COMPND HMDB0060616 HETATM 1 C1 UNL 1 -7.039 1.339 0.858 1.00 0.00 C HETATM 2 C2 UNL 1 -6.667 0.159 0.076 1.00 0.00 C HETATM 3 C3 UNL 1 -5.283 -0.191 -0.203 1.00 0.00 C HETATM 4 C4 UNL 1 -4.178 0.453 0.005 1.00 0.00 C HETATM 5 C5 UNL 1 -4.151 1.780 0.601 1.00 0.00 C HETATM 6 C6 UNL 1 -4.744 2.835 -0.034 1.00 0.00 C HETATM 7 C7 UNL 1 -4.715 4.104 0.530 1.00 0.00 C HETATM 8 C8 UNL 1 -4.071 4.298 1.757 1.00 0.00 C HETATM 9 C9 UNL 1 -3.474 3.229 2.394 1.00 0.00 C HETATM 10 C10 UNL 1 -3.524 1.985 1.804 1.00 0.00 C HETATM 11 C11 UNL 1 -2.853 -0.164 -0.320 1.00 0.00 C HETATM 12 C12 UNL 1 -2.520 -1.448 -0.001 1.00 0.00 C HETATM 13 C13 UNL 1 -1.313 -2.027 -0.304 1.00 0.00 C HETATM 14 C14 UNL 1 -0.365 -1.240 -0.984 1.00 0.00 C HETATM 15 O1 UNL 1 0.816 -1.840 -1.273 1.00 0.00 O HETATM 16 C15 UNL 1 1.958 -1.416 -1.881 1.00 0.00 C HETATM 17 C16 UNL 1 2.768 -0.344 -1.233 1.00 0.00 C HETATM 18 N1 UNL 1 3.257 -0.705 0.091 1.00 0.00 N1+ HETATM 19 C17 UNL 1 2.264 -0.294 1.053 1.00 0.00 C HETATM 20 C18 UNL 1 3.457 -2.143 0.160 1.00 0.00 C HETATM 21 C19 UNL 1 4.472 0.049 0.349 1.00 0.00 C HETATM 22 O2 UNL 1 4.827 0.701 -0.808 1.00 0.00 O HETATM 23 C20 UNL 1 5.818 1.619 -0.575 1.00 0.00 C HETATM 24 C21 UNL 1 5.903 2.561 -1.702 1.00 0.00 C HETATM 25 O3 UNL 1 5.156 2.496 -2.710 1.00 0.00 O HETATM 26 O4 UNL 1 6.843 3.610 -1.715 1.00 0.00 O HETATM 27 C22 UNL 1 7.099 0.824 -0.375 1.00 0.00 C HETATM 28 O5 UNL 1 8.209 1.618 -0.175 1.00 0.00 O HETATM 29 C23 UNL 1 6.899 -0.062 0.804 1.00 0.00 C HETATM 30 O6 UNL 1 7.935 -1.011 0.899 1.00 0.00 O HETATM 31 C24 UNL 1 5.587 -0.789 0.856 1.00 0.00 C HETATM 32 O7 UNL 1 5.405 -1.132 2.215 1.00 0.00 O HETATM 33 C25 UNL 1 -0.655 0.067 -1.328 1.00 0.00 C HETATM 34 C26 UNL 1 -1.892 0.571 -0.986 1.00 0.00 C HETATM 35 C27 UNL 1 -5.157 -1.507 -0.929 1.00 0.00 C HETATM 36 C28 UNL 1 -4.405 -1.628 -2.071 1.00 0.00 C HETATM 37 C29 UNL 1 -4.280 -2.830 -2.752 1.00 0.00 C HETATM 38 C30 UNL 1 -4.930 -3.940 -2.269 1.00 0.00 C HETATM 39 C31 UNL 1 -5.689 -3.845 -1.127 1.00 0.00 C HETATM 40 C32 UNL 1 -5.798 -2.620 -0.459 1.00 0.00 C HETATM 41 H1 UNL 1 -6.402 1.522 1.717 1.00 0.00 H HETATM 42 H2 UNL 1 -8.052 1.068 1.379 1.00 0.00 H HETATM 43 H3 UNL 1 -7.374 2.237 0.284 1.00 0.00 H HETATM 44 H4 UNL 1 -7.294 0.092 -0.887 1.00 0.00 H HETATM 45 H5 UNL 1 -7.089 -0.749 0.640 1.00 0.00 H HETATM 46 H6 