/IDENT 1 1 RingBeispiel-A /NAME 1 1 A /HISTORY 6 6 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:11:12 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 23 /VALENCE 1 1 1 /ATOMS 23 23 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 32 9 6 0 33 36 10 1 0 37 37 11 1 0 38 38 12 1 0 39 39 13 1 0 40 40 14 1 0 41 41 15 1 0 42 42 16 1 0 43 43 17 1 0 44 44 18 1 0 45 45 19 1 0 46 46 20 1 0 47 47 21 1 0 48 48 22 1 0 49 49 23 1 0 50 50 /BONDS 50 50 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 1 1 6 2 3 1 7 2 9 1 8 2 12 1 9 3 2 1 10 3 4 1 11 3 13 1 12 3 14 1 13 4 3 1 14 4 5 1 15 4 7 1 16 4 15 1 17 5 4 1 18 5 6 1 19 5 9 1 20 5 16 1 21 6 1 1 22 6 5 1 23 6 8 1 24 6 17 1 25 7 4 1 26 7 8 1 27 7 18 1 28 7 19 1 29 8 6 1 30 8 7 1 31 8 20 1 32 8 21 1 33 9 2 1 34 9 5 1 35 9 22 1 36 9 23 1 37 10 1 1 38 11 1 1 39 12 2 1 40 13 3 1 41 14 3 1 42 15 4 1 43 16 5 1 44 17 6 1 45 18 7 1 46 19 7 1 47 20 8 1 48 21 8 1 49 22 9 1 50 23 9 1 /BLABEL 4 4 1 2 1 1 6 1 2 3 1 3 4 1 /2DCOORD 25 25 60 2.6701 194.7777 6.2411 209.1516 1 64 126.967 2 124.7224 141.0378 3 162.7224 111.0378 4 145.333 76.3007 5 95.7224 109.0378 6 39.7224 90.0378 7 110.667 41.634 8 58.6667 45.634 9 120.7224 185.0378 10 65.5639 164.1341 11 28.5938 138.3793 12 157.4292 158.7608 13 194.7777 92.162 14 183.7343 141.7353 15 175.5061 54.5424 16 90.9702 72.1426 17 2.6701 93.35 18 99.2134 6.2411 19 142.3968 22.216 20 22.5618 36.6742 21 61.7596 8.5628 22 153.7511 202.1535 23 92.3963 209.1516 /GRTEXT 2 2 A /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 122.209597 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 23 23 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_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 23 23 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 23 23 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RingBeispiel-B /NAME 1 1 B /HISTORY 6 6 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:13:15 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 31 /VALENCE 1 1 1 /ATOMS 31 31 1 6 0 1 4 2 7 2 5 7 3 6 0 8 11 4 6 0 12 15 5 6 0 16 19 6 6 0 20 23 7 6 0 24 27 8 6 0 28 31 9 6 0 32 35 10 6 0 36 39 11 6 0 40 43 12 6 0 44 47 13 1 0 48 48 14 1 0 49 49 15 1 0 50 50 16 1 0 51 51 17 1 0 52 52 18 1 0 53 53 19 1 0 54 54 20 1 0 55 55 21 1 0 56 56 22 1 0 57 57 23 1 0 58 58 24 1 0 59 59 25 1 0 60 60 26 1 0 61 61 27 1 0 62 62 28 1 0 63 63 29 1 0 64 64 30 1 0 65 65 31 1 0 66 66 /BONDS 66 66 1 1 2 1 2 1 6 1 3 1 7 1 4 1 13 1 5 2 1 1 6 2 3 1 7 2 11 1 8 3 2 1 9 3 4 1 10 3 9 1 11 3 14 1 12 4 3 1 13 4 5 1 14 4 15 1 15 4 16 1 16 5 4 1 17 5 6 1 18 5 17 1 19 5 18 1 20 6 1 1 21 6 5 1 22 6 10 1 23 6 19 1 24 7 1 1 25 7 8 1 26 7 20 1 27 7 21 1 28 8 7 1 29 8 9 1 30 8 22 1 31 8 23 1 32 9 3 1 33 9 8 1 34 9 24 1 35 9 25 1 36 10 6 1 37 10 12 1 38 10 26 1 39 10 27 1 40 11 2 1 41 11 12 1 42 11 28 1 43 11 29 1 44 12 10 1 45 12 11 1 46 12 30 1 47 12 31 1 48 13 1 1 49 14 3 1 50 15 4 1 51 16 4 1 