/IDENT 1 1 RXCI91137126 /NAME 1 1 bcg37635 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:05:45 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 45 /VALENCE 1 1 1 /ATOMS 45 45 4 6 0 1 3 2 6 0 4 7 5 6 0 8 10 6 6 0 11 13 7 15 0 14 17 8 8 4 18 19 1 6 0 20 23 9 6 0 24 26 10 6 0 27 29 11 6 0 30 32 12 8 4 33 34 13 8 4 35 36 14 8 4 37 37 15 8 4 38 38 16 6 0 39 41 17 6 0 42 45 18 6 0 46 49 19 6 0 50 52 20 6 0 53 55 21 6 0 56 58 3 6 0 59 62 22 6 0 63 65 23 6 0 66 68 24 7 0 69 71 25 6 0 72 74 26 8 4 75 75 27 8 6 76 76 28 1 0 77 77 29 1 0 78 78 30 1 0 79 79 31 1 0 80 80 32 1 0 81 81 33 1 0 82 82 34 1 0 83 83 35 1 0 84 84 36 1 0 85 85 37 1 0 86 86 38 1 0 87 87 39 1 0 88 88 40 1 0 89 89 41 1 0 90 90 42 1 0 91 91 43 1 0 92 92 44 1 0 93 93 45 1 0 94 94 /BONDS 94 94 1 1 2 1 2 1 3 1 3 1 4 2 4 2 1 1 5 2 5 1 6 2 6 1 7 2 7 1 8 3 1 1 9 3 8 1 10 3 9 2 11 4 1 2 12 4 10 1 13 4 28 1 14 5 2 1 15 5 11 1 16 5 12 1 17 5 13 2 18 6 2 1 19 6 8 1 20 7 2 1 21 7 18 1 22 7 21 1 23 7 29 1 24 8 3 1 25 8 6 1 26 8 14 2 27 9 3 2 28 9 15 1 29 9 30 1 30 10 4 1 31 10 15 2 32 10 31 1 33 11 5 1 34 11 16 1 35 12 5 1 36 12 17 1 37 13 5 2 38 14 8 2 39 15 9 1 40 15 10 2 41 15 32 1 42 16 11 1 43 16 33 1 44 16 34 1 45 16 35 1 46 17 12 1 47 17 36 1 48 17 37 1 49 17 38 1 50 18 7 1 51 18 19 2 52 18 20 1 53 19 18 2 54 19 22 1 55 19 39 1 56 20 18 1 57 20 23 2 58 20 40 1 59 21 7 1 60 21 24 1 61 21 41 1 62 21 42 1 63 22 19 1 64 22 25 2 65 22 43 1 66 23 20 2 67 23 25 1 68 23 44 1 69 24 21 1 70 24 26 2 71 24 27 1 72 25 22 2 73 25 23 1 74 25 45 1 75 26 24 2 76 27 24 1 77 28 4 1 78 29 7 1 79 30 9 1 80 31 10 1 81 32 15 1 82 33 16 1 83 34 16 1 84 35 16 1 85 36 17 1 86 37 17 1 87 38 17 1 88 39 19 1 89 40 20 1 90 41 21 1 91 42 21 1 92 43 22 1 93 44 23 1 94 45 25 1 /BLABEL 7 7 1 4 4096 2 7 3 3 9 2048 10 15 4096 18 19 4096 20 23 2048 22 25 4096 /2DCOORD 47 47 1 2 7.9126 -3.4671 3.539 1 4.587 0.919 2 4.379 -0.059 3 3.721 1.419 4 5.453 1.419 5 4.141 -1.031 6 3.385 -0.164 7 5.358 -0.267 8 2.978 0.75 9 3.721 2.419 10 5.453 2.419 11 3.17 -0.792 12 3.902 -2.002 13 5.112 -1.269 14 2 0.957 15 4.587 2.919 16 2.478 -1.514 17 2.942 -2.281 18 5.825 -1.151 19 5.294 -1.998 20 6.825 -1.188 21 5.889 0.58 22 5.762 -2.882 23 7.293 -2.072 24 6.888 0.543 25 6.761 -2.919 26 7.356 -0.341 27 7.42 1.39 28 5.9899 1.109 29 4.9842 -0.7617 30 3.1841 2.729 31 5.9899 2.729 32 4.587 3.539 33 2.0304 -1.085 34 2.049 -1.9616 35 2.9256 -1.943 36 2.769 -1.6856 37 2.3466 -2.454 38 3.115 -2.8764 39 4.6744 -1.9754 40 