/IDENT 1 1 ??? /NAME 1 1 /HISTORY 2 2 editor.tk 3.00 000 08/17/1998 norbertk 8/28/1998 12:38:58 IP32-xugu editor.tk 3.00 000 08/17/1998 norbertk 08/28/1998 12:10:35 IP32-xugu /MOLECULS 1 1 1 1 36 /VALENCE 1 1 1 /ATOMS 36 36 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 6 0 19 21 8 7 2 22 24 9 6 0 25 27 11 6 0 28 30 12 6 0 31 33 13 6 0 34 36 14 6 0 37 39 15 6 0 40 42 16 6 0 43 45 17 1 0 46 46 18 1 0 47 47 19 1 0 48 48 20 1 0 49 49 22 1 0 50 50 23 1 0 51 51 24 1 0 52 52 25 1 0 53 53 26 1 0 54 54 27 6 0 55 57 28 6 0 58 60 29 6 0 61 63 30 6 0 64 66 31 6 0 67 69 32 6 0 70 72 40 1 0 73 73 41 1 0 74 74 42 1 0 75 75 43 1 0 76 76 44 1 0 77 77 45 1 0 78 78 /BONDS 78 78 1 1 2 2 2 1 4 1 3 1 16 1 4 2 1 2 5 2 3 1 6 2 17 1 7 3 2 1 8 3 5 2 9 3 18 1 10 4 1 1 11 4 6 2 12 4 19 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 2 21 7 25 1 22 8 6 1 23 8 9 1 24 8 36 1 25 9 7 2 26 9 8 1 27 9 10 1 28 10 9 1 29 10 11 2 30 10 12 1 31 11 10 2 32 11 13 1 33 11 20 1 34 12 10 1 35 12 14 2 36 12 21 1 37 13 11 1 38 13 15 2 39 13 22 1 40 14 12 2 41 14 15 1 42 14 23 1 43 15 13 2 44 15 14 1 45 15 24 1 46 16 1 1 47 17 2 1 48 18 3 1 49 19 4 1 50 20 11 1 51 21 12 1 52 22 13 1 53 23 14 1 54 24 15 1 55 25 7 1 56 25 26 2 57 25 27 1 58 26 25 2 59 26 29 1 60 26 31 1 61 27 25 1 62 27 28 2 63 27 32 1 64 28 27 2 65 28 30 1 66 28 33 1 67 29 26 1 68 29 30 2 69 29 34 1 70 30 28 1 71 30 29 2 72 30 35 1 73 31 26 1 74 32 27 1 75 33 28 1 76 34 29 1 77 35 30 1 78 36 8 1 /BLABEL 10 10 1 2 2048 3 5 2048 4 6 4096 7 9 2048 10 11 2048 12 14 4096 13 15 2048 25 26 2048 27 28 4096 29 30 2048 /2DCOORD 38 38 45 67.8379 402.0902 61.6 325.8329 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 10 284.1902 134.5002 11 306.6901 173.4714 12 306.6903 95.5291 13 351.6901 173.4715 14 351.6903 95.5292 15 374.1902 134.5004 16 67.8379 98.05 17 67.8379 170.95 18 130.9711 207.4 19 130.9711 61.6 20 292.7401 197.6335 21 292.7403 71.367 22 365.64 197.6337 23 365.6404 71.3671 24 402.0902 134.5005 25 226.6455 213.7034 26 196.5346 247.1449 27 270.6621 223.0595 28 284.5678 265.8571 29 210.4403 289.9424 30 254.4569 299.2985 31 169.2442 241.3441 32 289.3309 202.3258 33 311.8581 271.6578 34 191.7716 310.6762 35 263.0785 325.8329 36 221.3614 71.5597 /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 269.345200 /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 12:38:58 1998 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 36 36 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 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 36 36 slategrey slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue slategrey slategrey slategrey slategrey slategrey slategrey slategrey paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 slategrey slategrey slategrey slategrey slategrey slategrey paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 /ENDBLOCK 0 0