COMPND HMDB0302320 HETATM 1 C1 UNL 1 0.569 -0.385 3.592 1.00 0.00 C HETATM 2 O1 UNL 1 0.152 0.109 2.349 1.00 0.00 O HETATM 3 C2 UNL 1 1.114 0.698 1.517 1.00 0.00 C HETATM 4 C3 UNL 1 2.420 0.781 1.919 1.00 0.00 C HETATM 5 C4 UNL 1 3.362 1.361 1.097 1.00 0.00 C HETATM 6 C5 UNL 1 4.750 1.436 1.558 1.00 0.00 C HETATM 7 C6 UNL 1 5.584 0.245 1.220 1.00 0.00 C HETATM 8 C7 UNL 1 5.032 -1.034 1.830 1.00 0.00 C HETATM 9 O2 UNL 1 4.002 -1.429 0.942 1.00 0.00 O HETATM 10 C8 UNL 1 4.292 -0.906 -0.329 1.00 0.00 C HETATM 11 O3 UNL 1 3.666 -1.041 -1.403 1.00 0.00 O HETATM 12 C9 UNL 1 5.558 -0.091 -0.235 1.00 0.00 C HETATM 13 C10 UNL 1 6.661 -1.014 -0.684 1.00 0.00 C HETATM 14 C11 UNL 1 8.014 -0.489 -0.465 1.00 0.00 C HETATM 15 C12 UNL 1 8.671 0.299 -1.412 1.00 0.00 C HETATM 16 C13 UNL 1 9.941 0.776 -1.193 1.00 0.00 C HETATM 17 O4 UNL 1 10.620 1.559 -2.108 1.00 0.00 O HETATM 18 C14 UNL 1 9.935 1.869 -3.331 1.00 0.00 C HETATM 19 C15 UNL 1 10.563 0.457 -0.009 1.00 0.00 C HETATM 20 O5 UNL 1 11.854 0.925 0.244 1.00 0.00 O HETATM 21 C16 UNL 1 9.943 -0.325 0.958 1.00 0.00 C HETATM 22 O6 UNL 1 10.635 -0.599 2.115 1.00 0.00 O HETATM 23 C17 UNL 1 10.085 -1.384 3.149 1.00 0.00 C HETATM 24 C18 UNL 1 8.667 -0.787 0.706 1.00 0.00 C HETATM 25 C19 UNL 1 2.932 1.843 -0.125 1.00 0.00 C HETATM 26 C20 UNL 1 1.616 1.758 -0.528 1.00 0.00 C HETATM 27 C21 UNL 1 0.655 1.171 0.300 1.00 0.00 C HETATM 28 C22 UNL 1 -0.738 1.077 -0.118 1.00 0.00 C HETATM 29 C23 UNL 1 -1.756 1.443 0.729 1.00 0.00 C HETATM 30 C24 UNL 1 -3.083 1.350 0.294 1.00 0.00 C HETATM 31 C25 UNL 1 -3.413 0.902 -0.962 1.00 0.00 C HETATM 32 C26 UNL 1 -4.811 0.825 -1.385 1.00 0.00 C HETATM 33 C27 UNL 1 -5.508 -0.464 -1.087 1.00 0.00 C HETATM 34 C28 UNL 1 -4.869 -1.673 -1.732 1.00 0.00 C HETATM 35 O7 UNL 1 -5.289 -2.759 -0.899 1.00 0.00 O HETATM 36 C29 UNL 1 -5.675 -2.290 0.346 1.00 0.00 C HETATM 37 O8 UNL 1 -6.076 -3.087 1.245 1.00 0.00 O HETATM 38 C30 UNL 1 -5.519 -0.839 0.350 1.00 0.00 C HETATM 39 C31 UNL 1 -6.497 -0.075 1.183 1.00 0.00 C HETATM 40 C32 UNL 1 -7.889 -0.209 0.776 1.00 0.00 C HETATM 41 C33 UNL 1 -8.410 0.655 -0.161 1.00 0.00 C HETATM 42 C34 UNL 1 -9.718 0.590 -0.591 1.00 0.00 C HETATM 43 O9 UNL 1 -10.246 1.460 -1.536 1.00 0.00 O HETATM 44 C35 UNL 1 -9.383 2.448 -2.066 1.00 0.00 C HETATM 45 C36 UNL 1 -10.552 -0.381 -0.065 1.00 0.00 C HETATM 46 O10 UNL 1 -11.868 -0.452 -0.493 1.00 0.00 O HETATM 47 C37 UNL 1 -10.038 -1.256 0.880 1.00 0.00 C HETATM 48 O11 UNL 1 -10.912 -2.210 1.377 1.00 0.00 O HETATM 49 C38 UNL 1 -10.524 -3.165 2.345 1.00 0.00 C HETATM 50 C39 UNL 1 -8.724 -1.170 1.293 1.00 0.00 C HETATM 51 C40 UNL 1 -2.400 0.533 -1.818 1.00 0.00 C HETATM 52 C41 UNL 1 -1.100 0.630 -1.376 1.00 0.00 C HETATM 53 O12 UNL 1 -0.070 0.260 -2.230 1.00 0.00 O HETATM 54 C42 UNL 1 -0.309 -0.213 -3.541 1.00 0.00 C HETATM 55 H1 UNL 1 1.084 0.391 4.207 1.00 0.00 H HETATM 56 H2 UNL 1 -0.285 -0.804 4.160 1.00 0.00 H HETATM 57 H3 UNL 1 1.329 -1.196 3.408 1.00 0.00 H HETATM 58 H4 UNL 1 2.723 0.387 2.903 1.00 0.00 H HETATM 59 H5 UNL 1 5.278 2.352 