7.1546 -0.6628 41 6.0191 1.1862 42 5.3145 0.8132 43 5.4324 -3.4071 44 7.9126 -2.0949 45 7.0509 -3.4671 /GRTEXT 2 2 bcg37635 Problem /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 45 45 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 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 45 45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 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 45 45 slategrey slategrey slategrey slategrey orange red slategrey slategrey slategrey slategrey red red red red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue slategrey red red PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91137127 /NAME 1 1 bcg37636 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:05:59 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 45 /VALENCE 1 1 1 /ATOMS 45 45 4 6 0 1 3 2 6 0 4 7 5 6 0 8 10 6 6 0 11 13 7 15 0 14 17 8 8 4 18 19 1 6 0 20 23 9 6 0 24 26 10 6 0 27 29 11 6 0 30 32 12 8 4 33 34 13 8 4 35 36 14 8 4 37 37 15 8 4 38 38 16 6 0 39 41 17 6 0 42 45 18 6 0 46 49 19 6 0 50 52 20 6 0 53 55 21 6 0 56 58 22 6 0 59 61 23 6 0 62 64 3 6 0 65 68 24 6 0 69 71 25 7 0 72 74 26 17 6 75 75 27 8 4 76 76 28 8 6 77 77 29 1 0 78 78 30 1 0 79 79 31 1 0 80 80 32 1 0 81 81 33 1 0 82 82 34 1 0 83 83 35 1 0 84 84 36 1 0 85 85 37 1 0 86 86 38 1 0 87 87 39 1 0 88 88 40 1 0 89 89 41 1 0 90 90 42 1 0 91 91 43 1 0 92 92 44 1 0 93 93 45 1 0 94 94 /BONDS 94 94 1 1 2 1 2 1 3 1 3 1 4 2 4 2 1 1 5 2 5 1 6 2 6 1 7 2 7 1 8 3 1 1 9 3 8 1 10 3 9 2 11 4 1 2 12 4 10 1 13 4 29 1 14 5 2 1 15 5 11 1 16 5 12 1 17 5 13 2 18 6 2 1 19 6 8 1 20 7 2 1 21 7 18 1 22 7 23 1 23 7 30 1 24 8 3 1 25 8 6 1 26 8 14 2 27 9 3 2 28 9 15 1 29 9 31 1 30 10 4 1 31 10 15 2 32 10 32 1 33 11 5 1 34 11 16 1 35 12 5 1 36 12 17 1 37 13 5 2 38 14 8 2 39 15 9 1 40 15 10 2 41 15 33 1 42 16 11 1 43 16 34 1 44 16 35 1 45 16 36 1 46 17 12 1 47 17 37 1 48 17 38 1 49 17 39 1 50 18 7 1 51 18 19 2 52 18 20 1 53 19 18 2 54 19 21 1 55 19 40 1 56 20 18 1 57 20 22 2 58 20 41 1 59 21 19 1 60 21 24 2 61 21 42 1 62 22 20 2 63 22 24 1 64 22 43 1 65 23 7 1 66 23 25 1 67 23 44 1 68 23 45 1 69 24 21 2 70 24 22 1 71 24 26 1 72 25 23 1 73 25 27 2 74 25 28 1 75 26 24 1 76 27 25 2 77 28 25 1 78 29 4 1 79 30 7 1 80 31 9 1 81 32 10 1 82 33 15 1 83 34 16 1 84 35 16 1 85 36 16 1 86 37 17 1 87 38 17 1 88 39 17 1 89 40 19 1 90 41 20 1 91 42 21 1 92 43 22 1 93 44 23 1 94 45 23 1 /BLABEL 7 7 1 4 4096 2 7 3 3 9 2048 10 15 4096 18 19 4096 20 22 2048 21 24 4096 /2DCOORD 