52 17 5 1 53 18 5 1 54 19 6 1 55 20 7 1 56 21 7 1 57 22 8 1 58 23 8 1 59 24 9 1 60 25 9 1 61 26 10 1 62 27 10 1 63 28 11 1 64 29 11 1 65 30 12 1 66 31 12 1 /BLABEL 3 3 2 11 1 3 4 1 5 6 1 /2DCOORD 33 33 60 5.1805 264.907 9.5827 237.2606 1 82.7911 143.7696 2 134.7526 173.7696 3 186.7141 143.7696 4 186.667 96.1153 5 136 65.4487 6 82.6667 96.1153 7 120 204.115 8 173.333 176.115 9 229.333 200.115 10 40 46.782 11 102.667 129.449 12 102.667 69.4487 13 47.015 153.9632 14 221.9752 131.9166 15 199.8594 61.3331 16 223.2609 102.8033 17 112.319 36.7598 18 160.3188 37.2985 19 47.8231 109.1445 20 138.0457 236.6449 21 87.8943 222.905 22 149.0584 147.9266 23 195.3206 146.1086 24 264.907 189.2371 25 227.3226 237.2606 26 5.1805 59.8757 27 39.7651 9.5827 28 80.7672 159.5196 29 138.0561 117.9837 30 111.1975 33.24 31 139.6183 73.7427 /GRTEXT 2 2 B /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 165.277796 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 31 31 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_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 31 31 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 31 31 slategrey deepskyblue slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RingBeispiel-D /NAME 1 1 D /HISTORY 7 7 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:14:21 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 29 /VALENCE 1 1 1 /ATOMS 29 29 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 32 9 6 0 33 36 10 6 0 37 40 11 6 0 41 44 12 1 0 45 45 13 1 0 46 46 14 1 0 47 47 15 1 0 48 48 16 1 0 49 49 17 1 0 50 50 18 1 0 51 51 19 1 0 52 52 20 1 0 53 53 21 1 0 54 54 22 1 0 55 55 23 1 0 56 56 24 1 0 57 57 25 1 0 58 58 26 1 0 59 59 27 1 0 60 60 28 1 0 61 61 29 1 0 62 62 /BONDS 62 62 1 1 2 1 2 1 6 1 3 1 7 1 4 1 12 1 5 2 1 1 6 2 3 1 7 2 8 1 8 2 13 1 9 3 2 1 10 3 4 1 11 3 14 1 12 3 15 1 13 4 3 1 14 4 5 1 15 4 7 1 16 4 16 1 17 5 4 1 18 5 6 1 19 5 17 1 20 5 18 1 21 6 1 1 22 6 5 1 23 6 19 1 24 6 20 1 25 7 1 1 26 7 4 1 27 7 11 1 28 7 21 1 29 8 2 1 30 8 9 1 31 8 22 1 32 8 23 1 33 9 8 1 34 9 10 1 35 9 24 1 36 9 25 1 37 10 9 1 38 10 11 1 39 10 26 1 40 10 27 1 41 11 7 1 42 11 10 1 43 11 28 1 44 11 29 1 45 12 1 1 46 13 2 1 47 14 3 1 48 15 3 1 49 16 4 1 50 17 5 1 51 18 5 1 52 19 6 1 53 20 6 1 54 21 7 1 55 22 8 1 56 23 8 1 57 24 9 1 58 25 9 1 59 26 10 1 60 27 10 1 61 28 11 1 62 29 11 1 /BLABEL 3 3 2 3 1 3 4 1 4 7 1 /2DCOORD 31 31 60 2.5853 261.591 2.8 196.7926 1 102.9328 66.9998 2 151.9328 40.9998 3 172.9328 67.9998 4 125.9328 91.9998 5 66.9328 69.9998 6 36.9328 39.9998 7 108 142.962 8 205.9328 50.9998 9 230.9328 98.9998 10 212 149.629 11 158.667 165.629 12 101.0825 29.8458 13 146.2868 4.2308 14 203.6758 47.0544 15 191.9019 100 16 153.9364 116.4873 17 67.8202 107.1892 18 87.0433 38.7043 19 2.5853 54.2858 20 36.8242 2.8 21 77.4744 164.2229 22 204.5201 13.8266 23 241.8913 41.4695 24 258.791 74.347 25 261.591 120.0691 26 248.8287 154.8721 27 