@MOLECULE ACYCLOVIR 27 28 3 0 1 PROTEIN NO_CHARGES @DICT PROTEIN PROTEIN @ATOM 1 O1 -0.5390 -3.6170 -1.0950 O.3 1 UNK01 0.0000 2 C1 0.6810 -3.4040 -0.3040 C.3 1 UNK01 0.0000 3 C2 0.7340 -1.9900 0.2940 C.3 1 UNK01 0.0000 4 O2 1.9580 -1.8430 1.0940 O.3 1 UNK01 0.0000 5 C3 1.9870 -0.5060 1.7050 C.3 1 UNK01 0.0000 6 N1 1.9210 0.4940 0.6710 N.ar 1 UNK01 0.0000 7 C4 2.9830 0.9620 -0.0400 C.ar 1 UNK01 0.0000 8 N2 2.3890 1.8500 -0.8470 N.ar 1 UNK01 0.0000 9 C5 0.9800 2.0200 -0.7330 C.ar 1 UNK01 0.0000 10 C6 -0.0350 2.7100 -1.2460 C.ar 1 UNK01 0.0000 11 O3 0.2000 3.5890 -2.2160 O.3 1 UNK01 0.0000 12 N3 -1.3000 2.5180 -0.7830 N.ar 1 UNK01 0.0000 13 C7 -1.5230 1.6210 0.2030 C.ar 1 UNK01 0.0000 14 N4 -2.8760 1.3380 0.7800 N.3 1 UNK01 0.0000 15 N5 -0.4970 0.9190 0.7260 N.ar 1 UNK01 0.0000 16 C8 0.7560 1.0680 0.3100 C.ar 1 UNK01 0.0000 17 H1 -0.5410 -3.0250 -1.8390 H 1 UNK01 0.0000 18 H2 1.5760 -3.5690 -0.9510 H 1 UNK01 0.0000 19 H3 0.7120 -4.1420 0.5340 H 2 UNK11 0.0000 20 H4 -0.1570 -1.8270 0.9460 H 1 UNK01 0.0000 21 H5 0.7120 -1.2360 -0.5290 H 1 UNK01 0.0000 22 H6 2.9190 -0.3840 2.2750 H 1 UNK01 0.0000 23 H7 1.1260 -0.3930 2.3810 H 1 UNK01 0.0000 24 H8 4.0290 0.6710 0.0480 H 1 UNK01 0.0000 25 H9 -2.0510 3.0460 -1.1810 H 1 UNK01 0.0000 26 H10 -2.8790 1.5450 1.7990 H 1 UNK01 0.0000 27 H11 -3.1160 0.3340 0.6490 H 3 UNK21 0.0000 @BOND 1 2 1 1 2 3 2 1 3 4 3 1 4 5 4 1 5 6 5 un 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 10 11 1 10 12 10 ar 11 13 12 ar 12 13 14 1 13 15 13 ar 14 16 15 ar 15 2 19 1 16 6 16 ar 17 9 10 ar 18 9 16 ar 19 14 27 1 20 1 17 1 21 2 18 1 22 14 26 1 23 12 25 un 24 7 24 1 25 5 23 1 26 5 22 1 27 3 21 1 28 3 20 1 @SUBSTRUCTURE 1 UNK01 9 RESIDUE 1 A **** 2 ROOT 2 UNK11 19 RESIDUE 1 A **** 1 3 UNK21 27 RESIDUE 1 A **** 1 @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 16 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16