47 47 1 2 7.9126 -3.361 3.981 1 4.587 1.361 2 4.379 0.382 3 3.721 1.861 4 5.453 1.861 5 4.141 -0.589 6 3.385 0.278 7 5.358 0.174 8 2.978 1.191 9 3.721 2.861 10 5.453 2.861 11 3.17 -0.35 12 3.902 -1.56 13 5.112 -0.827 14 2 1.399 15 4.587 3.361 16 2.478 -1.072 17 2.942 -1.839 18 5.825 -0.709 19 5.294 -1.556 20 6.825 -0.746 21 5.762 -2.44 22 7.293 -1.63 23 5.889 1.022 24 6.761 -2.477 25 6.888 0.985 26 7.229 -3.361 27 7.356 0.101 28 7.42 1.832 29 5.9899 1.551 30 4.9844 -0.3208 31 3.1841 3.171 32 5.9899 3.171 33 4.587 3.981 34 2.0304 -0.643 35 2.049 -1.5196 36 2.9256 -1.501 37 2.769 -1.2436 38 2.3466 -2.012 39 3.115 -2.4344 40 4.6744 -1.5334 41 7.1546 -0.2208 42 5.4324 -2.9651 43 7.9126 -1.6529 44 6.0189 1.6282 45 5.3145 1.255 /GRTEXT 2 2 bcg37636 Problem /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 45 45 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 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 45 45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 -1 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 45 45 slategrey slategrey slategrey slategrey orange red slategrey slategrey slategrey slategrey red red red red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue green red red PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91143164 /NAME 1 1 bcg43686 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:06:11 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 28 /VALENCE 1 1 1 /ATOMS 28 28 4 8 4 1 2 5 15 0 3 6 6 8 4 7 8 3 6 0 9 12 7 8 4 13 13 8 6 0 14 17 9 6 0 18 21 1 6 0 22 25 10 6 0 26 29 11 6 0 30 33 2 6 0 34 37 12 17 6 38 38 13 17 6 39 39 14 17 6 40 40 15 1 0 41 41 16 1 0 42 42 17 1 0 43 43 18 1 0 44 44 19 1 0 45 45 20 1 0 46 46 21 1 0 47 47 22 1 0 48 48 23 1 0 49 49 24 1 0 50 50 25 1 0 51 51 26 1 0 52 52 27 1 0 53 53 28 1 0 54 54 /BONDS 54 54 1 1 2 1 2 1 6 1 3 2 1 1 4 2 3 1 5 2 4 1 6 2 5 2 7 3 2 1 8 3 7 1 9 4 2 1 10 4 8 1 11 4 15 1 12 4 16 1 13 5 2 2 14 6 1 1 15 6 9 1 16 6 17 1 17 6 18 1 18 7 3 1 19 7 10 1 20 7 19 1 21 7 20 1 22 8 4 1 23 8 11 1 24 8 21 1 25 8 22 1 26 9 6 1 27 9 23 1 28 9 24 1 29 9 25 1 30 10 7 1 31 10 26 1 32 10 27 1 33 10 28 1 34 11 8 1 35 11 12 1 36 11 13 1 37 11 14 1 38 12 11 1 39 13 11 1 40 14 11 1 41 15 4 1 42 16 4 1 43 17 6 1 44 18 6 1 45 19 7 1 46 20 7 1 47 21 8 1 48 22 8 1 49 23 9 1 50 24 9 1 51 25 9 1 52 26 10 1 53 27 10 1 54 28 10 1 /BLABEL 1 1 8 11 3 /2DCOORD 30 30 1 2.7978 8.7987 -1.6456 3.1602 1 4.4687 1.1234 2 5.3347 0.6234 3 4.8347 -0.2426 4 6.2007 