COMPND HMDB0040548 HETATM 1 O1 UNL 1 1.423 -0.283 3.024 1.00 0.00 O HETATM 2 C1 UNL 1 1.361 -1.135 2.101 1.00 0.00 C HETATM 3 C2 UNL 1 1.142 -0.815 0.768 1.00 0.00 C HETATM 4 O2 UNL 1 0.998 0.534 0.509 1.00 0.00 O HETATM 5 C3 UNL 1 2.096 1.336 0.167 1.00 0.00 C HETATM 6 O3 UNL 1 2.566 2.041 1.314 1.00 0.00 O HETATM 7 C4 UNL 1 3.931 2.235 1.079 1.00 0.00 C HETATM 8 C5 UNL 1 4.554 3.144 2.091 1.00 0.00 C HETATM 9 O4 UNL 1 5.893 3.273 1.768 1.00 0.00 O HETATM 10 C6 UNL 1 4.245 2.577 -0.346 1.00 0.00 C HETATM 11 O5 UNL 1 5.298 3.515 -0.439 1.00 0.00 O HETATM 12 C7 UNL 1 3.092 3.147 -1.104 1.00 0.00 C HETATM 13 O6 UNL 1 2.933 4.517 -0.815 1.00 0.00 O HETATM 14 C8 UNL 1 1.789 2.401 -0.852 1.00 0.00 C HETATM 15 O7 UNL 1 0.885 3.301 -0.243 1.00 0.00 O HETATM 16 C9 UNL 1 1.088 -1.816 -0.168 1.00 0.00 C HETATM 17 C10 UNL 1 0.863 -1.535 -1.567 1.00 0.00 C HETATM 18 C11 UNL 1 1.984 -1.250 -2.331 1.00 0.00 C HETATM 19 C12 UNL 1 1.893 -0.956 -3.666 1.00 0.00 C HETATM 20 O8 UNL 1 3.077 -0.673 -4.401 1.00 0.00 O HETATM 21 C13 UNL 1 0.682 -0.931 -4.303 1.00 0.00 C HETATM 22 O9 UNL 1 0.543 -0.639 -5.644 1.00 0.00 O HETATM 23 C14 UNL 1 -0.441 -1.217 -3.545 1.00 0.00 C HETATM 24 O10 UNL 1 -1.664 -1.196 -4.199 1.00 0.00 O HETATM 25 C15 UNL 1 -0.364 -1.522 -2.168 1.00 0.00 C HETATM 26 C16 UNL 1 -1.619 -1.843 -1.504 1.00 0.00 C HETATM 27 C17 UNL 1 -2.574 -0.884 -1.323 1.00 0.00 C HETATM 28 C18 UNL 1 -2.321 0.545 -1.616 1.00 0.00 C HETATM 29 O11 UNL 1 -1.763 1.071 -0.407 1.00 0.00 O HETATM 30 C19 UNL 1 -2.478 1.690 0.580 1.00 0.00 C HETATM 31 C20 UNL 1 -1.973 1.834 1.880 1.00 0.00 C HETATM 32 C21 UNL 1 -2.745 2.475 2.832 1.00 0.00 C HETATM 33 O12 UNL 1 -2.306 2.651 4.139 1.00 0.00 O HETATM 34 C22 UNL 1 -4.014 2.980 2.523 1.00 0.00 C HETATM 35 C23 UNL 1 -4.510 2.840 1.250 1.00 0.00 C HETATM 36 O13 UNL 1 -5.764 3.338 0.933 1.00 0.00 O HETATM 37 C24 UNL 1 -3.712 2.187 0.300 1.00 0.00 C HETATM 38 C25 UNL 1 -4.291 2.071 -1.032 1.00 0.00 C HETATM 39 C26 UNL 1 -3.532 1.326 -2.023 1.00 0.00 C HETATM 40 O14 UNL 1 -4.399 0.429 -2.692 1.00 0.00 O HETATM 41 C27 UNL 1 -3.816 -1.217 -0.769 1.00 0.00 C HETATM 42 C28 UNL 1 -4.120 -2.498 -0.391 1.00 0.00 C HETATM 43 O15 UNL 1 -5.362 -2.853 0.167 1.00 0.00 O HETATM 44 C29 UNL 1 -3.140 -3.460 -0.582 1.00 0.00 C HETATM 45 O16 UNL 1 -3.462 -4.765 -0.192 1.00 0.00 O HETATM 46 C30 UNL 1 -1.914 -3.156 -1.125 1.00 0.00 C HETATM 47 O17 UNL 1 -0.998 -4.170 -1.287 1.00 0.00 O HETATM 48 O18 UNL 1 1.249 -3.039 0.242 1.00 0.00 O HETATM 49 C31 UNL 1 1.459 -3.407 1.478 1.00 0.00 C HETATM 50 C32 UNL 1 1.618 -4.729 1.810 1.00 0.00 C HETATM 51 C33 UNL 1 1.835 -5.088 3.112 1.00 0.00 C HETATM 52 O19 UNL 1 2.003 -6.419 3.499 1.00 0.00 O HETATM 53 C34 UNL 1 