COMPND HMDB0010397 HETATM 1 C1 UNL 1 -12.178 1.918 -2.061 1.00 0.00 C HETATM 2 C2 UNL 1 -10.940 0.994 -1.973 1.00 0.00 C HETATM 3 C3 UNL 1 -11.314 -0.105 -1.082 1.00 0.00 C HETATM 4 C4 UNL 1 -10.687 -0.372 0.034 1.00 0.00 C HETATM 5 C5 UNL 1 -9.539 0.413 0.503 1.00 0.00 C HETATM 6 C6 UNL 1 -9.815 1.031 1.822 1.00 0.00 C HETATM 7 C7 UNL 1 -9.069 0.778 2.858 1.00 0.00 C HETATM 8 C8 UNL 1 -7.886 -0.098 2.956 1.00 0.00 C HETATM 9 C9 UNL 1 -6.685 0.659 3.400 1.00 0.00 C HETATM 10 C10 UNL 1 -5.586 0.779 2.717 1.00 0.00 C HETATM 11 C11 UNL 1 -5.413 0.151 1.374 1.00 0.00 C HETATM 12 C12 UNL 1 -5.120 1.180 0.352 1.00 0.00 C HETATM 13 C13 UNL 1 -4.050 1.199 -0.363 1.00 0.00 C HETATM 14 C14 UNL 1 -2.913 0.304 -0.391 1.00 0.00 C HETATM 15 C15 UNL 1 -2.767 -0.887 0.357 1.00 0.00 C HETATM 16 C16 UNL 1 -1.831 -1.045 1.261 1.00 0.00 C HETATM 17 C17 UNL 1 -0.820 -0.060 1.636 1.00 0.00 C HETATM 18 C18 UNL 1 0.557 -0.628 1.370 1.00 0.00 C HETATM 19 C19 UNL 1 0.770 -0.981 -0.078 1.00 0.00 C HETATM 20 C20 UNL 1 2.183 -1.528 -0.160 1.00 0.00 C HETATM 21 O1 UNL 1 2.322 -2.714 0.226 1.00 0.00 O HETATM 22 O2 UNL 1 3.217 -0.780 -0.620 1.00 0.00 O HETATM 23 C21 UNL 1 4.523 -1.276 -0.705 1.00 0.00 C HETATM 24 C22 UNL 1 4.569 -2.438 -1.663 1.00 0.00 C HETATM 25 O3 UNL 1 4.127 -1.927 -2.903 1.00 0.00 O HETATM 26 C23 UNL 1 5.983 -2.978 -1.804 1.00 0.00 C HETATM 27 O4 UNL 1 6.796 -1.924 -2.208 1.00 0.00 O HETATM 28 P1 UNL 1 8.403 -2.452 -2.388 1.00 0.00 P HETATM 29 O5 UNL 1 8.975 -1.843 -3.639 1.00 0.00 O HETATM 30 O6 UNL 1 8.480 -4.134 -2.416 1.00 0.00 O1- HETATM 31 O7 UNL 1 9.256 -1.896 -1.026 1.00 0.00 O HETATM 32 C24 UNL 1 9.392 -0.514 -1.181 1.00 0.00 C HETATM 33 C25 UNL 1 10.150 -0.012 0.029 1.00 0.00 C HETATM 34 N1 UNL 1 10.353 1.419 -0.020 1.00 0.00 N1+ HETATM 35 C26 UNL 1 11.441 1.789 -0.899 1.00 0.00 C HETATM 36 C27 UNL 1 10.670 1.888 1.310 1.00 0.00 C HETATM 37 C28 UNL 1 9.117 2.070 -0.425 1.00 0.00 C HETATM 38 H1 UNL 1 -12.090 2.536 -2.965 1.00 0.00 H HETATM 39 H2 UNL 1 -12.226 2.494 -1.133 1.00 0.00 H HETATM 40 H3 UNL 1 -13.100 1.320 -2.158 1.00 0.00 H HETATM 41 H4 UNL 1 -10.824 0.610 -3.041 1.00 0.00 H HETATM 42 H5 UNL 1 -10.070 1.560 -1.709 1.00 0.00 H HETATM 43 H6 UNL 1 -12.177 -0.713 -1.413 1.00 0.00 H HETATM 44 H7 UNL 1 -11.034 -1.229 0.660 1.00 0.00 H HETATM 45 H8 UNL 1 -9.163 1.178 -0.159 1.00 0.00 H HETATM 46 H9 UNL 1 -8.703 -0.331 0.636 1.00 0.00 H HETATM 47 H10 UNL 1 -10.684 1.719 1.892 1.00 0.00 H HETATM 48 H11 UNL 1 -9.362 1.291 3.797 1.00 0.00 H HETATM 49 H12 UNL 1 -7.746 -0.831 2.188 1.00 0.00 H HETATM 50 H13 UNL 1 -8.149 -0.759 3.895 1.00 0.00 H HETATM 51 H14 UNL 1 -6.806 1.132 4.396 1.00 0.00 H HETATM 52 H15 UNL 1 -4.786 1.366 3.176 1.00 0.00 H HETATM 53 H16 UNL 1 -6.436 -0.240 1.078 1.00 0.00 H HETATM 54 H17 UNL 1 -4.798 -0.726 1.413 1.00 0.00 H HETATM 55 H18 UNL 1 -5.890 1.997 0.194 1.00 0.00 H HETATM 56 H19 UNL 1 -4.020 2.091 -1.097 1.00 0.00 H HETATM 57 H20 UNL 1 -2.836 -0.037 -1.512 1.00 0.00 H HETATM 58 H21 UNL 1 -1.997 0.984 -0.379 1.00 0.00 H HETATM 59 H22 UNL 1 -3.420 -1.754 0.153 1.00 0.00 H HETATM 60 H23 UNL 1 -1.788 -2.007 1.799 1.00 0.00 H HETATM 61 H24 UNL 1 -0.954 0.966 1.332 1.00 0.00 H HETATM 62 H25 UNL 1 -0.868 -0.009 2.773 1.00 0.00 H HETATM 63 H26 UNL 1 0.707 -1.498 2.011 1.00 0.00 H HETATM 64 H27 UNL 1 1.312 0.143 1.629 1.00 0.00 H HETATM 65 H28 UNL 1 0.130 -1.775 -0.455 1.00 0.00 H HETATM 66 H29 UNL 1 0.759 -0.090 -0.720 1.00 0.00 H HETATM 67 H30 UNL 1 4.917 -1.612 0.283 1.00 0.00 H HETATM 68 H31 UNL 1 5.214 -0.499 -1.104 1.00 0.00 H HETATM 69 H32 UNL 1 3.917 -3.242 -1.302 1.00 0.00 H HETATM 70 H33 UNL 1 3.207 -1.624 -2.782 1.00 0.00 H HETATM 71 H34 UNL 1 5.940 -3.782 -2.573 1.00 0.00 H HETATM 72 H35 UNL 1 6.307 -3.372 -0.838 1.00 0.00 H HETATM 73 H36 UNL 1 8.379 -0.086 -1.191 1.00 0.00 H HETATM 74 H37 UNL 1 9.889 -0.252 -2.130 1.00 0.00 H HETATM 75 H38 UNL 1 11.101 -0.541 0.165 1.00 0.00 H HETATM 76 H39 UNL 1 9.511 -0.227 0.911 1.00 0.00 H HETATM 77 H40 UNL 1 12.406 1.877 -0.374 1.00 0.00 H HETATM 78 H41 UNL 1 11.210 2.798 -1.310 1.00 0.00 H HETATM 79 H42 UNL 1 11.579 1.038 -1.717 1.00 0.00 H HETATM 80 H43 UNL 1 11.106 2.914 1.182 1.00 0.00 H HETATM 81 H44 UNL 1 9.764 1.927 1.956 1.00 0.00 H HETATM 82 H45 UNL 1 11.448 1.276 1.792 1.00 0.00 H HETATM 83 H46 UNL 1 8.309 1.603 0.168 1.00 0.00 H HETATM 84 H47 UNL 1 8.933 1.997 -1.510 1.00 0.00 H HETATM 85 H48 UNL 1 9.210 3.131 -0.111 1.00 0.00 H CONECT 1 2 38 39 40 CONECT 2 3 41 42 CONECT 3 4 4 43 CONECT 4 5 44 CONECT 5 6 45 46 CONECT 6 7 7 47 CONECT 7 8 48 CONECT 8 9 49 50 CONECT 9 10 10 51 CONECT 10 11 52 CONECT 11 12 53 54 CONECT 12 13 13 55 CONECT 13 14 56 CONECT 14 15 57 58 CONECT 15 16 16 59 CONECT 16 17 60 CONECT 17 18 61 62 CONECT 18 19 63 64 CONECT 19 20 65 66 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 67 68 CONECT 24 25 26 69 CONECT 25 70 CONECT 26 27 71 72 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 31 32 CONECT 32 33 73 74 CONECT 33 34 75 76 CONECT 34 35 36 37 CONECT 35 77 78 79 CONECT 36 80 81 82 CONECT 37 83 84 85 END