COMPND HMDB0040521 HETATM 1 O1 UNL 1 4.135 -3.066 -1.877 1.00 0.00 O HETATM 2 C1 UNL 1 3.986 -1.957 -1.187 1.00 0.00 C HETATM 3 C2 UNL 1 2.687 -1.789 -0.606 1.00 0.00 C HETATM 4 C3 UNL 1 2.207 -0.832 0.121 1.00 0.00 C HETATM 5 C4 UNL 1 0.848 -0.707 0.698 1.00 0.00 C HETATM 6 C5 UNL 1 0.040 0.246 -0.196 1.00 0.00 C HETATM 7 C6 UNL 1 -0.196 1.586 0.405 1.00 0.00 C HETATM 8 C7 UNL 1 -0.146 2.624 -0.405 1.00 0.00 C HETATM 9 C8 UNL 1 -0.349 4.002 0.000 1.00 0.00 C HETATM 10 C9 UNL 1 -0.614 4.281 1.320 1.00 0.00 C HETATM 11 C10 UNL 1 -0.810 5.616 1.703 1.00 0.00 C HETATM 12 C11 UNL 1 -0.740 6.627 0.792 1.00 0.00 C HETATM 13 C12 UNL 1 -0.472 6.333 -0.536 1.00 0.00 C HETATM 14 C13 UNL 1 -0.277 5.039 -0.942 1.00 0.00 C HETATM 15 O2 UNL 1 -0.450 7.512 -1.277 1.00 0.00 O HETATM 16 C14 UNL 1 -0.738 8.584 -0.428 1.00 0.00 C HETATM 17 O3 UNL 1 -0.883 7.996 0.865 1.00 0.00 O HETATM 18 C15 UNL 1 -1.133 -0.685 -0.024 1.00 0.00 C HETATM 19 C16 UNL 1 -1.805 -1.042 -1.317 1.00 0.00 C HETATM 20 C17 UNL 1 -3.118 -1.136 -1.335 1.00 0.00 C HETATM 21 C18 UNL 1 -3.896 -1.471 -2.507 1.00 0.00 C HETATM 22 C19 UNL 1 -3.300 -1.718 -3.702 1.00 0.00 C HETATM 23 C20 UNL 1 -4.121 -2.037 -4.794 1.00 0.00 C HETATM 24 C21 UNL 1 -5.493 -2.099 -4.656 1.00 0.00 C HETATM 25 C22 UNL 1 -6.079 -1.848 -3.449 1.00 0.00 C HETATM 26 C23 UNL 1 -5.287 -1.538 -2.387 1.00 0.00 C HETATM 27 O4 UNL 1 -7.451 -1.979 -3.595 1.00 0.00 O HETATM 28 C24 UNL 1 -7.657 -2.719 -4.808 1.00 0.00 C HETATM 29 O5 UNL 1 -6.523 -2.387 -5.559 1.00 0.00 O HETATM 30 C25 UNL 1 -0.169 -1.729 0.469 1.00 0.00 C HETATM 31 C26 UNL 1 -0.733 -2.533 1.540 1.00 0.00 C HETATM 32 O6 UNL 1 -0.938 -3.782 1.206 1.00 0.00 O HETATM 33 N1 UNL 1 -1.098 -2.229 2.843 1.00 0.00 N HETATM 34 C27 UNL 1 -0.939 -0.957 3.453 1.00 0.00 C HETATM 35 C28 UNL 1 -1.847 -0.755 4.655 1.00 0.00 C HETATM 36 C29 UNL 1 -1.883 -1.897 5.594 1.00 0.00 C HETATM 37 C30 UNL 1 -1.279 -3.169 5.100 1.00 0.00 C HETATM 38 C31 UNL 1 -1.698 -3.332 3.642 1.00 0.00 C HETATM 39 N2 UNL 1 5.124 -1.167 -1.161 1.00 0.00 N HETATM 40 C32 UNL 1 6.326 -1.636 -1.878 1.00 0.00 C HETATM 41 C33 UNL 1 7.556 -1.553 -1.022 1.00 0.00 C HETATM 42 C34 UNL 1 7.557 -0.392 -0.069 1.00 0.00 C HETATM 43 C35 UNL 1 6.645 0.675 -0.674 1.00 0.00 C HETATM 44 C36 UNL 1 5.210 0.091 -0.474 1.00 0.00 C HETATM 45 H1 UNL 1 1.956 -2.612 -0.795 1.00 0.00 H HETATM 46 H2 UNL 1 2.869 -0.005 0.341 1.00 0.00 H HETATM 47 H3 UNL 1 0.964 -0.304 1.733 1.00 0.00 H HETATM 48 H4 UNL 1 0.392 0.289 -1.225 1.00 0.00 H HETATM 49 H5 UNL 1 -0.397 1.742 1.434 1.00 