/IDENT 1 1 ??? /NAME 1 1 /HISTORY 1 1 editor.tk 3.00 000 08/17/1998 norbertk 8/28/1998 12:10:35 IP32-xugu /MOLECULS 1 1 1 1 26 /VALENCE 1 1 1 /ATOMS 26 26 1 6 0 1 3 2 6 0 4 6 3 6 0 7 9 4 6 0 10 12 5 6 0 13 15 6 6 0 16 18 7 7 2 19 21 8 6 0 22 24 9 7 2 25 27 10 8 4 28 28 11 6 0 29 31 12 6 0 32 34 13 6 0 35 37 14 6 0 38 40 15 6 0 41 43 16 6 0 44 46 17 1 0 47 47 18 1 0 48 48 19 1 0 49 49 20 1 0 50 50 21 1 0 51 51 22 1 0 52 52 23 1 0 53 53 24 1 0 54 54 25 1 0 55 55 26 1 0 56 56 /BONDS 56 56 1 1 2 2 2 1 4 1 3 1 17 1 4 2 1 2 5 2 3 1 6 2 18 1 7 3 2 1 8 3 5 2 9 3 19 1 10 4 1 1 11 4 6 2 12 4 20 1 13 5 3 2 14 5 6 1 15 5 7 1 16 6 4 2 17 6 5 1 18 6 8 1 19 7 5 1 20 7 9 1 21 7 21 1 22 8 6 1 23 8 9 1 24 8 10 2 25 9 7 1 26 9 8 1 27 9 11 1 28 10 8 2 29 11 9 1 30 11 12 2 31 11 13 1 32 12 11 2 33 12 14 1 34 12 22 1 35 13 11 1 36 13 15 2 37 13 23 1 38 14 12 1 39 14 16 2 40 14 24 1 41 15 13 2 42 15 16 1 43 15 25 1 44 16 14 2 45 16 15 1 46 16 26 1 47 17 1 1 48 18 2 1 49 19 3 1 50 20 4 1 51 21 7 1 52 22 12 1 53 23 13 1 54 24 14 1 55 25 15 1 56 26 16 1 /BLABEL 6 6 1 2 2048 3 5 2048 4 6 4096 11 12 2048 13 15 4096 14 16 2048 /2DCOORD 28 28 45 67.8379 402.0902 55.2967 207.4 1 92 112 2 92 157 3 130.9711 179.5 4 130.9711 89.5 5 169.9423 157 6 169.9423 112 7 212.7398 170.9058 8 212.7398 98.0942 9 239.1902 134.5001 10 226.6456 55.2967 11 284.1902 134.5002 12 306.6901 173.4714 13 306.6903 95.5291 14 351.6901 173.4715 15 351.6903 95.5292 16 374.1902 134.5004 17 67.8379 98.05 18 67.8379 170.95 19 130.9711 207.4 20 130.9711 61.6 21 221.3614 197.4402 22 292.7401 197.6335 23 292.7403 71.367 24 365.64 197.6337 25 365.6404 71.3671 26 402.0902 134.5005 /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 210.234800 /ENSPROP 0 4 E_INPUTDATE Time stamp for molecule /INDATE 1 1 Aug 28 12:06:56 1998 /ENSPROP 0 4 E_CHANGEDATE Time stamp for molecule /INDATE 1 1 Aug 28 12:10:35 1998 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 26 26 0 0 0 0 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 26 26 slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue slategrey deepskyblue red slategrey slategrey slategrey slategrey slategrey slategrey paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 /ENDBLOCK 0 0