/IDENT 1 1 RXCI91124495 /NAME 1 1 bcg24900 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:31:22 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:23:05 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:38 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:00 izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:27 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 30 /VALENCE 1 1 1 /ATOMS 30 30 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 10 6 0 19 21 11 8 4 22 22 12 6 0 23 25 2 6 0 26 28 13 8 4 29 29 14 6 0 30 32 15 8 4 33 34 1 6 0 35 38 16 6 0 39 41 3 6 0 42 45 17 6 0 46 49 18 8 4 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 /BONDS 62 62 1 1 2 2 2 1 3 1 3 1 4 1 4 2 1 2 5 2 5 1 6 2 6 1 7 3 1 1 8 3 7 1 9 3 8 2 10 4 1 1 11 4 9 2 12 4 19 1 13 5 2 1 14 5 10 1 15 5 11 2 16 6 2 1 17 6 12 2 18 6 20 1 19 7 3 1 20 7 10 2 21 7 13 1 22 8 3 2 23 9 4 2 24 9 12 1 25 9 21 1 26 10 5 1 27 10 7 2 28 10 14 1 29 11 5 2 30 12 6 2 31 12 9 1 32 12 22 1 33 13 7 1 34 13 23 1 35 14 10 1 36 14 16 1 37 14 24 1 38 14 25 1 39 15 16 1 40 15 17 1 41 15 18 2 42 16 14 1 43 16 15 1 44 16 26 1 45 16 27 1 46 17 15 1 47 17 28 1 48 17 29 1 49 17 30 1 50 18 15 2 51 19 4 1 52 20 6 1 53 21 9 1 54 22 12 1 55 23 13 1 56 24 14 1 57 25 14 1 58 26 16 1 59 27 16 1 60 28 17 1 61 29 17 1 62 30 17 1 /BLABEL 5 5 1 2 4096 4 9 2048 6 12 4096 7 10 2048 10 14 1 /2DCOORD 32 32 1 2.2315 8.8306 -2.8702 2.8697 1 3.6345 0.2498 2 4.5005 0.7498 3 3.6345 -0.7502 4 2.7685 0.7498 5 5.3665 0.2498 6 4.5005 1.7498 7 4.5005 -1.2502 8 2.7685 -1.2501 9 2.7685 1.7498 10 5.3666 -0.7502 11 6.2326 0.7498 12 3.6345 2.2498 13 4.5006 -2.2501 14 6.2326 -1.2502 15 7.9646 -1.2502 16 7.0986 -0.7502 17 7.9646 -2.2502 18 8.8306 -0.7502 19 2.2316 0.4398 20 5.0374 2.0597 21 2.2315 2.0598 22 3.6345 2.8697 23 3.6346 -2.7501 24 5.834 -1.7251 25 6.6311 -1.7252 26 7.4972 -0.2753 27 6.7001 -0.2752 28 7.3447 -2.2502 29 7.9647 -2.8702 30 8.5846 -2.2502 /GRTEXT 2 2 bcg24900 A /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 30 30 0 0 0 0 0 0 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 30 30 0 0 0 0 0 0 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 30 30 slategrey slategrey slategrey slategrey slategrey slategrey slategrey red slategrey slategrey red slategrey red slategrey slategrey slategrey slategrey red PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91143164 /NAME 1 1 bcg43686 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:31:28 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:23:19 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:08 izar 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 1 /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 RXCI91122645 /NAME 1 1 bcg23005 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:31:33 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:23:33 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:14 izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:27 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 30 /VALENCE 1 1 1 /ATOMS 30 30 4 6 0 1 3 2 6 0 4 7 5 6 0 8 11 6 8 4 12 12 7 6 0 13 15 1 6 0 16 19 8 6 0 20 23 9 8 4 24 24 10 6 0 25 27 11 8 4 28 29 3 6 0 30 33 12 8 4 34 34 13 6 0 35 38 14 6 0 39 42 15 1 0 43 43 16 1 0 44 44 17 1 0 45 45 18 1 0 46 46 19 1 0 47 47 20 1 0 48 48 21 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 1 0 55 55 28 1 0 56 56 29 1 0 57 57 30 1 0 58 58 /BONDS 58 58 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 15 1 8 3 1 1 9 3 16 1 10 3 17 1 11 3 18 1 12 4 1 2 13 5 2 1 14 5 7 1 15 5 8 2 16 6 2 1 17 6 11 1 18 6 19 1 19 6 20 1 20 7 5 1 21 7 21 1 22 7 22 1 23 7 23 1 24 8 5 2 25 9 10 1 26 9 11 1 27 9 