0.1234 5 5.8347 1.4894 6 4.4687 2.1233 7 3.8347 -0.2426 8 7.0667 0.6234 9 3.6027 2.6233 10 3.3347 -1.1086 11 7.9327 0.1234 12 7.4328 -0.7426 13 8.4327 0.9894 14 8.7987 -0.3766 15 5.8022 -0.3516 16 6.5993 -0.3515 17 5.0792 2.0157 18 4.6807 2.7059 19 3.9424 0.3679 20 3.2522 -0.0306 21 7.4652 1.0984 22 6.6681 1.0983 23 3.9126 3.1602 24 3.0658 2.9333 25 3.2927 2.0864 26 2.7978 -0.7987 27 3.0248 -1.6456 28 3.8717 -1.4186 /GRTEXT 2 2 bcg43686 B Problem /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 28 28 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 28 28 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 28 28 red orange red slategrey red slategrey slategrey slategrey slategrey slategrey slategrey green green green PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91143165 /NAME 1 1 bcg43687 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:06:23 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 34 /VALENCE 1 1 1 /ATOMS 34 34 4 8 4 1 2 5 15 0 3 6 6 8 4 7 8 3 6 0 9 12 7 8 4 13 13 8 6 0 14 17 9 6 0 18 21 1 6 0 22 25 10 6 0 26 29 11 6 0 30 33 12 6 0 34 37 13 6 0 38 41 2 6 0 42 45 14 17 6 46 46 15 17 6 47 47 16 17 6 48 48 17 1 0 49 49 18 1 0 50 50 19 1 0 51 51 20 1 0 52 52 21 1 0 53 53 22 1 0 54 54 23 1 0 55 55 24 1 0 56 56 25 1 0 57 57 26 1 0 58 58 27 1 0 59 59 28 1 0 60 60 29 1 0 61 61 30 1 0 62 62 31 1 0 63 63 32 1 0 64 64 33 1 0 65 65 34 1 0 66 66 /BONDS 66 66 1 1 2 1 2 1 6 1 3 2 1 1 4 2 3 1 5 2 4 1 6 2 5 2 7 3 2 1 8 3 7 1 9 4 2 1 10 4 8 1 11 4 17 1 12 4 18 1 13 5 2 2 14 6 1 1 15 6 9 1 16 6 10 1 17 6 19 1 18 7 3 1 19 7 11 1 20 7 12 1 21 7 20 1 22 8 4 1 23 8 13 1 24 8 21 1 25 8 22 1 26 9 6 1 27 9 23 1 28 9 24 1 29 9 25 1 30 10 6 1 31 10 26 1 32 10 27 1 33 10 28 1 34 11 7 1 35 11 29 1 36 11 30 1 37 11 31 1 38 12 7 1 39 12 32 1 40 12 33 1 41 12 34 1 42 13 8 1 43 13 14 1 44 13 15 1 45 13 16 1 46 14 13 1 47 15 13 1 48 16 13 1 49 17 4 1 50 18 4 1 51 19 6 1 52 20 7 1 53 21 8 1 54 22 8 1 55 23 9 1 56 24 9 1 57 25 9 1 58 26 10 1 59 27 10 1 60 28 10 1 61 29 11 1 62 30 11 1 63 31 11 1 64 32 12 1 65 33 12 1 66 34 12 1 /BLABEL 1 1 8 13 3 /2DCOORD 36 36 1 2.5508 8.5517 -1.6675 3.1383 1 4.2217 1.1014 2 5.0877 0.6014 3 4.5877 -0.2646 4 5.9537 0.1015 5 5.5876 1.4675 6 4.2217 2.1014 7 3.5877 -0.2646 8 6.8197 0.6015 9 5.0877 2.6014 10 3.3557 2.6014 11 3.0877 0.6015 12 3.0877 -1.1306 13 7.6857 0.1015 14 7.1858 -0.7645 15 8.1857 0.9675 16 8.5517 -0.3985 17 5.5552 -0.3735 18 6.3523 -0.3735 19 4.2217 2.7214 20 3.8977 