HEADER Model coordinates for PDB-CCD GEL COMPND GEL AUTHOR pdbccdutils 0.8.6 AUTHOR RDKit 2023.09.6 HETATM 1 C1 GEL A 1 32.728 5.162 68.424 1.00 20.00 C HETATM 2 O1 GEL A 1 32.995 3.823 67.924 1.00 20.00 O HETATM 3 C11 GEL A 1 34.243 3.781 67.174 1.00 20.00 C HETATM 4 C12 GEL A 1 34.431 2.532 66.281 1.00 20.00 C HETATM 5 C13 GEL A 1 34.379 1.243 67.101 1.00 20.00 C HETATM 6 C14 GEL A 1 35.471 0.249 66.667 1.00 20.00 C HETATM 7 C15 GEL A 1 36.851 0.735 67.096 1.00 20.00 C HETATM 8 C16 GEL A 1 37.360 -0.006 68.344 1.00 20.00 C HETATM 9 C17 GEL A 1 38.916 -0.135 68.322 1.00 20.00 C HETATM 10 C18 GEL A 1 39.647 0.383 69.606 1.00 20.00 C HETATM 11 C2 GEL A 1 31.559 5.808 67.638 1.00 20.00 C HETATM 12 O2 GEL A 1 30.331 5.006 67.299 1.00 20.00 O HETATM 13 P2 GEL A 1 29.719 4.788 65.788 1.00 20.00 P HETATM 14 O1P GEL A 1 28.330 5.567 65.868 1.00 20.00 O HETATM 15 O2P GEL A 1 30.600 5.419 64.719 1.00 20.00 O HETATM 16 C22 GEL A 1 29.407 3.097 65.592 1.00 20.00 C HETATM 17 C23 GEL A 1 30.141 2.112 66.491 1.00 20.00 C HETATM 18 C24 GEL A 1 29.598 0.766 66.286 1.00 20.00 C HETATM 19 C25 GEL A 1 30.653 -0.255 66.201 1.00 20.00 C HETATM 20 C26 GEL A 1 30.570 -1.164 67.383 1.00 20.00 C HETATM 21 C27 GEL A 1 31.298 -0.556 68.590 1.00 20.00 C HETATM 22 C28 GEL A 1 30.777 -1.153 69.891 1.00 20.00 C HETATM 23 C3 GEL A 1 31.488 7.299 67.292 1.00 20.00 C HETATM 24 O3 GEL A 1 32.658 8.064 67.596 1.00 20.00 O HETATM 25 P3 GEL A 1 33.292 8.710 66.220 1.00 20.00 P HETATM 26 O3P GEL A 1 32.943 7.999 64.964 1.00 20.00 O HETATM 27 O4P GEL A 1 34.862 8.488 66.400 1.00 20.00 O HETATM 28 O5P GEL A 1 32.984 10.249 65.967 1.00 20.00 O HETATM 29 C31 GEL A 1 32.425 10.770 67.116 1.00 20.00 C HETATM 30 C32 GEL A 1 32.364 12.251 66.855 1.00 20.00 C HETATM 31 N3 GEL A 1 31.504 12.436 65.699 1.00 20.00 N HETATM 32 H11 GEL A 1 32.541 5.165 69.523 1.00 20.00 H HETATM 33 H12 GEL A 1 33.641 5.800 68.409 1.00 20.00 H HETATM 34 H111 GEL A 1 34.357 4.708 66.565 1.00 20.00 H HETATM 35 H112 GEL A 1 35.110 3.892 67.865 1.00 20.00 H HETATM 36 H121 GEL A 1 33.693 2.513 65.445 1.00 20.00 H HETATM 37 H122 GEL A 1 35.369 2.596 65.682 1.00 20.00 H HETATM 38 H131 GEL A 1 34.432 1.454 68.194 1.00 20.00 H HETATM 39 H132 GEL A 1 33.366 0.777 67.063 1.00 20.00 H HETATM 40 H141 GEL A 1 35.262 -0.780 67.040 1.00 20.00 H HETATM 41 H142 GEL A 1 35.428 0.043 65.572 1.00 20.00 H HETATM 42 H151 GEL A 1 37.583 0.666 66.257 1.00 20.00 H HETATM 43 