COMPND HMDB0015483 HETATM 1 C1 UNL 1 2.997 2.823 -0.165 1.00 0.00 C HETATM 2 O1 UNL 1 3.450 1.752 -0.995 1.00 0.00 O HETATM 3 N1 UNL 1 4.668 1.235 -0.748 1.00 0.00 N HETATM 4 C2 UNL 1 4.950 0.024 -0.465 1.00 0.00 C HETATM 5 C3 UNL 1 3.931 -0.970 -0.377 1.00 0.00 C HETATM 6 O2 UNL 1 4.239 -2.191 -0.088 1.00 0.00 O HETATM 7 N2 UNL 1 2.546 -0.791 -0.573 1.00 0.00 N HETATM 8 C4 UNL 1 1.653 -1.926 -0.441 1.00 0.00 C HETATM 9 C5 UNL 1 0.691 -2.131 -1.525 1.00 0.00 C HETATM 10 O3 UNL 1 0.766 -2.410 -2.739 1.00 0.00 O HETATM 11 N3 UNL 1 -0.359 -1.880 -0.622 1.00 0.00 N HETATM 12 C6 UNL 1 -1.789 -1.728 -0.401 1.00 0.00 C HETATM 13 C7 UNL 1 -2.616 -2.651 -1.166 1.00 0.00 C HETATM 14 O4 UNL 1 -3.843 -2.676 -1.120 1.00 0.00 O HETATM 15 O5 UNL 1 -2.049 -3.611 -2.042 1.00 0.00 O1- HETATM 16 C8 UNL 1 -2.321 -0.827 0.363 1.00 0.00 C HETATM 17 C9 UNL 1 -3.775 -0.684 0.585 1.00 0.00 C HETATM 18 N4 UNL 1 -4.346 0.554 0.109 1.00 0.00 N1+ HETATM 19 C10 UNL 1 -3.571 1.206 -0.900 1.00 0.00 C HETATM 20 C11 UNL 1 -5.675 0.275 -0.427 1.00 0.00 C HETATM 21 C12 UNL 1 -6.682 0.974 0.422 1.00 0.00 C HETATM 22 C13 UNL 1 -5.958 1.175 1.729 1.00 0.00 C HETATM 23 C14 UNL 1 -4.540 1.452 1.210 1.00 0.00 C HETATM 24 C15 UNL 1 -1.525 0.207 1.139 1.00 0.00 C HETATM 25 S1 UNL 1 0.251 -0.011 1.048 1.00 0.00 S HETATM 26 C16 UNL 1 0.516 -1.729 0.527 1.00 0.00 C HETATM 27 C17 UNL 1 6.381 -0.362 -0.220 1.00 0.00 C HETATM 28 C18 UNL 1 6.783 -1.618 0.088 1.00 0.00 C HETATM 29 S2 UNL 1 8.503 -1.402 0.240 1.00 0.00 S HETATM 30 C19 UNL 1 8.569 0.263 -0.100 1.00 0.00 C HETATM 31 N5 UNL 1 9.716 1.143 -0.153 1.00 0.00 N HETATM 32 N6 UNL 1 7.311 0.557 -0.306 1.00 0.00 N HETATM 33 H1 UNL 1 3.656 3.724 -0.304 1.00 0.00 H HETATM 34 H2 UNL 1 1.934 3.038 -0.306 1.00 0.00 H HETATM 35 H3 UNL 1 3.190 2.502 0.895 1.00 0.00 H HETATM 36 H4 UNL 1 2.151 0.125 -0.808 1.00 0.00 H HETATM 37 H5 UNL 1 2.214 -2.840 -0.190 1.00 0.00 H HETATM 38 H6 UNL 1 -4.431 -1.502 0.359 1.00 0.00 H HETATM 39 H7 UNL 1 -3.841 -0.647 1.752 1.00 0.00 H HETATM 40 H8 UNL 1 -2.701 0.644 -1.271 1.00 0.00 H HETATM 41 H9 UNL 1 -3.339 2.264 -0.613 1.00 0.00 H HETATM 42 H10 UNL 1 -4.226 1.332 -1.811 1.00 0.00 H HETATM 43 H11 UNL 1 -5.911 -0.789 -0.462 1.00 0.00 H HETATM 44 H12 UNL 1 -5.757 0.653 -1.479 1.00 0.00 H HETATM 45 H13 UNL 1 -7.587 0.317 0.576 1.00 0.00 H HETATM 46 H14 UNL 1 -7.009 1.950 0.013 1.00 0.00 H HETATM 47 H15 UNL 1 -6.288 2.101 2.236 1.00 0.00 H HETATM 48 H16 UNL 1 -5.948 0.280 2.358 1.00 0.00 H HETATM 49 H17 UNL 1 -3.827 1.355 2.033 1.00 0.00 H HETATM 50 H18 UNL 1 -4.550 2.513 0.849 1.00 0.00 H HETATM 51 H19 UNL 1 -1.820 0.146 2.219 1.00 0.00 H HETATM 52 H20 UNL 1 -1.758 1.231 0.830 1.00 0.00 H HETATM 53 H21 UNL 1 0.444 -2.494 1.307 1.00 0.00 H HETATM 54 H22 UNL 1 6.245 -2.568 0.226 1.00 0.00 H HETATM 55 H23 UNL 1 9.826 1.902 -0.845 1.00 0.00 H HETATM 56 H24 UNL 1 10.459 0.991 0.549 1.00 0.00 H CONECT 1 2 33 34 35 CONECT 2 3 CONECT 3 4 4 CONECT 4 5 27 CONECT 5 6 6 7 CONECT 7 8 36 CONECT 8 9 26 37 CONECT 9 10 10 11 CONECT 11 12 26 CONECT 12 13 16 16 CONECT 13 14 14 15 CONECT 16 17 24 CONECT 17 18 38 39 CONECT 18 19 20 23 CONECT 19 40 41 42 CONECT 20 21 43 44 CONECT 21 22 45 46 CONECT 22 23 47 48 CONECT 23 49 50 CONECT 24 25 51 52 CONECT 25 26 CONECT 26 53 CONECT 27 28 28 32 CONECT 28 29 54 CONECT 29 30 CONECT 30 31 32 32 CONECT 31 55 56 END