COMPND HMDB0301886 HETATM 1 O1 UNL 1 7.718 -1.468 2.779 1.00 0.00 O HETATM 2 C1 UNL 1 8.066 -1.112 1.631 1.00 0.00 C HETATM 3 O2 UNL 1 7.092 -0.825 0.688 1.00 0.00 O HETATM 4 C2 UNL 1 5.708 -0.915 0.973 1.00 0.00 C HETATM 5 C3 UNL 1 5.006 -0.521 -0.327 1.00 0.00 C HETATM 6 O3 UNL 1 3.648 -0.575 -0.109 1.00 0.00 O HETATM 7 C4 UNL 1 2.893 -0.309 -1.217 1.00 0.00 C HETATM 8 O4 UNL 1 1.823 0.527 -0.866 1.00 0.00 O HETATM 9 C5 UNL 1 0.609 -0.036 -1.253 1.00 0.00 C HETATM 10 C6 UNL 1 -0.489 0.934 -0.887 1.00 0.00 C HETATM 11 O5 UNL 1 -1.717 0.569 -1.236 1.00 0.00 O HETATM 12 C7 UNL 1 -2.769 0.605 -0.294 1.00 0.00 C HETATM 13 O6 UNL 1 -2.931 -0.616 0.181 1.00 0.00 O HETATM 14 C8 UNL 1 -3.260 -1.814 0.493 1.00 0.00 C HETATM 15 C9 UNL 1 -2.380 -2.493 1.388 1.00 0.00 C HETATM 16 C10 UNL 1 -2.568 -3.774 1.813 1.00 0.00 C HETATM 17 C11 UNL 1 -1.719 -4.429 2.673 1.00 0.00 C HETATM 18 O7 UNL 1 -0.608 -3.758 3.144 1.00 0.00 O HETATM 19 C12 UNL 1 -1.942 -5.721 3.074 1.00 0.00 C HETATM 20 C13 UNL 1 -3.041 -6.391 2.610 1.00 0.00 C HETATM 21 O8 UNL 1 -3.250 -7.708 3.030 1.00 0.00 O HETATM 22 C14 UNL 1 -3.890 -5.740 1.752 1.00 0.00 C HETATM 23 C15 UNL 1 -3.688 -4.432 1.330 1.00 0.00 C HETATM 24 O9 UNL 1 -4.488 -3.826 0.525 1.00 0.00 O1+ HETATM 25 C16 UNL 1 -4.337 -2.563 0.085 1.00 0.00 C HETATM 26 C17 UNL 1 -5.395 -2.143 -0.811 1.00 0.00 C HETATM 27 C18 UNL 1 -5.818 -0.860 -0.914 1.00 0.00 C HETATM 28 C19 UNL 1 -6.778 -0.457 -1.849 1.00 0.00 C HETATM 29 C20 UNL 1 -7.333 -1.371 -2.710 1.00 0.00 C HETATM 30 O10 UNL 1 -8.296 -0.963 -3.647 1.00 0.00 O HETATM 31 C21 UNL 1 -6.923 -2.682 -2.627 1.00 0.00 C HETATM 32 O11 UNL 1 -7.439 -3.665 -3.462 1.00 0.00 O HETATM 33 C22 UNL 1 -5.966 -3.058 -1.687 1.00 0.00 C HETATM 34 C23 UNL 1 -2.733 1.751 0.649 1.00 0.00 C HETATM 35 O12 UNL 1 -3.528 2.826 0.175 1.00 0.00 O HETATM 36 C24 UNL 1 -4.539 3.170 1.034 1.00 0.00 C HETATM 37 C25 UNL 1 -5.339 4.356 0.564 1.00 0.00 C HETATM 38 O13 UNL 1 -4.548 5.494 0.436 1.00 0.00 O HETATM 39 C26 UNL 1 -4.986 6.226 -0.636 1.00 0.00 C HETATM 40 O14 UNL 1 -3.950 7.036 -1.113 1.00 0.00 O HETATM 41 C27 UNL 1 -5.376 5.172 -1.644 1.00 