COMPND HMDB0039861 HETATM 1 O1 UNL 1 1.444 -4.530 3.695 1.00 0.00 O HETATM 2 C1 UNL 1 1.070 -3.467 2.895 1.00 0.00 C HETATM 3 C2 UNL 1 1.636 -2.248 3.065 1.00 0.00 C HETATM 4 C3 UNL 1 1.255 -1.192 2.247 1.00 0.00 C HETATM 5 O2 UNL 1 1.832 0.076 2.406 1.00 0.00 O HETATM 6 C4 UNL 1 0.324 -1.386 1.294 1.00 0.00 C HETATM 7 C5 UNL 1 -0.274 -2.640 1.109 1.00 0.00 C HETATM 8 C6 UNL 1 0.109 -3.671 1.916 1.00 0.00 C HETATM 9 O3 UNL 1 -1.223 -2.737 0.117 1.00 0.00 O HETATM 10 C7 UNL 1 -2.047 -1.664 -0.295 1.00 0.00 C HETATM 11 C8 UNL 1 -3.448 -2.073 -0.119 1.00 0.00 C HETATM 12 C9 UNL 1 -4.110 -1.921 1.070 1.00 0.00 C HETATM 13 C10 UNL 1 -5.451 -2.324 1.211 1.00 0.00 C HETATM 14 C11 UNL 1 -6.129 -2.873 0.154 1.00 0.00 C HETATM 15 O4 UNL 1 -7.459 -3.291 0.244 1.00 0.00 O HETATM 16 C12 UNL 1 -5.466 -3.031 -1.057 1.00 0.00 C HETATM 17 O5 UNL 1 -6.174 -3.593 -2.119 1.00 0.00 O HETATM 18 C13 UNL 1 -4.146 -2.625 -1.157 1.00 0.00 C HETATM 19 O6 UNL 1 -1.790 -1.523 -1.711 1.00 0.00 O HETATM 20 C14 UNL 1 -0.453 -1.167 -1.997 1.00 0.00 C HETATM 21 C15 UNL 1 -0.037 -1.425 -3.285 1.00 0.00 C HETATM 22 C16 UNL 1 1.252 -1.121 -3.674 1.00 0.00 C HETATM 23 O7 UNL 1 1.640 -1.396 -4.970 1.00 0.00 O HETATM 24 C17 UNL 1 2.085 -0.554 -2.730 1.00 0.00 C HETATM 25 C18 UNL 1 1.654 -0.298 -1.433 1.00 0.00 C HETATM 26 C19 UNL 1 0.358 -0.603 -1.027 1.00 0.00 C HETATM 27 C20 UNL 1 -0.126 -0.328 0.362 1.00 0.00 C HETATM 28 C21 UNL 1 -1.664 -0.341 0.299 1.00 0.00 C HETATM 29 O8 UNL 1 -2.022 0.709 -0.513 1.00 0.00 O HETATM 30 C22 UNL 1 -2.895 1.632 0.134 1.00 0.00 C HETATM 31 O9 UNL 1 -4.046 1.572 -0.607 1.00 0.00 O HETATM 32 C23 UNL 1 -4.515 2.819 -1.004 1.00 0.00 C HETATM 33 C24 UNL 1 -4.532 3.824 0.098 1.00 0.00 C HETATM 34 O10 UNL 1 -5.117 4.999 -0.424 1.00 0.00 O HETATM 35 C25 UNL 1 -3.114 4.148 0.480 1.00 0.00 C HETATM 36 O11 UNL 1 -3.091 4.491 1.855 1.00 0.00 O HETATM 37 C26 UNL 1 -2.249 2.964 0.238 1.00 0.00 C HETATM 38 O12 UNL 1 -1.413 3.266 -0.854 1.00 0.00 O HETATM 39 O13 UNL 1 2.540 0.278 -0.514 1.00 0.00 O HETATM 40 C27 UNL 1 3.671 0.941 -1.046 1.00 0.00 C HETATM 41 C28 UNL 1 4.643 1.229 0.028 1.00 0.00 C HETATM 42 C29 UNL 1 5.234 2.464 0.129 1.00 0.00 C HETATM 43 C30 UNL 1 6.152 2.751 1.119 1.00 0.00 C HETATM 44 C31 UNL 1 6.517 1.792 2.067 1.00 0.00 C HETATM 45 O14 UNL 1 7.433 2.135 3.037 1.00 0.00 O HETATM 46 C32 UNL 1 5.928 0.558 1.966 1.00 0.00 C HETATM 47 O15 UNL 1 6.261 -0.424 2.870 1.00 0.00 O HETATM 48 C33 UNL 1 4.997 0.277 0.961 1.00 0.00 C HETATM 49 C34 UNL 1 4.333 -0.094 -1.956 1.00 0.00 C HETATM 50 