0.2724 21 7.2182 1.0764 22 6.4211 1.0764 23 5.3977 2.0645 24 5.6246 2.9114 25 4.7777 3.1383 26 3.6656 3.1383 27 2.8187 2.9113 28 3.0457 2.0645 29 3.6247 0.9115 30 2.7777 1.1384 31 2.5508 0.2915 32 2.5508 -0.8206 33 2.7778 -1.6675 34 3.6247 -1.4405 /GRTEXT 2 2 bcg43687 Problem /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 34 34 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 34 34 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 34 34 red orange red slategrey red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey green green green PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91143166 /NAME 1 1 bcg43688 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:06:33 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 40 /VALENCE 1 1 1 /ATOMS 40 40 4 8 4 1 2 5 15 0 3 6 6 8 4 7 8 3 6 0 9 12 7 8 4 13 13 8 6 0 14 17 9 6 0 18 21 1 6 0 22 25 10 6 0 26 29 11 6 0 30 33 2 6 0 34 37 12 6 0 38 41 13 6 0 42 45 14 6 0 46 49 15 6 0 50 53 16 17 6 54 54 17 17 6 55 55 18 17 6 56 56 19 1 0 57 57 20 1 0 58 58 21 1 0 59 59 22 1 0 60 60 23 1 0 61 61 24 1 0 62 62 25 1 0 63 63 26 1 0 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 /BONDS 78 78 1 1 2 1 2 1 6 1 3 2 1 1 4 2 3 1 5 2 4 1 6 2 5 2 7 3 2 1 8 3 7 1 9 4 2 1 10 4 8 1 11 4 19 1 12 4 20 1 13 5 2 2 14 6 1 1 15 6 9 1 16 6 21 1 17 6 22 1 18 7 3 1 19 7 10 1 20 7 23 1 21 7 24 1 22 8 4 1 23 8 11 1 24 8 25 1 25 8 26 1 26 9 6 1 27 9 12 1 28 9 13 1 29 9 27 1 30 10 7 1 31 10 14 1 32 10 15 1 33 10 28 1 34 11 8 1 35 11 16 1 36 11 17 1 37 11 18 1 38 12 9 1 39 12 29 1 40 12 30 1 41 12 31 1 42 13 9 1 43 13 32 1 44 13 33 1 45 13 34 1 46 14 10 1 47 14 35 1 48 14 36 1 49 14 37 1 50 15 10 1 51 15 38 1 52 15 39 1 53 15 40 1 54 16 11 1 55 17 11 1 56 18 11 1 57 19 4 1 58 20 4 1 59 21 6 1 60 22 6 1 61 23 7 1 62 24 7 1 63 25 8 1 64 26 8 1 65 27 9 1 66 28 10 1 67 29 12 1 68 30 12 1 69 31 12 1 70 32 13 1 71 33 13 1 72 34 13 1 73 35 14 1 74 36 14 1 75 37 14 1 76 38 15 1 77 39 15 1 78 40 15 1 /BLABEL 1 1 8 11 3 /2DCOORD 42 42 1 2.3678 9.4517 -2.1606 4.5942 1 5.1216 1.4743 2 5.9876 0.9744 3 5.4877 0.1084 4 6.8537 0.4744 5 6.4876 1.8404 6 5.1216 2.4743 7 4.4877 0.1084 8 7.7197 0.9744 9 4.2556 2.9743 10 3.9877 -0.7576 11 8.5857 0.4744 12 3.3896 2.4743 13 4.2556 3.9743 14 4.4877 -1.6237 15 2.9877 -0.7576 16 8.0857 -0.3916 17 9.0857 1.3404 18 9.4517 -0.0256 19 6.4552 -0.0006 20 7.2522 -0.0006 21 5.7322 2.3667 22 5.3337 3.0569 23 4.5953 0.7189 24 3.9051 0.3204 25 8.1182 1.4494 26 7.3211 1.4493 