COMPND HMDB0303182 HETATM 1 C1 UNL 1 3.819 5.571 -0.972 1.00 0.00 C HETATM 2 C2 UNL 1 2.343 5.663 -0.980 1.00 0.00 C HETATM 3 C3 UNL 1 1.995 7.054 -0.408 1.00 0.00 C HETATM 4 C4 UNL 1 1.560 4.683 -0.206 1.00 0.00 C HETATM 5 C5 UNL 1 1.670 3.234 -0.561 1.00 0.00 C HETATM 6 N1 UNL 1 2.975 2.649 -0.455 1.00 0.00 N HETATM 7 C6 UNL 1 3.319 1.539 0.368 1.00 0.00 C HETATM 8 O1 UNL 1 4.295 1.614 1.168 1.00 0.00 O HETATM 9 C7 UNL 1 2.587 0.229 0.361 1.00 0.00 C HETATM 10 C8 UNL 1 3.381 -0.821 1.093 1.00 0.00 C HETATM 11 C9 UNL 1 4.717 -1.075 0.510 1.00 0.00 C HETATM 12 C10 UNL 1 5.317 -0.447 -0.548 1.00 0.00 C HETATM 13 N2 UNL 1 6.530 -1.002 -0.712 1.00 0.00 N HETATM 14 C11 UNL 1 6.720 -1.963 0.209 1.00 0.00 C HETATM 15 C12 UNL 1 7.777 -2.825 0.479 1.00 0.00 C HETATM 16 C13 UNL 1 7.700 -3.732 1.512 1.00 0.00 C HETATM 17 C14 UNL 1 6.575 -3.812 2.306 1.00 0.00 C HETATM 18 C15 UNL 1 5.537 -2.951 2.024 1.00 0.00 C HETATM 19 C16 UNL 1 5.603 -2.021 0.975 1.00 0.00 C HETATM 20 N3 UNL 1 2.266 -0.221 -0.950 1.00 0.00 N HETATM 21 C17 UNL 1 1.515 -1.349 -1.295 1.00 0.00 C HETATM 22 O2 UNL 1 1.582 -1.685 -2.541 1.00 0.00 O HETATM 23 C18 UNL 1 0.672 -2.182 -0.411 1.00 0.00 C HETATM 24 C19 UNL 1 1.312 -3.578 -0.386 1.00 0.00 C HETATM 25 N4 UNL 1 -0.649 -2.277 -1.064 1.00 0.00 N HETATM 26 C20 UNL 1 -1.607 -3.260 -0.763 1.00 0.00 C HETATM 27 O3 UNL 1 -2.281 -3.749 -1.707 1.00 0.00 O HETATM 28 C21 UNL 1 -1.850 -3.735 0.598 1.00 0.00 C HETATM 29 C22 UNL 1 -2.966 -4.761 0.708 1.00 0.00 C HETATM 30 C23 UNL 1 -2.688 -5.971 -0.083 1.00 0.00 C HETATM 31 N5 UNL 1 -3.611 -7.048 -0.115 1.00 0.00 N HETATM 32 O4 UNL 1 -1.628 -6.102 -0.758 1.00 0.00 O HETATM 33 N6 UNL 1 -2.021 -2.735 1.608 1.00 0.00 N HETATM 34 C24 UNL 1 -2.834 -1.584 1.602 1.00 0.00 C HETATM 35 O5 UNL 1 -2.277 -0.571 2.106 1.00 0.00 O HETATM 36 C25 UNL 1 -4.156 -1.413 1.127 1.00 0.00 C HETATM 37 C26 UNL 1 -4.503 -1.478 -0.327 1.00 0.00 C HETATM 38 C27 UNL 1 -6.023 -1.185 -0.220 1.00 0.00 C HETATM 39 C28 UNL 1 -6.226 -0.736 1.238 1.00 0.00 C HETATM 40 N7 UNL 1 -4.847 -0.165 1.408 1.00 0.00 N HETATM 41 C29 UNL 1 -4.401 1.113 1.711 1.00 0.00 C HETATM 42 O6 UNL 1 -4.621 1.428 2.958 1.00 0.00 O HETATM 43 C30 UNL 1 -3.747 2.162 0.917 1.00 0.00 C HETATM 44 C31 UNL 1 -4.488 2.498 -0.362 1.00 0.00 C HETATM 45 C32 UNL 1 -5.972 2.514 -0.181 1.00 0.00 C HETATM 46 O7 UNL 1 -4.108 3.742 -0.857 1.00 0.00 O HETATM 47 N8 UNL 1 -2.332 2.078 0.735 1.00 0.00 N HETATM 48 C33 UNL 1 -1.566 1.897 -0.411 1.00 0.00 C HETATM 49 O8 UNL 1 -0.896 0.797 -0.475 1.00 0.00 O HETATM 50 C34 UNL 1 -1.387 2.768 -1.586 1.00 0.00 C HETATM 51 N9 UNL 1 -0.125 2.520 -2.271 1.00 0.00 N HETATM 52 C35 UNL 1 1.116 3.068 -1.949 1.00 0.00 C HETATM 53 O9 UNL 1 1.872 3.474 -2.886 1.00 0.00 O HETATM 54 H1 UNL 1 4.226 5.123 -1.923 1.00 0.00 H HETATM 55 H2 UNL 1 4.295 5.106 -0.112 1.00 0.00 H HETATM 56 H3 UNL 1 4.281 6.624 -0.991 1.00 0.00 H HETATM 57 H4 UNL 1 1.957 5.721 -2.034 1.00 0.00 H HETATM 58 H5 UNL 1 0.899 7.222 -0.408 1.00 0.00 H HETATM 59 H6 UNL 1 2.409 7.058 0.626 1.00 0.00 