0.00 H HETATM 50 H6 UNL 1 0.066 2.453 -1.484 1.00 0.00 H HETATM 51 H7 UNL 1 -0.686 3.539 2.104 1.00 0.00 H HETATM 52 H8 UNL 1 -1.016 5.823 2.736 1.00 0.00 H HETATM 53 H9 UNL 1 -0.066 4.760 -1.964 1.00 0.00 H HETATM 54 H10 UNL 1 0.108 9.324 -0.420 1.00 0.00 H HETATM 55 H11 UNL 1 -1.690 9.063 -0.739 1.00 0.00 H HETATM 56 H12 UNL 1 -1.843 -0.304 0.707 1.00 0.00 H HETATM 57 H13 UNL 1 -1.240 -1.215 -2.196 1.00 0.00 H HETATM 58 H14 UNL 1 -3.646 -0.943 -0.383 1.00 0.00 H HETATM 59 H15 UNL 1 -2.249 -1.675 -3.829 1.00 0.00 H HETATM 60 H16 UNL 1 -3.664 -2.233 -5.741 1.00 0.00 H HETATM 61 H17 UNL 1 -5.750 -1.339 -1.424 1.00 0.00 H HETATM 62 H18 UNL 1 -8.553 -2.336 -5.305 1.00 0.00 H HETATM 63 H19 UNL 1 -7.717 -3.785 -4.533 1.00 0.00 H HETATM 64 H20 UNL 1 0.088 -2.368 -0.436 1.00 0.00 H HETATM 65 H21 UNL 1 0.119 -0.920 3.852 1.00 0.00 H HETATM 66 H22 UNL 1 -1.096 -0.070 2.833 1.00 0.00 H HETATM 67 H23 UNL 1 -2.874 -0.483 4.335 1.00 0.00 H HETATM 68 H24 UNL 1 -1.444 0.148 5.192 1.00 0.00 H HETATM 69 H25 UNL 1 -2.951 -2.125 5.874 1.00 0.00 H HETATM 70 H26 UNL 1 -1.397 -1.647 6.573 1.00 0.00 H HETATM 71 H27 UNL 1 -0.174 -3.188 5.201 1.00 0.00 H HETATM 72 H28 UNL 1 -1.746 -4.015 5.643 1.00 0.00 H HETATM 73 H29 UNL 1 -2.790 -3.136 3.611 1.00 0.00 H HETATM 74 H30 UNL 1 -1.443 -4.306 3.229 1.00 0.00 H HETATM 75 H31 UNL 1 6.167 -2.684 -2.194 1.00 0.00 H HETATM 76 H32 UNL 1 6.429 -1.034 -2.807 1.00 0.00 H HETATM 77 H33 UNL 1 8.422 -1.425 -1.709 1.00 0.00 H HETATM 78 H34 UNL 1 7.760 -2.525 -0.489 1.00 0.00 H HETATM 79 H35 UNL 1 8.581 -0.013 0.037 1.00 0.00 H HETATM 80 H36 UNL 1 7.144 -0.710 0.921 1.00 0.00 H HETATM 81 H37 UNL 1 6.793 0.717 -1.752 1.00 0.00 H HETATM 82 H38 UNL 1 6.683 1.622 -0.139 1.00 0.00 H HETATM 83 H39 UNL 1 5.135 0.015 0.619 1.00 0.00 H HETATM 84 H40 UNL 1 4.556 0.835 -0.955 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 39 CONECT 3 4 4 45 CONECT 4 5 46 CONECT 5 6 30 47 CONECT 6 7 18 48 CONECT 7 8 8 49 CONECT 8 9 50 CONECT 9 10 10 14 CONECT 10 11 51 CONECT 11 12 12 52 CONECT 12 13 17 CONECT 13 14 14 15 CONECT 14 53 CONECT 15 16 CONECT 16 17 54 55 CONECT 18 19 30 56 CONECT 19 20 20 57 CONECT 20 21 58 CONECT 21 22 22 26 CONECT 22 23 59 CONECT 23 24 24 60 CONECT 24 25 29 CONECT 25 26 26 27 CONECT 26 61 CONECT 27 28 CONECT 28 29 62 63 CONECT 30 31 64 CONECT 31 32 32 33 CONECT 33 34 38 CONECT 34 35 65 66 CONECT 35 36 67 68 CONECT 36 37 69 70 CONECT 37 38 71 72 CONECT 38 73 74 CONECT 39 40 44 CONECT 40 41 75 76 CONECT 41 42 77 78 CONECT 42 43 79 80 CONECT 43 44 81 82 CONECT 44 83 84 END