COMPND HMDB0041555 HETATM 1 O1 UNL 1 4.246 6.235 -2.411 1.00 0.00 O HETATM 2 C1 UNL 1 3.927 5.045 -1.770 1.00 0.00 C HETATM 3 C2 UNL 1 2.879 4.932 -0.883 1.00 0.00 C HETATM 4 C3 UNL 1 2.634 3.703 -0.290 1.00 0.00 C HETATM 5 C4 UNL 1 3.388 2.571 -0.540 1.00 0.00 C HETATM 6 C5 UNL 1 3.051 1.291 0.130 1.00 0.00 C HETATM 7 C6 UNL 1 3.756 0.229 -0.041 1.00 0.00 C HETATM 8 C7 UNL 1 3.476 -1.063 0.581 1.00 0.00 C HETATM 9 C8 UNL 1 4.600 -1.894 0.685 1.00 0.00 C HETATM 10 C9 UNL 1 4.514 -3.132 1.234 1.00 0.00 C HETATM 11 O2 UNL 1 5.598 -4.000 1.362 1.00 0.00 O HETATM 12 C10 UNL 1 3.303 -3.587 1.700 1.00 0.00 C HETATM 13 C11 UNL 1 2.188 -2.763 1.594 1.00 0.00 C HETATM 14 C12 UNL 1 2.281 -1.519 1.036 1.00 0.00 C HETATM 15 C13 UNL 1 0.876 -0.954 0.948 1.00 0.00 C HETATM 16 C14 UNL 1 0.552 -0.380 -0.346 1.00 0.00 C HETATM 17 C15 UNL 1 1.076 -0.929 -1.493 1.00 0.00 C HETATM 18 C16 UNL 1 0.820 -0.439 -2.755 1.00 0.00 C HETATM 19 O3 UNL 1 1.376 -1.035 -3.859 1.00 0.00 O HETATM 20 C17 UNL 1 0.010 0.641 -2.884 1.00 0.00 C HETATM 21 C18 UNL 1 -0.530 1.215 -1.760 1.00 0.00 C HETATM 22 C19 UNL 1 -0.270 0.716 -0.459 1.00 0.00 C HETATM 23 C20 UNL 1 -0.997 1.665 0.409 1.00 0.00 C HETATM 24 C21 UNL 1 -1.370 1.301 1.743 1.00 0.00 C HETATM 25 C22 UNL 1 -0.663 1.855 2.844 1.00 0.00 C HETATM 26 C23 UNL 1 -0.984 1.556 4.142 1.00 0.00 C HETATM 27 O4 UNL 1 -0.271 2.116 5.190 1.00 0.00 O HETATM 28 C24 UNL 1 -2.021 0.695 4.407 1.00 0.00 C HETATM 29 C25 UNL 1 -2.723 0.145 3.332 1.00 0.00 C HETATM 30 O5 UNL 1 -3.771 -0.725 3.588 1.00 0.00 O HETATM 31 C26 UNL 1 -2.393 0.451 2.033 1.00 0.00 C HETATM 32 C27 UNL 1 -2.070 2.231 -0.453 1.00 0.00 C HETATM 33 C28 UNL 1 -3.300 1.522 -0.659 1.00 0.00 C HETATM 34 C29 UNL 1 -4.459 2.013 -0.048 1.00 0.00 C HETATM 35 C30 UNL 1 -5.695 1.426 -0.203 1.00 0.00 C HETATM 36 C31 UNL 1 -5.833 0.304 -0.987 1.00 0.00 C HETATM 37 O6 UNL 1 -7.077 -0.278 -1.138 1.00 0.00 O HETATM 38 C32 UNL 1 -4.714 -0.199 -1.598 1.00 0.00 C HETATM 39 C33 UNL 1 -3.477 0.400 -1.434 1.00 0.00 C HETATM 40 O7 UNL 1 -1.372 2.311 -1.701 1.00 0.00 O HETATM 41 C34 UNL 1 0.041 -2.158 1.288 1.00 0.00 C HETATM 42 C35 UNL 1 -0.522 -2.930 0.192 1.00 0.00 C HETATM 43 C36 UNL 1 0.221 -3.863 -0.502 1.00 0.00 C HETATM 44 C37 UNL 1 -0.345 -4.586 -1.530 1.00 0.00 C HETATM 45 C38 UNL 1 -1.662 -4.421 -1.916 1.00 0.00 C HETATM 46 O8 UNL 1 -2.219 -5.163 -2.961 1.00 0.00 O HETATM 47 C39 UNL 1 -2.410 -3.491 -1.227 1.00 0.00 C HETATM 48 C40 UNL 1 -1.834 -2.755 -0.180 1.00 0.00 C HETATM 49 O9 UNL 1 0.889 -3.032 2.007 1.00 0.00 O HETATM 50 