COMPND HMDB0288837 HETATM 1 C1 UNL 1 -9.209 4.547 0.624 1.00 0.00 C HETATM 2 C2 UNL 1 -10.681 4.367 0.891 1.00 0.00 C HETATM 3 C3 UNL 1 -11.441 3.663 -0.182 1.00 0.00 C HETATM 4 C4 UNL 1 -11.168 2.243 -0.436 1.00 0.00 C HETATM 5 C5 UNL 1 -9.755 1.898 -0.744 1.00 0.00 C HETATM 6 C6 UNL 1 -9.684 0.455 -1.154 1.00 0.00 C HETATM 7 C7 UNL 1 -9.047 -0.437 -0.530 1.00 0.00 C HETATM 8 C8 UNL 1 -8.245 -0.472 0.630 1.00 0.00 C HETATM 9 C9 UNL 1 -7.783 0.542 1.518 1.00 0.00 C HETATM 10 C10 UNL 1 -6.471 0.833 1.756 1.00 0.00 C HETATM 11 C11 UNL 1 -5.480 0.108 1.092 1.00 0.00 C HETATM 12 C12 UNL 1 -4.121 0.209 1.245 1.00 0.00 C HETATM 13 C13 UNL 1 -3.443 -0.714 0.373 1.00 0.00 C HETATM 14 C14 UNL 1 -2.879 -1.478 -0.348 1.00 0.00 C HETATM 15 C15 UNL 1 -2.182 -2.368 -1.183 1.00 0.00 C HETATM 16 S1 UNL 1 -0.634 -3.003 -0.757 1.00 0.00 S HETATM 17 C16 UNL 1 0.806 -2.129 -0.963 1.00 0.00 C HETATM 18 C17 UNL 1 1.174 -0.938 -0.073 1.00 0.00 C HETATM 19 N1 UNL 1 0.259 0.145 -0.169 1.00 0.00 N HETATM 20 C18 UNL 1 2.543 -0.590 -0.620 1.00 0.00 C HETATM 21 O1 UNL 1 2.599 0.512 -1.274 1.00 0.00 O HETATM 22 O2 UNL 1 3.651 -1.313 -0.494 1.00 0.00 O HETATM 23 C19 UNL 1 4.920 -1.214 -0.949 1.00 0.00 C HETATM 24 C20 UNL 1 5.718 0.051 -0.750 1.00 0.00 C HETATM 25 C21 UNL 1 6.175 0.258 0.631 1.00 0.00 C HETATM 26 O3 UNL 1 6.900 -0.883 1.015 1.00 0.00 O HETATM 27 P1 UNL 1 7.513 -0.580 2.584 1.00 0.00 P HETATM 28 O4 UNL 1 6.708 0.517 3.237 1.00 0.00 O HETATM 29 O5 UNL 1 7.391 -2.037 3.434 1.00 0.00 O1- HETATM 30 O6 UNL 1 9.154 -0.176 2.521 1.00 0.00 O HETATM 31 C22 UNL 1 9.433 0.758 1.517 1.00 0.00 C HETATM 32 C23 UNL 1 10.914 1.109 1.501 1.00 0.00 C HETATM 33 N2 UNL 1 11.115 2.074 0.456 1.00 0.00 N1+ HETATM 34 C24 UNL 1 12.550 2.293 0.286 1.00 0.00 C HETATM 35 C25 UNL 1 10.486 3.335 0.754 1.00 0.00 C HETATM 36 C26 UNL 1 10.593 1.637 -0.831 1.00 0.00 C HETATM 37 O7 UNL 1 5.051 1.136 -1.377 1.00 0.00 O HETATM 38 C27 UNL 1 5.444 1.661 -2.566 1.00 0.00 C HETATM 39 C28 UNL 1 4.809 2.780 -3.291 1.00 0.00 C HETATM 40 O8 UNL 1 6.460 1.139 -3.117 1.00 0.00 O HETATM 41 C29 UNL 1 -3.168 -3.531 -1.646 1.00 0.00 C HETATM 42 O9 UNL 1 -2.426 -4.330 -2.407 1.00 0.00 O HETATM 43 C30 UNL 1 -3.923 -3.970 -0.470 1.00 0.00 C HETATM 44 C31 UNL 1 -3.197 -4.577 0.642 1.00 0.00 C HETATM 45 C32 UNL 1 -2.807 -5.993 0.477 1.00 0.00 C HETATM 46 C33 UNL 1 -1.996 -6.422 -0.599 1.00 0.00 C HETATM 47 O10 UNL 1 -2.518 -7.071 -1.591 1.00 0.00 O HETATM 48 O11 UNL 1 -0.638 -6.198 -0.690 1.00 0.00 O HETATM 49 H1 UNL 1 -9.001 5.645 0.885 1.00 0.00 H HETATM 50 H2 UNL 1 -8.538 4.002 1.301 1.00 0.00 H HETATM 51 H3 UNL 1 -8.983 4.447 -0.447 1.00 0.00 H HETATM 52 H4 UNL 1 -11.177 5.302 1.229 1.00 0.00 H HETATM 53 H5 UNL 1 -10.708 3.722 1.835 1.00 0.00 H HETATM 54 H6 UNL 1 -12.542 3.866 0.016 1.00 0.00 H HETATM 55 H7 UNL 1 -11.231 4.290 -1.132 1.00 0.00 H HETATM 56 H8 UNL 1 -11.753 1.952 -1.366 1.00 0.00 H HETATM 57 H9 UNL 1 -11.565 1.666 0.435 1.00 0.00 H HETATM 58 H10 UNL 1 -8.989 2.174 -0.036 1.00 0.00 H HETATM 59 H11 UNL 1 -9.526 2.440 -1.699 1.00 0.00 H HETATM 60 H12 UNL 1 -10.237 0.157 -2.086 1.00 0.00 H HETATM 