12 2 28 10 9 1 29 10 13 1 30 11 6 1 31 11 9 1 32 11 24 1 33 11 25 1 34 12 9 2 35 13 10 1 36 13 14 1 37 13 26 1 38 13 27 1 39 14 13 1 40 14 28 1 41 14 29 1 42 14 30 1 43 15 2 1 44 16 3 1 45 17 3 1 46 18 3 1 47 19 6 1 48 20 6 1 49 21 7 1 50 22 7 1 51 23 7 1 52 24 11 1 53 25 11 1 54 26 13 1 55 27 13 1 56 28 14 1 57 29 14 1 58 30 14 1 /BLABEL 1 1 2 6 1 /2DCOORD 32 32 1 -0.8497 7.1523 -1.6638 1.8731 1 5.7494 -0.6638 2 4.8834 -0.1638 3 6.6154 -0.1638 4 5.7494 -1.6638 5 4.8834 0.8361 6 4.0173 -0.6638 7 5.7494 1.3361 8 4.0174 1.3361 9 2.2853 -0.6639 10 1.4193 -0.1639 11 3.1513 -0.1639 12 2.2853 -1.6638 13 0.5533 -0.6639 14 -0.3128 -0.1639 15 4.3464 0.1461 16 6.9254 -0.7008 17 7.1523 0.1462 18 6.3054 0.3731 19 3.6188 -1.1388 20 4.4159 -1.1388 21 6.0594 0.7992 22 6.2863 1.6461 23 5.4394 1.8731 24 3.5498 0.3111 25 2.7527 0.3111 26 0.1548 -1.1389 27 0.9518 -1.1388 28 -0.0028 0.373 29 -0.8497 0.1461 30 -0.6227 -0.7008 /GRTEXT 2 2 bcg23005 C /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 30 30 0 0 0 0 0 0 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 30 30 0 0 0 0 0 0 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 30 30 slategrey slategrey slategrey red slategrey slategrey slategrey red slategrey red slategrey red slategrey slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91137521 /NAME 1 1 bcg38009 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:31:45 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:23:56 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:21 izar 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 16 0 4 7 6 6 0 8 10 7 6 0 11 13 3 6 0 14 17 8 8 4 18 18 9 8 4 19 19 10 6 0 20 22 11 6 0 23 25 1 6 0 26 29 12 6 0 30 32 2 6 0 33 36 13 6 0 37 39 14 6 0 40 42 15 6 0 43 45 16 8 4 46 47 17 8 4 48 48 18 8 4 49 50 19 8 4 51 51 20 8 4 52 53 21 8 4 54 54 22 6 0 55 58 23 6 0 59 62 24 6 0 63 66 25 6 0 67 70 26 6 0 71 74 27 6 0 75 78 28 1 0 79 79 29 1 0 80 80 30 1 0 81 81 31 1 0 82 82 32 1 0 83 83 33 1 0 84 84 34 1 0 85 85 35 1 0 86 86 36 1 0 87 87 37 1 0 88 88 38 1 0 89 89 39 1 0 90 90 40 1 0 91 91 41 1 0 92 92 42 1 0 93 93 43 1 0 94 94 44 1 0 95 95 45 1 0 96 96 46 1 0 97 97 47 1 0 98 98 48 1 0 99 99 49 1 0 100 100 50 1 0 101 101 51 1 0 102 102 /BONDS 102 102 1 1 2 1 2 1 3 2 3 1 4 1 4 2 1 1 5 2 5 1 6 2 6 2 7 2 7 2 8 3 1 2 9 3 8 1 10 3 28 1 11 4 1 1 12 4 9 2 13 4 29 1 14 5 2 1 15 5 10 1 16 5 30 1 17 5 31 1 18 6 2 2 19 7 2 2 20 8 3 1 21 8 11 2 22 8 32 1 23 9 4 2 24 9 11 1 25 9 33 1 26 10 5 1 27 10 12 1 28 10 34 1 29 10 35 1 30 11 8 2 31 11 9 1 32 11 36 1 33 12 10 1 34 12 13 1 35 12 14 1 36 12 15 1 37 13 12 1 38 13 16 1 39 13 17 2 40 14 12 1 41 14 18 1 42 14 19 2 43 15 12 1 44 15 20 1 45 15 21 2 46 16 13 1 47 16 22 1 48 17 13 2 49 18 14 1 50 18 23 1 51 19 14 2 52 20 15 1 53 20 24 1 54 21 15 2 55 22 16 1 56 22 25 1 57 22 37 1 58 22 38 1 59 23 18 1 60 23 26 1 61 23 39 1 62 23 40 1 63 24 20 1 64 24 27 1 65 24 41 1 66 24 42 1 67 25 22 1 68 25 43 1 69 25 44 1 70 25 45 1 71 26 23 1 72 26 46 1 73 26 47 1 74 26 48 1 75 27 24 1 76 27 49 1 77 27 50 1 78 27 51 1 79 28 3 1 80 29 4 1 81 30 5 1 82 31 5 1 83 32 8 1 84 33 9 1 85 34 10 1 86 35 10 1 87 36 11 1 88 37 22 1 89 38 22 1 90 39 23 1 91 40 23 1 92 41 24 1 93 42 24 1 94 43 25 1 95 44 25 1 96 45 25 1 97 46 26 1 98 47 26 1 99 48 26 1 100 49 27 1 101 50 27 1 102 51 27 1 /BLABEL 4 4 1 3 2048 4 9 4096 8 11 2048 10 12 1 /2DCOORD 53 53 1 -1.9839 7.673 -3.5124 3.5614 1 0.6361 0.8905 2 1.6361 0.8905 3 0.1361 0.0245 4 0.1361 1.7565 5 2.6361 0.8905 6 1.6361 1.8905 7 1.6361 -0.1095 8 -0.8639 0.0245 9 -0.8639 1.7565 10 3.1361 0.0245 11 -1.3639 0.8905 12 4.1361 0.0245 13 4.1361 1.0245 14 4.1361 -0.9755 15 5.1361 0.0245 16 5.0021 