27 3.7187 3.2843 28 3.6777 -1.2946 29 3.0796 3.0112 30 2.8527 2.1643 31 3.6996 1.9374 32 4.8756 3.9743 33 4.2557 4.5942 34 3.6357 3.9743 35 3.9508 -1.9337 36 4.7977 -2.1606 37 5.0246 -1.3137 38 2.9877 -0.1377 39 2.3678 -0.7576 40 2.9877 -1.3776 /GRTEXT 2 2 bcg43688 Problem /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 red orange red slategrey red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey green green green 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 /IDENT 1 1 RXCI91153390 /NAME 1 1 bcg53876 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:06:45 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 51 /VALENCE 1 1 1 /ATOMS 51 51 4 6 0 1 3 5 6 0 4 6 6 6 0 7 9 7 6 0 10 12 8 6 0 13 15 9 6 0 16 18 3 6 0 19 22 10 8 4 23 23 11 6 0 24 26 1 6 0 27 30 12 8 4 31 32 13 6 0 33 35 2 6 0 36 39 14 6 0 40 43 15 8 4 44 45 16 8 4 46 46 17 6 0 47 50 18 6 0 51 53 19 7 2 54 56 20 7 2 57 58 21 6 0 59 61 22 6 0 62 64 23 6 0 65 67 24 6 0 68 70 25 8 4 71 71 26 6 0 72 74 27 6 0 75 77 28 6 0 78 81 29 6 0 82 84 30 1 0 85 85 31 1 0 86 86 32 1 0 87 87 33 1 0 88 88 34 1 0 89 89 35 1 0 90 90 36 1 0 91 91 37 1 0 92 92 38 1 0 93 93 39 1 0 94 94 40 1 0 95 95 41 1 0 96 96 42 1 0 97 97 43 1 0 98 98 44 1 0 99 99 45 1 0 100 100 46 1 0 101 101 47 1 0 102 102 48 1 0 103 103 49 1 0 104 104 50 1 0 105 105 51 1 0 106 106 /BONDS 106 106 1 1 2 1 2 1 3 2 3 1 4 1 4 2 1 1 5 2 5 2 6 2 30 1 7 3 1 2 8 3 6 1 9 3 31 1 10 4 1 1 11 4 7 1 12 4 8 2 13 5 2 2 14 5 9 1 15 5 32 1 16 6 3 1 17 6 9 2 18 6 33 1 19 7 4 1 20 7 10 1 21 7 34 1 22 7 35 1 23 8 4 2 24 9 5 1 25 9 6 2 26 9 11 1 27 10 7 1 28 10 12 1 29 10 13 1 30 10 36 1 31 11 9 1 32 11 14 1 33 12 10 1 34 12 15 1 35 12 16 2 36 13 10 1 37 13 21 1 38 13 24 1 39 13 37 1 40 14 11 1 41 14 17 1 42 14 38 1 43 14 39 1 44 15 12 1 45 15 40 1 46 16 12 2 47 17 14 1 48 17 41 1 49 17 42 1 50 17 43 1 51 18 19 1 52 18 22 1 53 18 23 2 54 19 18 1 55 19 20 1 56 19 21 1 57 20 19 1 58 20 24 2 59 21 13 1 60 21 19 1 61 21 25 2 62 22 18 1 63 22 26 2 64 22 44 1 65 23 18 2 66 23 27 1 67 23 45 1 68 24 13 1 69 24 20 2 70 24 28 1 71 25 21 2 72 26 22 2 73 26 29 1 74 26 46 1 75 27 23 1 76 27 29 2 77 27 47 1 78 28 24 1 79 28 48 1 80 28 49 1 81 28 50 1 82 29 26 1 83 29 27 2 84 29 51 1 85 30 2 1 86 31 3 1 87 32 5 1 88 33 6 1 89 34 7 1 90 35 7 1 91 36 10 1 92 37 13 1 93 38 14 1 94 39 14 1 95 40 15 1 96 41 17 1 97 42 17 1 98 43 17 1 99 44 22 1 100 45 23 1 101 46 26 1 102 47 27 1 103 48 28 1 104 49 28 1 105 50 28 1 106 51 29 1 /BLABEL 