1.900 -4.142 4.113 1.00 0.00 C HETATM 54 C35 UNL 1 1.744 -2.814 3.791 1.00 0.00 C HETATM 55 O20 UNL 1 1.795 -1.791 4.749 1.00 0.00 O HETATM 56 C36 UNL 1 1.527 -2.469 2.491 1.00 0.00 C HETATM 57 H1 UNL 1 2.919 0.681 -0.103 1.00 0.00 H HETATM 58 H2 UNL 1 4.389 1.219 1.257 1.00 0.00 H HETATM 59 H3 UNL 1 4.507 2.618 3.077 1.00 0.00 H HETATM 60 H4 UNL 1 4.078 4.127 2.133 1.00 0.00 H HETATM 61 H5 UNL 1 6.517 3.136 2.524 1.00 0.00 H HETATM 62 H6 UNL 1 4.611 1.692 -0.930 1.00 0.00 H HETATM 63 H7 UNL 1 6.134 3.117 -0.752 1.00 0.00 H HETATM 64 H8 UNL 1 3.305 3.084 -2.189 1.00 0.00 H HETATM 65 H9 UNL 1 3.696 5.020 -1.157 1.00 0.00 H HETATM 66 H10 UNL 1 1.322 2.028 -1.775 1.00 0.00 H HETATM 67 H11 UNL 1 1.263 3.589 0.638 1.00 0.00 H HETATM 68 H12 UNL 1 2.984 -1.253 -1.885 1.00 0.00 H HETATM 69 H13 UNL 1 3.011 -0.428 -5.349 1.00 0.00 H HETATM 70 H14 UNL 1 1.284 -0.422 -6.283 1.00 0.00 H HETATM 71 H15 UNL 1 -2.558 -1.375 -3.797 1.00 0.00 H HETATM 72 H16 UNL 1 -1.530 0.682 -2.359 1.00 0.00 H HETATM 73 H17 UNL 1 -0.995 1.450 2.134 1.00 0.00 H HETATM 74 H18 UNL 1 -1.789 3.486 4.394 1.00 0.00 H HETATM 75 H19 UNL 1 -4.576 3.470 3.293 1.00 0.00 H HETATM 76 H20 UNL 1 -6.218 3.293 0.054 1.00 0.00 H HETATM 77 H21 UNL 1 -4.454 3.143 -1.389 1.00 0.00 H HETATM 78 H22 UNL 1 -5.360 1.726 -0.896 1.00 0.00 H HETATM 79 H23 UNL 1 -3.229 2.028 -2.869 1.00 0.00 H HETATM 80 H24 UNL 1 -4.918 0.889 -3.396 1.00 0.00 H HETATM 81 H25 UNL 1 -4.571 -0.473 -0.614 1.00 0.00 H HETATM 82 H26 UNL 1 -6.022 -2.093 0.270 1.00 0.00 H HETATM 83 H27 UNL 1 -4.341 -5.000 0.210 1.00 0.00 H HETATM 84 H28 UNL 1 -1.229 -5.107 -1.006 1.00 0.00 H HETATM 85 H29 UNL 1 1.575 -5.499 1.058 1.00 0.00 H HETATM 86 H30 UNL 1 1.974 -7.160 2.836 1.00 0.00 H HETATM 87 H31 UNL 1 2.077 -4.425 5.161 1.00 0.00 H HETATM 88 H32 UNL 1 1.955 -1.985 5.736 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 56 CONECT 3 4 16 16 CONECT 4 5 CONECT 5 6 14 57 CONECT 6 7 CONECT 7 8 10 58 CONECT 8 9 59 60 CONECT 9 61 CONECT 10 11 12 62 CONECT 11 63 CONECT 12 13 14 64 CONECT 13 65 CONECT 14 15 66 CONECT 15 67 CONECT 16 17 48 CONECT 17 18 18 25 CONECT 18 19 68 CONECT 19 20 21 21 CONECT 20 69 CONECT 21 22 23 CONECT 22 70 CONECT 23 24 25 25 CONECT 24 71 CONECT 25 26 CONECT 26 27 46 46 CONECT 27 28 41 41 CONECT 28 29 39 72 CONECT 29 30 CONECT 30 31 31 37 CONECT 31 32 73 CONECT 32 33 34 34 CONECT 33 74 CONECT 34 35 75 CONECT 35 36 37 37 CONECT 36 76 CONECT 37 38 CONECT 38 39 77 78 CONECT 39 40 79 CONECT 40 80 CONECT 41 42 81 CONECT 42 43 44 44 CONECT 43 82 CONECT 44 45 46 CONECT 45 83 CONECT 46 47 CONECT 47 84 CONECT 48 49 CONECT 49 50 50 56 CONECT 50 51 85 CONECT 51 52 53 53 CONECT 52 86 CONECT 53 54 87 CONECT 54 55 56 56 CONECT 55 88 END