1.5245 17 3.2701 1.5245 18 3.2701 -1.4755 19 5.0021 -1.4755 20 5.6361 -0.8415 21 5.6361 0.8905 22 5.0021 2.5245 23 3.2701 -2.4755 24 6.6361 -0.8415 25 5.8681 3.0245 26 2.4041 -2.9755 27 7.1361 -1.7075 28 0.4461 -0.5124 29 0.4461 2.2934 30 3.2187 1.1026 31 2.5284 1.5011 32 -1.1739 -0.5124 33 -1.1739 2.2934 34 2.5535 -0.1876 35 3.2438 -0.5861 36 -1.9839 0.8905 37 4.79 3.1071 38 4.3915 2.4168 39 3.4822 -3.0581 40 3.8807 -2.3678 41 7.2187 -0.6294 42 6.5284 -0.2309 43 6.1781 2.4876 44 6.405 3.3345 45 5.5581 3.5614 46 2.0941 -2.4386 47 1.8672 -3.2855 48 2.7141 -3.5124 49 6.5992 -2.0175 50 7.4461 -2.2444 51 7.673 -1.3975 /GRTEXT 2 2 bcg38009 D /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 yellow slategrey slategrey slategrey red red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey red red red 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 /END 0 0 /IDENT 1 1 RXCI91126957 /NAME 1 1 bcg27453 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:31:51 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:24:20 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:28 izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:27 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 50 /VALENCE 1 1 1 /ATOMS 50 50 4 6 0 1 3 2 6 0 4 7 5 8 4 8 9 6 8 4 10 10 7 6 0 11 13 1 6 0 14 17 8 6 0 18 21 9 8 4 22 23 10 8 4 24 24 11 6 0 25 28 12 6 0 29 32 13 6 0 33 36 14 6 0 37 39 15 6 0 40 42 16 6 0 43 45 3 6 0 46 49 17 6 0 50 52 18 6 0 53 55 19 6 0 56 58 20 6 0 59 61 21 6 0 62 65 22 8 4 66 66 23 6 0 67 70 24 6 0 71 74 25 1 0 75 75 26 1 0 76 76 27 1 0 77 77 28 1 0 78 78 29 1 0 79 79 30 1 0 80 80 31 1 0 81 81 32 1 0 82 82 33 1 0 83 83 34 1 0 84 84 35 1 0 85 85 36 1 0 86 86 37 1 0 87 87 38 1 0 88 88 39 1 0 89 89 40 1 0 90 90 41 1 0 91 91 42 1 0 92 92 43 1 0 93 93 44 1 0 94 94 45 1 0 95 95 46 1 0 96 96 47 1 0 97 97 48 1 0 98 98 49 1 0 99 99 50 1 0 100 100 /BONDS 100 100 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 25 1 8 3 1 1 9 3 7 1 10 4 1 2 11 5 2 1 12 5 8 1 13 5 9 2 14 6 2 1 15 6 13 1 16 6 16 1 17 6 26 1 18 7 3 1 19 7 10 1 20 7 27 1 21 7 28 1 22 8 5 1 23 8 11 1 24 9 5 2 25 10 7 1 26 10 29 1 27 10 30 1 28 10 31 1 29 11 8 1 30 11 12 1 31 11 32 1 32 11 33 1 33 12 11 1 34 12 34 1 35 12 35 1 36 12 36 1 37 13 6 1 38 13 14 2 39 13 15 1 40 14 13 2 41 14 17 1 42 14 37 1 43 15 13 1 44 15 18 2 45 15 38 1 46 16 6 1 47 16 19 1 48 16 39 1 49 16 40 1 50 17 14 1 51 17 20 2 52 17 41 1 53 18 15 2 54 18 20 1 55 18 42 1 56 19 16 1 57 19 21 1 58 19 22 2 59 20 17 2 60 20 18 1 61 20 43 1 62 21 19 1 63 21 23 1 64 21 24 1 65 21 44 1 66 22 19 2 67 23 21 1 68 23 45 1 69 23 46 1 70 23 47 1 71 24 21 1 72 24 48 1 73 24 49 1 74 24 50 1 75 25 2 1 76 26 6 1 77 27 7 1 78 28 7 1 79 29 10 1 80 30 10 1 81 31 10 1 82 32 11 1 83 33 11 1 84 34 12 1 85 35 12 1 86 36 12 1 87 37 14 1 88 38 15 1 89 39 16 1 90 40 16 1 91 41 17 1 92 42 18 1 93 43 20 1 94 44 21 1 95 45 23 1 96 46 23 1 97 47 23 1 98 48 24 1 99 49 24 1 100 50 24 1 /BLABEL 4 4 2 6 1 13 14 2048 15 18 4096 17 20 2048 /2DCOORD 52 52 1 1.4631 10.3309 -3.7869 3.87 1 4.598 0.25 2 5.464 -0.25 3 3.732 -0.25 4 4.598 1.25 5 5.464 -1.25 6 6.33 0.25 7 2.866 0.25 8 4.598 -1.75 9 6.33 -1.75 10 2 -0.25 11 4.598 -2.75 12 3.732 -3.25 13 6.33 1.25 14 5.464 1.75 15 7.196 1.75 16 7.196 -0.25 17 5.464 2.75 18 7.196 2.75 19 8.062 0.25 20 6.33 3.25 21 8.928 -0.25 22 8.062 1.25 23 8.928 -1.25 24 9.794 0.25 25 6.0009 -0.56 26 5.7931 0.56 27 3.2645 0.7249 28 2.4675 0.7249 29 1.69 0.2869 30 1.4631 -0.56 31 2.31 -0.7869 32 4.8101 -3.3326 33 5.2086 -2.6423 34 3.422 -2.7131 35 3.1951 -3.56 36 4.042 -3.7869 37 4.9271 1.44 38 7.7329 1.44 39 6.7975 -0.7249 40 7.5945 -0.7249 41 4.9271 3.06 42 7.7329 3.06 