COMPND HMDB0249693 HETATM 1 C1 UNL 1 -12.985 1.132 -1.113 1.00 0.00 C HETATM 2 C2 UNL 1 -12.791 0.371 0.145 1.00 0.00 C HETATM 3 N1 UNL 1 -11.716 -0.575 0.176 1.00 0.00 N HETATM 4 C3 UNL 1 -11.852 -1.668 1.165 1.00 0.00 C HETATM 5 C4 UNL 1 -12.963 -2.615 0.871 1.00 0.00 C HETATM 6 C5 UNL 1 -10.449 -0.495 -0.455 1.00 0.00 C HETATM 7 C6 UNL 1 -10.107 -0.359 -1.764 1.00 0.00 C HETATM 8 C7 UNL 1 -8.756 -0.347 -2.063 1.00 0.00 C HETATM 9 C8 UNL 1 -7.736 -0.439 -1.183 1.00 0.00 C HETATM 10 C9 UNL 1 -6.394 -0.412 -1.220 1.00 0.00 C HETATM 11 C10 UNL 1 -5.980 -0.553 0.272 1.00 0.00 C HETATM 12 C11 UNL 1 -4.490 -0.488 0.257 1.00 0.00 C HETATM 13 O1 UNL 1 -3.582 -1.044 0.144 1.00 0.00 O HETATM 14 N2 UNL 1 -4.287 1.077 0.476 1.00 0.00 N HETATM 15 C12 UNL 1 -2.983 1.502 0.391 1.00 0.00 C HETATM 16 C13 UNL 1 -2.732 2.724 -0.233 1.00 0.00 C HETATM 17 C14 UNL 1 -1.426 3.169 -0.478 1.00 0.00 C HETATM 18 C15 UNL 1 -0.328 2.400 -0.136 1.00 0.00 C HETATM 19 N3 UNL 1 1.010 2.575 -0.334 1.00 0.00 N HETATM 20 C16 UNL 1 1.669 1.467 0.163 1.00 0.00 C HETATM 21 C17 UNL 1 3.056 1.176 0.031 1.00 0.00 C HETATM 22 O2 UNL 1 3.699 2.198 -0.755 1.00 0.00 O HETATM 23 N4 UNL 1 3.942 0.268 0.440 1.00 0.00 N HETATM 24 C18 UNL 1 3.654 -1.183 0.610 1.00 0.00 C HETATM 25 C19 UNL 1 4.670 -1.698 1.545 1.00 0.00 C HETATM 26 C20 UNL 1 5.437 -2.777 0.639 1.00 0.00 C HETATM 27 CL1 UNL 1 6.103 -1.704 -0.715 1.00 0.00 CL HETATM 28 C21 UNL 1 5.713 -0.564 1.616 1.00 0.00 C HETATM 29 C22 UNL 1 5.343 0.430 0.686 1.00 0.00 C HETATM 30 C23 UNL 1 6.285 1.295 0.208 1.00 0.00 C HETATM 31 C24 UNL 1 7.647 1.261 0.605 1.00 0.00 C HETATM 32 O3 UNL 1 8.652 1.922 0.239 1.00 0.00 O HETATM 33 C25 UNL 1 9.810 2.743 -0.110 1.00 0.00 C HETATM 34 O4 UNL 1 9.785 3.399 0.632 1.00 0.00 O HETATM 35 N5 UNL 1 9.970 1.832 -1.262 1.00 0.00 N HETATM 36 C26 UNL 1 10.172 1.068 -2.287 1.00 0.00 C HETATM 37 C27 UNL 1 8.849 0.142 -2.285 1.00 0.00 C HETATM 38 C28 UNL 1 8.630 -0.769 -3.250 1.00 0.00 C HETATM 39 C29 UNL 1 9.668 -0.893 -4.370 1.00 0.00 C HETATM 40 C30 UNL 1 10.655 -0.111 -4.271 1.00 0.00 C HETATM 41 C31 UNL 1 10.836 0.790 -3.262 1.00 0.00 C HETATM 42 C32 UNL 1 7.901 0.213 1.629 1.00 0.00 C HETATM 43 N6 UNL 1 8.997 -0.012 2.285 1.00 0.00 N HETATM 44 C33 UNL 1 8.883 -1.015 3.169 1.00 0.00 C HETATM 45 C34 UNL 1 7.533 -1.455 3.056 1.00 0.00 C HETATM 46 C35 UNL 1 6.824 -2.483 3.910 1.00 0.00 C HETATM 47 C36 UNL 1 6.982 -0.634 2.073 1.00 0.00 C HETATM 48 C37 UNL 1 0.688 0.636 0.665 1.00 0.00 C HETATM 49 C38 UNL 1 -0.584 1.230 0.466 1.00 0.00 C HETATM 50 C39 UNL 1 -1.779 0.793 0.745 1.00 0.00 C HETATM 51 O5 UNL 1 -6.965 -0.632 0.846 1.00 0.00 O HETATM 52 C40 UNL 1 -8.131 -0.583 0.160 1.00 0.00 C HETATM 53 C41 UNL 1 -9.432 -0.632 0.596 1.00 0.00 C