COMPND HMDB0288885 HETATM 1 C1 UNL 1 15.258 0.597 0.811 1.00 0.00 C HETATM 2 C2 UNL 1 14.087 0.248 1.756 1.00 0.00 C HETATM 3 C3 UNL 1 12.859 0.614 1.045 1.00 0.00 C HETATM 4 C4 UNL 1 11.884 -0.205 0.726 1.00 0.00 C HETATM 5 C5 UNL 1 11.937 -1.638 1.071 1.00 0.00 C HETATM 6 C6 UNL 1 10.748 -1.963 1.963 1.00 0.00 C HETATM 7 O1 UNL 1 10.774 -3.334 2.311 1.00 0.00 O HETATM 8 C7 UNL 1 9.470 -1.639 1.298 1.00 0.00 C HETATM 9 C8 UNL 1 8.650 -0.667 1.614 1.00 0.00 C HETATM 10 C9 UNL 1 7.407 -0.419 0.904 1.00 0.00 C HETATM 11 C10 UNL 1 6.605 0.561 1.242 1.00 0.00 C HETATM 12 C11 UNL 1 5.335 0.749 0.452 1.00 0.00 C HETATM 13 C12 UNL 1 4.121 0.642 1.244 1.00 0.00 C HETATM 14 C13 UNL 1 3.197 -0.268 1.026 1.00 0.00 C HETATM 15 C14 UNL 1 3.225 -1.273 0.017 1.00 0.00 C HETATM 16 C15 UNL 1 2.345 -1.421 -1.084 1.00 0.00 C HETATM 17 C16 UNL 1 1.369 -0.699 -1.484 1.00 0.00 C HETATM 18 C17 UNL 1 0.931 0.535 -0.827 1.00 0.00 C HETATM 19 C18 UNL 1 1.081 1.624 -1.850 1.00 0.00 C HETATM 20 C19 UNL 1 0.121 2.360 -2.308 1.00 0.00 C HETATM 21 C20 UNL 1 -1.282 2.228 -1.883 1.00 0.00 C HETATM 22 C21 UNL 1 -2.060 1.870 -3.168 1.00 0.00 C HETATM 23 C22 UNL 1 -3.485 1.698 -2.895 1.00 0.00 C HETATM 24 O2 UNL 1 -4.237 1.377 -3.838 1.00 0.00 O HETATM 25 O3 UNL 1 -3.992 1.885 -1.628 1.00 0.00 O HETATM 26 C23 UNL 1 -5.372 1.704 -1.388 1.00 0.00 C HETATM 27 C24 UNL 1 -5.802 0.288 -1.669 1.00 0.00 C HETATM 28 C25 UNL 1 -7.302 0.150 -1.421 1.00 0.00 C HETATM 29 O4 UNL 1 -7.927 0.987 -2.308 1.00 0.00 O HETATM 30 P1 UNL 1 -9.589 0.999 -2.265 1.00 0.00 P HETATM 31 O5 UNL 1 -10.036 2.340 -2.866 1.00 0.00 O HETATM 32 O6 UNL 1 -10.201 -0.193 -3.323 1.00 0.00 O1- HETATM 33 O7 UNL 1 -10.277 0.891 -0.753 1.00 0.00 O HETATM 34 C26 UNL 1 -10.707 -0.373 -0.425 1.00 0.00 C HETATM 35 C27 UNL 1 -11.370 -0.512 0.896 1.00 0.00 C HETATM 36 N1 UNL 1 -10.611 -0.161 2.047 1.00 0.00 N1+ HETATM 37 C28 UNL 1 -11.041 -0.883 3.239 1.00 0.00 C HETATM 38 C29 UNL 1 -10.859 1.262 2.321 1.00 0.00 C HETATM 39 C30 UNL 1 -9.185 -0.301 1.924 1.00 0.00 C HETATM 40 O8 UNL 1 -5.057 -0.546 -0.789 1.00 0.00 O HETATM 41 C31 UNL 1 -4.261 -1.587 -1.278 1.00 0.00 C HETATM 42 C32 UNL 1 -3.471 -2.474 -0.391 1.00 0.00 C HETATM 43 O9 UNL 1 -4.257 -1.725 -2.533 1.00 0.00 O HETATM 44 H1 UNL 1 15.393 -0.176 0.036 1.00 0.00 H HETATM 45 H2 UNL 1 16.194 0.722 1.384 1.00 0.00 H HETATM 46 H3 UNL 1 15.024 1.560 0.339 1.00 0.00 H HETATM 47 H4 UNL 1 14.220 -0.796 2.027 1.00 0.00 H HETATM 48 H5 UNL 1 14.273 0.933 2.640 1.00 0.00 H HETATM 49 H6 UNL 1 12.738 1.663 0.751 1.00 0.00 H HETATM 50 H7 UNL 1 10.987 0.188 0.179 1.00 0.00 H HETATM 51 H8 UNL 1 12.826 -2.004 1.552 1.00 0.00 H HETATM 52 H9 UNL 1 11.805 -2.242 0.119 1.00 0.00 H HETATM 53 H10 UNL 1 10.802 -1.398 2.909 1.00 0.00 H HETATM 54 H11 UNL 1 9.835 -3.518 2.640 1.00 0.00 H HETATM 55 H12 