1.221 1.00 0.00 H HETATM 60 H6 UNL 1 4.737 1.513 2.683 1.00 0.00 H HETATM 61 H7 UNL 1 6.603 0.384 1.626 1.00 0.00 H HETATM 62 H8 UNL 1 5.829 -1.809 1.754 1.00 0.00 H HETATM 63 H9 UNL 1 4.728 -0.905 2.865 1.00 0.00 H HETATM 64 H10 UNL 1 5.509 0.826 -0.821 1.00 0.00 H HETATM 65 H11 UNL 1 6.507 -1.996 -0.161 1.00 0.00 H HETATM 66 H12 UNL 1 6.486 -1.226 -1.759 1.00 0.00 H HETATM 67 H13 UNL 1 8.149 0.526 -2.326 1.00 0.00 H HETATM 68 H14 UNL 1 10.524 2.552 -3.942 1.00 0.00 H HETATM 69 H15 UNL 1 9.616 0.941 -3.832 1.00 0.00 H HETATM 70 H16 UNL 1 8.980 2.405 -3.060 1.00 0.00 H HETATM 71 H17 UNL 1 12.335 0.711 1.096 1.00 0.00 H HETATM 72 H18 UNL 1 9.447 -0.798 3.832 1.00 0.00 H HETATM 73 H19 UNL 1 10.951 -1.773 3.742 1.00 0.00 H HETATM 74 H20 UNL 1 9.508 -2.254 2.757 1.00 0.00 H HETATM 75 H21 UNL 1 8.177 -1.402 1.457 1.00 0.00 H HETATM 76 H22 UNL 1 3.679 2.307 -0.768 1.00 0.00 H HETATM 77 H23 UNL 1 1.289 2.137 -1.485 1.00 0.00 H HETATM 78 H24 UNL 1 -1.514 1.797 1.722 1.00 0.00 H HETATM 79 H25 UNL 1 -3.846 1.661 1.025 1.00 0.00 H HETATM 80 H26 UNL 1 -5.397 1.624 -0.856 1.00 0.00 H HETATM 81 H27 UNL 1 -4.857 1.102 -2.458 1.00 0.00 H HETATM 82 H28 UNL 1 -6.525 -0.393 -1.535 1.00 0.00 H HETATM 83 H29 UNL 1 -5.260 -1.888 -2.731 1.00 0.00 H HETATM 84 H30 UNL 1 -3.766 -1.654 -1.661 1.00 0.00 H HETATM 85 H31 UNL 1 -4.486 -0.628 0.752 1.00 0.00 H HETATM 86 H32 UNL 1 -6.190 0.984 1.180 1.00 0.00 H HETATM 87 H33 UNL 1 -6.411 -0.451 2.232 1.00 0.00 H HETATM 88 H34 UNL 1 -7.800 1.442 -0.612 1.00 0.00 H HETATM 89 H35 UNL 1 -8.915 3.069 -1.284 1.00 0.00 H HETATM 90 H36 UNL 1 -8.538 1.949 -2.621 1.00 0.00 H HETATM 91 H37 UNL 1 -9.925 3.138 -2.749 1.00 0.00 H HETATM 92 H38 UNL 1 -12.200 0.203 -1.182 1.00 0.00 H HETATM 93 H39 UNL 1 -9.587 -3.622 1.997 1.00 0.00 H HETATM 94 H40 UNL 1 -10.444 -2.691 3.336 1.00 0.00 H HETATM 95 H41 UNL 1 -11.301 -3.953 2.419 1.00 0.00 H HETATM 96 H42 UNL 1 -8.398 -1.891 2.039 1.00 0.00 H HETATM 97 H43 UNL 1 -2.616 0.166 -2.835 1.00 0.00 H HETATM 98 H44 UNL 1 0.619 -0.190 -4.149 1.00 0.00 H HETATM 99 H45 UNL 1 -0.701 -1.229 -3.572 1.00 0.00 H HETATM 100 H46 UNL 1 -1.037 0.452 -4.090 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 CONECT 3 4 4 27 CONECT 4 5 58 CONECT 5 6 25 25 CONECT 6 7 59 60 CONECT 7 8 12 61 CONECT 8 9 62 63 CONECT 9 10 CONECT 10 11 11 12 CONECT 12 13 64 CONECT 13 14 65 66 CONECT 14 15 15 24 CONECT 15 16 67 CONECT 16 17 19 19 CONECT 17 18 CONECT 18 68 69 70 CONECT 19 20 21 CONECT 20 71 CONECT 21 22 24 24 CONECT 22 23 CONECT 23 72 73 74 CONECT 24 75 CONECT 25 26 76 CONECT 26 27 27 77 CONECT 27 28 CONECT 28 29 29 52 CONECT 29 30 78 CONECT 30 31 31 79 CONECT 31 32 51 CONECT 32 33 80 81 CONECT 33 34 38 82 CONECT 34 35 83 84 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 85 CONECT 39 40 86 87 CONECT 40 41 41 50 CONECT 41 42 88 CONECT 42 43 45 45 CONECT 43 44 CONECT 44 89 90 91 CONECT 45 46 47 CONECT 46 92 CONECT 47 48 50 50 CONECT 48 49 CONECT 49 93 94 95 CONECT 50 96 CONECT 51 52 52 97 CONECT 52 53 CONECT 53 54 CONECT 54 98 99 100 END