COMPND HMDB0032114 HETATM 1 C1 UNL 1 5.101 0.687 -0.225 1.00 0.00 C HETATM 2 N1 UNL 1 3.945 1.225 0.466 1.00 0.00 N HETATM 3 C2 UNL 1 4.235 2.137 1.422 1.00 0.00 C HETATM 4 C3 UNL 1 5.451 2.844 1.469 1.00 0.00 C HETATM 5 O1 UNL 1 6.438 2.611 0.530 1.00 0.00 O HETATM 6 C4 UNL 1 5.702 3.796 2.437 1.00 0.00 C HETATM 7 C5 UNL 1 4.744 4.075 3.388 1.00 0.00 C HETATM 8 C6 UNL 1 3.553 3.384 3.336 1.00 0.00 C HETATM 9 C7 UNL 1 3.269 2.428 2.382 1.00 0.00 C HETATM 10 C8 UNL 1 2.040 1.817 2.377 1.00 0.00 C HETATM 11 O2 UNL 1 1.177 2.088 3.261 1.00 0.00 O HETATM 12 C9 UNL 1 1.752 0.912 1.410 1.00 0.00 C HETATM 13 C10 UNL 1 0.523 0.253 1.375 1.00 0.00 C HETATM 14 O3 UNL 1 -0.447 0.493 2.299 1.00 0.00 O HETATM 15 C11 UNL 1 0.224 -0.690 0.385 1.00 0.00 C HETATM 16 C12 UNL 1 -1.022 -1.464 0.387 1.00 0.00 C HETATM 17 C13 UNL 1 -0.928 -2.935 -0.036 1.00 0.00 C HETATM 18 C14 UNL 1 -1.628 -3.759 1.067 1.00 0.00 C HETATM 19 C15 UNL 1 -0.696 -4.781 1.666 1.00 0.00 C HETATM 20 C16 UNL 1 -2.803 -4.486 0.474 1.00 0.00 C HETATM 21 O4 UNL 1 -2.096 -2.925 2.113 1.00 0.00 O HETATM 22 C17 UNL 1 -2.882 -1.802 1.873 1.00 0.00 C HETATM 23 C18 UNL 1 -4.012 -1.417 2.500 1.00 0.00 C HETATM 24 C19 UNL 1 -4.641 -0.272 2.097 1.00 0.00 C HETATM 25 O5 UNL 1 -5.800 0.114 2.756 1.00 0.00 O HETATM 26 C20 UNL 1 -4.147 0.490 1.063 1.00 0.00 C HETATM 27 C21 UNL 1 -4.805 1.622 0.682 1.00 0.00 C HETATM 28 O6 UNL 1 -5.863 1.929 1.329 1.00 0.00 O HETATM 29 C22 UNL 1 -4.343 2.380 -0.344 1.00 0.00 C HETATM 30 C23 UNL 1 -5.002 3.523 -0.695 1.00 0.00 C HETATM 31 C24 UNL 1 -4.492 4.266 -1.716 1.00 0.00 C HETATM 32 C25 UNL 1 -3.349 3.891 -2.384 1.00 0.00 C HETATM 33 C26 UNL 1 -2.674 2.719 -2.023 1.00 0.00 C HETATM 34 O7 UNL 1 -1.563 2.416 -2.711 1.00 0.00 O HETATM 35 C27 UNL 1 -3.188 1.968 -0.996 1.00 0.00 C HETATM 36 N2 UNL 1 -2.504 0.828 -0.636 1.00 0.00 N HETATM 37 C28 UNL 1 -1.494 0.294 -1.471 1.00 0.00 C HETATM 38 C29 UNL 1 -2.980 0.113 0.390 1.00 0.00 C HETATM 39 C30 UNL 1 -2.329 -1.019 0.785 1.00 0.00 C HETATM 40 C31 UNL 1 1.168 -0.951 -0.561 1.00 0.00 C HETATM 41 C32 UNL 1 2.403 -0.296 -0.542 1.00 0.00 C HETATM 42 C33 UNL 1 2.737 0.633 0.443 1.00 0.00 C HETATM 43 C34 UNL 1 3.272 -0.397 -1.684 1.00 0.00 C HETATM 44 C35 UNL 1 2.883 -1.141 -2.753 1.00 0.00 C HETATM 45 C36 UNL 1 1.616 -1.852 -2.800 1.00 0.00 C HETATM 46 C37 UNL 1 0.709 -1.132 -3.801 1.00 0.00 C HETATM 47 C38 UNL 1 1.824 -3.251 -3.349 1.00 0.00 C HETATM 48 O8 UNL 1 0.961 -1.864 -1.576 1.00 0.00 O HETATM 49 H1 