61 H13 UNL 1 -9.158 -1.494 -1.045 1.00 0.00 H HETATM 62 H14 UNL 1 -7.366 -1.166 0.402 1.00 0.00 H HETATM 63 H15 UNL 1 -8.787 -1.300 1.372 1.00 0.00 H HETATM 64 H16 UNL 1 -8.477 1.136 2.084 1.00 0.00 H HETATM 65 H17 UNL 1 -6.276 1.636 2.492 1.00 0.00 H HETATM 66 H18 UNL 1 -5.710 -0.650 0.309 1.00 0.00 H HETATM 67 H19 UNL 1 -3.745 0.881 1.923 1.00 0.00 H HETATM 68 H20 UNL 1 -2.176 -0.328 0.878 1.00 0.00 H HETATM 69 H21 UNL 1 -4.117 -1.545 -1.069 1.00 0.00 H HETATM 70 H22 UNL 1 -2.075 -1.790 -2.210 1.00 0.00 H HETATM 71 H23 UNL 1 0.894 -1.628 -2.035 1.00 0.00 H HETATM 72 H24 UNL 1 1.766 -2.782 -1.057 1.00 0.00 H HETATM 73 H25 UNL 1 1.326 -1.233 0.966 1.00 0.00 H HETATM 74 H26 UNL 1 0.217 0.703 0.748 1.00 0.00 H HETATM 75 H27 UNL 1 0.483 0.862 -0.892 1.00 0.00 H HETATM 76 H28 UNL 1 5.519 -2.024 -0.403 1.00 0.00 H HETATM 77 H29 UNL 1 5.040 -1.557 -2.026 1.00 0.00 H HETATM 78 H30 UNL 1 6.641 -0.144 -1.426 1.00 0.00 H HETATM 79 H31 UNL 1 6.805 1.136 0.798 1.00 0.00 H HETATM 80 H32 UNL 1 5.289 0.305 1.332 1.00 0.00 H HETATM 81 H33 UNL 1 8.897 1.692 1.643 1.00 0.00 H HETATM 82 H34 UNL 1 9.116 0.290 0.568 1.00 0.00 H HETATM 83 H35 UNL 1 11.551 0.238 1.442 1.00 0.00 H HETATM 84 H36 UNL 1 11.080 1.665 2.469 1.00 0.00 H HETATM 85 H37 UNL 1 13.050 1.929 1.224 1.00 0.00 H HETATM 86 H38 UNL 1 12.793 3.327 0.029 1.00 0.00 H HETATM 87 H39 UNL 1 12.890 1.579 -0.513 1.00 0.00 H HETATM 88 H40 UNL 1 10.666 3.669 1.789 1.00 0.00 H HETATM 89 H41 UNL 1 9.384 3.334 0.595 1.00 0.00 H HETATM 90 H42 UNL 1 10.895 4.151 0.091 1.00 0.00 H HETATM 91 H43 UNL 1 10.508 0.531 -0.897 1.00 0.00 H HETATM 92 H44 UNL 1 11.284 1.970 -1.626 1.00 0.00 H HETATM 93 H45 UNL 1 9.594 2.099 -1.018 1.00 0.00 H HETATM 94 H46 UNL 1 4.957 2.666 -4.401 1.00 0.00 H HETATM 95 H47 UNL 1 3.693 2.793 -3.112 1.00 0.00 H HETATM 96 H48 UNL 1 5.251 3.746 -3.023 1.00 0.00 H HETATM 97 H49 UNL 1 -3.862 -2.899 -2.331 1.00 0.00 H HETATM 98 H50 UNL 1 -1.483 -4.132 -2.566 1.00 0.00 H HETATM 99 H51 UNL 1 -4.692 -4.736 -0.896 1.00 0.00 H HETATM 100 H52 UNL 1 -4.622 -3.185 -0.065 1.00 0.00 H HETATM 101 H53 UNL 1 -3.782 -4.449 1.638 1.00 0.00 H HETATM 102 H54 UNL 1 -2.274 -3.938 0.889 1.00 0.00 H HETATM 103 H55 UNL 1 -3.777 -6.634 0.454 1.00 0.00 H HETATM 104 H56 UNL 1 -2.392 -6.337 1.495 1.00 0.00 H HETATM 105 H57 UNL 1 -0.037 -5.900 0.050 1.00 0.00 H CONECT 1 2 49 50 51 CONECT 2 3 52 53 CONECT 3 4 54 55 CONECT 4 5 56 57 CONECT 5 6 58 59 CONECT 6 7 7 60 CONECT 7 8 61 CONECT 8 9 62 63 CONECT 9 10 10 64 CONECT 10 11 65 CONECT 11 12 12 66 CONECT 12 13 67 CONECT 13 14 14 68 CONECT 14 15 69 CONECT 15 16 41 70 CONECT 16 17 CONECT 17 18 71 72 CONECT 18 19 20 73 CONECT 19 74 75 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 76 77 CONECT 24 25 37 78 CONECT 25 26 79 80 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 30 31 CONECT 31 32 81 82 CONECT 32 33 83 84 CONECT 33 34 35 36 CONECT 34 85 86 87 CONECT 35 88 89 90 CONECT 36 91 92 93 CONECT 37 38 CONECT 38 39 40 40 CONECT 39 94 95 96 CONECT 41 42 43 97 CONECT 42 98 CONECT 43 44 99 100 CONECT 44 45 101 102 CONECT 45 46 103 104 CONECT 46 47 47 48 CONECT 48 105 END