43 6.33 3.87 44 9.4649 -0.56 45 8.308 -1.25 46 8.928 -1.87 47 9.548 -1.25 48 10.104 -0.2869 49 10.3309 0.56 50 9.484 0.7869 /GRTEXT 2 2 bcg27453 E /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 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 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 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 /ATOPROP 0 4 A_COLOR X color data base format atom color description S /AXCOLOR 50 50 slategrey slategrey red red slategrey slategrey slategrey red red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey red 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 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91160474 /NAME 1 1 bcg61090 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:32:19 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:24:38 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:19:09 izar 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 74 /VALENCE 1 1 1 /ATOMS 74 74 4 6 0 1 4 5 6 0 5 7 6 6 0 8 11 7 6 0 12 15 8 6 0 16 19 9 6 0 20 23 10 7 2 24 25 11 6 0 26 29 12 6 0 30 33 13 6 0 34 37 14 6 0 38 41 2 6 0 42 45 15 6 0 46 48 1 6 0 49 52 16 8 4 53 54 17 8 4 55 55 18 6 0 56 59 19 6 0 60 63 20 6 0 64 67 21 6 0 68 71 3 6 0 72 75 22 6 0 76 78 23 6 0 79 81 24 6 0 82 84 25 8 4 85 86 26 8 4 87 87 27 8 4 88 89 28 8 4 90 90 29 6 0 91 93 30 6 0 94 96 31 6 0 97 100 32 6 0 101 104 33 6 0 105 107 34 6 0 108 110 35 6 0 111 113 36 1 0 114 114 37 1 0 115 115 38 1 0 116 116 39 1 0 117 117 40 1 0 118 118 41 1 0 119 119 42 1 0 120 120 43 1 0 121 121 44 1 0 122 122 45 1 0 123 123 46 1 0 124 124 47 1 0 125 125 48 1 0 126 126 49 1 0 127 127 50 1 0 128 128 51 1 0 129 129 52 1 0 130 130 53 1 0 131 131 54 1 0 132 132 55 1 0 133 133 56 1 0 134 134 57 1 0 135 135 58 1 0 136 136 59 1 0 137 137 60 1 0 138 138 61 1 0 139 139 62 1 0 140 140 63 1 0 141 141 64 1 0 142 142 65 1 0 143 143 66 1 0 144 144 67 1 0 145 145 68 1 0 146 146 69 1 0 147 147 70 1 0 148 148 71 1 0 149 149 72 1 0 150 150 73 1 0 151 151 74 1 0 152 152 /BONDS 152 152 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 1 1 6 2 6 1 7 2 7 2 8 3 1 1 9 3 8 1 10 3 9 1 11 3 10 1 12 4 1 1 13 4 11 1 14 4 36 1 15 4 37 1 16 5 1 1 17 5 38 1 18 5 39 1 19 5 40 1 20 6 2 1 21 6 8 1 22 6 41 1 23 6 42 1 24 7 2 2 25 7 12 1 26 8 3 1 27 8 6 1 28 8 11 1 29 8 43 1 30 9 3 1 31 9 44 1 32 9 45 1 33 9 46 1 34 10 3 1 35 10 47 1 36 10 48 1 37 10 49 1 38 11 4 1 39 11 8 1 40 11 50 1 41 11 51 1 42 12 7 1 43 12 13 1 44 12 14 1 45 12 52 1 46 13 12 1 47 13 15 1 48 13 16 2 49 14 12 1 50 14 21 1 51 14 24 1 52 14 53 1 53 15 13 1 54 15 17 1 55 16 13 2 56 17 15 1 57 17 18 1 58 17 19 1 59 17 20 1 60 18 17 1 61 18 54 1 62 18 55 1 63 18 56 1 64 19 17 1 65 19 57 1 66 19 58 1 67 19 59 1 68 20 17 1 69 20 60 1 70 20 61 1 71 20 62 1 72 21 14 1 73 21 22 1 74 21 23 1 75 21 63 1 76 22 21 1 77 22 25 1 78 22 26 2 79 23 21 1 80 23 27 1 81 23 28 2 82 24 14 1 83 24 29 1 84 24 30 2 85 25 22 1 86 25 31 1 87 26 22 2 88 27 23 1 89 27 32 1 90 28 23 2 91 29 24 1 92 29 33 2 93 29 64 1 94 30 24 2 95 30 34 1 96 30 65 1 97 31 25 1 98 31 66 1 99 31 67 1 100 31 68 1 101 32 27 1 102 32 69 1 103 32 70 1 104 32 71 1 105 33 29 2 106 33 35 1 107 33 72 1 108 34 30 1 109 34 35 2 110 34 73 1 111 35 33 1 112 35 34 2 113 35 74 1 114 36 4 1 115 37 4 1 116 38 5 1 117 39 5 1 118 40 5 1 119 41 6 1 120 42 6 1 121 43 8 1 122 44 9 1 123 45 9 1 124 46 9 1 125 47 10 1 126 48 10 1 127 49 10 1 128 50 11 1 129 51 11 1 130 52 12 1 131 53 14 1 132 54 18 1 133 55 18 1 134 56 18 1 135 57 19 1 136 58 19 1 137 59 19 1 138 60 20 1 139 61 20 1 140 62 20 1 141 63 21 1 142 64 29 1 143 65 30 1 144 66 31 1 145 67 31 1 146 68 31 1 147 69 32 1 148 70 32 1 149 