C41 UNL 1 4.422 2.713 -1.426 1.00 0.00 C HETATM 51 C42 UNL 1 4.696 3.940 -2.042 1.00 0.00 C HETATM 52 H1 UNL 1 4.891 6.853 -1.971 1.00 0.00 H HETATM 53 H2 UNL 1 2.283 5.809 -0.679 1.00 0.00 H HETATM 54 H3 UNL 1 1.827 3.638 0.397 1.00 0.00 H HETATM 55 H4 UNL 1 2.221 1.325 0.800 1.00 0.00 H HETATM 56 H5 UNL 1 4.638 0.305 -0.724 1.00 0.00 H HETATM 57 H6 UNL 1 5.578 -1.551 0.322 1.00 0.00 H HETATM 58 H7 UNL 1 5.855 -4.670 0.649 1.00 0.00 H HETATM 59 H8 UNL 1 3.184 -4.569 2.150 1.00 0.00 H HETATM 60 H9 UNL 1 0.830 -0.249 1.796 1.00 0.00 H HETATM 61 H10 UNL 1 1.758 -1.784 -1.472 1.00 0.00 H HETATM 62 H11 UNL 1 0.905 -1.778 -4.337 1.00 0.00 H HETATM 63 H12 UNL 1 -0.192 1.027 -3.888 1.00 0.00 H HETATM 64 H13 UNL 1 -0.266 2.591 0.542 1.00 0.00 H HETATM 65 H14 UNL 1 0.161 2.537 2.667 1.00 0.00 H HETATM 66 H15 UNL 1 -0.610 2.999 5.554 1.00 0.00 H HETATM 67 H16 UNL 1 -2.286 0.450 5.429 1.00 0.00 H HETATM 68 H17 UNL 1 -4.047 -0.977 4.517 1.00 0.00 H HETATM 69 H18 UNL 1 -2.965 -0.004 1.267 1.00 0.00 H HETATM 70 H19 UNL 1 -2.236 3.329 -0.196 1.00 0.00 H HETATM 71 H20 UNL 1 -4.399 2.892 0.578 1.00 0.00 H HETATM 72 H21 UNL 1 -6.580 1.828 0.283 1.00 0.00 H HETATM 73 H22 UNL 1 -7.734 -0.048 -1.849 1.00 0.00 H HETATM 74 H23 UNL 1 -4.801 -1.072 -2.213 1.00 0.00 H HETATM 75 H24 UNL 1 -2.614 -0.020 -1.926 1.00 0.00 H HETATM 76 H25 UNL 1 -0.744 -1.854 2.024 1.00 0.00 H HETATM 77 H26 UNL 1 1.259 -4.069 -0.280 1.00 0.00 H HETATM 78 H27 UNL 1 0.254 -5.329 -2.079 1.00 0.00 H HETATM 79 H28 UNL 1 -2.651 -6.048 -2.683 1.00 0.00 H HETATM 80 H29 UNL 1 -3.448 -3.334 -1.502 1.00 0.00 H HETATM 81 H30 UNL 1 -2.500 -2.057 0.300 1.00 0.00 H HETATM 82 H31 UNL 1 5.056 1.900 -1.682 1.00 0.00 H HETATM 83 H32 UNL 1 5.533 4.005 -2.743 1.00 0.00 H CONECT 1 2 52 CONECT 2 3 3 51 CONECT 3 4 53 CONECT 4 5 5 54 CONECT 5 6 50 CONECT 6 7 7 55 CONECT 7 8 56 CONECT 8 9 9 14 CONECT 9 10 57 CONECT 10 11 12 12 CONECT 11 58 CONECT 12 13 59 CONECT 13 14 14 49 CONECT 14 15 CONECT 15 16 41 60 CONECT 16 17 17 22 CONECT 17 18 61 CONECT 18 19 20 20 CONECT 19 62 CONECT 20 21 63 CONECT 21 22 22 40 CONECT 22 23 CONECT 23 24 32 64 CONECT 24 25 25 31 CONECT 25 26 65 CONECT 26 27 28 28 CONECT 27 66 CONECT 28 29 67 CONECT 29 30 31 31 CONECT 30 68 CONECT 31 69 CONECT 32 33 40 70 CONECT 33 34 34 39 CONECT 34 35 71 CONECT 35 36 36 72 CONECT 36 37 38 CONECT 37 73 CONECT 38 39 39 74 CONECT 39 75 CONECT 41 42 49 76 CONECT 42 43 43 48 CONECT 43 44 77 CONECT 44 45 45 78 CONECT 45 46 47 CONECT 46 79 CONECT 47 48 48 80 CONECT 48 81 CONECT 50 51 51 82 CONECT 51 83 END