0.00 C HETATM 42 O15 UNL 1 -6.316 5.648 -2.556 1.00 0.00 O HETATM 43 C28 UNL 1 -5.974 4.102 -0.758 1.00 0.00 C HETATM 44 O16 UNL 1 -5.743 2.828 -1.246 1.00 0.00 O HETATM 45 C29 UNL 1 -1.369 2.353 0.834 1.00 0.00 C HETATM 46 O17 UNL 1 -1.235 3.018 2.051 1.00 0.00 O HETATM 47 C30 UNL 1 -0.292 1.361 0.548 1.00 0.00 C HETATM 48 O18 UNL 1 -0.169 0.333 1.444 1.00 0.00 O HETATM 49 C31 UNL 1 3.665 0.483 -2.270 1.00 0.00 C HETATM 50 O19 UNL 1 4.467 -0.315 -3.057 1.00 0.00 O HETATM 51 C32 UNL 1 4.428 1.563 -1.520 1.00 0.00 C HETATM 52 O20 UNL 1 3.515 2.165 -0.644 1.00 0.00 O HETATM 53 C33 UNL 1 5.490 0.860 -0.683 1.00 0.00 C HETATM 54 O21 UNL 1 6.674 0.800 -1.452 1.00 0.00 O HETATM 55 C34 UNL 1 9.482 -0.993 1.262 1.00 0.00 C HETATM 56 C35 UNL 1 10.479 -1.282 2.186 1.00 0.00 C HETATM 57 C36 UNL 1 11.828 -1.164 1.835 1.00 0.00 C HETATM 58 C37 UNL 1 12.182 -0.767 0.588 1.00 0.00 C HETATM 59 O22 UNL 1 13.520 -0.652 0.247 1.00 0.00 O HETATM 60 C38 UNL 1 11.190 -0.475 -0.343 1.00 0.00 C HETATM 61 C39 UNL 1 9.868 -0.592 0.006 1.00 0.00 C HETATM 62 H1 UNL 1 5.446 -1.945 1.283 1.00 0.00 H HETATM 63 H2 UNL 1 5.398 -0.190 1.760 1.00 0.00 H HETATM 64 H3 UNL 1 5.331 -1.262 -1.105 1.00 0.00 H HETATM 65 H4 UNL 1 2.461 -1.221 -1.662 1.00 0.00 H HETATM 66 H5 UNL 1 0.526 -1.014 -0.788 1.00 0.00 H HETATM 67 H6 UNL 1 0.624 -0.229 -2.363 1.00 0.00 H HETATM 68 H7 UNL 1 -0.232 1.867 -1.489 1.00 0.00 H HETATM 69 H8 UNL 1 -3.638 0.866 -1.024 1.00 0.00 H HETATM 70 H9 UNL 1 -1.511 -1.981 1.764 1.00 0.00 H HETATM 71 H10 UNL 1 0.072 -4.149 3.774 1.00 0.00 H HETATM 72 H11 UNL 1 -1.266 -6.246 3.760 1.00 0.00 H HETATM 73 H12 UNL 1 -2.850 -8.487 2.487 1.00 0.00 H HETATM 74 H13 UNL 1 -4.760 -6.262 1.386 1.00 0.00 H HETATM 75 H14 UNL 1 -5.440 -0.134 -0.208 1.00 0.00 H HETATM 76 H15 UNL 1 -7.101 0.567 -1.914 1.00 0.00 H HETATM 77 H16 UNL 1 -8.714 -1.613 -4.290 1.00 0.00 H HETATM 78 H17 UNL 1 -8.123 -3.542 -4.173 1.00 0.00 H HETATM 79 H18 UNL 1 -5.655 -4.080 -1.630 1.00 0.00 H HETATM 80 H19 UNL 1 -3.184 1.505 1.641 1.00 0.00 H HETATM 81 H20 UNL 1 -5.255 2.302 1.044 1.00 0.00 H HETATM 82 H21 UNL 1 -4.150 3.294 2.041 1.00 0.00 H