71 32 1 150 72 33 1 151 73 34 1 152 74 35 1 /BLABEL 4 4 12 14 1 24 30 2048 29 33 4096 34 35 2048 /2DCOORD 76 76 1.1601 1.4011 10.7953 -5.3388 5.3566 1 8.113 1.797 2 6.381 0.797 3 7.636 3.745 4 9.945 1.038 5 7.855 0.831 6 5.881 1.663 7 6.123 -0.169 8 8.372 2.763 9 6.722 4.152 10 7.74 4.74 11 10.204 2.004 12 5.157 -0.428 13 4.449 0.279 14 4.898 -1.394 15 4.708 1.245 16 3.484 0.02 17 4.001 1.952 18 3.294 1.245 19 4.708 2.659 20 3.294 2.659 21 5.605 -2.101 22 6.571 -1.842 23 5.346 -3.067 24 3.932 -1.653 25 7.278 -2.549 26 6.83 -0.876 27 6.053 -3.774 28 4.38 -3.326 29 3.225 -0.946 30 3.673 -2.619 31 8.244 -2.29 32 5.794 -4.74 33 2.259 -1.204 34 2.707 -2.877 35 2 -2.17 36 9.7329 0.4554 37 10.5363 0.8515 38 7.256 0.991 39 7.695 0.232 40 8.454 0.671 41 5.6103 2.2208 42 5.3333 1.3725 43 8.7522 3.2527 44 6.9742 4.7184 45 6.1556 4.4042 46 6.4698 3.5856 47 8.3566 4.6755 48 7.8045 5.3566 49 7.1234 4.8045 50 10.7953 1.8175 51 10.4161 2.5866 52 5.3172 0.1709 53 4.4596 -0.9556 54 2.8556 1.6834 55 2.8556 0.8066 56 3.7324 0.8066 57 5.1464 2.2206 58 5.1464 3.0974 59 4.2696 3.0974 60 3.7324 3.0974 61 2.8556 3.0974 62 2.8556 2.2206 63 6.0434 -2.5394 64 3.3857 -0.3472 65 4.1112 -3.0576 66 8.4046 -2.8888 67 8.8428 -2.1294 68 8.0834 -1.6912 69 5.1952 -4.5794 70 5.6334 -5.3388 71 6.3928 -4.9006 72 1.8208 -0.7654 73 2.5463 -3.4758 74 1.4011 -2.3304 /GRTEXT 2 2 bcg61090 F /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /ATOPROP 0 4 A_RADICAL Flag for radical center I /ARADICAL 74 74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 74 74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 74 74 slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue slategrey slategrey slategrey slategrey slategrey slategrey slategrey red red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey red red red red 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 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91173801 /NAME 1 1 bcg74258 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:32:45 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:25:51 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:19:03 izar 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 68 /VALENCE 1 1 1 /ATOMS 68 68 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 10 6 0 19 21 11 6 0 22 24 12 6 0 25 27 3 6 0 28 31 13 8 4 32 32 1 6 0 33 36 14 6 0 37 39 2 6 0 40 43 15 6 0 44 46 16 6 0 47 49 17 6 0 50 52 18 6 0 53 55 19 6 0 56 58 20 6 0 59 62 21 6 0 63 66 22 6 0 67 70 23 6 0 71 73 24 6 0 74 76 25 6 0 77 80 26 6 0 81 84 27 6 0 85 88 28 6 0 89 92 29 8 4 93 93 30 8 4 94 95 31 8 4 96 96 32 6 0 97 100 33 6 0 101 104 34 6 0 105 108 36 1 0 109 109 37 1 0 110 110 38 1 0 111 111 39 1 0 112 112 40 1 0 113 113 41 1 0 114 114 42 1 0 115 115 44 1 0 116 116 45 1 0 117 117 46 1 0 118 118 47 1 0 119 119 48 1 0 120 120 49 1 0 121 121 50 1 0 122 122 51 1 0 123 123 52 1 0 124 124 53 1 0 125 125 54 1 0 126 126 56 1 0 127 127 57 1 0 128 128 58 1 0 129 129 59 1 0 130 130 60 1 0 131 131 61 1 0 132 132 62 1 0 133 133 63 1 0 134 134 64 1 0 135 135 65 1 0 136 136 66 1 0 137 137 67 1 0 138 138 68 1 0 139 139 69 1 0 140 140 70 1 0 141 141 71 1 0 142 142 /BONDS 142 142 1 1 2 1 2 1 3 1 3 1 4 2 4 2 1 1 5 2 5 2 6 2 35 1 7 3 1 1 8 3 6 2 9 3 36 1 10 4 1 2 11 4 7 1 12 4 37 1 13 5 2 2 14 5 8 1 15 5 38 1 16 6 3 2 17 6 9 1 18 6 39 1 19 7 4 1 20 7 9 2 21 7 40 1 22 8 5 1 23 8 10 1 24 8 11 2 25 9 6 1 26 9 7 2 27 9 41 1 28 10 8 1 29 10 12 1 30 10 66 1 31 10 67 1 32 11 8 2 33 12 10 1 34 12 13 1 35 12 14 1 36 12 42 1 37 13 12 1 38 13 15 1 39 13 16 2 40 14 12 1 41 14 20 1 42 14 23 1 43 14 24 1 44 15 13 1 45 15 17 2 46 15 43 1 47 16 13 2 48 16 18 1 49 16 44 1 50 17 15 