COMPND HMDB0035421 HETATM 1 C1 UNL 1 -1.717 4.199 3.047 1.00 0.00 C HETATM 2 C2 UNL 1 -2.708 3.512 2.181 1.00 0.00 C HETATM 3 C3 UNL 1 -2.526 2.253 1.647 1.00 0.00 C HETATM 4 C4 UNL 1 -3.479 1.647 0.841 1.00 0.00 C HETATM 5 C5 UNL 1 -4.629 2.341 0.582 1.00 0.00 C HETATM 6 C6 UNL 1 -5.586 1.752 -0.216 1.00 0.00 C HETATM 7 C7 UNL 1 -6.750 2.460 -0.475 1.00 0.00 C HETATM 8 C8 UNL 1 -6.900 3.719 0.075 1.00 0.00 C HETATM 9 O1 UNL 1 -8.068 4.410 -0.195 1.00 0.00 O HETATM 10 C9 UNL 1 -5.929 4.291 0.872 1.00 0.00 C HETATM 11 C10 UNL 1 -4.769 3.595 1.136 1.00 0.00 C HETATM 12 O2 UNL 1 -3.825 4.134 1.903 1.00 0.00 O1+ HETATM 13 O3 UNL 1 -5.387 0.479 -0.745 1.00 0.00 O HETATM 14 C11 UNL 1 -4.221 -0.268 -0.504 1.00 0.00 C HETATM 15 C12 UNL 1 -4.036 -1.593 -1.062 1.00 0.00 C HETATM 16 C13 UNL 1 -3.478 -2.611 -0.332 1.00 0.00 C HETATM 17 C14 UNL 1 -3.296 -3.886 -0.883 1.00 0.00 C HETATM 18 O4 UNL 1 -2.732 -4.916 -0.148 1.00 0.00 O HETATM 19 C15 UNL 1 -3.688 -4.109 -2.185 1.00 0.00 C HETATM 20 O5 UNL 1 -3.509 -5.368 -2.733 1.00 0.00 O HETATM 21 C16 UNL 1 -4.245 -3.110 -2.929 1.00 0.00 C HETATM 22 O6 UNL 1 -4.635 -3.342 -4.230 1.00 0.00 O HETATM 23 C17 UNL 1 -4.419 -1.843 -2.359 1.00 0.00 C HETATM 24 C18 UNL 1 -3.302 0.317 0.271 1.00 0.00 C HETATM 25 O7 UNL 1 -2.139 -0.356 0.544 1.00 0.00 O HETATM 26 C19 UNL 1 -0.995 -0.438 -0.273 1.00 0.00 C HETATM 27 O8 UNL 1 -0.071 -1.218 0.381 1.00 0.00 O HETATM 28 C20 UNL 1 1.215 -0.661 0.473 1.00 0.00 C HETATM 29 C21 UNL 1 2.128 -1.632 1.167 1.00 0.00 C HETATM 30 O9 UNL 1 3.378 -1.350 1.427 1.00 0.00 O HETATM 31 C22 UNL 1 4.407 -1.157 0.623 1.00 0.00 C HETATM 32 O10 UNL 1 4.852 0.190 0.820 1.00 0.00 O HETATM 33 C23 UNL 1 5.811 0.528 -0.150 1.00 0.00 C HETATM 34 C24 UNL 1 5.977 2.045 -0.037 1.00 0.00 C HETATM 35 C25 UNL 1 7.099 -0.143 0.287 1.00 0.00 C HETATM 36 O11 UNL 1 8.143 0.131 -0.583 1.00 0.00 O HETATM 37 C26 UNL 1 6.854 -1.627 0.324 1.00 0.00 C HETATM 38 O12 UNL 1 7.965 -2.199 0.961 1.00 0.00 O HETATM 39 C27 UNL 1 5.611 -2.023 1.044 1.00 0.00 C HETATM 40 O13 UNL 1 5.770 -1.970 2.412 1.00 0.00 O HETATM 41 C28 UNL 1 1.734 -0.319 -0.888 1.00 0.00 C HETATM 42 O14 UNL 1 1.928 -1.539 -1.558 1.00 0.00 O HETATM 43 C29 UNL 1 0.722 0.537 -1.654 1.00 0.00 C HETATM 44 O15 UNL 1 0.243 -0.242 -2.697 1.00 0.00 O HETATM 45 C30 UNL 1 -0.397 0.859 -0.683 1.00 0.00 C HETATM 46 O16 UNL 1 -1.287 1.667 -1.400 1.00 0.00 O HETATM 47 H1 