COMPND HMDB0301455 HETATM 1 C1 UNL 1 15.358 3.186 0.278 1.00 0.00 C HETATM 2 C2 UNL 1 14.823 1.824 -0.115 1.00 0.00 C HETATM 3 C3 UNL 1 13.330 1.903 -0.396 1.00 0.00 C HETATM 4 C4 UNL 1 12.896 0.521 -0.776 1.00 0.00 C HETATM 5 C5 UNL 1 12.357 0.278 -1.947 1.00 0.00 C HETATM 6 C6 UNL 1 11.912 -1.052 -2.375 1.00 0.00 C HETATM 7 C7 UNL 1 10.468 -1.112 -2.737 1.00 0.00 C HETATM 8 C8 UNL 1 9.560 -0.763 -1.637 1.00 0.00 C HETATM 9 O1 UNL 1 8.339 -0.817 -1.886 1.00 0.00 O HETATM 10 S1 UNL 1 10.130 -0.286 -0.033 1.00 0.00 S HETATM 11 C9 UNL 1 8.687 -0.014 1.054 1.00 0.00 C HETATM 12 C10 UNL 1 7.991 -1.330 1.272 1.00 0.00 C HETATM 13 N1 UNL 1 6.857 -1.155 2.118 1.00 0.00 N HETATM 14 C11 UNL 1 5.783 -0.323 1.751 1.00 0.00 C HETATM 15 O2 UNL 1 5.769 0.311 0.650 1.00 0.00 O HETATM 16 C12 UNL 1 4.620 -0.176 2.678 1.00 0.00 C HETATM 17 C13 UNL 1 3.580 0.761 2.082 1.00 0.00 C HETATM 18 N2 UNL 1 3.084 0.266 0.806 1.00 0.00 N HETATM 19 C14 UNL 1 2.110 1.024 0.123 1.00 0.00 C HETATM 20 O3 UNL 1 1.711 2.114 0.659 1.00 0.00 O HETATM 21 C15 UNL 1 1.536 0.627 -1.168 1.00 0.00 C HETATM 22 O4 UNL 1 0.776 1.728 -1.643 1.00 0.00 O HETATM 23 C16 UNL 1 0.642 -0.564 -1.154 1.00 0.00 C HETATM 24 C17 UNL 1 1.367 -1.786 -0.674 1.00 0.00 C HETATM 25 C18 UNL 1 0.125 -0.758 -2.572 1.00 0.00 C HETATM 26 C19 UNL 1 -0.614 -0.321 -0.302 1.00 0.00 C HETATM 27 O5 UNL 1 -1.339 -1.497 -0.383 1.00 0.00 O HETATM 28 P1 UNL 1 -2.773 -1.498 0.470 1.00 0.00 P HETATM 29 O6 UNL 1 -2.435 -1.459 1.963 1.00 0.00 O HETATM 30 O7 UNL 1 -3.755 -0.174 0.164 1.00 0.00 O HETATM 31 O8 UNL 1 -3.546 -2.971 0.192 1.00 0.00 O HETATM 32 P2 UNL 1 -5.136 -2.990 0.703 1.00 0.00 P HETATM 33 O9 UNL 1 -5.677 -4.389 0.400 1.00 0.00 O HETATM 34 O10 UNL 1 -5.182 -2.784 2.371 1.00 0.00 O HETATM 35 O11 UNL 1 -6.115 -1.902 -0.117 1.00 0.00 O HETATM 36 C20 UNL 1 -7.081 -1.443 0.752 1.00 0.00 C HETATM 37 C21 UNL 1 -8.016 -0.440 0.061 1.00 0.00 C HETATM 38 O12 UNL 1 -8.604 -1.093 -0.981 1.00 0.00 O HETATM 39 C22 UNL 1 -9.960 -1.187 -0.755 1.00 0.00 C HETATM 40 N3 UNL 1 -10.580 -0.045 -1.394 1.00 0.00 N HETATM 41 C23 UNL 1 -9.999 1.008 -1.997 1.00 0.00 C HETATM 42 N4 UNL 1 -10.906 1.854 -2.468 1.00 0.00 N HETATM 43 C24 UNL 1 -12.134 1.374 -2.183 1.00 0.00 C HETATM 44 C25 UNL 1 -13.415 1.824 -2.426 1.00 0.00 C HETATM 45 N5 UNL 1 -13.627 3.046 -3.119 1.00 0.00 N HETATM 46 N6 UNL 1 -14.421 1.051 -1.978 1.00 0.00 N HETATM 47 C26 UNL 1 -14.193 -0.109 -1.322 1.00 0.00 C HETATM 48 N7 UNL 1 -12.953 -0.567 -1.074 1.00 0.00 N HETATM 49 C27 UNL 1 -11.920 0.187 -1.512 1.00 0.00 C HETATM 50 C28 UNL 1 -10.134 -1.107 0.743 1.00 0.00 C HETATM 51 O13 UNL 1 -11.404 -0.692 1.116 1.00 0.00 O HETATM 52 C29 UNL 1 -9.074 -0.083 1.080 1.00 0.00 C HETATM 53 O14 UNL 1 -8.606 -0.235 2.384 1.00 0.00 O HETATM 54 P3 UNL 1 -8.889 1.218 3.200 1.00 0.00 P HETATM 55 O15 UNL 1 -7.911 2.276 2.756 1.00 0.00 O HETATM 56 O16 UNL 1 -10.447 1.794 2.928 1.00 0.00 O HETATM 57 O17 UNL 1 -8.722 0.982 4.871 1.00 0.00 O HETATM 58 H1 UNL 1 15.124 3.411 1.344 1.00 0.00 H HETATM 59 H2 UNL 1 14.844 3.945 -0.326 1.00 0.00 H HETATM 60 H3 UNL 1 16.467 3.192 0.117 1.00 0.00 H HETATM 61 H4 UNL 1 15.047 1.082 0.660 1.00 0.00 H