM 85 H36 UNL 1 -4.380 5.363 -2.528 1.00 0.00 H HETATM 86 H37 UNL 1 -7.638 2.806 -6.161 1.00 0.00 H HETATM 87 H38 UNL 1 -8.169 1.843 -4.726 1.00 0.00 H HETATM 88 H39 UNL 1 -6.742 1.296 -5.667 1.00 0.00 H HETATM 89 H40 UNL 1 -6.941 0.666 -3.383 1.00 0.00 H HETATM 90 H41 UNL 1 -0.461 5.934 4.207 1.00 0.00 H HETATM 91 H42 UNL 1 0.722 8.060 3.677 1.00 0.00 H HETATM 92 H43 UNL 1 2.864 9.239 3.334 1.00 0.00 H CONECT 1 2 50 51 52 CONECT 2 3 CONECT 3 4 4 48 CONECT 4 5 53 CONECT 5 6 46 46 CONECT 6 7 7 54 CONECT 7 8 55 CONECT 8 9 9 10 CONECT 10 11 56 CONECT 11 12 57 58 CONECT 12 13 59 60 CONECT 13 14 61 62 CONECT 14 15 63 64 CONECT 15 16 33 CONECT 16 17 65 66 CONECT 17 18 67 68 CONECT 18 19 69 70 CONECT 19 20 71 CONECT 20 21 21 22 CONECT 22 23 23 72 CONECT 23 24 73 CONECT 24 25 25 32 CONECT 25 26 74 CONECT 26 27 27 75 CONECT 27 28 29 CONECT 28 76 CONECT 29 30 32 32 CONECT 30 31 CONECT 31 77 78 79 CONECT 32 80 CONECT 33 34 34 35 CONECT 35 36 36 81 CONECT 36 37 82 CONECT 37 38 38 45 CONECT 38 39 83 CONECT 39 40 40 84 CONECT 40 41 42 CONECT 41 85 CONECT 42 43 45 45 CONECT 43 44 CONECT 44 86 87 88 CONECT 45 89 CONECT 46 47 90 CONECT 47 48 48 91 CONECT 48 49 CONECT 49 92 END