/IDENT 1 1 ??? /NAME 1 1 /HISTORY 1 1 editor.tk 3.00 000 11/23/1998 norbertk 11/27/1998 12:13:44 sun4m-izar /MOLECULS 1 1 1 1 22 /VALENCE 1 1 1 /ATOMS 22 22 1 6 0 1 3 2 6 0 4 7 3 6 0 8 11 4 6 0 12 15 5 6 0 16 18 6 8 4 19 19 7 8 4 20 20 8 6 0 21 24 9 6 0 25 27 10 8 4 28 29 11 8 4 30 30 12 8 4 31 32 13 1 0 33 33 14 1 0 34 34 15 1 0 35 35 16 1 0 36 36 17 1 0 37 37 18 1 0 38 38 19 1 0 39 39 20 1 0 40 40 21 1 0 41 41 22 1 0 42 42 /BONDS 42 42 1 1 2 1 2 1 6 2 3 1 12 1 4 2 1 1 5 2 3 1 6 2 13 1 7 2 14 1 8 3 2 1 9 3 4 1 10 3 15 1 11 3 16 1 12 4 3 1 13 4 5 1 14 4 17 1 15 4 18 1 16 5 4 1 17 5 7 2 18 5 8 1 19 6 1 2 20 7 5 2 21 8 5 1 22 8 9 1 23 8 19 1 24 8 20 1 25 9 8 1 26 9 10 1 27 9 11 2 28 10 9 1 29 10 21 1 30 11 9 2 31 12 1 1 32 12 22 1 33 13 2 1 34 14 2 1 35 15 3 1 36 16 3 1 37 17 4 1 38 18 4 1 39 19 8 1 40 20 8 1 41 21 10 1 42 22 12 1 /2DCOORD 24 24 45 43.8667 403.9601 114 202.8727 1 107 159 2 145.9711 181.5 3 184.9423 159 4 223.9134 181.5 5 262.8846 159 6 107 114 7 262.8846 114 8 301.8557 181.5 9 340.8268 159 10 379.7979 181.5 11 340.8268 114 12 68.0289 181.5 13 163.9049 202.8726 14 128.0374 202.8726 15 167.0085 137.6274 16 202.876 137.6274 17 241.8472 202.8727 18 205.9796 202.8727 19 319.7895 202.8726 20 283.922 202.8727 21 403.9601 195.45 22 43.8667 195.45 /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 174.153000 /ENSPROP 0 4 E_INPUTDATE Time stamp for molecule /INDATE 1 1 Nov 27 10:13:13 1998 /ENSPROP 0 4 E_CHANGEDATE Change data time stamp for molecule /INDATE 1 1 Nov 27 12:13:44 1998 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 22 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 22 22 slategrey slategrey slategrey slategrey slategrey red red slategrey slategrey red red red paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 /ENDBLOCK 0 0