H HETATM 60 H7 UNL 1 2.514 7.807 -1.034 1.00 0.00 H HETATM 61 H8 UNL 1 1.913 4.760 0.874 1.00 0.00 H HETATM 62 H9 UNL 1 0.481 5.000 -0.120 1.00 0.00 H HETATM 63 H10 UNL 1 0.932 2.711 0.109 1.00 0.00 H HETATM 64 H11 UNL 1 3.754 3.046 -1.023 1.00 0.00 H HETATM 65 H12 UNL 1 1.635 0.451 0.927 1.00 0.00 H HETATM 66 H13 UNL 1 3.540 -0.511 2.177 1.00 0.00 H HETATM 67 H14 UNL 1 2.865 -1.790 1.176 1.00 0.00 H HETATM 68 H15 UNL 1 4.948 0.348 -1.173 1.00 0.00 H HETATM 69 H16 UNL 1 7.267 -0.765 -1.433 1.00 0.00 H HETATM 70 H17 UNL 1 8.661 -2.747 -0.160 1.00 0.00 H HETATM 71 H18 UNL 1 8.524 -4.382 1.699 1.00 0.00 H HETATM 72 H19 UNL 1 6.519 -4.538 3.128 1.00 0.00 H HETATM 73 H20 UNL 1 4.649 -2.993 2.629 1.00 0.00 H HETATM 74 H21 UNL 1 2.655 0.403 -1.743 1.00 0.00 H HETATM 75 H22 UNL 1 0.545 -1.763 0.603 1.00 0.00 H HETATM 76 H23 UNL 1 0.688 -4.234 -1.020 1.00 0.00 H HETATM 77 H24 UNL 1 1.438 -3.927 0.651 1.00 0.00 H HETATM 78 H25 UNL 1 2.325 -3.564 -0.849 1.00 0.00 H HETATM 79 H26 UNL 1 -0.923 -1.573 -1.816 1.00 0.00 H HETATM 80 H27 UNL 1 -0.921 -4.376 0.816 1.00 0.00 H HETATM 81 H28 UNL 1 -2.996 -5.063 1.783 1.00 0.00 H HETATM 82 H29 UNL 1 -3.954 -4.369 0.477 1.00 0.00 H HETATM 83 H30 UNL 1 -3.478 -7.933 0.462 1.00 0.00 H HETATM 84 H31 UNL 1 -4.457 -6.980 -0.725 1.00 0.00 H HETATM 85 H32 UNL 1 -1.415 -2.943 2.488 1.00 0.00 H HETATM 86 H33 UNL 1 -4.776 -2.288 1.575 1.00 0.00 H HETATM 87 H34 UNL 1 -4.454 -2.447 -0.804 1.00 0.00 H HETATM 88 H35 UNL 1 -4.099 -0.643 -0.922 1.00 0.00 H HETATM 89 H36 UNL 1 -6.338 -0.434 -0.942 1.00 0.00 H HETATM 90 H37 UNL 1 -6.623 -2.086 -0.387 1.00 0.00 H HETATM 91 H38 UNL 1 -7.032 -0.055 1.386 1.00 0.00 H HETATM 92 H39 UNL 1 -6.273 -1.654 1.842 1.00 0.00 H HETATM 93 H40 UNL 1 -3.854 3.158 1.489 1.00 0.00 H HETATM 94 H41 UNL 1 -4.158 1.739 -1.112 1.00 0.00 H HETATM 95 H42 UNL 1 -6.394 3.558 -0.281 1.00 0.00 H HETATM 96 H43 UNL 1 -6.317 2.154 0.787 1.00 0.00 H HETATM 97 H44 UNL 1 -6.422 1.962 -1.047 1.00 0.00 H HETATM 98 H45 UNL 1 -4.377 3.860 -1.781 1.00 0.00 H HETATM 99 H46 UNL 1 -1.791 2.159 1.678 1.00 0.00 H HETATM 100 H47 UNL 1 -2.198 2.521 -2.332 1.00 0.00 H HETATM 101 H48 UNL 1 -1.458 3.853 -1.386 1.00 0.00 H HETATM 102 H49 UNL 1 -0.157 1.849 -3.104 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 4 57 CONECT 3 58 59 60 CONECT 4 5 61 62 CONECT 5 6 52 63 CONECT 6 7 64 CONECT 7 8 8 9 CONECT 9 10 20 65 CONECT 10 11 66 67 CONECT 11 12 12 19 CONECT 12 13 68 CONECT 13 14 69 CONECT 14 15 15 19 CONECT 15 16 70 CONECT 16 17 17 71 CONECT 17 18 72 CONECT 18 19 19 73 CONECT 20 21 74 CONECT 21 22 22 23 CONECT 23 24 25 75 CONECT 24 76 77 78 CONECT 25 26 79 CONECT 26 27 27 28 CONECT 28 29 33 80 CONECT 29 30 81 82 CONECT 30 31 32 32 CONECT 31 83 84 CONECT 33 34 85 CONECT 34 35 35 36 CONECT 36 37 40 86 CONECT 37 38 87 88 CONECT 38 39 89 90 CONECT 39 40 91 92 CONECT 40 41 CONECT 41 42 42 43 CONECT 43 44 47 93 CONECT 44 45 46 94 CONECT 45 95 96 97 CONECT 46 98 CONECT 47 48 99 CONECT 48 49 49 50 CONECT 50 51 100 101 CONECT 51 52 102 CONECT 52 53 53 END