/IDENTa chemdig rzepa example_ctx 1 1 0003 /NAME chemdig rzepa 1 1 A 172 /HISTORY 4 4 browser.tk 3.00 000 10/13/1999 wdi 10/22/1999 12:21:51 IP32-wtewael tclserver 2.00 000 05/12/1995 wdi 05/24/1995 22:57:02 IP22-schiele cnvmdl.x 1.4 002 01/01/1970 ralf 01/01/1970 01:00:00 sun4 01/01/1970 01/01/1970 01:00:00 /MOLECULS 1 1 1 1 42 /MOLNAMES 1 2 1 A 172 /VALENCE 1 1 1 /ATOMS 42 42 1 14 0 1 4 2 6 0 5 7 3 6 0 8 10 4 8 4 11 12 5 8 4 13 14 6 8 4 15 16 7 6 0 17 20 8 6 0 21 24 9 6 0 25 28 10 8 4 29 30 11 8 4 31 32 12 8 4 33 34 13 6 0 35 38 14 6 0 39 42 15 6 0 43 46 16 6 0 47 50 17 6 0 51 54 18 6 0 55 58 19 1 0 59 59 20 1 0 60 60 21 1 0 61 61 22 1 0 62 62 23 1 0 63 63 24 1 0 64 64 25 1 0 65 65 26 1 0 66 66 27 1 0 67 67 28 1 0 68 68 29 1 0 69 69 30 1 0 70 70 31 1 0 71 71 32 1 0 72 72 33 1 0 73 73 34 1 0 74 74 35 1 0 75 75 36 1 0 76 76 37 1 0 77 77 38 1 0 78 78 39 1 0 79 79 40 1 0 80 80 41 1 0 81 81 42 1 0 82 82 /BONDS 82 82 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 1 1 6 2 3 2 7 2 19 1 8 3 2 2 9 3 20 1 10 3 21 1 11 4 1 1 12 4 8 1 13 5 1 1 14 5 7 1 15 6 1 1 16 6 9 1 17 7 5 1 18 7 15 1 19 7 22 1 20 7 23 1 21 8 4 1 22 8 13 1 23 8 24 1 24 8 25 1 25 9 6 1 26 9 14 1 27 9 26 1 28 9 27 1 29 10 13 1 30 10 16 1 31 11 15 1 32 11 17 1 33 12 14 1 34 12 18 1 35 13 8 1 36 13 10 1 37 13 28 1 38 13 29 1 39 14 9 1 40 14 12 1 41 14 30 1 42 14 31 1 43 15 7 1 44 15 11 1 45 15 32 1 46 15 33 1 47 16 10 1 48 16 34 1 49 16 35 1 50 16 36 1 51 17 11 1 52 17 37 1 53 17 38 1 54 17 39 1 55 18 12 1 56 18 40 1 57 18 41 1 58 18 42 1 59 19 2 1 60 20 3 1 61 21 3 1 62 22 7 1 63 23 7 1 64 24 8 1 65 25 8 1 66 26 9 1 67 27 9 1 68 28 13 1 69 29 13 1 70 30 14 1 71 31 14 1 72 32 15 1 73 33 15 1 74 34 16 1 75 35 16 1 76 36 16 1 77 37 17 1 78 38 17 1 79 39 17 1 80 40 18 1 81 41 18 1 82 42 18 1 /2DCOORD 44 44 1.18 -4.0016 3.9816 -3.6566 3.658 1 -1.49 -0.01 2 -2.67 -0.01 3 -3.27 1.04 4 -1.49 -1.16 5 -0.32 -0.01 6 -1.49 1.2 7 0.29 -0.98 8 -0.47 -1.77 9 -0.5 1.8 10 0.54 -3.56 11 2.06 0.01 12 0.53 3.56 13 -0.48 -2.97 14 -0.5 2.97 15 1.52 -0.98 16 1.57 -2.96 17 3.25 0.01 18 1.52 2.93 19 -3.0372 -0.6428 20 -2.9014 1.6719 21 -4.0016 1.0433 22 -0.391 -1.2475 23 0.4261 -1.6988 24 0.2491 -1.9047 25 -0.2108 -1.0858 26 -0.2401 1.1161 27 0.2196 1.9321 28 -1.1997 -2.8388 29 -0.7325 -3.6566 30 -0.7487 3.658 31 -1.2206 2.8438 32 1.3988 -1.7015 33 2.2114 -1.2191 34 1.9383 -3.5922 35 2.2022 -2.5917 36 1.2017 -2.3278 37 3.25 -0.7216 38 3.9816 0.01 39 3.25 0.7416 40 1.1272 2.3128 41 2.1372 2.5372 42 1.9128 3.5472 /GRTEXT 2 2 #0003 A 172 /ENSPROP 0 4 E_CAS Chemical Abstracts registry number for ensemble S /CAS 1 1 1067-53-4 /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 42 42 0 1 2 0 0 0 2 2 2 0 0 0 2 2 2 3 3 3 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_RADICAL twomolecules.ctxFlag for radical center I /ARADICAL 42 42 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 /ATOPROP 0 4 A_FORMAL_CHARGE [E] Nominal atom charge I /ACHARGE 42 42 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 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 42 42 goldenrod slategrey slategrey red red red slategrey slategrey slategrey red red red 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 