UNL 1 9.175 -2.271 0.458 1.00 0.00 H HETATM 56 H13 UNL 1 8.910 -0.024 2.437 1.00 0.00 H HETATM 57 H14 UNL 1 7.110 -1.056 0.059 1.00 0.00 H HETATM 58 H15 UNL 1 6.867 1.198 2.061 1.00 0.00 H HETATM 59 H16 UNL 1 5.375 1.851 0.121 1.00 0.00 H HETATM 60 H17 UNL 1 5.408 0.200 -0.476 1.00 0.00 H HETATM 61 H18 UNL 1 4.006 1.382 2.061 1.00 0.00 H HETATM 62 H19 UNL 1 2.356 -0.235 1.752 1.00 0.00 H HETATM 63 H20 UNL 1 4.319 -1.364 -0.347 1.00 0.00 H HETATM 64 H21 UNL 1 3.195 -2.342 0.547 1.00 0.00 H HETATM 65 H22 UNL 1 2.532 -2.339 -1.733 1.00 0.00 H HETATM 66 H23 UNL 1 0.778 -0.996 -2.400 1.00 0.00 H HETATM 67 H24 UNL 1 -0.181 0.443 -0.636 1.00 0.00 H HETATM 68 H25 UNL 1 1.349 0.813 0.118 1.00 0.00 H HETATM 69 H26 UNL 1 2.090 1.830 -2.257 1.00 0.00 H HETATM 70 H27 UNL 1 0.303 3.152 -3.070 1.00 0.00 H HETATM 71 H28 UNL 1 -1.616 3.290 -1.644 1.00 0.00 H HETATM 72 H29 UNL 1 -1.533 1.542 -1.105 1.00 0.00 H HETATM 73 H30 UNL 1 -1.589 0.966 -3.626 1.00 0.00 H HETATM 74 H31 UNL 1 -1.936 2.685 -3.905 1.00 0.00 H HETATM 75 H32 UNL 1 -5.922 2.419 -2.048 1.00 0.00 H HETATM 76 H33 UNL 1 -5.557 1.906 -0.310 1.00 0.00 H HETATM 77 H34 UNL 1 -5.623 -0.049 -2.702 1.00 0.00 H HETATM 78 H35 UNL 1 -7.524 0.389 -0.370 1.00 0.00 H HETATM 79 H36 UNL 1 -7.613 -0.897 -1.655 1.00 0.00 H HETATM 80 H37 UNL 1 -11.450 -0.666 -1.201 1.00 0.00 H HETATM 81 H38 UNL 1 -9.870 -1.117 -0.480 1.00 0.00 H HETATM 82 H39 UNL 1 -12.361 0.010 0.931 1.00 0.00 H HETATM 83 H40 UNL 1 -11.635 -1.603 1.005 1.00 0.00 H HETATM 84 H41 UNL 1 -12.106 -0.582 3.461 1.00 0.00 H HETATM 85 H42 UNL 1 -10.448 -0.553 4.113 1.00 0.00 H HETATM 86 H43 UNL 1 -10.980 -1.969 3.043 1.00 0.00 H HETATM 87 H44 UNL 1 -10.553 1.868 1.440 1.00 0.00 H HETATM 88 H45 UNL 1 -10.340 1.605 3.223 1.00 0.00 H HETATM 89 H46 UNL 1 -11.937 1.434 2.457 1.00 0.00 H HETATM 90 H47 UNL 1 -8.782 -0.542 2.950 1.00 0.00 H HETATM 91 H48 UNL 1 -8.855 -1.132 1.283 1.00 0.00 H HETATM 92 H49 UNL 1 -8.705 0.677 1.672 1.00 0.00 H HETATM 93 H50 UNL 1 -3.499 -3.496 -0.827 1.00 0.00 H HETATM 94 H51 UNL 1 -3.880 -2.532 0.625 1.00 0.00 H HETATM 95 H52 UNL 1 -2.398 -2.155 -0.336 1.00 0.00 H CONECT 1 2 44 45 46 CONECT 2 3 47 48 CONECT 3 4 4 49 CONECT 4 5 50 CONECT 5 6 51 52 CONECT 6 7 8 53 CONECT 7 54 CONECT 8 9 9 55 CONECT 9 10 56 CONECT 10 11 11 57 CONECT 11 12 58 CONECT 12 13 59 60 CONECT 13 14 14 61 CONECT 14 15 62 CONECT 15 16 63 64 CONECT 16 17 17 65 CONECT 17 18 66 CONECT 18 19 67 68 CONECT 19 20 20 69 CONECT 20 21 70 CONECT 21 22 71 72 CONECT 22 23 73 74 CONECT 23 24 24 25 CONECT 25 26 CONECT 26 27 75 76 CONECT 27 28 40 77 CONECT 28 29 78 79 CONECT 29 30 CONECT 30 31 31 32 33 CONECT 33 34 CONECT 34 35 80 81 CONECT 35 36 82 83 CONECT 36 37 38 39 CONECT 37 84 85 86 CONECT 38 87 88 89 CONECT 39 90 91 92 CONECT 40 41 CONECT 41 42 43 43 CONECT 42 93 94 95 END