COMPND HMDB0031996 HETATM 1 O1 UNL 1 -8.643 0.674 3.152 1.00 0.00 O HETATM 2 C1 UNL 1 -7.932 1.175 2.259 1.00 0.00 C HETATM 3 C2 UNL 1 -6.726 0.407 1.813 1.00 0.00 C HETATM 4 C3 UNL 1 -6.334 0.839 0.414 1.00 0.00 C HETATM 5 C4 UNL 1 -5.115 0.191 -0.074 1.00 0.00 C HETATM 6 C5 UNL 1 -4.508 -0.861 0.568 1.00 0.00 C HETATM 7 C6 UNL 1 -3.352 -1.446 0.034 1.00 0.00 C HETATM 8 C7 UNL 1 -2.795 -1.003 -1.124 1.00 0.00 C HETATM 9 O2 UNL 1 -1.681 -1.538 -1.687 1.00 0.00 O HETATM 10 C8 UNL 1 -0.927 -2.601 -1.161 1.00 0.00 C HETATM 11 O3 UNL 1 -1.525 -3.765 -1.726 1.00 0.00 O HETATM 12 C9 UNL 1 -1.063 -4.896 -1.054 1.00 0.00 C HETATM 13 C10 UNL 1 -1.851 -6.078 -1.560 1.00 0.00 C HETATM 14 O4 UNL 1 -1.495 -7.277 -0.973 1.00 0.00 O HETATM 15 C11 UNL 1 0.407 -4.990 -1.290 1.00 0.00 C HETATM 16 O5 UNL 1 0.805 -6.244 -1.746 1.00 0.00 O HETATM 17 C12 UNL 1 0.844 -3.904 -2.229 1.00 0.00 C HETATM 18 O6 UNL 1 0.075 -3.954 -3.386 1.00 0.00 O HETATM 19 C13 UNL 1 0.521 -2.560 -1.546 1.00 0.00 C HETATM 20 O7 UNL 1 1.343 -2.420 -0.431 1.00 0.00 O HETATM 21 C14 UNL 1 2.185 -1.333 -0.648 1.00 0.00 C HETATM 22 O8 UNL 1 3.515 -1.774 -0.559 1.00 0.00 O HETATM 23 C15 UNL 1 4.296 -0.656 -0.447 1.00 0.00 C HETATM 24 C16 UNL 1 3.452 0.463 0.145 1.00 0.00 C HETATM 25 O9 UNL 1 3.194 1.344 -0.868 1.00 0.00 O HETATM 26 C17 UNL 1 4.058 1.016 1.387 1.00 0.00 C HETATM 27 O10 UNL 1 5.299 1.574 1.156 1.00 0.00 O HETATM 28 C18 UNL 1 5.564 2.659 0.387 1.00 0.00 C HETATM 29 O11 UNL 1 4.642 3.274 -0.193 1.00 0.00 O HETATM 30 C19 UNL 1 6.946 3.161 0.203 1.00 0.00 C HETATM 31 C20 UNL 1 7.344 4.254 -0.529 1.00 0.00 C HETATM 32 N1 UNL 1 8.699 4.379 -0.450 1.00 0.00 N HETATM 33 C21 UNL 1 9.195 3.373 0.329 1.00 0.00 C HETATM 34 C22 UNL 1 10.478 3.062 0.709 1.00 0.00 C HETATM 35 C23 UNL 1 10.708 1.971 1.518 1.00 0.00 C HETATM 36 C24 UNL 1 9.618 1.224 1.918 1.00 0.00 C HETATM 37 C25 UNL 1 8.343 1.543 1.533 1.00 0.00 C HETATM 38 C26 UNL 1 8.103 2.629 0.726 1.00 0.00 C HETATM 39 C27 UNL 1 2.152 -0.297 0.438 1.00 0.00 C HETATM 40 O12 UNL 1 2.208 -0.936 1.663 1.00 0.00 O HETATM 41 C28 UNL 1 -3.418 0.066 -1.767 1.00 0.00 C HETATM 42 C29 UNL 1 -4.555 0.659 -1.262 1.00 0.00 C HETATM 43 O13 UNL 1 -6.324 2.256 0.342 1.00 0.00 O HETATM 44 C30 UNL 1 -7.454 2.990 0.718 1.00 0.00 C HETATM 45 C31 UNL 1 -7.782 4.216 0.168 1.00 0.00 C HETATM 46 C32 UNL 1 -8.919 4.915 0.572 1.00 0.00 C HETATM 47 O14 UNL 1 -9.169 6.140 -0.034 1.00 0.00 O HETATM 48 C33 UNL 1 -9.724 4.370 1.533 1.00 0.00 C HETATM 49 C34 UNL 1 -9.390 3.125 2.090 1.00 0.00 C HETATM 50 C35 UNL 1 -8.267 2.456 1.679 1.00 0.00 C HETATM 51 H1 