UNL 1 6.007 0.763 0.536 1.00 0.00 H HETATM 50 H2 UNL 1 5.634 1.242 -0.961 1.00 0.00 H HETATM 51 H3 UNL 1 5.066 -0.450 -0.308 1.00 0.00 H HETATM 52 H4 UNL 1 7.313 3.079 0.514 1.00 0.00 H HETATM 53 H5 UNL 1 6.663 4.299 2.412 1.00 0.00 H HETATM 54 H6 UNL 1 4.937 4.822 4.154 1.00 0.00 H HETATM 55 H7 UNL 1 2.799 3.601 4.080 1.00 0.00 H HETATM 56 H8 UNL 1 -0.646 1.000 3.063 1.00 0.00 H HETATM 57 H9 UNL 1 -0.693 -1.813 1.471 1.00 0.00 H HETATM 58 H10 UNL 1 0.113 -3.302 -0.016 1.00 0.00 H HETATM 59 H11 UNL 1 -1.349 -3.148 -1.008 1.00 0.00 H HETATM 60 H12 UNL 1 -0.228 -4.427 2.608 1.00 0.00 H HETATM 61 H13 UNL 1 -1.181 -5.762 1.806 1.00 0.00 H HETATM 62 H14 UNL 1 0.139 -4.955 0.928 1.00 0.00 H HETATM 63 H15 UNL 1 -3.628 -3.796 0.188 1.00 0.00 H HETATM 64 H16 UNL 1 -3.229 -5.192 1.212 1.00 0.00 H HETATM 65 H17 UNL 1 -2.519 -5.101 -0.407 1.00 0.00 H HETATM 66 H18 UNL 1 -4.382 -2.042 3.312 1.00 0.00 H HETATM 67 H19 UNL 1 -6.217 -0.378 3.508 1.00 0.00 H HETATM 68 H20 UNL 1 -5.901 3.789 -0.146 1.00 0.00 H HETATM 69 H21 UNL 1 -5.020 5.174 -1.993 1.00 0.00 H HETATM 70 H22 UNL 1 -2.987 4.524 -3.191 1.00 0.00 H HETATM 71 H23 UNL 1 -1.175 2.960 -3.468 1.00 0.00 H HETATM 72 H24 UNL 1 -1.569 -0.834 -1.681 1.00 0.00 H HETATM 73 H25 UNL 1 -0.607 0.773 -1.755 1.00 0.00 H HETATM 74 H26 UNL 1 -2.070 0.411 -2.515 1.00 0.00 H HETATM 75 H27 UNL 1 4.134 0.130 -1.843 1.00 0.00 H HETATM 76 H28 UNL 1 3.533 -1.217 -3.609 1.00 0.00 H HETATM 77 H29 UNL 1 0.794 -0.034 -3.709 1.00 0.00 H HETATM 78 H30 UNL 1 0.975 -1.429 -4.848 1.00 0.00 H HETATM 79 H31 UNL 1 -0.332 -1.485 -3.648 1.00 0.00 H HETATM 80 H32 UNL 1 2.681 -3.751 -2.893 1.00 0.00 H HETATM 81 H33 UNL 1 0.881 -3.816 -3.210 1.00 0.00 H HETATM 82 H34 UNL 1 2.024 -3.138 -4.442 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 42 CONECT 3 4 4 9 CONECT 4 5 6 CONECT 5 52 CONECT 6 7 7 53 CONECT 7 8 54 CONECT 8 9 9 55 CONECT 9 10 CONECT 10 11 11 12 CONECT 12 13 13 42 CONECT 13 14 15 CONECT 14 56 CONECT 15 16 40 40 CONECT 16 17 39 57 CONECT 17 18 58 59 CONECT 18 19 20 21 CONECT 19 60 61 62 CONECT 20 63 64 65 CONECT 21 22 CONECT 22 23 23 39 CONECT 23 24 66 CONECT 24 25 26 26 CONECT 25 67 CONECT 26 27 38 CONECT 27 28 28 29 CONECT 29 30 30 35 CONECT 30 31 68 CONECT 31 32 32 69 CONECT 32 33 70 CONECT 33 34 35 35 CONECT 34 71 CONECT 35 36 CONECT 36 37 38 CONECT 37 72 73 74 CONECT 38 39 39 CONECT 40 41 48 CONECT 41 42 42 43 CONECT 43 44 44 75 CONECT 44 45 76 CONECT 45 46 47 48 CONECT 46 77 78 79 CONECT 47 80 81 82 END