2 51 17 19 1 52 17 45 1 53 18 16 1 54 18 19 2 55 18 46 1 56 19 17 1 57 19 18 2 58 19 47 1 59 20 14 1 60 20 21 1 61 20 22 1 62 20 48 1 63 21 20 1 64 21 25 1 65 21 26 1 66 21 27 1 67 22 20 1 68 22 28 1 69 22 49 1 70 22 50 1 71 23 14 1 72 23 25 1 73 23 29 2 74 24 14 1 75 24 30 1 76 24 31 2 77 25 21 1 78 25 23 1 79 25 28 1 80 25 32 1 81 26 21 1 82 26 51 1 83 26 52 1 84 26 68 1 85 27 21 1 86 27 53 1 87 27 54 1 88 27 55 1 89 28 22 1 90 28 25 1 91 28 56 1 92 28 57 1 93 29 23 2 94 30 24 1 95 30 33 1 96 31 24 2 97 32 25 1 98 32 58 1 99 32 59 1 100 32 60 1 101 33 30 1 102 33 34 1 103 33 61 1 104 33 62 1 105 34 33 1 106 34 63 1 107 34 64 1 108 34 65 1 109 35 2 1 110 36 3 1 111 37 4 1 112 38 5 1 113 39 6 1 114 40 7 1 115 41 9 1 116 42 12 1 117 43 15 1 118 44 16 1 119 45 17 1 120 46 18 1 121 47 19 1 122 48 20 1 123 49 22 1 124 50 22 1 125 51 26 1 126 52 26 1 127 53 27 1 128 54 27 1 129 55 27 1 130 56 28 1 131 57 28 1 132 58 32 1 133 59 32 1 134 60 32 1 135 61 33 1 136 62 33 1 137 63 34 1 138 64 34 1 139 65 34 1 140 66 10 1 141 67 10 1 142 68 26 1 /STEREO 3 3 0 1 2 5 1 /BLABEL 8 8 1 4 2048 3 6 4096 7 9 2048 12 14 1 13 16 4096 15 17 2048 18 19 4096 10 66 3 /2DCOORD 70 70 1.1601 0.0534 9.8082 -5.0523 3.1214 1 2.259 0.7455 2 2.7451 -0.1287 3 2.772 1.604 4 1.2586 0.7607 5 3.7455 -0.1439 6 2.2855 2.4773 7 0.7726 1.6349 8 4.2316 -1.018 9 1.2864 2.4929 10 5.2306 -1.0337 11 3.7177 -1.8761 12 5.7171 -1.9069 13 5.0642 -2.6639 14 6.7054 -1.7512 15 5.3928 -3.6087 16 4.0822 -2.4768 17 4.7398 -4.3657 18 3.4279 -3.2341 19 3.7569 -4.1781 20 6.9983 0.9561 21 5.7785 0.8093 22 8.5716 2.1631 23 7.7054 -1.7512 24 6.8924 -2.7333 25 7.7054 0.2488 26 4.9695 0.2221 27 4.9701 1.3973 28 9.2778 1.4563 29 8.4125 -2.4585 30 7.8369 -3.0615 31 6.1355 -3.3863 32 8.4124 -0.4585 33 8.0247 -4.044 34 8.9687 -4.3731 35 2.3758 -0.7459 36 3.4912 1.5931 37 0.8892 0.1435 38 4.1148 0.4733 39 2.6547 3.0946 40 0.0534 1.6465 41 0.9366 3.1214 42 6.0668 -2.5354 43 6.0993 -3.7435 44 3.8457 -1.7975 45 4.9764 -5.0449 46 2.7214 -3.0992 47 3.287 -4.7226 48 6.7268 1.6221 49 9.102 2.6489 50 8.1094 2.7142 51 4.547 0.8042 52 4.3874 -0.2004 53 5.3932 1.979 54 4.3884 1.8204 55 4.547 0.8156 56 9.7402 0.9054 57 9.8082 1.9421 58 7.9037 -0.967 59 8.9209 -0.9672 60 8.9211 0.05 61 7.3055 -4.0541 62 7.9096 -4.754 63 8.7319 -5.0523 64 9.6479 -4.6099 65 9.2055 -3.6939 66 5.8259 -0.038 67 4.8614 -1.651 68 5.392 -0.36 /GRTEXT 2 2 bcg74258 G /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 458.596191 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 68 68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 68 68 slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey red slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey slategrey red red red 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 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91122646 /NAME 1 1 bcg23006 /HISTORY 8 8 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:33:06 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:26:29 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:27 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 27 /VALENCE 1 1 1 /ATOMS 27 27 4 6 0 1 3 2 6 0 4 7 5 6 0 8 11 6 8 4 12 12 7 6 0 13 15 1 6 0 16 19 8 6 0 20 23 9 8 4 24 24 10 6 0 25 27 3 6 0 28 31 11 8 4 32 33 12 8 4 34 34 13 6 0 35 38 14 1 0 39 39 15 1 0 40 40 16 1 0 41 41 17 1 0 42 42 18 1 0 43 43 19 1 0 44 44 20 1 0 45 45 21 1 0 46 46 22 1 0 47 47 23 1 0 48 48 24 1 0 49 49 25 1 0 50 50 26 1 0 51 51 27 1 0 52 52 /BONDS 52 52 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 15 1 8 3 1 1 9 3 16 1 10 3 17 1 11 3 18 1 12 4 1 2 13 5 2 1 14 5 7 1 15 5 8 2 16 6 2 1 17 6 10 1 18 6 19 1 19 