214.7882 186.7244 28 178.9813 196.7926 29 134.5066 193.9153 /GRTEXT 2 2 D /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 150.263196 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 29 29 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_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 29 29 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 29 29 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RingBeispiel-E /NAME 1 1 E /HISTORY 8 8 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:17:53 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 23 /VALENCE 1 1 1 /ATOMS 23 23 10 6 0 1 4 11 6 0 5 8 12 6 0 9 12 13 6 0 13 16 14 6 0 17 20 15 6 0 21 24 16 6 0 25 28 17 6 0 29 32 18 8 4 33 34 19 1 0 35 35 20 1 0 36 36 21 1 0 37 37 22 1 0 38 38 23 1 0 39 39 24 1 0 40 40 25 1 0 41 41 26 1 0 42 42 27 1 0 43 43 28 1 0 44 44 29 1 0 45 45 30 1 0 46 46 31 1 0 47 47 32 1 0 48 48 /BONDS 48 48 1 1 2 1 2 1 6 1 3 1 7 1 4 1 10 1 5 2 1 1 6 2 3 1 7 2 11 1 8 2 12 1 9 3 2 1 10 3 4 1 11 3 8 1 12 3 13 1 13 4 3 1 14 4 5 1 15 4 14 1 16 4 15 1 17 5 4 1 18 5 6 1 19 5 16 1 20 5 17 1 21 6 1 1 22 6 5 1 23 6 18 1 24 6 19 1 25 7 1 1 26 7 8 1 27 7 20 1 28 7 21 1 29 8 3 1 30 8 7 1 31 8 9 1 32 8 22 1 33 9 8 1 34 9 23 1 35 10 1 1 36 11 2 1 37 12 2 1 38 13 3 1 39 14 4 1 40 15 4 1 41 16 5 1 42 17 5 1 43 18 6 1 44 19 6 1 45 20 7 1 46 21 7 1 47 22 8 1 48 23 9 1 /BLABEL 6 6 1 2 1 1 6 1 2 3 1 3 4 1 3 8 1 8 9 64 /2DCOORD 25 25 60 248.17 516.712 51.1778 233.0309 1 366.667 196.203 2 396.667 144.241 3 366.667 92.28 4 306.667 92.28 5 276.667 144.241 6 306.667 196.203 7 440 174.869 8 440 110.869 9 487.353 74.0227 10 371.9152 233.0309 11 425.1638 120.3292 12 425.1639 168.1526 13 371.2727 55.3662 14 271.7104 79.5567 15 313.1268 55.6452 16 248.17 168.1526 17 248.1702 120.3292 18 313.1266 232.8379 19 271.7104 208.9261 20 477.0345 171.3637 21 446.9794 211.4084 22 432.3727 74.4593 23 516.712 51.1778 /GRTEXT 2 2 E /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 126.197998 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 23 23 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_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 23 23 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 23 23 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey red PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RingBeispiel-F /NAME 1 1 F /HISTORY 7 7 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:18:41 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 32 /VALENCE 1 1 1 /ATOMS 32 32 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 32 9 6 0 33 36 10 6 0 37 40 11 6 0 41 44 12 6 0 45 48 13 1 0 49 49 14 1 0 50 50 15 1 0 51 51 16 1 0 52 52 17 1 0 53 53 18 1 0 54 54 19 1 0 55 55 20 1 0 56 56 21 1 0 57 57 22 1 0 58 58 23 1 0 59 59 24 1 0 60 60 25 1 0 61 61 26 1 0 62 62 27 1 0 63 63 28 1 0 64 64 29 1 0 65 65 30 1 0 66 66 31 1 0 67 67 32 1 0 68 68 /BONDS 68 68 1 1 2 1 2 