# Name: # Creating user name: nhuang # Creation time: Tue Dec 9 16:38:07 2003 # Modifying user name: nhuang # Modification time: Tue Dec 9 16:38:57 2003 @MOLECULE **** 19 20 1 0 1 PROTEIN GASTEIGER @DICT PROTEIN PROTEIN @ATOM 1 N1 22.6450 1.3780 22.6840 N.2 1 <1> -0.2239 2 C2 23.5780 1.7760 21.8810 C.2 1 <1> 0.1580 3 N2 24.7810 1.1620 21.9350 N.3 1 <1> -0.2767 4 N3 23.3540 2.8440 20.9080 N.3 1 <1> -0.1988 5 C4 22.1560 3.5160 20.8130 C.2 1 <1> 0.2397 6 O4 22.0380 4.4070 19.9690 O.2 1 <1> -0.2735 7 C4A 21.0200 3.0750 21.7390 C.ar 1 <1> 0.0592 8 C5 19.7440 3.6910 21.7610 C.ar 1 <1> -0.0479 9 C6 18.7610 3.2240 22.6610 C.ar 1 <1> -0.0609 10 C7 19.0640 2.1590 23.5580 C.ar 1 <1> -0.0597 11 C8 20.3360 1.5440 23.5640 C.ar 1 <1> -0.0355 12 C8A 21.3330 2.0050 22.6900 C.ar 1 <1> 0.0785 13 H7 17.7757 3.6758 22.6695 H 1 <1> 0.0618 14 H1 24.7566 0.4080 22.7078 H 1 <1> 0.1263 15 H2 24.9956 0.6885 20.9884 H 1 <1> 0.1263 16 H3 24.0965 3.6024 21.1073 H 1 <1> 0.1390 17 H4 19.5240 4.5149 21.0917 H 1 <1> 0.0626 18 H5 18.3037 1.8139 24.2493 H 1 <1> 0.0618 19 H6 20.5407 0.7212 24.2394 H 1 <1> 0.0639 @BOND 1 9 13 1 2 1 2 2 3 12 1 1 4 2 3 1 5 4 2 1 6 5 4 1 7 5 6 2 8 7 5 1 9 8 7 ar 10 7 12 ar 11 9 8 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 3 14 1 16 3 15 1 17 4 16 1 18 8 17 1 19 10 18 1 20 11 19 1 @SUBSTRUCTURE 1 **** 9 TEMP 0 **** **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 31 1 2 3 4 5 6 7 8 9 10 11 12 0 0 0 0 0 0 0 \ 0 0 0 0 0 0 0 0 0 0 0 0