COMPND HMDB0041423 HETATM 1 C1 UNL 1 -5.542 3.381 1.545 1.00 0.00 C HETATM 2 C2 UNL 1 -6.033 3.584 0.163 1.00 0.00 C HETATM 3 C3 UNL 1 -6.560 4.945 -0.274 1.00 0.00 C HETATM 4 C4 UNL 1 -6.085 2.617 -0.719 1.00 0.00 C HETATM 5 C5 UNL 1 -5.677 1.239 -0.457 1.00 0.00 C HETATM 6 C6 UNL 1 -4.618 0.718 -1.357 1.00 0.00 C HETATM 7 C7 UNL 1 -4.937 0.547 -2.674 1.00 0.00 C HETATM 8 O1 UNL 1 -6.201 0.948 -3.137 1.00 0.00 O HETATM 9 C8 UNL 1 -4.049 -0.008 -3.548 1.00 0.00 C HETATM 10 C9 UNL 1 -2.799 -0.411 -3.098 1.00 0.00 C HETATM 11 C10 UNL 1 -2.420 -0.262 -1.753 1.00 0.00 C HETATM 12 C11 UNL 1 -1.144 -0.892 -1.380 1.00 0.00 C HETATM 13 O2 UNL 1 -0.458 -1.241 -2.411 1.00 0.00 O HETATM 14 C12 UNL 1 -0.713 -1.116 -0.036 1.00 0.00 C HETATM 15 C13 UNL 1 0.635 -1.479 0.386 1.00 0.00 C HETATM 16 C14 UNL 1 1.797 -0.645 0.122 1.00 0.00 C HETATM 17 C15 UNL 1 2.362 0.046 1.215 1.00 0.00 C HETATM 18 O3 UNL 1 1.725 0.034 2.445 1.00 0.00 O HETATM 19 C16 UNL 1 3.533 0.740 1.090 1.00 0.00 C HETATM 20 C17 UNL 1 4.228 0.799 -0.113 1.00 0.00 C HETATM 21 C18 UNL 1 5.433 1.599 -0.279 1.00 0.00 C HETATM 22 C19 UNL 1 6.301 1.602 -1.310 1.00 0.00 C HETATM 23 C20 UNL 1 7.301 2.513 -1.052 1.00 0.00 C HETATM 24 C21 UNL 1 8.428 2.954 -1.705 1.00 0.00 C HETATM 25 C22 UNL 1 9.270 3.915 -1.185 1.00 0.00 C HETATM 26 C23 UNL 1 8.939 4.449 0.066 1.00 0.00 C HETATM 27 O4 UNL 1 9.770 5.411 0.600 1.00 0.00 O HETATM 28 C24 UNL 1 7.801 3.999 0.721 1.00 0.00 C HETATM 29 C25 UNL 1 6.975 3.043 0.189 1.00 0.00 C HETATM 30 O5 UNL 1 5.864 2.475 0.610 1.00 0.00 O HETATM 31 C26 UNL 1 3.684 0.128 -1.163 1.00 0.00 C HETATM 32 C27 UNL 1 2.491 -0.580 -1.038 1.00 0.00 C HETATM 33 O6 UNL 1 2.080 -1.218 -2.185 1.00 0.00 O HETATM 34 C28 UNL 1 0.700 -1.933 1.799 1.00 0.00 C HETATM 35 C29 UNL 1 -0.284 -2.072 2.636 1.00 0.00 C HETATM 36 C30 UNL 1 -0.032 -2.539 4.034 1.00 0.00 C HETATM 37 C31 UNL 1 -1.645 -1.760 2.119 1.00 0.00 C HETATM 38 C32 UNL 1 -1.653 -2.145 0.661 1.00 0.00 C HETATM 39 C33 UNL 1 -1.292 -3.544 0.482 1.00 0.00 C HETATM 40 C34 UNL 1 -1.436 -4.401 1.576 1.00 0.00 C HETATM 41 C35 UNL 1 -1.153 -5.765 1.492 1.00 0.00 C HETATM 42 C36 UNL 1 -0.723 -6.302 0.325 1.00 0.00 C HETATM 43 O7 UNL 1 -0.447 -7.686 0.288 1.00 0.00 O HETATM 44 C37 UNL 1 -0.567 -5.501 -0.775 1.00 0.00 C HETATM 45 C38 UNL 1 -0.856 -4.136 -0.677 1.00 0.00 C HETATM 46 C39 UNL 1 -3.351 0.308 -0.921 1.00 0.00 C HETATM 47 O8 UNL 1 -3.033 0.497 0.381 1.00 0.00 O HETATM 48 H1 UNL 1 -6.283 2.721 2.071 1.00 0.00 H HETATM 49 H2 UNL 1 -4.524 2.987 1.612 