1 10 1 3 1 13 1 4 1 14 1 5 2 1 1 6 2 3 1 7 2 15 1 8 2 16 1 9 3 2 1 10 3 4 1 11 3 8 1 12 3 11 1 13 4 3 1 14 4 5 1 15 4 17 1 16 4 18 1 17 5 4 1 18 5 6 1 19 5 19 1 20 5 20 1 21 6 5 1 22 6 7 1 23 6 21 1 24 6 22 1 25 7 6 1 26 7 8 1 27 7 23 1 28 7 24 1 29 8 3 1 30 8 7 1 31 8 9 1 32 8 25 1 33 9 8 1 34 9 10 1 35 9 12 1 36 9 26 1 37 10 1 1 38 10 9 1 39 10 27 1 40 10 28 1 41 11 3 1 42 11 12 1 43 11 29 1 44 11 30 1 45 12 9 1 46 12 11 1 47 12 31 1 48 12 32 1 49 13 1 1 50 14 1 1 51 15 2 1 52 16 2 1 53 17 4 1 54 18 4 1 55 19 5 1 56 20 5 1 57 21 6 1 58 22 6 1 59 23 7 1 60 24 7 1 61 25 8 1 62 26 9 1 63 27 10 1 64 28 10 1 65 29 11 1 66 30 11 1 67 31 12 1 68 32 12 1 /BLABEL 5 5 2 3 1 3 11 1 8 9 1 9 10 1 9 12 1 /2DCOORD 34 34 60 2.7575 283.8733 2.8 210.0116 1 39.3923 130 2 91.3538 160 3 143.3154 130 4 195.2769 160 5 247.2384 130 6 247.2384 70 7 195.2769 40 8 143.3154 70 9 91.3538 40 10 39.3923 70 11 129.333 180.389 12 70.6667 115.056 13 26.6691 164.9566 14 2.7575 123.5403 15 115.2655 188.4969 16 67.4421 188.4968 17 219.1886 188.4969 18 171.3652 188.4969 19 283.8733 123.5403 20 259.9615 164.9566 21 259.9615 35.0434 22 283.8733 76.4597 23 171.3652 11.5031 24 219.1886 11.5031 25 143.3154 32.8 26 91.3538 2.8 27 2.7575 76.4597 28 26.6691 35.0434 29 162.6636 196.9091 30 106.8309 210.0116 31 48.1818 144.6916 32 37.3171 98.5745 /GRTEXT 2 2 F /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 164.289996 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 32 32 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_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 32 32 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 32 32 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RingBeispiel-H /NAME 1 1 H /HISTORY 7 7 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:23:40 orion tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 26 /VALENCE 1 1 1 /ATOMS 26 26 7 6 0 1 4 8 6 0 5 8 9 6 0 9 12 10 8 4 13 14 11 6 0 15 18 12 6 0 19 22 13 6 0 23 26 14 6 0 27 30 15 6 0 31 34 16 6 0 35 38 17 1 0 39 39 18 1 0 40 40 19 1 0 41 41 20 1 0 42 42 21 1 0 43 43 22 1 0 44 44 23 1 0 45 45 24 1 0 46 46 25 1 0 47 47 26 1 0 48 48 27 1 0 49 49 28 1 0 50 50 29 1 0 51 51 30 1 0 52 52 31 1 0 53 53 32 1 0 54 54 /BONDS 54 54 1 1 2 1 2 1 4 1 3 1 11 1 4 1 12 1 5 2 1 1 6 2 3 1 7 2 13 1 8 2 14 1 9 3 2 1 10 3 5 1 11 3 15 1 12 3 16 1 13 4 1 1 14 4 5 1 15 5 3 1 16 5 4 1 17 5 6 1 18 5 10 1 19 6 5 1 20 6 7 1 21 6 17 1 22 6 18 1 23 7 6 1 24 7 8 1 25 7 19 1 26 7 20 1 27 8 7 1 28 8 9 1 29 8 21 1 30 8 22 1 31 9 8 1 32 9 10 1 33 9 23 1 34 9 24 1 35 10 5 1 36 10 9 1 37 10 25 1 38 10 26 1 39 11 1 1 40 12 1 1 41 13 2 1 42 14 2 1 43 15 3 1 44 16 3 1 45 17 6 1 46 18 6 1 47 19 7 1 48 20 7 1 49 21 8 1 50 22 8 1 51 23 9 1 52 24 9 1 53 25 10 1 54 26 10 1 /BLABEL 5 5 1 4 1 3 5 1 4 5 1 5 6 1 5 10 1 /2DCOORD 28 28 60 0 282.7532 0 182.7077 1 39.7809 121.3539 2 39.7809 61.3539 3 96.8443 42.8128 4 96.8443 139.8949 5 132.1114 