HETATM 54 H1 UNL 1 -12.117 1.892 -1.176 1.00 0.00 H HETATM 55 H2 UNL 1 -13.953 1.666 -1.089 1.00 0.00 H HETATM 56 H3 UNL 1 -12.949 0.471 -2.032 1.00 0.00 H HETATM 57 H4 UNL 1 -12.401 1.180 0.962 1.00 0.00 H HETATM 58 H5 UNL 1 -13.697 -0.021 0.610 1.00 0.00 H HETATM 59 H6 UNL 1 -10.882 -2.250 1.176 1.00 0.00 H HETATM 60 H7 UNL 1 -11.885 -1.175 2.168 1.00 0.00 H HETATM 61 H8 UNL 1 -13.556 -2.212 0.036 1.00 0.00 H HETATM 62 H9 UNL 1 -12.602 -3.647 0.555 1.00 0.00 H HETATM 63 H10 UNL 1 -13.573 -2.806 1.796 1.00 0.00 H HETATM 64 H11 UNL 1 -10.888 -0.274 -2.521 1.00 0.00 H HETATM 65 H12 UNL 1 -8.411 -0.288 -3.125 1.00 0.00 H HETATM 66 H13 UNL 1 -5.670 -0.386 -1.978 1.00 0.00 H HETATM 67 H14 UNL 1 -5.108 1.578 0.734 1.00 0.00 H HETATM 68 H15 UNL 1 -3.585 3.299 -0.567 1.00 0.00 H HETATM 69 H16 UNL 1 -1.284 4.086 -0.979 1.00 0.00 H HETATM 70 H17 UNL 1 1.437 3.370 -0.794 1.00 0.00 H HETATM 71 H18 UNL 1 3.761 -1.628 -0.403 1.00 0.00 H HETATM 72 H19 UNL 1 2.634 -1.387 0.870 1.00 0.00 H HETATM 73 H20 UNL 1 4.436 -2.010 2.491 1.00 0.00 H HETATM 74 H21 UNL 1 6.293 -3.065 1.212 1.00 0.00 H HETATM 75 H22 UNL 1 4.747 -3.481 0.243 1.00 0.00 H HETATM 76 H23 UNL 1 6.057 2.056 -0.493 1.00 0.00 H HETATM 77 H24 UNL 1 11.178 2.423 -1.320 1.00 0.00 H HETATM 78 H25 UNL 1 8.180 0.288 -1.537 1.00 0.00 H HETATM 79 H26 UNL 1 7.886 -1.499 -3.317 1.00 0.00 H HETATM 80 H27 UNL 1 9.279 -1.669 -4.998 1.00 0.00 H HETATM 81 H28 UNL 1 11.472 -0.142 -5.069 1.00 0.00 H HETATM 82 H29 UNL 1 11.786 1.465 -3.453 1.00 0.00 H HETATM 83 H30 UNL 1 9.949 0.483 2.141 1.00 0.00 H HETATM 84 H31 UNL 1 9.582 -1.399 3.833 1.00 0.00 H HETATM 85 H32 UNL 1 7.456 -2.492 4.902 1.00 0.00 H HETATM 86 H33 UNL 1 6.866 -3.443 3.546 1.00 0.00 H HETATM 87 H34 UNL 1 5.815 -2.096 4.296 1.00 0.00 H HETATM 88 H35 UNL 1 0.795 -0.320 1.105 1.00 0.00 H HETATM 89 H36 UNL 1 -1.993 -0.139 1.251 1.00 0.00 H HETATM 90 H37 UNL 1 -9.673 -0.752 1.558 1.00 0.00 H CONECT 1 2 54 55 56 CONECT 2 3 57 58 CONECT 3 4 6 CONECT 4 5 59 60 CONECT 5 61 62 63 CONECT 6 7 7 53 CONECT 7 8 64 CONECT 8 9 9 65 CONECT 9 10 52 CONECT 10 11 11 66 CONECT 11 12 51 CONECT 12 13 13 14 CONECT 14 15 67 CONECT 15 16 16 50 CONECT 16 17 68 CONECT 17 18 18 69 CONECT 18 19 49 CONECT 19 20 70 CONECT 20 21 48 48 CONECT 21 22 22 23 CONECT 23 24 29 CONECT 24 25 71 72 CONECT 25 26 28 73 CONECT 26 27 74 75 CONECT 28 29 29 47 CONECT 29 30 CONECT 30 31 31 76 CONECT 31 32 42 CONECT 32 33 CONECT 33 34 34 35 CONECT 35 36 77 CONECT 36 37 37 41 CONECT 37 38 78 CONECT 38 39 39 79 CONECT 39 40 80 CONECT 40 41 41 81 CONECT 41 82 CONECT 42 43 47 47 CONECT 43 44 83 CONECT 44 45 45 84 CONECT 45 46 47 CONECT 46 85 86 87 CONECT 48 49 88 CONECT 49 50 50 CONECT 50 89 CONECT 51 52 CONECT 52 53 53 CONECT 53 90 END