HETATM 83 H22 UNL 1 -6.085 4.565 1.369 1.00 0.00 H HETATM 84 H23 UNL 1 -5.859 6.828 -0.325 1.00 0.00 H HETATM 85 H24 UNL 1 -3.149 6.961 -0.517 1.00 0.00 H HETATM 86 H25 UNL 1 -4.478 4.772 -2.145 1.00 0.00 H HETATM 87 H26 UNL 1 -6.072 6.589 -2.842 1.00 0.00 H HETATM 88 H27 UNL 1 -7.082 4.320 -0.737 1.00 0.00 H HETATM 89 H28 UNL 1 -6.081 2.756 -2.197 1.00 0.00 H HETATM 90 H29 UNL 1 -1.232 3.169 0.058 1.00 0.00 H HETATM 91 H30 UNL 1 -0.468 2.621 2.519 1.00 0.00 H HETATM 92 H31 UNL 1 0.682 1.937 0.613 1.00 0.00 H HETATM 93 H32 UNL 1 -0.564 0.604 2.304 1.00 0.00 H HETATM 94 H33 UNL 1 2.942 1.031 -2.931 1.00 0.00 H HETATM 95 H34 UNL 1 4.552 0.142 -3.943 1.00 0.00 H HETATM 96 H35 UNL 1 4.862 2.246 -2.248 1.00 0.00 H HETATM 97 H36 UNL 1 3.545 1.727 0.255 1.00 0.00 H HETATM 98 H37 UNL 1 5.625 1.476 0.225 1.00 0.00 H HETATM 99 H38 UNL 1 7.293 1.475 -1.053 1.00 0.00 H HETATM 100 H39 UNL 1 10.148 -1.592 3.155 1.00 0.00 H HETATM 101 H40 UNL 1 12.590 -1.395 2.573 1.00 0.00 H HETATM 102 H41 UNL 1 13.982 -1.472 -0.144 1.00 0.00 H HETATM 103 H42 UNL 1 11.522 -0.161 -1.327 1.00 0.00 H HETATM 104 H43 UNL 1 9.111 -0.361 -0.726 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 55 CONECT 3 4 CONECT 4 5 62 63 CONECT 5 6 53 64 CONECT 6 7 CONECT 7 8 49 65 CONECT 8 9 CONECT 9 10 66 67 CONECT 10 11 47 68 CONECT 11 12 CONECT 12 13 34 69 CONECT 13 14 CONECT 14 15 15 25 CONECT 15 16 70 CONECT 16 17 17 23 CONECT 17 18 19 CONECT 18 71 CONECT 19 20 20 72 CONECT 20 21 22 CONECT 21 73 CONECT 22 23 23 74 CONECT 23 24 CONECT 24 25 25 CONECT 25 26 CONECT 26 27 27 33 CONECT 27 28 75 CONECT 28 29 29 76 CONECT 29 30 31 CONECT 30 77 CONECT 31 32 33 33 CONECT 32 78 CONECT 33 79 CONECT 34 35 45 80 CONECT 35 36 CONECT 36 37 81 82 CONECT 37 38 43 83 CONECT 38 39 CONECT 39 40 41 84 CONECT 40 85 CONECT 41 42 43 86 CONECT 42 87 CONECT 43 44 88 CONECT 44 89 CONECT 45 46 47 90 CONECT 46 91 CONECT 47 48 92 CONECT 48 93 CONECT 49 50 51 94 CONECT 50 95 CONECT 51 52 53 96 CONECT 52 97 CONECT 53 54 98 CONECT 54 99 CONECT 55 56 56 61 CONECT 56 57 100 CONECT 57 58 58 101 CONECT 58 59 60 CONECT 59 102 CONECT 60 61 61 103 CONECT 61 104 END