# Name: no383 # Creating user name: yxu # Creation time: Thu Oct 20 10:13:57 2005 # Modifying user name: yxu # Modification time: Thu Oct 20 10:15:09 2005 @MOLECULE no383 8 7 1 2 0 SMALL MMFF94_CHARGES @ATOM 1 C1 -0.3796 5.9163 -1.5455 C.3 1 <1> 0.5030 2 N2 -0.7694 7.0500 -0.6850 N.4 1 <1> -0.8530 3 H3 -0.4863 6.8941 0.2914 H 1 <1> 0.4500 4 H4 -0.3309 7.9260 -0.9983 H 1 <1> 0.4500 5 H5 -1.7878 7.1935 -0.6928 H 1 <1> 0.4500 6 H1 -0.7023 6.1433 -2.5633 H 1 <1> 0.0000 7 H2 -0.8777 5.0223 -1.1658 H 1 <1> 0.0000 8 H6 0.7059 5.8137 -1.4913 H 1 <1> 0.0000 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 1 6 1 6 1 7 1 7 1 8 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @NORMAL @ALT_TYPE MMFF94_ALT_TYPE_SET MMFF94 1 CR 2 NR+ 3 HNR+ 4 HNR+ 5 HNR+ 6 HC 7 HC 8 HC @FF_PBC FORCE_FIELD_SETUP_FEATURE Force Field Setup information v1.0 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 1 0 0 0 0 0 0 0 0