91.3539 6 162.1114 143.3154 7 222.1114 143.3154 8 252.1114 91.3539 9 222.1114 39.3923 10 162.1114 39.3923 11 31.4644 160.4798 12 0 117.1727 13 0 65.535 14 31.4644 22.228 15 80.5748 6.271 16 131.4853 22.8128 17 169.0573 182.7077 18 124.5237 156.9962 19 259.6991 156.9962 20 215.1655 182.7077 21 282.7532 65.6423 22 282.7532 117.0654 23 215.1655 0 24 259.6991 25.7115 25 124.5237 25.7115 26 169.0573 0 /GRTEXT 2 2 H /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_HCOUNT Number of classically bonded hydrogen atoms I /HNEIG 26 26 2 2 2 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 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_XSYMBOL Expanded element symbol, lists contain all elements S /AXSYMBOL 26 26 C C C O C C C C C C H H H H H H H H H H H H H H H H /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 red slategrey slategrey slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /ATOPROP 0 4 A_ARORING_COUNT Number of aromatic rings the atom is member of I /AROATOM 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_ISAROMATIC Flag whether atom is member of aromatic ring or not I /AROATOM 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 /BONPROP 0 4 B_ARORING_COUNT Number of aromatic rings the bond is member of I /AROBOND 54 54 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /END 0 0 /IDENT 1 1 RingBeispiel-I /NAME 1 1 I /HISTORY 7 7 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:40 sun4m-orion tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:23:51 orion tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 23 /VALENCE 1 1 1 /ATOMS 23 23 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 32 9 6 0 33 36 10 1 0 37 37 11 1 0 38 38 12 1 0 39 39 13 1 0 40 40 14 1 0 41 41 15 1 0 42 42 16 1 0 43 43 17 1 0 44 44 18 1 0 45 45 19 1 0 46 46 20 1 0 47 47 21 1 0 48 48 22 1 0 49 49 23 1 0 50 50 /BONDS 50 50 1 1 2 1 2 1 6 1 3 1 10 1 4 1 11 1 5 2 1 1 6 2 3 1 7 2 12 1 8 2 13 1 9 3 2 1 10 3 4 1 11 3 7 1 12 3 8 1 13 4 3 1 14 4 5 1 15 4 7 1 16 4 14 1 17 5 4 1 18 5 6 1 19 5 15 1 20 5 16 1 21 6 1 1 22 6 5 1 23 6 17 1 24 6 18 1 25 7 3 1 26 7 4 1 27 7 9 1 28 7 19 1 29 8 3 1 30 8 9 1 31 8 20 1 32 8 21 1 33 9 7 1 34 9 8 1 35 9 22 1 36 9 23 1 37 10 1 1 38 11 1 1 39 12 2 1 40 13 2 1 41 14 4 1 42 15 5 1 43 16 5 1 44 17 6 1 45 18 6 1 46 19 7 1 47 20 8 1 48 21 8 1 49 22 9 1 50 23 9 1 /BLABEL 2 2 3 4 1 3 7 1 /2DCOORD 25 25 60 0 259.9179 0 207.2443 1 39.3923 120.6418 2 91.3538 150.6418 3 143.3154 120.6418 4 143.3154 60.6418 5 91.3538 30.6418 6 39.3923 60.6418 7 195.2769 90.6418 8 173.3153 172.6033 9 225.2769 142.6033 10 25.7115 158.2295 11 0 113.6959 12 117.0653 181.2836 13 65.6423 181.2836 14 163.3153 26.0008 15 65.6423 0 16 117.0653 0 17 0 67.5877 18 25.7115 23.0541 19 223.5612 62.3575 20 193.3153 207.2443 21 138.6743 192.6033 22 259.9179 122.6033 23 245.2769 177.2443 /GRTEXT 2 2 I /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_HCOUNT