1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
|
# Name: NoName
# Creating user name: stiefni2
# Creation time: 12. 06. 2008 13:32
# Modifying user name: stiefni2
# Modification time: 12. 06. 2008 13:32
# Program: corina 3.40 0006 02.08.2006
@<TRIPOS>MOLECULE
NoName
8 7 0 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 -0.0225 1.8097 0.0120 C.3
2 S2 0.0021 -0.0041 0.0020 S.o2
3 O3 0.7082 -0.4700 1.1854 O.co2
4 O4 -1.3684 -0.4918 0.0125 O.co2
5 O5 0.6854 -0.4572 -1.1995 O.co2
6 H6 1.0001 2.1870 0.0043 H
7 H7 -0.5497 2.1708 -0.8711 H
8 H8 -0.5327 2.1613 0.9088 H
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 1 8 1
5 2 3 ar
6 2 4 ar
7 2 5 ar
# End of record
|