UNL 1 -5.264 2.752 -1.001 1.00 0.00 H HETATM 47 H7 UNL 1 -5.155 4.971 0.092 1.00 0.00 H HETATM 48 H8 UNL 1 -4.047 5.284 2.194 1.00 0.00 H HETATM 49 H9 UNL 1 -2.973 3.403 3.357 1.00 0.00 H HETATM 50 H10 UNL 1 -3.060 1.164 2.304 1.00 0.00 H HETATM 51 H11 UNL 1 -3.241 -2.063 0.539 1.00 0.00 H HETATM 52 H12 UNL 1 -1.077 -3.050 -0.038 1.00 0.00 H HETATM 53 H13 UNL 1 2.655 -2.247 -2.161 1.00 0.00 H HETATM 54 H14 UNL 1 1.666 -0.998 -2.895 1.00 0.00 H HETATM 55 H15 UNL 1 2.241 0.607 -1.122 1.00 0.00 H HETATM 56 H16 UNL 1 3.611 -0.128 -1.952 1.00 0.00 H HETATM 57 H17 UNL 1 2.736 0.341 1.862 1.00 0.00 H HETATM 58 H18 UNL 1 1.449 0.310 0.650 1.00 0.00 H HETATM 59 H19 UNL 1 1.877 -1.184 1.630 1.00 0.00 H HETATM 60 H20 UNL 1 2.434 -2.612 0.160 1.00 0.00 H HETATM 61 H21 UNL 1 3.891 -2.420 1.121 1.00 0.00 H HETATM 62 H22 UNL 1 4.053 -2.490 -0.701 1.00 0.00 H HETATM 63 H23 UNL 1 4.257 0.806 1.162 1.00 0.00 H HETATM 64 H24 UNL 1 5.578 2.203 0.346 1.00 0.00 H HETATM 65 H25 UNL 1 7.268 3.937 -0.856 1.00 0.00 H HETATM 66 H26 UNL 1 7.245 0.233 -1.294 1.00 0.00 H HETATM 67 H27 UNL 1 8.970 1.391 -0.752 1.00 0.00 H HETATM 68 H28 UNL 1 6.985 0.552 1.731 1.00 0.00 H HETATM 69 H29 UNL 1 8.200 -1.208 1.809 1.00 0.00 H HETATM 70 H30 UNL 1 5.670 -1.740 0.265 1.00 0.00 H HETATM 71 H31 UNL 1 6.245 -1.598 2.502 1.00 0.00 H HETATM 72 H32 UNL 1 0.073 0.674 -1.864 1.00 0.00 H HETATM 73 H33 UNL 1 -2.075 1.595 -1.272 1.00 0.00 H HETATM 74 H34 UNL 1 -3.900 -0.769 -2.468 1.00 0.00 H HETATM 75 H35 UNL 1 -3.661 -2.848 -3.660 1.00 0.00 H HETATM 76 H36 UNL 1 -4.814 -4.872 -2.827 1.00 0.00 H HETATM 77 H37 UNL 1 -6.203 -4.708 -0.740 1.00 0.00 H HETATM 78 H38 UNL 1 -6.392 -2.581 0.435 1.00 0.00 H CONECT 1 2 41 42 43 CONECT 2 3 44 45 CONECT 3 4 4 35 CONECT 4 5 11 CONECT 5 6 6 10 CONECT 6 7 46 CONECT 7 8 8 47 CONECT 8 9 48 CONECT 9 10 10 49 CONECT 10 50 CONECT 11 12 12 34 CONECT 12 13 51 CONECT 13 14 14 52 CONECT 14 15 33 CONECT 15 16 CONECT 16 17 53 54 CONECT 17 18 55 56 CONECT 18 19 20 21 CONECT 19 57 58 59 CONECT 20 60 61 62 CONECT 21 22 31 63 CONECT 22 23 CONECT 23 24 27 64 CONECT 24 25 25 26 CONECT 26 65 CONECT 27 28 29 66 CONECT 28 67 CONECT 29 30 31 68 CONECT 30 69 CONECT 31 32 70 CONECT 32 71 CONECT 33 34 34 72 CONECT 34 73 CONECT 35 36 36 40 CONECT 36 37 74 CONECT 37 38 38 75 CONECT 38 39 76 CONECT 39 40 40 77 CONECT 40 78 END