Number of classically bonded hydrogen atoms I /HNEIG 23 23 2 2 0 1 2 2 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 23 23 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_XSYMBOL Expanded element symbol, lists contain all elements S /AXSYMBOL 23 23 C C C C C C C C C H H H H H H H H H H H H H H /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 23 23 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 23 23 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /ATOPROP 0 4 A_ARORING_COUNT Number of aromatic rings the atom is member of I /AROATOM 23 23 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_ISAROMATIC Flag whether atom is member of aromatic ring or not I /AROATOM 23 23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 /BONPROP 0 4 B_ARORING_COUNT Number of aromatic rings the bond is member of I /AROBOND 50 50 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 0 0 0 0 0 0 0 0 0 0 /END 0 0 /IDENT 1 1 RingBeispiel-J /NAME 1 1 J /HISTORY 7 7 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:41 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:20:18 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /MOLECULS 1 1 1 1 26 /VALENCE 1 1 1 /ATOMS 26 26 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 32 9 6 0 33 36 10 6 0 37 40 11 1 0 41 41 12 1 0 42 42 13 1 0 43 43 14 1 0 44 44 15 1 0 45 45 16 1 0 46 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 1 2 1 5 1 3 1 11 1 4 1 12 1 5 2 1 1 6 2 6 1 7 2 13 1 8 2 14 1 9 3 4 1 10 3 5 1 11 3 9 1 12 3 15 1 13 4 3 1 14 4 6 1 15 4 8 1 16 4 16 1 17 5 1 1 18 5 3 1 19 5 7 1 20 5 17 1 21 6 2 1 22 6 4 1 23 6 18 1 24 6 19 1 25 7 5 1 26 7 8 1 27 7 20 1 28 7 21 1 29 8 4 1 30 8 7 1 31 8 10 1 32 8 22 1 33 9 3 1 34 9 10 1 35 9 23 1 36 9 24 1 37 10 8 1 38 10 9 1 39 10 25 1 40 10 26 1 41 11 1 1 42 12 1 1 43 13 2 1 44 14 2 1 45 15 3 1 46 16 4 1 47 17 5 1 48 18 6 1 49 19 6 1 50 20 7 1 51 21 7 1 52 22 8 1 53 23 9 1 54 24 9 1 55 25 10 1 56 26 10 1 /BLABEL 4 4 3 5 1 4 8 1 5 7 1 7 8 1 /2DCOORD 28 28 60 5.0045 244.4872 4.3424 206.8395 1 82.1293 144.8355 2 82.1293 84.8355 3 118.1293 121.8355 4 118.1293 61.8355 5 146.1293 169.8355 6 38.6667 41.3787 7 200 134.712 8 178.667 48.0453 9 174.667 137.379 10 217.333 92.0453 11 72.9884 180.8949 12 45.2155 140.2296 13 100.7279 52.6185 14 118.062 94.4628 15 82.2185 131.544 16 118.65 24.6391 17 149.9426 206.8395 18 5.0045 57.212 19 35.1809 4.3424 20 234.8999 121.8342 21 216.7025 167.9516 22 190.1189 12.6519 23 205.5194 158.1629 24 159.1405 171.1838 25 244.4872 66.6192 26 243.6038 118.3832 /GRTEXT 2 2 J /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 136.236397 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 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_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 slategrey slategrey slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RingBeispiel-L /NAME 1 1 L /HISTORY 7 7 tkserver 