COMPND HMDB0029406 HETATM 1 O1 UNL 1 8.748 -5.410 1.016 1.00 0.00 O HETATM 2 C1 UNL 1 9.138 -4.334 0.518 1.00 0.00 C HETATM 3 O2 UNL 1 10.479 -4.188 0.237 1.00 0.00 O HETATM 4 C2 UNL 1 8.242 -3.220 0.219 1.00 0.00 C HETATM 5 C3 UNL 1 6.957 -3.346 0.487 1.00 0.00 C HETATM 6 C4 UNL 1 5.972 -2.265 0.217 1.00 0.00 C HETATM 7 C5 UNL 1 4.840 -2.245 0.796 1.00 0.00 C HETATM 8 C6 UNL 1 3.687 -1.481 0.823 1.00 0.00 C HETATM 9 N1 UNL 1 3.122 -0.518 0.240 1.00 0.00 N1+ HETATM 10 C7 UNL 1 1.818 0.052 0.589 1.00 0.00 C HETATM 11 C8 UNL 1 1.222 0.250 1.785 1.00 0.00 C HETATM 12 C9 UNL 1 -0.021 0.839 1.871 1.00 0.00 C HETATM 13 O3 UNL 1 -0.583 1.017 3.119 1.00 0.00 O HETATM 14 C10 UNL 1 -0.725 1.261 0.724 1.00 0.00 C HETATM 15 O4 UNL 1 -1.961 1.844 0.868 1.00 0.00 O HETATM 16 C11 UNL 1 -2.702 2.349 -0.175 1.00 0.00 C HETATM 17 O5 UNL 1 -3.241 3.590 0.244 1.00 0.00 O HETATM 18 C12 UNL 1 -3.623 4.341 -0.850 1.00 0.00 C HETATM 19 C13 UNL 1 -4.329 5.591 -0.364 1.00 0.00 C HETATM 20 O6 UNL 1 -4.686 6.342 -1.479 1.00 0.00 O HETATM 21 C14 UNL 1 -4.533 3.553 -1.772 1.00 0.00 C HETATM 22 O7 UNL 1 -3.917 3.193 -2.960 1.00 0.00 O HETATM 23 C15 UNL 1 -5.023 2.351 -1.001 1.00 0.00 C HETATM 24 O8 UNL 1 -5.766 2.735 0.097 1.00 0.00 O HETATM 25 C16 UNL 1 -3.853 1.450 -0.583 1.00 0.00 C HETATM 26 O9 UNL 1 -4.302 0.608 0.407 1.00 0.00 O HETATM 27 C17 UNL 1 -4.335 -0.697 -0.046 1.00 0.00 C HETATM 28 O10 UNL 1 -5.627 -1.192 -0.156 1.00 0.00 O HETATM 29 C18 UNL 1 -6.273 -1.433 1.027 1.00 0.00 C HETATM 30 C19 UNL 1 -7.523 -2.229 0.776 1.00 0.00 C HETATM 31 O11 UNL 1 -8.232 -2.566 1.729 1.00 0.00 O HETATM 32 O12 UNL 1 -7.889 -2.586 -0.494 1.00 0.00 O HETATM 33 C20 UNL 1 -5.443 -2.149 2.044 1.00 0.00 C HETATM 34 O13 UNL 1 -6.217 -3.131 2.650 1.00 0.00 O HETATM 35 C21 UNL 1 -4.265 -2.793 1.345 1.00 0.00 C HETATM 36 O14 UNL 1 -4.674 -3.736 0.414 1.00 0.00 O HETATM 37 C22 UNL 1 -3.480 -1.657 0.707 1.00 0.00 C HETATM 38 O15 UNL 1 -2.732 -1.047 1.721 1.00 0.00 O HETATM 39 C23 UNL 1 -0.072 1.034 -0.466 1.00 0.00 C HETATM 40 C24 UNL 1 1.172 0.445 -0.588 1.00 0.00 C HETATM 41 C25 UNL 1 2.070 0.037 -1.684 1.00 0.00 C HETATM 42 C26 UNL 1 3.470 0.192 -0.933 1.00 0.00 C HETATM 43 C27 UNL 1 3.675 1.629 -0.747 1.00 0.00 C HETATM 44 O16 UNL 1 4.776 2.153 -0.621 1.00 0.00 O HETATM 45 O17 UNL 1 2.573 2.522 -0.703 1.00 0.00 O1- HETATM 46 C28 UNL 1 6.405 -1.162 -0.622 1.00 0.00 C HETATM 47 C29 UNL 1 7.897 -0.871 -0.331 1.00 0.00 C HETATM 48 C30 UNL 1 8.365 0.209 -1.219 1.00 0.00 C HETATM 49 O18 UNL 1 9.415 0.109 -1.903 1.00 0.00 O HETATM 50 O19 UNL 1 7.670 1.397 -1.347 1.00 0.00 