/IDENT 1 1 ??? /NAME 1 1 /HISTORY 1 1 editor.tk 3.00 000 11/23/1998 norbertk 11/27/1998 10:15:05 sun4m-izar /MOLECULS 1 1 1 1 40 /VALENCE 1 1 1 /ATOMS 40 40 1 6 0 1 4 2 6 0 5 8 3 6 0 9 12 4 6 0 13 16 5 6 0 17 20 6 6 0 21 24 7 6 0 25 28 8 6 0 29 31 11 1 0 32 32 14 1 0 33 33 15 1 0 34 34 16 1 0 35 35 17 6 0 36 38 18 6 0 39 41 19 6 0 42 45 20 6 0 46 49 21 6 0 50 53 22 6 0 54 56 23 8 4 57 57 24 8 4 58 59 25 6 0 60 63 26 8 4 64 64 27 1 0 65 65 28 1 0 66 66 29 1 0 67 67 30 1 0 68 68 31 1 0 69 69 32 1 0 70 70 33 1 0 71 71 34 1 0 72 72 35 1 0 73 73 36 1 0 74 74 37 1 0 75 75 38 1 0 76 76 39 1 0 77 77 40 1 0 78 78 41 1 0 79 79 42 1 0 80 80 43 1 0 81 81 44 1 0 82 82 /BONDS 82 82 1 1 2 1 2 1 4 1 3 1 13 1 4 1 23 1 5 2 1 1 6 2 3 1 7 2 8 1 8 2 9 1 9 3 2 1 10 3 6 1 11 3 17 1 12 3 24 1 13 4 1 1 14 4 5 1 15 4 10 1 16 4 11 1 17 5 4 1 18 5 6 1 19 5 7 1 20 5 12 1 21 6 3 1 22 6 5 1 23 6 18 1 24 6 25 1 25 7 5 1 26 7 8 1 27 7 16 1 28 7 26 1 29 8 2 1 30 8 7 1 31 8 22 2 32 9 2 1 33 10 4 1 34 11 4 1 35 12 5 1 36 13 1 1 37 13 14 2 38 13 15 1 39 14 13 2 40 14 27 1 41 14 28 1 42 15 13 1 43 15 29 1 44 15 30 1 45 15 31 1 46 16 7 1 47 16 32 1 48 16 33 1 49 16 34 1 50 17 3 1 51 17 35 1 52 17 36 1 53 17 37 1 54 18 6 1 55 18 19 2 56 18 20 1 57 19 18 2 58 20 18 1 59 20 21 1 60 21 20 1 61 21 38 1 62 21 39 1 63 21 40 1 64 22 8 2 65 23 1 1 66 24 3 1 67 25 6 1 68 26 7 1 69 27 14 1 70 28 14 1 71 29 15 1 72 30 15 1 73 31 15 1 74 32 16 1 75 33 16 1 76 34 16 1 77 35 17 1 78 36 17 1 79 37 17 1 80 38 21 1 81 39 21 1 82 40 21 1 /2DCOORD 42 42 45 55.9905 314.0467 86.1 268.9946 1 157 159 2 195.9711 181.5 3 234.9423 159 4 134 130 5 172.9711 152.5 6 211.9423 130 7 172.9711 197.5 8 195.9711 226.5 9 195.9711 153.6 10 107.1293 137.5085 11 137.4939 102.3196 12 172.9711 124.6 13 127.6014 193.0694 14 142.4071 235.564 15 83.3972 184.6442 16 130.4765 212.3057 17 234.9423 114 18 250.9134 152.5 19 289.8846 130 20 250.9134 197.5 21 289.8846 220 22 210.7768 268.9946 23 161.655 186.5089 24 259.1044 172.95 25 211.9423 102.1 26 150.2278 181.3398 27 169.8137 240.7877 28 124.1799 256.687 29 78.1735 212.0508 30 55.9905 179.4205 31 88.6208 157.2375 32 139.656 238.6523 33 104.1298 221.4852 34 121.297 185.959 35 207.0423 114 36 234.9423 86.1 37 262.8423 114 38 303.8345 195.8379 39 314.0467 233.95 40 275.9346 244.1621 /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 250.337000 /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 10:15:05 1998 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 40 40 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 0 0 0 0 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 40 40 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 slategrey slategrey slategrey slategrey slategrey slategrey red red slategrey red paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 /ENDBLOCK 0 0