COMPND HMDB0255371 HETATM 1 N1 UNL 1 0.869 0.598 -2.558 1.00 0.00 N HETATM 2 C1 UNL 1 1.402 0.393 -1.205 1.00 0.00 C HETATM 3 C2 UNL 1 0.284 0.877 -0.259 1.00 0.00 C HETATM 4 S1 UNL 1 -1.238 -0.042 -0.461 1.00 0.00 S HETATM 5 S2 UNL 1 -1.070 -2.054 0.121 1.00 0.00 S HETATM 6 C3 UNL 1 -1.441 -2.343 1.828 1.00 0.00 C HETATM 7 C4 UNL 1 -2.873 -2.195 2.258 1.00 0.00 C HETATM 8 N2 UNL 1 -2.817 -2.486 3.732 1.00 0.00 N HETATM 9 C5 UNL 1 -3.429 -0.855 2.054 1.00 0.00 C HETATM 10 O1 UNL 1 -3.124 0.029 2.888 1.00 0.00 O HETATM 11 N3 UNL 1 -4.290 -0.522 0.976 1.00 0.00 N HETATM 12 C6 UNL 1 -4.738 0.826 0.921 1.00 0.00 C HETATM 13 C7 UNL 1 -5.620 1.211 1.936 1.00 0.00 C HETATM 14 C8 UNL 1 -6.127 2.498 2.002 1.00 0.00 C HETATM 15 C9 UNL 1 -5.768 3.433 1.061 1.00 0.00 C HETATM 16 C10 UNL 1 -6.263 4.723 1.113 1.00 0.00 C HETATM 17 C11 UNL 1 -5.901 5.662 0.169 1.00 0.00 C HETATM 18 C12 UNL 1 -5.036 5.300 -0.834 1.00 0.00 C HETATM 19 C13 UNL 1 -4.549 4.004 -0.872 1.00 0.00 C HETATM 20 C14 UNL 1 -4.910 3.071 0.069 1.00 0.00 C HETATM 21 C15 UNL 1 -4.399 1.769 0.003 1.00 0.00 C HETATM 22 C16 UNL 1 -4.722 -1.498 0.028 1.00 0.00 C HETATM 23 C17 UNL 1 -4.417 -1.458 -1.303 1.00 0.00 C HETATM 24 C18 UNL 1 -4.877 -2.462 -2.173 1.00 0.00 C HETATM 25 C19 UNL 1 -5.645 -3.512 -1.723 1.00 0.00 C HETATM 26 C20 UNL 1 -6.095 -4.507 -2.593 1.00 0.00 C HETATM 27 C21 UNL 1 -6.860 -5.565 -2.148 1.00 0.00 C HETATM 28 C22 UNL 1 -7.165 -5.599 -0.803 1.00 0.00 C HETATM 29 C23 UNL 1 -6.724 -4.618 0.066 1.00 0.00 C HETATM 30 C24 UNL 1 -5.955 -3.556 -0.382 1.00 0.00 C HETATM 31 C25 UNL 1 -5.502 -2.570 0.469 1.00 0.00 C HETATM 32 C26 UNL 1 2.584 1.271 -1.036 1.00 0.00 C HETATM 33 O2 UNL 1 2.493 2.407 -1.647 1.00 0.00 O HETATM 34 N4 UNL 1 3.735 0.960 -0.295 1.00 0.00 N HETATM 35 C27 UNL 1 4.750 1.987 -0.204 1.00 0.00 C HETATM 36 C28 UNL 1 4.910 2.811 0.861 1.00 0.00 C HETATM 37 C29 UNL 1 5.936 3.761 0.825 1.00 0.00 C HETATM 38 C30 UNL 1 6.782 3.875 -0.266 1.00 0.00 C HETATM 39 C31 UNL 1 7.805 4.822 -0.298 1.00 0.00 C HETATM 40 C32 UNL 1 8.651 4.938 -1.380 1.00 0.00 C HETATM 41 C33 UNL 1 8.484 4.090 -2.473 1.00 0.00 C HETATM 42 C34 UNL 1 7.463 3.164 -2.411 1.00 0.00 C HETATM 43 C35 UNL 1 6.610 3.033 -1.341 1.00 0.00 C HETATM 44 C36 UNL 1 5.595 2.098 -1.299 1.00 0.00 C HETATM 45 C37 UNL 1 4.072 -0.255 0.344 1.00 0.00 C HETATM 46 C38 UNL 1 3.304 -0.797 1.337 1.00 0.00 C HETATM 47 C39 UNL 1 3.708 -1.989 1.914 1.00 0.00 C HETATM 48 C40 UNL 1 4.859 -2.626 1.507 1.00 0.00 C HETATM 49 C41 UNL 1 5.273 -3.825 2.089 1.00 0.00 C HETATM 50 C42 UNL 1 6.423 -4.473 1.699 1.00 0.00 C HETATM 51 C43 UNL 1 7.189 -3.911 0.695 1.00 0.00 C HETATM 52 C44 UNL 1 6.827 -2.731 0.086 1.00 0.00 C HETATM 53 C45 UNL 1 5.663 -2.109 0.507 1.00 0.00 C HETATM 54 C46 UNL 1 5.248 -0.931 -0.053 1.00 0.00 C HETATM 55 H1 UNL 1 0.575 -0.295 -2.997 1.00 0.00 H HETATM 56 H2 UNL 1 1.640 0.989 -3.145 1.00 0.00 H HETATM 57 H3 UNL 1 1.609 -0.671 -1.094 1.00 0.00 H HETATM 58 H4 UNL 1 0.122 1.983 -0.450 1.00 0.00 H HETATM 59 H5 UNL 1 0.640 0.812 0.767 1.00 0.00 H HETATM 60 H6 UNL 1 -1.078 -3.377 2.111 1.00 0.00 H HETATM 61 H7 UNL 1 -0.783 -1.660 2.445 1.00 0.00 H HETATM 62 H8 UNL 1 -3.483 -3.029 1.866 1.00 0.00 H HETATM 63 H9 UNL 1 -2.559 -1.600 4.233 1.00 0.00 H HETATM 64 H10 UNL 1 -3.762 -2.829 4.033 1.00 0.00 H HETATM 65 H11 UNL 1 -5.927 0.496 2.699 1.00 0.00 H HETATM 66 H12 UNL 1 -6.803 2.804 2.773 1.00 0.00 H HETATM 67 H13 UNL 1 -6.939 5.023 1.889 1.00 0.00 H HETATM 68 H14 UNL 1 -6.285 6.690 0.196 1.00 0.00 H HETATM 69 H15 UNL 1 -4.756 6.050 -1.575 1.00 0.00 H HETATM 70 H16 UNL 1 -3.869 3.695 -1.649 1.00 0.00 H HETATM 71 H17 UNL 1 -3.728 1.507 -0.787 1.00 0.00 H HETATM 72 H18 UNL 1 -3.819 -0.651 -1.716 1.00 0.00 H HETATM 73 H19 UNL 1 -4.635 -2.432 -3.238 1.00 0.00 H HETATM 74 H20 UNL 1 -5.832 -4.445 -3.657 1.00 0.00 H HETATM 75 H21 UNL 1 -7.200 -6.329 -2.844 1.00 0.00 H HETATM 76 H22 UNL 1 -7.767 -6.435 -0.464 1.00 0.00 H HETATM 77 H23 UNL 1 -6.966 -4.649 1.127 1.00 0.00 H HETATM 78 H24 UNL 1 -5.765 -2.619 1.507 1.00 0.00 H HETATM 79 H25 UNL 1 4.255 2.723 1.705 1.00 0.00 H HETATM 80 H26 UNL 1 6.100 4.433 1.644 1.00 0.00 H HETATM 81 H27 UNL 1 7.936 5.476 0.542 1.00 0.00 H HETATM 82 H28 UNL 1 9.451 5.667 -1.420 1.00 0.00 H HETATM 83 H29 UNL 1 9.147 4.174 -3.333 1.00 0.00 H HETATM 84 H30 UNL 1 7.344 2.514 -3.263 1.00 0.00 H HETATM 85 H31 UNL 1 5.498 1.459 -2.171 1.00 0.00 H HETATM 86 H32 UNL 1 2.382 -0.313 1.697 1.00 0.00 H HETATM 87 H33 UNL 1 3.113 -2.456 2.715 1.00 0.00 H HETATM 88 H34 UNL 1 4.646 -4.248 2.881 1.00 0.00 H HETATM 89 H35 UNL 1 6.737 -5.419 2.168 1.00 0.00 H HETATM 90 H36 UNL 1 8.106 -4.383 0.350 1.00 0.00 H HETATM 91 H37 UNL 1 7.434 -2.280 -0.714 1.00 0.00 H HETATM 92 H38 UNL 1 5.862 -0.498 -0.845 1.00 0.00 H CONECT 1 2 55 56 CONECT 2 3 32 57 CONECT 3 4 58 59 CONECT 4 5 CONECT 5 6 CONECT 6 7 60 61 CONECT 7 8 9 62 CONECT 8 63 64 CONECT 9 10 10 11 CONECT 11 12 22 CONECT 12 13 13 21 CONECT 13 14 65 CONECT 14 15 15 66 CONECT 15 16 20 CONECT 16 17 17 67 CONECT 17 18 68 CONECT 18 19 19 69 CONECT 19 20 70 CONECT 20 21 21 CONECT 21 71 CONECT 22 23 23 31 CONECT 23 24 72 CONECT 24 25 25 73 CONECT 25 26 30 CONECT 26 27 27 74 CONECT 27 28 75 CONECT 28 29 29 76 CONECT 29 30 77 CONECT 30 31 31 CONECT 31 78 CONECT 32 33 33 34 CONECT 34 35 45 CONECT 35 36 36 44 CONECT 36 37 79 CONECT 37 38 38 80 CONECT 38 39 43 CONECT 39 40 40 81 CONECT 40 41 82 CONECT 41 42 42 83 CONECT 42 43 84 CONECT 43 44 44 CONECT 44 85 CONECT 45 46 46 54 CONECT 46 47 86 CONECT 47 48 48 87 CONECT 48 49 53 CONECT 49 50 50 88 CONECT 50 51 89 CONECT 51 52 52 90 CONECT 52 53 91 CONECT 53 54 54 CONECT 54 92 END