H152 GEL A 1 36.861 1.839 67.248 1.00 20.00 H HETATM 44 H161 GEL A 1 37.000 0.475 69.283 1.00 20.00 H HETATM 45 H162 GEL A 1 36.866 -0.998 68.462 1.00 20.00 H HETATM 46 H171 GEL A 1 39.210 -1.189 68.112 1.00 20.00 H HETATM 47 H172 GEL A 1 39.329 0.367 67.416 1.00 20.00 H HETATM 48 H181 GEL A 1 40.758 0.290 69.590 1.00 20.00 H HETATM 49 H182 GEL A 1 39.352 1.437 69.815 1.00 20.00 H HETATM 50 H183 GEL A 1 39.233 -0.119 70.511 1.00 20.00 H HETATM 51 H2 GEL A 1 32.529 5.596 67.131 1.00 20.00 H HETATM 52 HOP2 GEL A 1 30.246 5.293 63.846 1.00 20.00 H HETATM 53 H221 GEL A 1 28.309 2.919 65.680 1.00 20.00 H HETATM 54 H222 GEL A 1 29.585 2.817 64.527 1.00 20.00 H HETATM 55 H231 GEL A 1 31.245 2.148 66.342 1.00 20.00 H HETATM 56 H232 GEL A 1 30.114 2.418 67.562 1.00 20.00 H HETATM 57 H241 GEL A 1 28.851 0.508 67.073 1.00 20.00 H HETATM 58 H242 GEL A 1 28.932 0.732 65.392 1.00 20.00 H HETATM 59 H251 GEL A 1 30.618 -0.814 65.237 1.00 20.00 H HETATM 60 H252 GEL A 1 31.666 0.196 66.088 1.00 20.00 H HETATM 61 H261 GEL A 1 29.514 -1.427 67.627 1.00 20.00 H HETATM 62 H262 GEL A 1 30.947 -2.185 67.145 1.00 20.00 H HETATM 63 H271 GEL A 1 32.404 -0.661 68.501 1.00 20.00 H HETATM 64 H272 GEL A 1 31.235 0.557 68.592 1.00 20.00 H HETATM 65 H281 GEL A 1 31.305 -0.711 70.767 1.00 20.00 H HETATM 66 H282 GEL A 1 29.670 -1.047 69.979 1.00 20.00 H HETATM 67 H283 GEL A 1 30.839 -2.266 69.888 1.00 20.00 H HETATM 68 H31 GEL A 1 31.218 7.427 66.217 1.00 20.00 H HETATM 69 H32 GEL A 1 30.596 7.759 67.777 1.00 20.00 H HETATM 70 HOP4 GEL A 1 35.227 8.860 65.606 1.00 20.00 H HETATM 71 H311 GEL A 1 31.447 10.314 67.396 1.00 20.00 H HETATM 72 H312 GEL A 1 32.961 10.492 68.053 1.00 20.00 H HETATM 73 H321 GEL A 1 32.040 12.841 67.743 1.00 20.00 H HETATM 74 H322 GEL A 1 33.369 12.718 66.735 1.00 20.00 H HETATM 75 HN31 GEL A 1 31.462 13.439 65.522 1.00 20.00 H HETATM 76 HN32 GEL A 1 30.584 12.008 65.808 1.00 20.00 H CONECT 1 2 11 32 33 CONECT 2 3 CONECT 3 4 34 35 CONECT 4 5 36 37 CONECT 5 6 38 39 CONECT 6 7 40 41 CONECT 7 8 42 43 CONECT 8 9 44 45 CONECT 9 10 46 47 CONECT 10 48 49 50 CONECT 11 12 23 51 CONECT 12 13 CONECT 13 14 14 15 16 CONECT 15 52 CONECT 16 17 53 54 CONECT 17 18 55 56 CONECT 18 19 57 58 CONECT 19 20 59 60 CONECT 20 21 61 62 CONECT 21 22 63 64 CONECT 22 65 66 67 CONECT 23 24 68 69 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 70 CONECT 28 29 CONECT 29 30 71 72 CONECT 30 31 73 74 CONECT 31 75 76 END