HEADER Ideal coordinates for PDB-CCD CLR COMPND CLR AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 CLR A 1 1.300 -1.004 -4.518 1.00 20.00 C HETATM 2 C2 CLR A 1 1.651 -0.336 -5.850 1.00 20.00 C HETATM 3 C3 CLR A 1 0.368 0.011 -6.606 1.00 20.00 C HETATM 4 C4 CLR A 1 -0.434 1.041 -5.806 1.00 20.00 C HETATM 5 C5 CLR A 1 -0.671 0.485 -4.412 1.00 20.00 C HETATM 6 C6 CLR A 1 -1.887 0.476 -3.951 1.00 20.00 C HETATM 7 C7 CLR A 1 -2.243 -0.054 -2.593 1.00 20.00 C HETATM 8 C8 CLR A 1 -1.026 0.068 -1.670 1.00 20.00 C HETATM 9 C9 CLR A 1 0.164 -0.655 -2.313 1.00 20.00 C HETATM 10 C10 CLR A 1 0.516 -0.018 -3.647 1.00 20.00 C HETATM 11 C11 CLR A 1 1.395 -0.674 -1.410 1.00 20.00 C HETATM 12 C12 CLR A 1 1.072 -1.238 -0.018 1.00 20.00 C HETATM 13 C13 CLR A 1 -0.084 -0.430 0.572 1.00 20.00 C HETATM 14 C14 CLR A 1 -1.320 -0.619 -0.349 1.00 20.00 C HETATM 15 C15 CLR A 1 -2.437 0.005 0.494 1.00 20.00 C HETATM 16 C16 CLR A 1 -2.120 -0.507 1.925 1.00 20.00 C HETATM 17 C17 CLR A 1 -0.607 -0.839 1.946 1.00 20.00 C HETATM 18 C18 CLR A 1 0.266 1.058 0.566 1.00 20.00 C HETATM 19 C19 CLR A 1 1.426 1.172 -3.340 1.00 20.00 C HETATM 20 C20 CLR A 1 0.095 -0.036 3.041 1.00 20.00 C HETATM 21 C21 CLR A 1 1.597 -0.326 3.002 1.00 20.00 C HETATM 22 C22 CLR A 1 -0.465 -0.436 4.407 1.00 20.00 C HETATM 23 C23 CLR A 1 0.238 0.366 5.503 1.00 20.00 C HETATM 24 C24 CLR A 1 -0.323 -0.034 6.869 1.00 20.00 C HETATM 25 C25 CLR A 1 0.380 0.768 7.965 1.00 20.00 C HETATM 26 C26 CLR A 1 -0.180 0.368 9.331 1.00 20.00 C HETATM 27 C27 CLR A 1 1.882 0.478 7.926 1.00 20.00 C HETATM 28 O1 CLR A 1 0.702 0.556 -7.885 1.00 20.00 O HETATM 29 H11 CLR A 1 0.692 -1.889 -4.705 1.00 20.00 H HETATM 30 H12 CLR A 1 2.217 -1.294 -4.005 1.00 20.00 H HETATM 31 H21 CLR A 1 2.253 -1.017 -6.450 1.00 20.00 H HETATM 32 H22 CLR A 1 2.218 0.575 -5.660 1.00 20.00 H HETATM 33 H3 CLR A 1 -0.229 -0.890 -6.741 1.00 20.00 H HETATM 34 H41 CLR A 1 -1.390 1.223 -6.296 1.00 20.00 H HETATM 35 H42 CLR A 1 0.128 1.972 -5.739 1.00 20.00 H HETATM 36 H6 CLR A 1 -2.677 0.868 -4.574 1.00 20.00 H HETATM 37 H71 CLR A 1 -2.533 -1.102 -2.676 1.00 20.00 H HETATM 38 H72 CLR A 1 -3.071 0.522 -2.182 1.00 20.00 H HETATM 39 H8 CLR A 1 -0.784 1.117 -1.503 1.00 20.00 H HETATM 40 H9 CLR A 1 -0.144 -1.684 -2.495 1.00 20.00 H HETATM 41 H111 CLR A 1 2.165 -1.291 -1.873 1.00 20.00 