8 8 1 3 4096 2 5 2048 6 9 4096 10 13 3 18 23 2048 20 24 2048 22 26 4096 27 29 2048 /2DCOORD 53 53 1 13.3698 24.5442 23.0862 32.1061 1 16.9067 27.0873 2 17.4067 26.2213 3 15.9067 27.0873 4 17.4067 27.9533 5 16.9067 25.3553 6 15.4067 26.2213 7 18.4067 27.9533 8 16.9067 28.8193 9 15.9067 25.3552 10 18.9067 28.8194 11 15.4067 24.4892 12 18.4067 29.6854 13 19.9066 28.8194 14 14.4067 24.4892 15 18.9067 30.5514 16 17.4067 29.6854 17 13.9067 23.6232 18 22.255 29.9069 19 21.446 29.3197 20 21.4461 28.3197 21 20.4951 29.6286 22 23.1683 29.5008 23 22.1503 30.9015 24 20.4952 28.0108 25 20.1861 30.5794 26 23.9778 30.0889 27 22.9598 31.4895 28 20.1863 27.0598 29 23.8731 31.0835 30 18.0266 26.2213 31 15.5967 27.6242 32 17.2166 24.8183 33 14.7867 26.2212 34 18.299 27.3427 35 18.9893 27.7413 36 18.2867 28.8193 37 19.6254 28.2669 38 14.5143 25.0998 39 13.8241 24.7012 40 18.4067 31.4174 41 13.3698 23.9332 42 13.5967 23.0862 43 14.4436 23.3132 44 23.2333 28.8842 45 21.5839 31.1537 46 24.5442 29.8367 47 22.8949 32.1061 48 19.5967 27.2513 49 19.9948 26.4701 50 20.776 26.8683 51 24.3746 31.4481 /GRTEXT 2 2 bcg53876 Problem /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 51 51 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 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 51 51 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 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 51 51 slategrey slategrey slategrey slategrey slategrey slategrey slategrey red slategrey slategrey red slategrey slategrey slategrey red red slategrey slategrey deepskyblue deepskyblue slategrey slategrey slategrey slategrey red 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 /END 0 0 /IDENT 1 1 RXCI91177613 /NAME 1 1 bcg77836 /HISTORY 7 7 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 22:06:56 sun4m-kochab tkserver 2.00 000 02/12/1996 ralf 03/06/1996 22:04:49 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:28 sun4m-izar 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 CTXbrowser 1.88 001 01/01/1970 ralf 01/01/1970 01:00:00 sun4-deneb /MOLECULS 1 1 1 1 43 /VALENCE 1 1 1 /ATOMS 43 43 4 6 0 1 3 2 6 0 4 7 5 6 0 8 10 6 6 0 11 13 7 8 4 14 15 8 6 0 16 17 1 6 0 18 21 9 6 0 22 24 10 6 0 25 27 11 35 6 28 28 12 6 0 29 32 13 7 2 33 33 14 6 0 34 36 15 8 4 37 38 16 8 4 39 40 17 6 0 41 44 18 8 4 45 46 19 6 0 47 50 20 6 0 51 54 21 6 0 55 58 22 6 0 59 61 3 6 0 62 65 23 8 4 66 67 24 8 4 68 68 25 6 0 69 72 26 1 0 73 73 27 1 0 74 74 28 1 0 75 75 