COMPND HMDB0259007 HETATM 1 C1 UNL 1 1.599 3.684 -0.569 1.00 0.00 C HETATM 2 O1 UNL 1 1.321 2.875 0.580 1.00 0.00 O HETATM 3 C2 UNL 1 0.775 1.634 0.339 1.00 0.00 C HETATM 4 C3 UNL 1 1.614 0.538 0.153 1.00 0.00 C HETATM 5 O2 UNL 1 2.956 0.744 0.217 1.00 0.00 O HETATM 6 C4 UNL 1 3.997 -0.190 0.065 1.00 0.00 C HETATM 7 O3 UNL 1 4.659 -0.243 1.279 1.00 0.00 O HETATM 8 C5 UNL 1 5.818 -0.969 1.303 1.00 0.00 C HETATM 9 C6 UNL 1 5.542 -2.395 0.909 1.00 0.00 C HETATM 10 O4 UNL 1 6.731 -3.144 0.945 1.00 0.00 O HETATM 11 C7 UNL 1 6.877 -0.399 0.375 1.00 0.00 C HETATM 12 O5 UNL 1 7.403 -1.409 -0.397 1.00 0.00 O HETATM 13 C8 UNL 1 6.283 0.681 -0.509 1.00 0.00 C HETATM 14 O6 UNL 1 6.195 1.898 0.135 1.00 0.00 O HETATM 15 C9 UNL 1 4.962 0.203 -1.014 1.00 0.00 C HETATM 16 O7 UNL 1 4.405 1.123 -1.907 1.00 0.00 O HETATM 17 C10 UNL 1 1.061 -0.719 -0.090 1.00 0.00 C HETATM 18 C11 UNL 1 -0.276 -0.857 -0.143 1.00 0.00 C HETATM 19 C12 UNL 1 -1.104 0.283 0.047 1.00 0.00 C HETATM 20 C13 UNL 1 -0.588 1.512 0.290 1.00 0.00 C HETATM 21 O8 UNL 1 -1.386 2.608 0.493 1.00 0.00 O HETATM 22 C14 UNL 1 -1.822 3.024 1.783 1.00 0.00 C HETATM 23 C15 UNL 1 -2.555 0.341 -0.053 1.00 0.00 C HETATM 24 C16 UNL 1 -2.730 1.562 -0.670 1.00 0.00 C HETATM 25 C17 UNL 1 -3.909 2.272 -0.626 1.00 0.00 C HETATM 26 C18 UNL 1 -5.161 1.895 -0.164 1.00 0.00 C HETATM 27 S1 UNL 1 -6.488 3.067 -0.355 1.00 0.00 S HETATM 28 C19 UNL 1 -6.653 4.169 1.054 1.00 0.00 C HETATM 29 C20 UNL 1 -5.525 0.706 0.438 1.00 0.00 C HETATM 30 O9 UNL 1 -6.721 0.638 0.860 1.00 0.00 O HETATM 31 C21 UNL 1 -4.776 -0.439 0.654 1.00 0.00 C HETATM 32 C22 UNL 1 -3.448 -0.645 0.354 1.00 0.00 C HETATM 33 C23 UNL 1 -3.196 -2.102 0.539 1.00 0.00 C HETATM 34 N1 UNL 1 -3.783 -2.875 -0.544 1.00 0.00 N HETATM 35 C24 UNL 1 -4.856 -3.776 -0.332 1.00 0.00 C HETATM 36 C25 UNL 1 -5.393 -4.523 -1.494 1.00 0.00 C HETATM 37 O10 UNL 1 -5.385 -3.983 0.789 1.00 0.00 O HETATM 38 C26 UNL 1 -1.775 -2.458 0.795 1.00 0.00 C HETATM 39 C27 UNL 1 -0.823 -2.231 -0.362 1.00 0.00 C HETATM 40 H1 UNL 1 1.987 3.035 -1.373 1.00 0.00 H HETATM 41 H2 UNL 1 0.622 4.082 -0.908 1.00 0.00 H HETATM 42 H3 UNL 1 2.330 4.472 -0.338 1.00 0.00 H