COMPND HMDB0301932 HETATM 1 O1 UNL 1 4.646 -1.180 -2.751 1.00 0.00 O HETATM 2 C1 UNL 1 4.374 -0.876 -1.586 1.00 0.00 C HETATM 3 O2 UNL 1 3.199 -0.228 -1.352 1.00 0.00 O HETATM 4 C2 UNL 1 2.258 0.127 -2.343 1.00 0.00 C HETATM 5 C3 UNL 1 2.188 1.621 -2.560 1.00 0.00 C HETATM 6 C4 UNL 1 1.325 2.312 -1.609 1.00 0.00 C HETATM 7 C5 UNL 1 1.580 3.583 -1.176 1.00 0.00 C HETATM 8 O3 UNL 1 2.677 4.314 -1.595 1.00 0.00 O HETATM 9 C6 UNL 1 0.698 4.187 -0.267 1.00 0.00 C HETATM 10 C7 UNL 1 -0.411 3.500 0.180 1.00 0.00 C HETATM 11 O4 UNL 1 -1.250 4.124 1.067 1.00 0.00 O HETATM 12 C8 UNL 1 -0.676 2.222 -0.247 1.00 0.00 C HETATM 13 C9 UNL 1 -1.861 1.507 0.224 1.00 0.00 C HETATM 14 C10 UNL 1 -1.885 1.277 1.698 1.00 0.00 C HETATM 15 C11 UNL 1 -0.696 1.243 2.423 1.00 0.00 C HETATM 16 O5 UNL 1 0.502 1.432 1.726 1.00 0.00 O HETATM 17 C12 UNL 1 -0.752 1.031 3.763 1.00 0.00 C HETATM 18 C13 UNL 1 -1.938 0.843 4.463 1.00 0.00 C HETATM 19 O6 UNL 1 -1.938 0.629 5.844 1.00 0.00 O HETATM 20 C14 UNL 1 -3.106 0.879 3.734 1.00 0.00 C HETATM 21 C15 UNL 1 -3.082 1.095 2.355 1.00 0.00 C HETATM 22 O7 UNL 1 -4.270 1.132 1.623 1.00 0.00 O HETATM 23 C16 UNL 1 -4.377 1.856 0.417 1.00 0.00 C HETATM 24 C17 UNL 1 -5.539 1.296 -0.327 1.00 0.00 C HETATM 25 C18 UNL 1 -6.428 2.136 -0.963 1.00 0.00 C HETATM 26 C19 UNL 1 -7.527 1.663 -1.663 1.00 0.00 C HETATM 27 C20 UNL 1 -7.760 0.312 -1.739 1.00 0.00 C HETATM 28 O8 UNL 1 -8.867 -0.125 -2.447 1.00 0.00 O HETATM 29 C21 UNL 1 -6.887 -0.552 -1.113 1.00 0.00 C HETATM 30 O9 UNL 1 -7.153 -1.914 -1.210 1.00 0.00 O HETATM 31 C22 UNL 1 -5.786 -0.061 -0.412 1.00 0.00 C HETATM 32 C23 UNL 1 -3.144 1.940 -0.380 1.00 0.00 C HETATM 33 O10 UNL 1 -3.412 1.248 -1.597 1.00 0.00 O HETATM 34 C24 UNL 1 0.214 1.652 -1.146 1.00 0.00 C HETATM 35 O11 UNL 1 -0.038 0.376 -1.580 1.00 0.00 O HETATM 36 C25 UNL 1 0.909 -0.467 -2.174 1.00 0.00 C HETATM 37 C26 UNL 1 0.943 -1.786 -1.483 1.00 0.00 C HETATM 38 C27 UNL 1 0.988 -1.849 -0.105 1.00 0.00 C HETATM 39 C28 UNL 1 1.021 -3.044 0.594 1.00 0.00 C HETATM 40 C29 UNL 1 1.007 -4.227 -0.132 1.00 0.00 C HETATM 41 O12 UNL 1 1.039 -5.419 0.555 1.00 0.00 O HETATM 42 C30 UNL 1 0.962 -4.214 -1.508 1.00 0.00 C HETATM 43 O13 UNL 1 0.949 -5.429 -2.183 1.00 0.00 O HETATM 44 C31 UNL 1 0.930 -2.989 -2.178 1.00 0.00 C HETATM 45 C32 UNL 1 5.342 -1.236 -0.536 1.00 0.00 C HETATM 46 C33 UNL 1 5.091 -0.963 0.798 1.00 0.00 C HETATM 47 C34 UNL 1 5.996 -1.282 1.803 1.00 0.00 C HETATM 48 O14 UNL 1 5.702 -0.990 3.117 1.00 0.00 O HETATM 49 C35 UNL 1 7.188 -1.889 1.494 1.00 0.00 C HETATM 50 O15 UNL 1 8.157 -2.243 