########## Name: UNNAMED ########## Grid Score: -29.553879 ########## Grid_vdw: -22.534088 ########## Grid_es: -7.019792 ########## Int_energy: 0.888304 @MOLECULE UNNAMED 20 20 1 0 0 BIOPOLYMER GAST_HUCK @ATOM 1 C1 14.2942 56.6870 55.3622 C.3 1 ARA1 0.1850 2 H1 14.2104 55.6669 55.7644 H 1 ARA1 0.0935 3 O5 15.2462 56.7035 54.2848 O.3 1 ARA1 -0.3462 4 C5 14.8776 55.7352 53.2366 C.3 1 ARA1 0.0792 5 H6 14.7241 54.7401 53.6792 H 1 ARA1 0.0587 6 H5 15.6709 55.6801 52.4775 H 1 ARA1 0.0587 7 C4 13.5828 56.2333 52.6054 C.3 1 ARA1 0.1069 8 H4 13.2654 55.4964 51.8534 H 1 ARA1 0.0643 9 O4 13.7541 57.4908 51.9315 O.3 1 ARA1 -0.3869 10 H10 12.9115 57.8030 51.6237 H 1 ARA1 0.2100 11 C3 12.4937 56.3108 53.6868 C.3 1 ARA1 0.1137 12 H3 12.2998 55.2970 54.0678 H 1 ARA1 0.0647 13 O3 11.3002 56.8065 53.0915 O.3 1 ARA1 -0.3864 14 H9 10.5464 56.4358 53.5362 H 1 ARA1 0.2100 15 C2 12.9488 57.1792 54.8593 C.3 1 ARA1 0.1339 16 H2 13.0702 58.2110 54.4988 H 1 ARA1 0.0671 17 O2 11.9732 57.1890 55.9074 O.3 1 ARA1 -0.3841 18 H8 12.1209 57.9400 56.4699 H 1 ARA1 0.2101 19 O1 14.6588 57.5788 56.3710 O.3 1 ARA1 -0.3649 20 H7 15.4652 57.2839 56.7780 H 1 ARA1 0.2126 @BOND 1 1 2 1 2 1 3 1 3 1 15 1 4 1 19 1 5 3 4 1 6 4 5 1 7 4 6 1 8 4 7 1 9 7 8 1 10 7 9 1 11 7 11 1 12 9 10 1 13 11 12 1 14 11 13 1 15 11 15 1 16 13 14 1 17 15 16 1 18 15 17 1 19 17 18 1 20 19 20 1 @SUBSTRUCTURE 1 ARA1 1 TEMP 0 **** **** 0 ROOT