H HETATM 42 H112 CLR A 1 1.772 0.342 -1.303 1.00 20.00 H HETATM 43 H121 CLR A 1 0.736 -2.271 -0.105 1.00 20.00 H HETATM 44 H122 CLR A 1 1.955 -1.186 0.617 1.00 20.00 H HETATM 45 H14 CLR A 1 -1.515 -1.679 -0.509 1.00 20.00 H HETATM 46 H151 CLR A 1 -3.413 -0.348 0.164 1.00 20.00 H HETATM 47 H152 CLR A 1 -2.386 1.094 0.454 1.00 20.00 H HETATM 48 H161 CLR A 1 -2.703 -1.404 2.138 1.00 20.00 H HETATM 49 H162 CLR A 1 -2.344 0.266 2.658 1.00 20.00 H HETATM 50 H17 CLR A 1 -0.457 -1.907 2.105 1.00 20.00 H HETATM 51 H181 CLR A 1 0.546 1.361 -0.442 1.00 20.00 H HETATM 52 H182 CLR A 1 -0.598 1.636 0.893 1.00 20.00 H HETATM 53 H183 CLR A 1 1.100 1.238 1.245 1.00 20.00 H HETATM 54 H191 CLR A 1 1.618 1.728 -4.258 1.00 20.00 H HETATM 55 H192 CLR A 1 0.938 1.824 -2.616 1.00 20.00 H HETATM 56 H193 CLR A 1 2.369 0.812 -2.928 1.00 20.00 H HETATM 57 H20 CLR A 1 -0.073 1.028 2.877 1.00 20.00 H HETATM 58 H211 CLR A 1 1.766 -1.390 3.166 1.00 20.00 H HETATM 59 H212 CLR A 1 1.997 -0.040 2.029 1.00 20.00 H HETATM 60 H213 CLR A 1 2.098 0.245 3.783 1.00 20.00 H HETATM 61 H221 CLR A 1 -0.296 -1.501 4.572 1.00 20.00 H HETATM 62 H222 CLR A 1 -1.535 -0.230 4.435 1.00 20.00 H HETATM 63 H231 CLR A 1 0.069 1.430 5.339 1.00 20.00 H HETATM 64 H232 CLR A 1 1.307 0.159 5.475 1.00 20.00 H HETATM 65 H241 CLR A 1 -0.154 -1.098 7.033 1.00 20.00 H HETATM 66 H242 CLR A 1 -1.393 0.172 6.897 1.00 20.00 H HETATM 67 H25 CLR A 1 0.211 1.833 7.801 1.00 20.00 H HETATM 68 H261 CLR A 1 0.320 0.940 10.112 1.00 20.00 H HETATM 69 H262 CLR A 1 -1.250 0.575 9.359 1.00 20.00 H HETATM 70 H263 CLR A 1 -0.012 -0.696 9.495 1.00 20.00 H HETATM 71 H271 CLR A 1 2.050 -0.585 8.090 1.00 20.00 H HETATM 72 H272 CLR A 1 2.281 0.764 6.953 1.00 20.00 H HETATM 73 H273 CLR A 1 2.383 1.050 8.706 1.00 20.00 H HETATM 74 H1 CLR A 1 -0.132 0.760 -8.328 1.00 20.00 H CONECT 1 2 10 29 30 CONECT 2 3 31 32 CONECT 3 4 28 33 CONECT 4 5 34 35 CONECT 5 6 6 10 CONECT 6 7 36 CONECT 7 8 37 38 CONECT 8 9 14 39 CONECT 9 10 11 40 CONECT 10 19 CONECT 11 12 41 42 CONECT 12 13 43 44 CONECT 13 14 17 18 CONECT 14 15 45 CONECT 15 16 46 47 CONECT 16 17 48 49 CONECT 17 20 50 CONECT 18 51 52 53 CONECT 19 54 55 56 CONECT 20 21 22 57 CONECT 21 58 59 60 CONECT 22 23 61 62 CONECT 23 24 63 64 CONECT 24 25 65 66 CONECT 25 26 27 67 CONECT 26 68 69 70 CONECT 27 71 72 73 CONECT 28 74 END