HEADER Ideal coordinates for PDB-CCD OE3 COMPND OE3 AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 OE3 A 1 0.411 -0.400 0.641 1.00 20.00 C HETATM 2 N2 OE3 A 1 4.546 -0.261 0.255 1.00 20.00 N HETATM 3 C3 OE3 A 1 2.545 -1.501 0.767 1.00 20.00 C HETATM 4 C4 OE3 A 1 3.175 -0.322 0.387 1.00 20.00 C HETATM 5 C5 OE3 A 1 2.400 0.825 0.129 1.00 20.00 C HETATM 6 C6 OE3 A 1 1.009 0.769 0.261 1.00 20.00 C HETATM 7 C7 OE3 A 1 3.073 2.060 -0.277 1.00 20.00 C HETATM 8 C11 OE3 A 1 5.351 -1.457 0.519 1.00 20.00 C HETATM 9 C12 OE3 A 1 -1.088 -0.460 0.784 1.00 20.00 C HETATM 10 C15 OE3 A 1 -5.386 1.298 1.586 1.00 20.00 C HETATM 11 C10 OE3 A 1 2.281 3.310 -0.562 1.00 20.00 C HETATM 12 C13 OE3 A 1 -4.267 0.014 -0.097 1.00 20.00 C HETATM 13 C14 OE3 A 1 -4.596 0.220 1.229 1.00 20.00 C HETATM 14 C16 OE3 A 1 -5.845 2.168 0.615 1.00 20.00 C HETATM 15 C17 OE3 A 1 -5.516 1.961 -0.711 1.00 20.00 C HETATM 16 C18 OE3 A 1 -4.726 0.884 -1.067 1.00 20.00 C HETATM 17 C19 OE3 A 1 5.515 -2.257 -0.775 1.00 20.00 C HETATM 18 C2 OE3 A 1 1.172 -1.533 0.892 1.00 20.00 C HETATM 19 C8 OE3 A 1 4.424 2.055 -0.389 1.00 20.00 C HETATM 20 C9 OE3 A 1 5.155 0.878 -0.119 1.00 20.00 C HETATM 21 N1 OE3 A 1 -1.685 -0.854 -0.494 1.00 20.00 N HETATM 22 O1 OE3 A 1 -3.409 -2.325 0.481 1.00 20.00 O HETATM 23 O2 OE3 A 1 -3.545 -1.632 -1.917 1.00 20.00 O HETATM 24 O3 OE3 A 1 6.369 0.896 -0.225 1.00 20.00 O HETATM 25 S1 OE3 A 1 -3.260 -1.360 -0.551 1.00 20.00 S HETATM 26 H3 OE3 A 1 3.128 -2.389 0.964 1.00 20.00 H HETATM 27 H6 OE3 A 1 0.410 1.645 0.064 1.00 20.00 H HETATM 28 H11A OE3 A 1 6.332 -1.160 0.889 1.00 20.00 H HETATM 29 H11B OE3 A 1 4.851 -2.073 1.266 1.00 20.00 H HETATM 30 H12B OE3 A 1 -1.351 -1.191 1.549 1.00 20.00 H HETATM 31 H12A OE3 A 1 -1.465 0.521 1.075 1.00 20.00 H HETATM 32 H15 OE3 A 1 -5.647 1.456 2.621 1.00 20.00 H HETATM 33 H10A OE3 A 1 2.174 3.890 0.355 1.00 20.00 H HETATM 34 H10C OE3 A 1 2.803 3.908 -1.310 1.00 20.00 H HETATM 35 H10B OE3 A 1 1.295 3.038 -0.938 1.00 20.00 H HETATM 36 H14 OE3 A 1 -4.237 -0.460 1.987 1.00 20.00 H HETATM 37 H16 OE3 A 1 -6.462 3.010 0.894 1.00 20.00 H HETATM 38 H17 OE3 A 1 -5.875 2.642 -1.469 1.00 20.00 H HETATM 39 H18 OE3 A 1 -4.468 0.723 -2.104 1.00 20.00 H HETATM 40 H19C OE3 A 1 6.113 -3.146 -0.579 1.00 20.00 H HETATM 41 H19A OE3 A 1 4.533 -2.553 -1.146 1.00 20.00 H HETATM 42 H19B OE3 A 1 6.014 -1.640 -1.523 1.00 20.00 H HETATM 43 H2 OE3 A 1 0.684 -2.450 1.187 1.00 20.00 H HETATM 44 H8 OE3 A 1 4.943 2.954 -0.686 1.00 20.00 H HETATM 45 H1 OE3 A 1 -1.157 -0.817 -1.307 1.00 20.00 H CONECT 1 18 18 6 9 CONECT 2 8 20 4 CONECT 3 4 4 18 26 CONECT 4 5 CONECT 5 7 6 6 CONECT 6 27 CONECT 7 19 19 11 CONECT 8 17 28 29 CONECT 9 21 30 31 CONECT 10 13 13 14 32 CONECT 11 33 34 35 CONECT 12 25 13 16 16 CONECT 13 36 CONECT 14 15 15 37 CONECT 15 16 38 CONECT 16 39 CONECT 17 40 41 42 CONECT 18 43 CONECT 19 20 44 CONECT 20 24 24 CONECT 21 25 45 CONECT 22 25 25 CONECT 23 25 25 END