O HETATM 51 N2 UNL 1 8.723 -2.020 -0.351 1.00 0.00 N HETATM 52 H1 UNL 1 11.091 -4.965 0.184 1.00 0.00 H HETATM 53 H2 UNL 1 6.556 -4.265 0.911 1.00 0.00 H HETATM 54 H3 UNL 1 4.746 -3.161 1.522 1.00 0.00 H HETATM 55 H4 UNL 1 2.995 -1.826 1.714 1.00 0.00 H HETATM 56 H5 UNL 1 1.734 -0.072 2.712 1.00 0.00 H HETATM 57 H6 UNL 1 -1.507 1.447 3.247 1.00 0.00 H HETATM 58 H7 UNL 1 -2.067 2.468 -1.075 1.00 0.00 H HETATM 59 H8 UNL 1 -2.726 4.612 -1.424 1.00 0.00 H HETATM 60 H9 UNL 1 -3.716 6.148 0.360 1.00 0.00 H HETATM 61 H10 UNL 1 -5.292 5.237 0.091 1.00 0.00 H HETATM 62 H11 UNL 1 -4.435 7.295 -1.324 1.00 0.00 H HETATM 63 H12 UNL 1 -5.425 4.152 -2.010 1.00 0.00 H HETATM 64 H13 UNL 1 -4.478 3.401 -3.768 1.00 0.00 H HETATM 65 H14 UNL 1 -5.705 1.792 -1.671 1.00 0.00 H HETATM 66 H15 UNL 1 -5.336 2.473 0.948 1.00 0.00 H HETATM 67 H16 UNL 1 -3.598 0.897 -1.529 1.00 0.00 H HETATM 68 H17 UNL 1 -3.962 -0.677 -1.118 1.00 0.00 H HETATM 69 H18 UNL 1 -6.614 -0.476 1.497 1.00 0.00 H HETATM 70 H19 UNL 1 -7.293 -2.511 -1.312 1.00 0.00 H HETATM 71 H20 UNL 1 -5.005 -1.437 2.779 1.00 0.00 H HETATM 72 H21 UNL 1 -5.797 -3.378 3.512 1.00 0.00 H HETATM 73 H22 UNL 1 -3.672 -3.293 2.136 1.00 0.00 H HETATM 74 H23 UNL 1 -5.584 -4.015 0.602 1.00 0.00 H HETATM 75 H24 UNL 1 -2.767 -2.137 0.012 1.00 0.00 H HETATM 76 H25 UNL 1 -1.850 -1.490 1.731 1.00 0.00 H HETATM 77 H26 UNL 1 -0.533 1.319 -1.401 1.00 0.00 H HETATM 78 H27 UNL 1 1.961 -1.009 -1.953 1.00 0.00 H HETATM 79 H28 UNL 1 2.103 0.775 -2.489 1.00 0.00 H HETATM 80 H29 UNL 1 4.115 -0.322 -1.639 1.00 0.00 H HETATM 81 H30 UNL 1 6.314 -1.299 -1.710 1.00 0.00 H HETATM 82 H31 UNL 1 5.952 -0.184 -0.279 1.00 0.00 H HETATM 83 H32 UNL 1 7.914 -0.434 0.709 1.00 0.00 H HETATM 84 H33 UNL 1 7.777 2.164 -0.713 1.00 0.00 H HETATM 85 H34 UNL 1 9.696 -2.046 -0.770 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 4 CONECT 3 52 CONECT 4 5 5 51 CONECT 5 6 53 CONECT 6 7 7 46 CONECT 7 8 54 CONECT 8 9 9 55 CONECT 9 10 42 CONECT 10 11 11 40 CONECT 11 12 56 CONECT 12 13 14 14 CONECT 13 57 CONECT 14 15 39 CONECT 15 16 CONECT 16 17 25 58 CONECT 17 18 CONECT 18 19 21 59 CONECT 19 20 60 61 CONECT 20 62 CONECT 21 22 23 63 CONECT 22 64 CONECT 23 24 25 65 CONECT 24 66 CONECT 25 26 67 CONECT 26 27 CONECT 27 28 37 68 CONECT 28 29 CONECT 29 30 33 69 CONECT 30 31 31 32 CONECT 32 70 CONECT 33 34 35 71 CONECT 34 72 CONECT 35 36 37 73 CONECT 36 74 CONECT 37 38 75 CONECT 38 76 CONECT 39 40 40 77 CONECT 40 41 CONECT 41 42 78 79 CONECT 42 43 80 CONECT 43 44 44 45 CONECT 46 47 81 82 CONECT 47 48 51 83 CONECT 48 49 49 50 CONECT 50 84 CONECT 51 85 END