29 1 0 76 76 30 1 0 77 77 31 1 0 78 78 32 1 0 79 79 33 1 0 80 80 34 1 0 81 81 35 1 0 82 82 36 1 0 83 83 37 1 0 84 84 38 1 0 85 85 39 1 0 86 86 40 1 0 87 87 41 1 0 88 88 42 1 0 89 89 43 1 0 90 90 /BONDS 90 90 1 1 2 1 2 1 3 1 3 1 4 2 4 2 1 1 5 2 5 1 6 2 6 1 7 2 7 1 8 3 1 1 9 3 8 2 10 3 26 1 11 4 1 2 12 4 9 1 13 4 10 1 14 5 2 1 15 5 11 1 16 6 2 1 17 6 12 3 18 7 2 1 19 7 22 1 20 7 25 1 21 7 27 1 22 8 3 2 23 8 13 1 24 8 14 1 25 9 4 1 26 9 13 2 27 9 28 1 28 10 4 1 29 11 5 1 30 11 15 1 31 11 16 1 32 11 29 1 33 12 6 3 34 13 8 1 35 13 9 2 36 13 17 1 37 14 8 1 38 14 18 1 39 15 11 1 40 15 19 1 41 16 11 1 42 16 30 1 43 16 31 1 44 16 32 1 45 17 13 1 46 17 18 1 47 18 14 1 48 18 17 1 49 18 33 1 50 18 34 1 51 19 15 1 52 19 20 1 53 19 35 1 54 19 36 1 55 20 19 1 56 20 37 1 57 20 38 1 58 20 39 1 59 21 22 1 60 21 23 1 61 21 24 2 62 22 7 1 63 22 21 1 64 22 40 1 65 22 41 1 66 23 21 1 67 23 25 1 68 24 21 2 69 25 7 1 70 25 23 1 71 25 42 1 72 25 43 1 73 26 3 1 74 27 7 1 75 28 9 1 76 29 11 1 77 30 16 1 78 31 16 1 79 32 16 1 80 33 18 1 81 34 18 1 82 35 19 1 83 36 19 1 84 37 20 1 85 38 20 1 86 39 20 1 87 40 22 1 88 41 22 1 89 42 25 1 90 43 25 1 /BLABEL 4 4 1 4 4096 2 7 3 3 8 2048 9 13 4096 /2DCOORD 45 45 1 1.8174 8.784 -3.2322 3.0006 1 4.475 0.39 2 5.341 0.89 3 4.475 -0.61 4 3.609 0.89 5 5.841 0.024 6 4.841 1.756 7 6.207 1.39 8 3.609 -1.11 9 2.743 0.39 10 3.609 1.89 11 6.782 -0.315 12 4.341 2.622 13 2.743 -0.61 14 3.401 -2.088 15 6.959 -1.299 16 7.546 0.331 17 2 -1.279 18 2.407 -2.193 19 7.9 -1.638 20 8.077 -2.622 21 7.79 1.726 22 7.121 0.983 23 7.29 2.592 24 8.784 1.622 25 6.312 2.384 26 5.0119 -0.92 27 5.6871 1.7278 28 2.2061 0.7 29 7.3654 -0.5249 30 7.9463 -0.1424 31 8.0194 0.7313 32 7.1457 0.8044 33 1.8174 -2.3847 34 2.5361 -2.7994 35 8.52 -1.6359 36 8.0056 -1.0271 37 7.4668 -2.7318 38 8.1868 -3.2322 39 8.6872 -2.5122 40 6.811 0.4461 41 7.6226 0.6186 42 6.2473 3.0006 43 5.692 2.3842 /GRTEXT 2 2 bcg77836 Problem /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 43 43 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 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 43 43 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 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 43 43 slategrey slategrey slategrey slategrey red slategrey slategrey slategrey slategrey peru slategrey deepskyblue slategrey red red slategrey red slategrey slategrey slategrey slategrey slategrey red red slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0