COMPND HMDB0010404 HETATM 1 C1 UNL 1 -12.357 3.206 1.966 1.00 0.00 C HETATM 2 C2 UNL 1 -13.012 2.277 0.927 1.00 0.00 C HETATM 3 C3 UNL 1 -12.415 0.938 1.036 1.00 0.00 C HETATM 4 C4 UNL 1 -11.788 0.329 0.047 1.00 0.00 C HETATM 5 C5 UNL 1 -11.571 0.831 -1.286 1.00 0.00 C HETATM 6 C6 UNL 1 -10.234 1.044 -1.816 1.00 0.00 C HETATM 7 C7 UNL 1 -9.050 0.893 -1.284 1.00 0.00 C HETATM 8 C8 UNL 1 -8.821 0.443 0.083 1.00 0.00 C HETATM 9 C9 UNL 1 -8.121 -0.800 0.344 1.00 0.00 C HETATM 10 C10 UNL 1 -7.662 -1.655 -0.519 1.00 0.00 C HETATM 11 C11 UNL 1 -7.688 -1.677 -1.942 1.00 0.00 C HETATM 12 C12 UNL 1 -6.479 -1.615 -2.744 1.00 0.00 C HETATM 13 C13 UNL 1 -5.255 -1.475 -2.376 1.00 0.00 C HETATM 14 C14 UNL 1 -4.727 -1.331 -1.010 1.00 0.00 C HETATM 15 C15 UNL 1 -3.804 -2.489 -0.786 1.00 0.00 C HETATM 16 C16 UNL 1 -2.551 -2.284 -0.529 1.00 0.00 C HETATM 17 C17 UNL 1 -1.947 -0.952 -0.439 1.00 0.00 C HETATM 18 C18 UNL 1 -1.395 -0.840 0.951 1.00 0.00 C HETATM 19 C19 UNL 1 -0.133 -0.609 1.143 1.00 0.00 C HETATM 20 C20 UNL 1 0.848 -0.435 0.095 1.00 0.00 C HETATM 21 C21 UNL 1 1.965 -1.482 0.152 1.00 0.00 C HETATM 22 C22 UNL 1 2.862 -1.140 -0.991 1.00 0.00 C HETATM 23 O1 UNL 1 2.574 -1.637 -2.109 1.00 0.00 O HETATM 24 O2 UNL 1 3.957 -0.331 -0.891 1.00 0.00 O HETATM 25 C23 UNL 1 4.819 0.002 -1.969 1.00 0.00 C HETATM 26 C24 UNL 1 5.877 0.926 -1.401 1.00 0.00 C HETATM 27 O3 UNL 1 5.230 2.072 -0.884 1.00 0.00 O HETATM 28 C25 UNL 1 6.450 0.211 -0.168 1.00 0.00 C HETATM 29 O4 UNL 1 7.349 1.062 0.496 1.00 0.00 O HETATM 30 P1 UNL 1 7.935 0.217 1.831 1.00 0.00 P HETATM 31 O5 UNL 1 6.879 0.250 2.925 1.00 0.00 O HETATM 32 O6 UNL 1 8.277 -1.387 1.503 1.00 0.00 O1- HETATM 33 O7 UNL 1 9.329 1.048 2.351 1.00 0.00 O HETATM 34 C26 UNL 1 10.400 0.542 1.602 1.00 0.00 C HETATM 35 C27 UNL 1 11.697 1.206 1.971 1.00 0.00 C HETATM 36 N1 UNL 1 12.772 0.663 1.188 1.00 0.00 N1+ HETATM 37 C28 UNL 1 13.768 1.702 1.017 1.00 0.00 C HETATM 38 C29 UNL 1 12.287 0.211 -0.080 1.00 0.00 C HETATM 39 C30 UNL 1 13.309 -0.474 1.916 1.00 0.00 C HETATM 40 H1 UNL 1 -11.490 3.741 1.528 1.00 0.00 H HETATM 41 H2 UNL 1 -11.997 2.551 2.799 1.00 0.00 H HETATM 42 H3 UNL 1 -13.079 3.967 2.305 1.00 0.00 H HETATM 43 H4 UNL 1 -12.760 2.726 -0.042 1.00 0.00 H HETATM 44 H5 UNL 1 -14.116 2.261 1.083 1.00 0.00 H HETATM 45 H6 UNL 1 -12.495 0.416 1.995 1.00 0.00 H HETATM 46 H7 UNL 1 -11.408 -0.701 0.290 1.00 0.00 H HETATM 47 H8 UNL 1 -12.271 1.677 -1.544 1.00 0.00 H HETATM 48 H9 UNL 1 -12.029 0.004 -1.981 1.00 0.00 H HETATM 49 H10 UNL 1 -10.164 1.412 -2.900 1.00 0.00 H HETATM 50 H11 UNL 1 -8.138 1.155 -1.922 1.00 0.00 H HETATM 51 H12 UNL 1 -8.028 1.247 0.490 1.00 0.00 