6 20 1 20 7 5 1 21 7 21 1 22 7 22 1 23 7 23 1 24 8 5 2 25 9 10 1 26 9 11 1 27 9 12 2 28 10 6 1 29 10 9 1 30 10 14 1 31 10 24 1 32 11 9 1 33 11 13 1 34 12 9 2 35 13 11 1 36 13 25 1 37 13 26 1 38 13 27 1 39 14 10 1 40 15 2 1 41 16 3 1 42 17 3 1 43 18 3 1 44 19 6 1 45 20 6 1 46 21 7 1 47 22 7 1 48 23 7 1 49 24 10 1 50 25 13 1 51 26 13 1 52 27 13 1 /BLABEL 2 2 2 6 1 10 14 3 /2DCOORD 29 29 1 -0.9907 6.1453 -1.2597 2.2772 1 4.7424 -0.2597 2 3.8763 0.2403 3 5.6084 0.2403 4 4.7423 -1.2596 5 3.8763 1.2403 6 3.0103 -0.2597 7 4.7424 1.7403 8 3.0103 1.7403 9 1.2783 -0.2597 10 2.1443 0.2403 11 0.4123 0.2403 12 1.2783 -1.2597 13 -0.4538 -0.2597 14 2.1443 1.2403 15 3.8763 -0.3797 16 5.9184 -0.2966 17 6.1453 0.5503 18 5.2984 0.7772 19 2.6118 -0.7346 20 3.4088 -0.7346 21 5.0524 1.2034 22 5.2793 2.0503 23 4.4324 2.2772 24 2.6812 0.5503 25 -0.7638 0.2772 26 -0.9907 -0.5697 27 -0.1438 -0.7966 /GRTEXT 2 2 bcg23006 H /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 186.207198 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 27 27 0 0 0 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 27 27 slategrey slategrey slategrey red slategrey slategrey slategrey red slategrey slategrey red red slategrey PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91160471 /NAME 1 1 bcg61087 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:33:23 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:27:08 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:47 izar 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 70 /VALENCE 1 1 1 /ATOMS 70 70 4 6 0 1 4 5 6 0 5 7 6 6 0 8 11 7 6 0 12 15 8 6 0 16 19 9 6 0 20 23 10 7 2 24 25 11 6 0 26 29 12 6 0 30 33 13 6 0 34 37 14 6 0 38 41 2 6 0 42 45 15 6 0 46 48 1 6 0 49 52 16 8 4 53 54 17 8 4 55 55 18 6 0 56 59 19 6 0 60 63 20 6 0 64 67 21 6 0 68 71 22 6 0 72 75 23 8 4 76 77 24 6 0 78 81 25 6 0 82 85 26 6 0 86 89 27 6 0 90 92 3 6 0 93 96 28 8 4 97 97 29 6 0 98 101 30 1 0 102 102 31 1 0 103 103 32 1 0 104 104 33 1 0 105 105 34 1 0 106 106 35 1 0 107 107 36 1 0 108 108 37 1 0 109 109 38 1 0 110 110 39 1 0 111 111 40 1 0 112 112 41 1 0 113 113 42 1 0 114 114 43 1 0 115 115 44 1 0 116 116 45 1 0 117 117 46 1 0 118 118 47 1 0 119 119 48 1 0 120 120 49 1 0 121 121 50 1 0 122 122 51 1 0 123 123 52 1 0 124 124 53 1 0 125 125 54 1 0 126 126 55 1 0 127 127 56 1 0 128 128 57 1 0 129 129 58 1 0 130 130 59 1 0 131 131 60 1 0 132 132 61 1 0 133 133 62 1 0 134 134 63 1 0 135 135 64 1 0 136 136 65 1 0 137 137 66 1 0 138 138 67 1 0 139 139 68 1 0 140 140 69 1 0 141 141 70 1 0 142 142 /BONDS 142 142 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 1 1 6 2 6 1 7 2 7 2 8 3 1 1 9 3 8 1 10 3 9 1 11 3 10 1 12 4 1 1 13 4 11 1 14 4 31 1 15 4 32 1 16 5 1 1 17 5 33 1 18 5 34 1 19 5 35 1 20 6 2 1 21 6 8 1 22 6 36 1 23 6 37 1 24 7 2 2 25 7 12 1 26 8 3 1 27 8 6 1 28 8 11 1 29 8 38 1 30 9 3 1 31 9 39 1 32 9 40 1 33 9 41 1 34 10 3 1 35 10 42 1 36 10 43 1 37 10 44 1 38 11 4 1 39 11 8 1 40 11 45 1 41 11 46 1 42 12 7 1 43 12 13 1 44 12 14 1 45 12 47 1 46 13 12 1 47 13 15 1 48 13 16 2 49 14 12 1 50 14 27 1 51 14 48 1 52 14 49 1 53 15 13 1 54 15 17 1 55 16 13 2 56 17 15 1 57 17 18 1 58 17 19 1 59 17 20 1 60 18 17 1 61 18 50 1 62 18 51 1 63 18 52 1 64 19 17 1 65 19 53 1 66 19 54 1 67 19 55 1 68 20 17 1 69 20 56 1 70 20 57 1 71 20 58 1 72 21 22 1 73 21 23 1 74 21 24 1 75 21 25 1 76 22 21 1 77 22 26 1 78 23 21 1 79 23 59 1 80 23 60 1 81 23 61 1 82 24 21 1 83 24 62 1 84 24 63 1 85 24 64 1 86 25 21 1 87 25 65 1 88 25 66 1 89 25 67 1 90 26 22 1 91 26 27 1 92 26 28 2 93 27 14 1 94 27 26 1 95 27 29 1 96 27 30 1 97 28 26 2 98 29 27 1 99 29 68 1 100 29 69 1 101 29 70 1 102 30 27 1 103 31 4 1 104 32 4 1 105 