# Name: no137 # Creating user name: yxu # Creation time: Thu Oct 20 10:02:05 2005 # Modifying user name: yxu # Modification time: Thu Oct 20 10:03:06 2005 @MOLECULE no137 14 14 1 2 0 SMALL MMFF94_CHARGES @ATOM 1 C1 0.5422 7.8821 0.4297 C.2 1 <1> 0.4480 2 C2 -0.2886 9.1280 0.4431 C.3 1 <1> 0.0610 3 C3 -1.7178 8.6318 0.3054 C.3 1 <1> 0.0000 4 C4 -1.7037 7.1111 0.2139 C.3 1 <1> 0.0000 5 C5 -0.2654 6.6284 0.2927 C.3 1 <1> 0.0610 6 O6 1.7646 7.8878 0.5220 O.2 1 <1> -0.5700 7 H1 -0.0077 9.7680 -0.3977 H 1 <1> 0.0000 8 H2 -0.1420 9.6593 1.3874 H 1 <1> 0.0000 9 H3 -2.1887 9.0656 -0.5844 H 1 <1> 0.0000 10 H4 -2.3200 8.9594 1.1609 H 1 <1> 0.0000 11 H5 -2.1675 6.7784 -0.7220 H 1 <1> 0.0000 12 H6 -2.2988 6.6722 1.0231 H 1 <1> 0.0000 13 H7 0.0263 6.0993 -0.6186 H 1 <1> 0.0000 14 H8 -0.1080 5.9906 1.1666 H 1 <1> 0.0000 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 1 5 1 6 1 6 2 7 2 7 1 8 2 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 5 13 1 14 5 14 1 @SUBSTRUCTURE 1 **** 2 TEMP 0 **** **** 0 ROOT @NORMAL @ALT_TYPE MMFF94_ALT_TYPE_SET MMFF94 1 C=OR 2 CR 3 CR 4 CR 5 CR 6 O=CR 7 HC 8 HC 9 HC 10 HC 11 HC \ 12 HC 13 HC 14 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