H HETATM 52 H13 UNL 1 -9.625 0.653 0.813 1.00 0.00 H HETATM 53 H14 UNL 1 -7.950 -1.058 1.423 1.00 0.00 H HETATM 54 H15 UNL 1 -7.194 -2.572 -0.033 1.00 0.00 H HETATM 55 H16 UNL 1 -8.460 -1.048 -2.459 1.00 0.00 H HETATM 56 H17 UNL 1 -8.132 -2.745 -2.200 1.00 0.00 H HETATM 57 H18 UNL 1 -6.629 -1.704 -3.875 1.00 0.00 H HETATM 58 H19 UNL 1 -4.481 -1.460 -3.189 1.00 0.00 H HETATM 59 H20 UNL 1 -5.417 -1.307 -0.180 1.00 0.00 H HETATM 60 H21 UNL 1 -4.194 -0.336 -0.929 1.00 0.00 H HETATM 61 H22 UNL 1 -4.207 -3.518 -0.844 1.00 0.00 H HETATM 62 H23 UNL 1 -1.906 -3.159 -0.370 1.00 0.00 H HETATM 63 H24 UNL 1 -1.090 -0.877 -1.189 1.00 0.00 H HETATM 64 H25 UNL 1 -2.543 -0.080 -0.633 1.00 0.00 H HETATM 65 H26 UNL 1 -2.112 -0.965 1.796 1.00 0.00 H HETATM 66 H27 UNL 1 0.244 -0.534 2.194 1.00 0.00 H HETATM 67 H28 UNL 1 0.576 -0.310 -0.928 1.00 0.00 H HETATM 68 H29 UNL 1 1.391 0.556 0.362 1.00 0.00 H HETATM 69 H30 UNL 1 2.489 -1.445 1.129 1.00 0.00 H HETATM 70 H31 UNL 1 1.557 -2.504 0.045 1.00 0.00 H HETATM 71 H32 UNL 1 5.372 -0.900 -2.344 1.00 0.00 H HETATM 72 H33 UNL 1 4.284 0.441 -2.817 1.00 0.00 H HETATM 73 H34 UNL 1 6.672 1.171 -2.113 1.00 0.00 H HETATM 74 H35 UNL 1 4.282 2.064 -1.154 1.00 0.00 H HETATM 75 H36 UNL 1 6.912 -0.739 -0.466 1.00 0.00 H HETATM 76 H37 UNL 1 5.644 -0.019 0.555 1.00 0.00 H HETATM 77 H38 UNL 1 10.169 0.807 0.534 1.00 0.00 H HETATM 78 H39 UNL 1 10.440 -0.549 1.775 1.00 0.00 H HETATM 79 H40 UNL 1 11.616 2.305 1.761 1.00 0.00 H HETATM 80 H41 UNL 1 11.910 1.137 3.060 1.00 0.00 H HETATM 81 H42 UNL 1 13.433 2.305 0.131 1.00 0.00 H HETATM 82 H43 UNL 1 13.720 2.379 1.893 1.00 0.00 H HETATM 83 H44 UNL 1 14.771 1.273 0.844 1.00 0.00 H HETATM 84 H45 UNL 1 13.114 -0.251 -0.684 1.00 0.00 H HETATM 85 H46 UNL 1 11.800 1.034 -0.656 1.00 0.00 H HETATM 86 H47 UNL 1 11.550 -0.606 0.061 1.00 0.00 H HETATM 87 H48 UNL 1 13.385 -0.260 3.003 1.00 0.00 H HETATM 88 H49 UNL 1 14.325 -0.686 1.545 1.00 0.00 H HETATM 89 H50 UNL 1 12.690 -1.381 1.718 1.00 0.00 H CONECT 1 2 40 41 42 CONECT 2 3 43 44 CONECT 3 4 4 45 CONECT 4 5 46 CONECT 5 6 47 48 CONECT 6 7 7 49 CONECT 7 8 50 CONECT 8 9 51 52 CONECT 9 10 10 53 CONECT 10 11 54 CONECT 11 12 55 56 CONECT 12 13 13 57 CONECT 13 14 58 CONECT 14 15 59 60 CONECT 15 16 16 61 CONECT 16 17 62 CONECT 17 18 63 64 CONECT 18 19 19 65 CONECT 19 20 66 CONECT 20 21 67 68 CONECT 21 22 69 70 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 71 72 CONECT 26 27 28 73 CONECT 27 74 CONECT 28 29 75 76 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 33 34 CONECT 34 35 77 78 CONECT 35 36 79 80 CONECT 36 37 38 39 CONECT 37 81 82 83 CONECT 38 84 85 86 CONECT 39 87 88 89 END