UNL 1 -1.783 5.291 2.869 1.00 0.00 H HETATM 48 H2 UNL 1 -2.000 4.057 4.117 1.00 0.00 H HETATM 49 H3 UNL 1 -0.694 3.796 2.939 1.00 0.00 H HETATM 50 H4 UNL 1 -1.607 1.731 1.878 1.00 0.00 H HETATM 51 H5 UNL 1 -7.521 2.036 -1.093 1.00 0.00 H HETATM 52 H6 UNL 1 -8.062 5.005 -1.023 1.00 0.00 H HETATM 53 H7 UNL 1 -6.036 5.272 1.306 1.00 0.00 H HETATM 54 H8 UNL 1 -3.151 -2.496 0.694 1.00 0.00 H HETATM 55 H9 UNL 1 -2.443 -4.750 0.811 1.00 0.00 H HETATM 56 H10 UNL 1 -3.094 -6.126 -2.188 1.00 0.00 H HETATM 57 H11 UNL 1 -4.497 -4.265 -4.614 1.00 0.00 H HETATM 58 H12 UNL 1 -4.865 -1.095 -2.997 1.00 0.00 H HETATM 59 H13 UNL 1 -1.307 -0.993 -1.206 1.00 0.00 H HETATM 60 H14 UNL 1 1.118 0.220 1.158 1.00 0.00 H HETATM 61 H15 UNL 1 1.606 -1.907 2.140 1.00 0.00 H HETATM 62 H16 UNL 1 2.098 -2.640 0.626 1.00 0.00 H HETATM 63 H17 UNL 1 4.340 -1.259 -0.454 1.00 0.00 H HETATM 64 H18 UNL 1 5.522 0.231 -1.165 1.00 0.00 H HETATM 65 H19 UNL 1 4.944 2.447 0.044 1.00 0.00 H HETATM 66 H20 UNL 1 6.482 2.197 0.958 1.00 0.00 H HETATM 67 H21 UNL 1 6.554 2.466 -0.874 1.00 0.00 H HETATM 68 H22 UNL 1 7.350 0.193 1.310 1.00 0.00 H HETATM 69 H23 UNL 1 8.647 0.951 -0.312 1.00 0.00 H HETATM 70 H24 UNL 1 6.868 -2.016 -0.729 1.00 0.00 H HETATM 71 H25 UNL 1 8.725 -2.155 0.312 1.00 0.00 H HETATM 72 H26 UNL 1 5.355 -3.071 0.746 1.00 0.00 H HETATM 73 H27 UNL 1 6.520 -2.541 2.678 1.00 0.00 H HETATM 74 H28 UNL 1 2.683 0.207 -0.852 1.00 0.00 H HETATM 75 H29 UNL 1 2.693 -1.532 -2.174 1.00 0.00 H HETATM 76 H30 UNL 1 1.220 1.456 -2.030 1.00 0.00 H HETATM 77 H31 UNL 1 1.054 -0.473 -3.253 1.00 0.00 H HETATM 78 H32 UNL 1 -0.021 1.484 0.133 1.00 0.00 H HETATM 79 H33 UNL 1 -1.810 1.132 -2.039 1.00 0.00 H CONECT 1 2 47 48 49 CONECT 2 3 3 12 CONECT 3 4 50 CONECT 4 5 5 24 CONECT 5 6 11 CONECT 6 7 7 13 CONECT 7 8 51 CONECT 8 9 10 10 CONECT 9 52 CONECT 10 11 53 CONECT 11 12 12 CONECT 13 14 CONECT 14 15 24 24 CONECT 15 16 16 23 CONECT 16 17 54 CONECT 17 18 19 19 CONECT 18 55 CONECT 19 20 21 CONECT 20 56 CONECT 21 22 23 23 CONECT 22 57 CONECT 23 58 CONECT 24 25 CONECT 25 26 CONECT 26 27 45 59 CONECT 27 28 CONECT 28 29 41 60 CONECT 29 30 61 62 CONECT 30 31 CONECT 31 32 39 63 CONECT 32 33 CONECT 33 34 35 64 CONECT 34 65 66 67 CONECT 35 36 37 68 CONECT 36 69 CONECT 37 38 39 70 CONECT 38 71 CONECT 39 40 72 CONECT 40 73 CONECT 41 42 43 74 CONECT 42 75 CONECT 43 44 45 76 CONECT 44 77 CONECT 45 46 78 CONECT 46 79 END