HETATM 62 H5 UNL 1 15.344 1.541 -1.061 1.00 0.00 H HETATM 63 H6 UNL 1 12.768 2.300 0.452 1.00 0.00 H HETATM 64 H7 UNL 1 13.154 2.568 -1.268 1.00 0.00 H HETATM 65 H8 UNL 1 13.058 -0.258 -0.050 1.00 0.00 H HETATM 66 H9 UNL 1 12.232 1.120 -2.654 1.00 0.00 H HETATM 67 H10 UNL 1 12.164 -1.812 -1.575 1.00 0.00 H HETATM 68 H11 UNL 1 12.569 -1.369 -3.237 1.00 0.00 H HETATM 69 H12 UNL 1 10.244 -2.124 -3.158 1.00 0.00 H HETATM 70 H13 UNL 1 10.258 -0.415 -3.588 1.00 0.00 H HETATM 71 H14 UNL 1 9.082 0.419 2.002 1.00 0.00 H HETATM 72 H15 UNL 1 8.011 0.714 0.579 1.00 0.00 H HETATM 73 H16 UNL 1 8.716 -2.069 1.675 1.00 0.00 H HETATM 74 H17 UNL 1 7.616 -1.660 0.272 1.00 0.00 H HETATM 75 H18 UNL 1 6.799 -1.651 3.045 1.00 0.00 H HETATM 76 H19 UNL 1 4.123 -1.159 2.782 1.00 0.00 H HETATM 77 H20 UNL 1 4.964 0.252 3.620 1.00 0.00 H HETATM 78 H21 UNL 1 2.758 0.838 2.817 1.00 0.00 H HETATM 79 H22 UNL 1 3.993 1.761 1.949 1.00 0.00 H HETATM 80 H23 UNL 1 3.492 -0.622 0.470 1.00 0.00 H HETATM 81 H24 UNL 1 2.324 0.455 -1.949 1.00 0.00 H HETATM 82 H25 UNL 1 0.238 2.073 -0.874 1.00 0.00 H HETATM 83 H26 UNL 1 0.789 -2.692 -1.043 1.00 0.00 H HETATM 84 H27 UNL 1 2.346 -1.851 -1.158 1.00 0.00 H HETATM 85 H28 UNL 1 1.478 -1.836 0.416 1.00 0.00 H HETATM 86 H29 UNL 1 -0.737 -0.081 -2.703 1.00 0.00 H HETATM 87 H30 UNL 1 0.897 -0.484 -3.323 1.00 0.00 H HETATM 88 H31 UNL 1 -0.240 -1.794 -2.670 1.00 0.00 H HETATM 89 H32 UNL 1 -0.300 -0.084 0.748 1.00 0.00 H HETATM 90 H33 UNL 1 -1.146 0.523 -0.757 1.00 0.00 H HETATM 91 H34 UNL 1 -3.277 0.526 -0.342 1.00 0.00 H HETATM 92 H35 UNL 1 -5.912 -3.334 2.750 1.00 0.00 H HETATM 93 H36 UNL 1 -6.542 -0.936 1.599 1.00 0.00 H HETATM 94 H37 UNL 1 -7.688 -2.243 1.223 1.00 0.00 H HETATM 95 H38 UNL 1 -7.451 0.449 -0.272 1.00 0.00 H HETATM 96 H39 UNL 1 -10.347 -2.148 -1.158 1.00 0.00 H HETATM 97 H40 UNL 1 -8.918 1.138 -2.082 1.00 0.00 H HETATM 98 H41 UNL 1 -13.076 3.917 -2.955 1.00 0.00 H HETATM 99 H42 UNL 1 -14.379 3.102 -3.848 1.00 0.00 H HETATM 100 H43 UNL 1 -15.095 -0.654 -1.005 1.00 0.00 H HETATM 101 H44 UNL 1 -9.837 -2.057 1.224 1.00 0.00 H HETATM 102 H45 UNL 1 -11.620 -1.182 1.972 1.00 0.00 H HETATM 103 H46 UNL 1 -9.502 0.926 0.906 1.00 0.00 H HETATM 104 H47 UNL 1 -10.519 2.350 2.127 1.00 0.00 H HETATM 105 H48 UNL 1 -8.554 1.879 5.271 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 63 64 CONECT 4 5 5 65 CONECT 5 6 66 CONECT 6 7 67 68 CONECT 7 8 69 70 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 71 72 CONECT 12 13 73 74 CONECT 13 14 75 CONECT 14 15 15 16 CONECT 16 17 76 77 CONECT 17 18 78 79 CONECT 18 19 80 CONECT 19 20 20 21 CONECT 21 22 23 81 CONECT 22 82 CONECT 23 24 25 26 CONECT 24 83 84 85 CONECT 25 86 87 88 CONECT 26 27 89 90 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 91 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 92 CONECT 35 36 CONECT 36 37 93 94 CONECT 37 38 52 95 CONECT 38 39 CONECT 39 40 50 96 CONECT 40 41 49 CONECT 41 42 42 97 CONECT 42 43 CONECT 43 44 44 49 CONECT 44 45 46 CONECT 45 98 99 CONECT 46 47 47 CONECT 47 48 100 CONECT 48 49 49 CONECT 50 51 52 101 CONECT 51 102 CONECT 52 53 103 CONECT 53 54 CONECT 54 55 55 56 57 CONECT 56 104 CONECT 57 105 END