2.446 1.00 0.00 O HETATM 51 C36 UNL 1 7.439 -2.163 0.156 1.00 0.00 C HETATM 52 O16 UNL 1 8.652 -2.780 -0.152 1.00 0.00 O HETATM 53 C37 UNL 1 6.536 -1.844 -0.835 1.00 0.00 C HETATM 54 H1 UNL 1 2.689 -0.262 -3.294 1.00 0.00 H HETATM 55 H2 UNL 1 3.202 2.037 -2.630 1.00 0.00 H HETATM 56 H3 UNL 1 1.725 1.752 -3.584 1.00 0.00 H HETATM 57 H4 UNL 1 3.380 4.010 -2.235 1.00 0.00 H HETATM 58 H5 UNL 1 0.922 5.201 0.063 1.00 0.00 H HETATM 59 H6 UNL 1 -2.119 3.657 1.354 1.00 0.00 H HETATM 60 H7 UNL 1 -1.734 0.437 -0.174 1.00 0.00 H HETATM 61 H8 UNL 1 1.389 1.426 2.164 1.00 0.00 H HETATM 62 H9 UNL 1 0.166 0.999 4.352 1.00 0.00 H HETATM 63 H10 UNL 1 -1.881 -0.314 6.238 1.00 0.00 H HETATM 64 H11 UNL 1 -4.073 0.741 4.223 1.00 0.00 H HETATM 65 H12 UNL 1 -4.705 2.898 0.717 1.00 0.00 H HETATM 66 H13 UNL 1 -6.231 3.217 -0.895 1.00 0.00 H HETATM 67 H14 UNL 1 -8.178 2.406 -2.136 1.00 0.00 H HETATM 68 H15 UNL 1 -9.068 -1.116 -2.522 1.00 0.00 H HETATM 69 H16 UNL 1 -6.542 -2.598 -0.768 1.00 0.00 H HETATM 70 H17 UNL 1 -5.131 -0.760 0.061 1.00 0.00 H HETATM 71 H18 UNL 1 -3.001 3.000 -0.755 1.00 0.00 H HETATM 72 H19 UNL 1 -3.987 1.816 -2.172 1.00 0.00 H HETATM 73 H20 UNL 1 0.500 -0.692 -3.207 1.00 0.00 H HETATM 74 H21 UNL 1 1.000 -0.909 0.437 1.00 0.00 H HETATM 75 H22 UNL 1 1.058 -3.067 1.693 1.00 0.00 H HETATM 76 H23 UNL 1 1.035 -6.332 0.157 1.00 0.00 H HETATM 77 H24 UNL 1 0.917 -5.563 -3.163 1.00 0.00 H HETATM 78 H25 UNL 1 0.895 -2.990 -3.256 1.00 0.00 H HETATM 79 H26 UNL 1 4.155 -0.485 1.047 1.00 0.00 H HETATM 80 H27 UNL 1 6.275 -1.176 3.901 1.00 0.00 H HETATM 81 H28 UNL 1 8.032 -2.073 3.426 1.00 0.00 H HETATM 82 H29 UNL 1 8.840 -2.984 -1.121 1.00 0.00 H HETATM 83 H30 UNL 1 6.745 -2.061 -1.872 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 45 CONECT 3 4 CONECT 4 5 36 54 CONECT 5 6 55 56 CONECT 6 7 7 34 CONECT 7 8 9 CONECT 8 57 CONECT 9 10 10 58 CONECT 10 11 12 CONECT 11 59 CONECT 12 13 34 34 CONECT 13 14 32 60 CONECT 14 15 15 21 CONECT 15 16 17 CONECT 16 61 CONECT 17 18 18 62 CONECT 18 19 20 CONECT 19 63 CONECT 20 21 21 64 CONECT 21 22 CONECT 22 23 CONECT 23 24 32 65 CONECT 24 25 25 31 CONECT 25 26 66 CONECT 26 27 27 67 CONECT 27 28 29 CONECT 28 68 CONECT 29 30 31 31 CONECT 30 69 CONECT 31 70 CONECT 32 33 71 CONECT 33 72 CONECT 34 35 CONECT 35 36 CONECT 36 37 73 CONECT 37 38 38 44 CONECT 38 39 74 CONECT 39 40 40 75 CONECT 40 41 42 CONECT 41 76 CONECT 42 43 44 44 CONECT 43 77 CONECT 44 78 CONECT 45 46 46 53 CONECT 46 47 79 CONECT 47 48 49 49 CONECT 48 80 CONECT 49 50 51 CONECT 50 81 CONECT 51 52 53 53 CONECT 52 82 CONECT 53 83 END