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 /ENDBLOCK 0 0 /IDENT 1 1 0004 /NAME 1 1 A 1911 /HISTORY 4 4 browser.tk 3.00 000 10/13/1999 wdi 10/22/1999 12:21:51 IP32-wtewael tclserver 2.00 000 05/12/1995 wdi 05/24/1995 22:57:02 IP22-schiele cnvmdl.x 1.4 002 01/01/1970 ralf 01/01/1970 01:00:00 sun4 01/01/1970 01/01/1970 01:00:00 /MOLECULS 1 1 1 1 41 /MOLNAMES 1 2 1 A 1911 /VALENCE 1 1 1 /ATOMS 41 41 1 14 0 1 4 2 6 0 5 7 3 6 0 8 11 4 6 0 12 15 5 8 4 16 16 6 8 4 17 18 7 8 4 19 20 8 8 4 21 22 9 8 4 23 24 10 6 0 25 28 11 6 0 29 32 12 6 0 33 36 13 6 0 37 40 14 6 0 41 44 15 6 0 45 48 16 6 0 49 52 17 6 0 53 56 18 1 0 57 57 19 1 0 58 58 20 1 0 59 59 21 1 0 60 60 22 1 0 61 61 23 1 0 62 62 24 1 0 63 63 25 1 0 64 64 26 1 0 65 65 27 1 0 66 66 28 1 0 67 67 29 1 0 68 68 30 1 0 69 69 31 1 0 70 70 32 1 0 71 71 33 1 0 72 72 34 1 0 73 73 35 1 0 74 74 36 1 0 75 75 37 1 0 76 76 38 1 0 77 77 39 1 0 78 78 40 1 0 79 79 41 1 0 80 80 /BONDS 80 80 1 1 4 1 2 1 6 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 5 2 7 2 9 1 8 3 2 1 9 3 4 1 10 3 18 1 11 3 19 1 12 4 1 1 13 4 3 1 14 4 20 1 15 4 21 1 16 5 2 2 17 6 1 1 18 6 11 1 19 7 1 1 20 7 10 1 21 8 1 1 22 8 12 1 23 9 2 1 24 9 13 1 25 10 7 1 26 10 15 1 27 10 22 1 28 10 23 1 29 11 6 1 30 11 16 1 31 11 24 1 32 11 25 1 33 12 8 1 34 12 14 1 35 12 26 1 36 12 27 1 37 13 9 1 38 13 17 1 39 13 28 1 40 13 29 1 41 14 12 1 42 14 30 1 43 14 31 1 44 14 32 1 45 15 10 1 46 15 33 1 47 15 34 1 48 15 35 1 49 16 11 1 50 16 36 1 51 16 37 1 52 16 38 1 53 17 13 1 54 17 39 1 55 17 40 1 56 17 41 1 57 18 3 1 58 19 3 1 59 20 4 1 60 21 4 1 61 22 10 1 62 23 10 1 63 24 11 1 64 25 11 1 65 26 12 1 66 27 12 1 67 28 13 1 68 29 13 1 69 30 14 1 70 31 14 1 71 32 14 1 72 33 15 1 73 34 15 1 74 35 15 1 75 36 16 1 76 37 16 1 77 38 16 1 78 39 17 1 79 40 17 1 80 41 17 1 /2DCOORD 43 43 1.194 -5.3015 5.3006 -2.698 2.9503 1 1.52 0.14 2 -1.59 -0.36 3 -0.52 0.23 4 0.48 -0.4 5 -1.59 -1.53 6 0.98 1.2 7 2.58 0.7 8 2.1 -0.92 9 -2.6 0.25 10 3.6 0.05 11 1.59 2.21 12 3.27 -0.92 13 -3.64 -0.33 14 3.8 -2.03 15 4.65 0.62 16 2.79 2.21 17 -4.67 0.3 18 -0.0261 0.7814 19 -0.9809 0.8093 20 -0.0185 -0.9473 21 0.9312 -0.9869 22 3.103 -0.4986 23 4.0574 -0.5321 24 1.7233 2.9382 25 0.8978 2.4723 26 3.9779 -0.7034 27 3.1605 -0.1879 28 -4.1281 -0.8866 29 -3.1746 -0.9057 30 3.132 -2.349 31 4.119 -2.698 32 4.468 -1.711 33 5.0032 -0.0306 34 5.3006 0.9732 35 4.2968 1.2706 36 2.79 1.4697 37 3.5303 2.21 38 2.79 2.9503 39 -4.2837 0.9315 40 -5.3015 0.6863 41 -5.0563 -0.3315 /GRTEXT 2 2 #0004 A 1911 /ENSPROP 0 4 E_CAS Chemical Abstracts registry number for ensemble S /CAS 1 1 6439-39-0 /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 41 41 0 0 2 2 0 0 0 0 0 2 2 2 2 3 3 3 3 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_RADICAL Flag for radical center I /ARADICAL 41 41 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 /ATOPROP 0 4 A_FORMAL_CHARGE [E] Nominal atom charge I /ACHARGE 41 41 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 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 41 41 goldenrod slategrey slategrey slategrey red red red red red 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 paleturquoise1 paleturquoise1 paleturquoise1 paleturquoise1 /ENDBLOCK 0 0