1.00 0.00 H HETATM 50 H3 UNL 1 -5.584 4.381 2.072 1.00 0.00 H HETATM 51 H4 UNL 1 -5.788 5.701 -0.231 1.00 0.00 H HETATM 52 H5 UNL 1 -7.376 5.179 0.461 1.00 0.00 H HETATM 53 H6 UNL 1 -6.988 4.857 -1.305 1.00 0.00 H HETATM 54 H7 UNL 1 -6.460 2.850 -1.748 1.00 0.00 H HETATM 55 H8 UNL 1 -6.552 0.515 -0.643 1.00 0.00 H HETATM 56 H9 UNL 1 -5.379 1.060 0.586 1.00 0.00 H HETATM 57 H10 UNL 1 -6.444 0.827 -4.127 1.00 0.00 H HETATM 58 H11 UNL 1 -4.344 -0.133 -4.593 1.00 0.00 H HETATM 59 H12 UNL 1 -2.130 -0.852 -3.812 1.00 0.00 H HETATM 60 H13 UNL 1 -0.964 -0.142 0.531 1.00 0.00 H HETATM 61 H14 UNL 1 0.853 -2.476 -0.193 1.00 0.00 H HETATM 62 H15 UNL 1 2.142 0.528 3.213 1.00 0.00 H HETATM 63 H16 UNL 1 3.997 1.278 1.925 1.00 0.00 H HETATM 64 H17 UNL 1 6.300 1.017 -2.235 1.00 0.00 H HETATM 65 H18 UNL 1 8.687 2.538 -2.671 1.00 0.00 H HETATM 66 H19 UNL 1 10.144 4.242 -1.710 1.00 0.00 H HETATM 67 H20 UNL 1 10.545 5.226 1.192 1.00 0.00 H HETATM 68 H21 UNL 1 7.580 4.432 1.692 1.00 0.00 H HETATM 69 H22 UNL 1 4.211 0.156 -2.111 1.00 0.00 H HETATM 70 H23 UNL 1 2.589 -1.164 -3.034 1.00 0.00 H HETATM 71 H24 UNL 1 1.709 -2.203 2.166 1.00 0.00 H HETATM 72 H25 UNL 1 0.636 -1.834 4.584 1.00 0.00 H HETATM 73 H26 UNL 1 -1.009 -2.691 4.530 1.00 0.00 H HETATM 74 H27 UNL 1 0.477 -3.522 3.958 1.00 0.00 H HETATM 75 H28 UNL 1 -1.746 -0.664 2.261 1.00 0.00 H HETATM 76 H29 UNL 1 -2.467 -2.205 2.697 1.00 0.00 H HETATM 77 H30 UNL 1 -2.702 -1.984 0.278 1.00 0.00 H HETATM 78 H31 UNL 1 -1.784 -4.079 2.530 1.00 0.00 H HETATM 79 H32 UNL 1 -1.281 -6.416 2.374 1.00 0.00 H HETATM 80 H33 UNL 1 -1.156 -8.350 0.048 1.00 0.00 H HETATM 81 H34 UNL 1 -0.226 -5.947 -1.699 1.00 0.00 H HETATM 82 H35 UNL 1 -0.727 -3.585 -1.570 1.00 0.00 H HETATM 83 H36 UNL 1 -3.563 0.894 1.101 1.00 0.00 H CONECT 1 2 48 49 50 CONECT 2 3 4 4 CONECT 3 51 52 53 CONECT 4 5 54 CONECT 5 6 55 56 CONECT 6 7 7 46 CONECT 7 8 9 CONECT 8 57 CONECT 9 10 10 58 CONECT 10 11 59 CONECT 11 12 46 46 CONECT 12 13 13 14 CONECT 14 15 38 60 CONECT 15 16 34 61 CONECT 16 17 17 32 CONECT 17 18 19 CONECT 18 62 CONECT 19 20 20 63 CONECT 20 21 31 CONECT 21 22 22 30 CONECT 22 23 64 CONECT 23 24 24 29 CONECT 24 25 65 CONECT 25 26 26 66 CONECT 26 27 28 CONECT 27 67 CONECT 28 29 29 68 CONECT 29 30 CONECT 31 32 32 69 CONECT 32 33 CONECT 33 70 CONECT 34 35 35 71 CONECT 35 36 37 CONECT 36 72 73 74 CONECT 37 38 75 76 CONECT 38 39 77 CONECT 39 40 40 45 CONECT 40 41 78 CONECT 41 42 42 79 CONECT 42 43 44 CONECT 43 80 CONECT 44 45 45 81 CONECT 45 82 CONECT 46 47 CONECT 47 83 END