2.00 000 02/12/1996 ralf 2/28/1996 14:24:41 sun4m-orion tkserver 2.14 000 02/12/1996 ralf 02/28/1996 14:21:55 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 02/28/1996 14:02:23 sun4m-orion CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb medtool 2.4 001 01/01/1970 ralf 01/01/1970 01:00:00 sun-deneb /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 32 9 6 0 33 36 10 6 0 37 40 11 6 0 41 44 12 6 0 45 48 13 6 0 49 52 14 6 0 53 56 15 6 0 57 60 16 8 4 61 62 17 1 0 63 63 18 1 0 64 64 19 1 0 65 65 20 1 0 66 66 21 1 0 67 67 22 1 0 68 68 23 1 0 69 69 24 1 0 70 70 25 1 0 71 71 26 1 0 72 72 27 1 0 73 73 28 1 0 74 74 29 1 0 75 75 30 1 0 76 76 31 1 0 77 77 32 1 0 78 78 33 1 0 79 79 34 1 0 80 80 35 1 0 81 81 36 1 0 82 82 37 1 0 83 83 38 1 0 84 84 39 1 0 85 85 40 1 0 86 86 /BONDS 86 86 1 1 2 1 2 1 5 1 3 1 7 1 4 1 12 1 5 2 1 1 6 2 6 1 7 2 17 1 8 2 18 1 9 3 4 1 10 3 5 1 11 3 19 1 12 3 20 1 13 4 3 1 14 4 6 1 15 4 21 1 16 4 22 1 17 5 1 1 18 5 3 1 19 5 10 1 20 5 11 1 21 6 2 1 22 6 4 1 23 6 23 1 24 6 24 1 25 7 1 1 26 7 8 1 27 7 25 1 28 7 26 1 29 8 7 1 30 8 9 1 31 8 11 1 32 8 27 1 33 9 8 1 34 9 10 1 35 9 28 1 36 9 29 1 37 10 5 1 38 10 9 1 39 10 30 1 40 10 31 1 41 11 5 1 42 11 8 1 43 11 14 1 44 11 32 1 45 12 1 1 46 12 13 1 47 12 33 1 48 12 34 1 49 13 12 1 50 13 14 1 51 13 35 1 52 13 36 1 53 14 11 1 54 14 13 1 55 14 15 1 56 14 16 1 57 15 14 1 58 15 37 1 59 15 38 1 60 15 39 1 61 16 14 1 62 16 40 1 63 17 2 1 64 18 2 1 65 19 3 1 66 20 3 1 67 21 4 1 68 22 4 1 69 23 6 1 70 24 6 1 71 25 7 1 72 26 7 1 73 27 8 1 74 28 9 1 75 29 9 1 76 30 10 1 77 31 10 1 78 32 11 1 79 33 12 1 80 34 12 1 81 35 13 1 82 36 13 1 83 37 15 1 84 38 15 1 85 39 15 1 86 40 16 1 /BLABEL 5 5 1 7 1 7 8 1 8 11 1 14 15 66 14 16 64 /2DCOORD 42 42 60 2.3641 267.4368 2.7627 303.1876 1 78.7727 130.4669 2 78.7727 70.4669 3 107.7727 117.4669 4 107.7727 57.4669 5 141.333 147.862 6 33.7727 39.4669 7 102.7727 168.4669 8 170.667 182.529 9 234.667 159.862 10 213.333 126.529 11 156 227.862 12 44.7727 156.4669 13 52 219.862 14 105.333 242.529 15 66.6667 274.529 16 148.7727 276.4669 17 93.3328 36.2347 18 115.2232 77.8967 19 90.2447 150.2786 20 71.6864 108.4324 21 113.6653 20.7366 22 144.8551 60.4225 23 2.3641 59.4003 24 27.7194 2.7627 25 104.6921 205.6174 26 67.3173 179.7253 27 168.1364 145.4152 28 267.4368 142.2558 29 249.7236 193.8788 30 199.4722 92.0077 31 246.405 109.4971 32 181.8917 254.5726 33 9.1612 167.2216 34 27.8236 123.3524 35 43.5163 256.0817 36 14.8632 217.6951 37 90.3843 303.1876 38 38.0081 298.2466 39 42.9491 245.8704 40 178.087 299.3691 /GRTEXT 2 2 L /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 220.353995 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 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_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 slategrey slategrey slategrey slategrey slategrey slategrey slategrey red PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0