O16 UNL 1 5.640 0.272 -2.234 1.00 0.00 O HETATM 51 C35 UNL 1 3.477 -0.236 -3.171 1.00 0.00 C HETATM 52 H1 UNL 1 2.227 -5.142 3.418 1.00 0.00 H HETATM 53 H2 UNL 1 2.383 -2.022 3.823 1.00 0.00 H HETATM 54 H3 UNL 1 2.533 0.237 3.121 1.00 0.00 H HETATM 55 H4 UNL 1 -0.351 -4.656 1.789 1.00 0.00 H HETATM 56 H5 UNL 1 -3.595 -1.503 1.913 1.00 0.00 H HETATM 57 H6 UNL 1 -5.940 -2.195 2.172 1.00 0.00 H HETATM 58 H7 UNL 1 -7.942 -3.685 -0.541 1.00 0.00 H HETATM 59 H8 UNL 1 -5.669 -3.697 -2.995 1.00 0.00 H HETATM 60 H9 UNL 1 -3.672 -2.777 -2.124 1.00 0.00 H HETATM 61 H10 UNL 1 -0.715 -1.872 -4.025 1.00 0.00 H HETATM 62 H11 UNL 1 2.556 -1.194 -5.336 1.00 0.00 H HETATM 63 H12 UNL 1 0.252 0.640 0.669 1.00 0.00 H HETATM 64 H13 UNL 1 -2.108 -0.294 1.314 1.00 0.00 H HETATM 65 H14 UNL 1 -3.037 1.190 1.155 1.00 0.00 H HETATM 66 H15 UNL 1 -5.493 2.720 -1.517 1.00 0.00 H HETATM 67 H16 UNL 1 -3.811 3.172 -1.781 1.00 0.00 H HETATM 68 H17 UNL 1 -5.132 3.524 0.971 1.00 0.00 H HETATM 69 H18 UNL 1 -4.391 5.565 -0.811 1.00 0.00 H HETATM 70 H19 UNL 1 -2.797 5.036 -0.126 1.00 0.00 H HETATM 71 H20 UNL 1 -3.841 4.039 2.317 1.00 0.00 H HETATM 72 H21 UNL 1 -1.529 2.930 1.130 1.00 0.00 H HETATM 73 H22 UNL 1 -0.498 3.425 -0.596 1.00 0.00 H HETATM 74 H23 UNL 1 3.391 1.860 -1.601 1.00 0.00 H HETATM 75 H24 UNL 1 4.949 3.206 -0.626 1.00 0.00 H HETATM 76 H25 UNL 1 6.623 3.719 1.198 1.00 0.00 H HETATM 77 H26 UNL 1 7.768 1.536 3.760 1.00 0.00 H HETATM 78 H27 UNL 1 6.928 -0.281 3.600 1.00 0.00 H HETATM 79 H28 UNL 1 4.551 -0.696 0.914 1.00 0.00 H HETATM 80 H29 UNL 1 4.312 -1.062 -1.406 1.00 0.00 H HETATM 81 H30 UNL 1 6.214 0.193 -1.415 1.00 0.00 H HETATM 82 H31 UNL 1 3.505 0.729 -3.727 1.00 0.00 H HETATM 83 H32 UNL 1 3.836 -1.071 -3.806 1.00 0.00 H CONECT 1 2 52 CONECT 2 3 3 8 CONECT 3 4 53 CONECT 4 5 6 6 CONECT 5 54 CONECT 6 7 27 CONECT 7 8 8 9 CONECT 8 55 CONECT 9 10 CONECT 10 11 19 28 CONECT 11 12 12 18 CONECT 12 13 56 CONECT 13 14 14 57 CONECT 14 15 16 CONECT 15 58 CONECT 16 17 18 18 CONECT 17 59 CONECT 18 60 CONECT 19 20 CONECT 20 21 21 26 CONECT 21 22 61 CONECT 22 23 24 24 CONECT 23 62 CONECT 24 25 51 CONECT 25 26 26 39 CONECT 26 27 CONECT 27 28 63 CONECT 28 29 64 CONECT 29 30 CONECT 30 31 37 65 CONECT 31 32 CONECT 32 33 66 67 CONECT 33 34 35 68 CONECT 34 69 CONECT 35 36 37 70 CONECT 36 71 CONECT 37 38 72 CONECT 38 73 CONECT 39 40 CONECT 40 41 49 74 CONECT 41 42 42 48 CONECT 42 43 75 CONECT 43 44 44 76 CONECT 44 45 46 CONECT 45 77 CONECT 46 47 48 48 CONECT 47 78 CONECT 48 79 CONECT 49 50 51 80 CONECT 50 81 CONECT 51 82 83 END