HETATM 43 H4 UNL 1 3.617 -1.215 -0.128 1.00 0.00 H HETATM 44 H5 UNL 1 6.174 -0.970 2.360 1.00 0.00 H HETATM 45 H6 UNL 1 4.852 -2.895 1.619 1.00 0.00 H HETATM 46 H7 UNL 1 5.130 -2.528 -0.094 1.00 0.00 H HETATM 47 H8 UNL 1 6.802 -3.779 0.200 1.00 0.00 H HETATM 48 H9 UNL 1 7.666 0.053 0.990 1.00 0.00 H HETATM 49 H10 UNL 1 7.650 -1.122 -1.293 1.00 0.00 H HETATM 50 H11 UNL 1 6.962 0.779 -1.386 1.00 0.00 H HETATM 51 H12 UNL 1 6.000 1.708 1.102 1.00 0.00 H HETATM 52 H13 UNL 1 5.172 -0.703 -1.639 1.00 0.00 H HETATM 53 H14 UNL 1 4.714 2.045 -1.732 1.00 0.00 H HETATM 54 H15 UNL 1 1.669 -1.603 -0.239 1.00 0.00 H HETATM 55 H16 UNL 1 -2.656 2.381 2.120 1.00 0.00 H HETATM 56 H17 UNL 1 -1.022 3.047 2.522 1.00 0.00 H HETATM 57 H18 UNL 1 -2.192 4.071 1.654 1.00 0.00 H HETATM 58 H19 UNL 1 -1.870 1.881 -1.211 1.00 0.00 H HETATM 59 H20 UNL 1 -3.833 3.260 -1.010 1.00 0.00 H HETATM 60 H21 UNL 1 -5.872 4.968 1.024 1.00 0.00 H HETATM 61 H22 UNL 1 -6.571 3.552 1.989 1.00 0.00 H HETATM 62 H23 UNL 1 -7.682 4.625 0.995 1.00 0.00 H HETATM 63 H24 UNL 1 -5.279 -1.254 1.102 1.00 0.00 H HETATM 64 H25 UNL 1 -3.760 -2.380 1.464 1.00 0.00 H HETATM 65 H26 UNL 1 -3.395 -2.753 -1.495 1.00 0.00 H HETATM 66 H27 UNL 1 -6.267 -4.020 -1.945 1.00 0.00 H HETATM 67 H28 UNL 1 -5.735 -5.530 -1.174 1.00 0.00 H HETATM 68 H29 UNL 1 -4.578 -4.655 -2.224 1.00 0.00 H HETATM 69 H30 UNL 1 -1.440 -1.889 1.691 1.00 0.00 H HETATM 70 H31 UNL 1 -1.730 -3.527 1.040 1.00 0.00 H HETATM 71 H32 UNL 1 -1.309 -2.302 -1.334 1.00 0.00 H HETATM 72 H33 UNL 1 0.002 -2.935 -0.279 1.00 0.00 H CONECT 1 2 40 41 42 CONECT 2 3 CONECT 3 4 4 20 CONECT 4 5 17 CONECT 5 6 CONECT 6 7 15 43 CONECT 7 8 CONECT 8 9 11 44 CONECT 9 10 45 46 CONECT 10 47 CONECT 11 12 13 48 CONECT 12 49 CONECT 13 14 15 50 CONECT 14 51 CONECT 15 16 52 CONECT 16 53 CONECT 17 18 18 54 CONECT 18 19 39 CONECT 19 20 20 23 CONECT 20 21 CONECT 21 22 CONECT 22 55 56 57 CONECT 23 24 24 32 CONECT 24 25 58 CONECT 25 26 26 59 CONECT 26 27 29 CONECT 27 28 CONECT 28 60 61 62 CONECT 29 30 30 31 CONECT 31 32 32 63 CONECT 32 33 CONECT 33 34 38 64 CONECT 34 35 65 CONECT 35 36 37 37 CONECT 36 66 67 68 CONECT 38 39 69 70 CONECT 39 71 72 END