UNL 1 -5.901 0.664 2.488 1.00 0.00 H HETATM 52 H2 UNL 1 -6.948 -0.652 1.909 1.00 0.00 H HETATM 53 H3 UNL 1 -7.174 0.499 -0.256 1.00 0.00 H HETATM 54 H4 UNL 1 -4.912 -1.253 1.493 1.00 0.00 H HETATM 55 H5 UNL 1 -2.891 -2.288 0.560 1.00 0.00 H HETATM 56 H6 UNL 1 -1.089 -2.729 -0.055 1.00 0.00 H HETATM 57 H7 UNL 1 -1.292 -4.715 0.026 1.00 0.00 H HETATM 58 H8 UNL 1 -2.929 -5.845 -1.397 1.00 0.00 H HETATM 59 H9 UNL 1 -1.734 -6.193 -2.655 1.00 0.00 H HETATM 60 H10 UNL 1 -1.519 -8.040 -1.618 1.00 0.00 H HETATM 61 H11 UNL 1 0.930 -4.826 -0.310 1.00 0.00 H HETATM 62 H12 UNL 1 1.702 -6.475 -1.418 1.00 0.00 H HETATM 63 H13 UNL 1 1.903 -3.949 -2.516 1.00 0.00 H HETATM 64 H14 UNL 1 -0.281 -3.075 -3.631 1.00 0.00 H HETATM 65 H15 UNL 1 0.686 -1.763 -2.303 1.00 0.00 H HETATM 66 H16 UNL 1 2.004 -0.819 -1.616 1.00 0.00 H HETATM 67 H17 UNL 1 4.681 -0.382 -1.464 1.00 0.00 H HETATM 68 H18 UNL 1 5.150 -0.831 0.227 1.00 0.00 H HETATM 69 H19 UNL 1 3.557 1.059 -1.739 1.00 0.00 H HETATM 70 H20 UNL 1 3.387 1.860 1.725 1.00 0.00 H HETATM 71 H21 UNL 1 4.132 0.250 2.195 1.00 0.00 H HETATM 72 H22 UNL 1 6.695 4.905 -1.071 1.00 0.00 H HETATM 73 H23 UNL 1 9.229 5.139 -0.923 1.00 0.00 H HETATM 74 H24 UNL 1 11.312 3.667 0.376 1.00 0.00 H HETATM 75 H25 UNL 1 11.728 1.702 1.839 1.00 0.00 H HETATM 76 H26 UNL 1 9.760 0.370 2.553 1.00 0.00 H HETATM 77 H27 UNL 1 7.467 0.972 1.834 1.00 0.00 H HETATM 78 H28 UNL 1 1.281 0.390 0.363 1.00 0.00 H HETATM 79 H29 UNL 1 1.778 -0.442 2.401 1.00 0.00 H HETATM 80 H30 UNL 1 -2.986 0.427 -2.682 1.00 0.00 H HETATM 81 H31 UNL 1 -4.991 1.492 -1.818 1.00 0.00 H HETATM 82 H32 UNL 1 -7.125 4.606 -0.583 1.00 0.00 H HETATM 83 H33 UNL 1 -9.977 6.714 0.195 1.00 0.00 H HETATM 84 H34 UNL 1 -10.601 4.926 1.831 1.00 0.00 H HETATM 85 H35 UNL 1 -10.079 2.764 2.843 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 50 CONECT 3 4 51 52 CONECT 4 5 43 53 CONECT 5 6 6 42 CONECT 6 7 54 CONECT 7 8 8 55 CONECT 8 9 41 CONECT 9 10 CONECT 10 11 19 56 CONECT 11 12 CONECT 12 13 15 57 CONECT 13 14 58 59 CONECT 14 60 CONECT 15 16 17 61 CONECT 16 62 CONECT 17 18 19 63 CONECT 18 64 CONECT 19 20 65 CONECT 20 21 CONECT 21 22 39 66 CONECT 22 23 CONECT 23 24 67 68 CONECT 24 25 26 39 CONECT 25 69 CONECT 26 27 70 71 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 31 38 CONECT 31 32 72 CONECT 32 33 73 CONECT 33 34 34 38 CONECT 34 35 74 CONECT 35 36 36 75 CONECT 36 37 76 CONECT 37 38 38 77 CONECT 39 40 78 CONECT 40 79 CONECT 41 42 42 80 CONECT 42 81 CONECT 43 44 CONECT 44 45 45 50 CONECT 45 46 82 CONECT 46 47 48 48 CONECT 47 83 CONECT 48 49 84 CONECT 49 50 50 85 END