33 5 1 106 34 5 1 107 35 5 1 108 36 6 1 109 37 6 1 110 38 8 1 111 39 9 1 112 40 9 1 113 41 9 1 114 42 10 1 115 43 10 1 116 44 10 1 117 45 11 1 118 46 11 1 119 47 12 1 120 48 14 1 121 49 14 1 122 50 18 1 123 51 18 1 124 52 18 1 125 53 19 1 126 54 19 1 127 55 19 1 128 56 20 1 129 57 20 1 130 58 20 1 131 59 23 1 132 60 23 1 133 61 23 1 134 62 24 1 135 63 24 1 136 64 24 1 137 65 25 1 138 66 25 1 139 67 25 1 140 68 29 1 141 69 29 1 142 70 29 1 /BLABEL 2 2 12 14 1 27 30 3 /2DCOORD 72 72 1.1974 1.1913 12.0184 -5.2702 5.3655 1 9.3106 1.886 2 7.8964 0.4718 3 8.3444 3.6449 4 11.2766 1.6271 5 9.3104 0.8859 6 7.1893 1.1789 7 7.8962 -0.5283 8 9.3107 2.8862 9 7.3574 3.8008 10 8.1886 4.6322 11 11.2767 2.6272 12 7.0302 -1.0285 13 7.03 -2.0286 14 6.1643 -0.5286 15 6.1647 -2.5276 16 7.8969 -2.5283 17 6.1645 -3.5277 18 7.1646 -3.5278 19 5.1644 -3.5275 20 6.1644 -4.5278 21 2.7001 -0.5281 22 3.566 -1.028 23 3.2001 0.3378 24 2.2002 -1.394 25 1.8342 -0.0282 26 4.4321 -0.5279 27 5.298 -1.0278 28 4.4322 0.4723 29 5.2978 -2.0279 30 5.2985 0.1696 31 11.2119 0.8875 32 12.0183 1.5947 33 8.568 0.886 34 9.3103 0.1435 35 10.0528 0.8858 36 6.7034 1.7402 37 6.6458 0.6731 38 9.5986 3.5705 39 7.4732 4.5341 40 6.6241 3.9166 41 7.2416 3.0675 42 8.9219 4.7479 43 8.0729 5.3655 44 7.4553 4.5165 45 12.0184 2.5947 46 11.3415 3.3668 47 7.6731 -1.3997 48 6.6416 0.04 49 5.6874 0.0404 50 7.1645 -4.2702 51 7.907 -3.5279 52 7.1647 -2.7854 53 5.1645 -2.7851 54 4.422 -3.5274 55 5.1643 -4.2699 56 5.422 -4.5277 57 6.1643 -5.2702 58 6.9068 -4.5279 59 3.843 -0.0334 60 3.5713 0.9807 61 2.5572 0.709 62 1.5573 -1.0228 63 1.829 -2.0369 64 2.8431 -1.7652 65 2.2054 0.6147 66 1.1913 0.343 67 1.463 -0.6711 68 4.5554 -2.0278 69 5.2977 -2.7703 70 6.0402 -2.028 /GRTEXT 2 2 bcg61087 I /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 407.592192 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 70 70 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 70 70 slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue slategrey slategrey slategrey slategrey slategrey slategrey slategrey red red slategrey slategrey slategrey slategrey slategrey red slategrey slategrey slategrey slategrey slategrey red 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 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 PaleTurquoise1 /END 0 0 /IDENT 1 1 RXCI91117362 /NAME 1 1 bcg17698 /HISTORY 9 9 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:33:48 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:28:00 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:18:40 izar tkserver 2.00 000 02/29/1996 ralf 03/06/1996 20:50:27 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 50 /VALENCE 1 1 1 /ATOMS 50 50 4 6 0 1 3 5 6 0 4 6 3 6 0 7 10 6 8 4 11 12 7 6 0 13 15 8 7 0 16 18 1 6 0 19 22 9 7 2 23 24 10 6 0 25 28 11 8 4 29 29 12 8 6 30 30 13 6 0 31 33 2 6 0 34 37 14 6 0 38 40 15 6 0 41 43 16 6 0 44 46 17 17 6 47 47 18 6 0 48 50 19 6 0 51 53 20 17 6 54 54 21 6 0 55 57 22 8 4 58 59 23 8 4 60 60 24 6 0 61 63 25 6 0 64 67 26 8 4 68 69 27 8 4 70 70 28 6 0 71 74 29 6 0 75 78 30 6 0 79 82 31 1 0 83 83 32 1 0 84 84 33 1 0 85 85 34 1 0 86 86 35 1 0 87 87 36 1 0 88 88 37 1 0 89 89 38 1 0 90 90 39 1 0 91 91 40 1 0 92 92 41 1 0 93 93 42 1 0 94 94 43 1 0 95 95 44 1 0 96 96 45 1 0 97 97 46 1 0 98 98 47 1 0 99 99 48 1 0 100 100 49 1 0 101 101 50 1 0 102 102 /BONDS 102 102 1 1 2 2 2 1 3 1 3 1 4 1 4 2 1 2 5 2 5 1 6 2 6 1 7 3 1 1 8 3 7 1 9 3 31 1 10 3 32 1 11 4 1 1 12 4 8 1 13 5 2 1 14 5 8 2 15 5 9 1 16 6 2 1 17 6 10 2 18 6 11 1 19 7 3 1 20 7 12 1 21 7 13 1 22 7 33 1 23 8 4 1 24 8 5 2 25 9 5 1 26 9 34 1 27 9 35 1 28 9 36 1 29 10 6 2 30 11 6 1 31 12 7 1 32 12 14 1 33 12 15 2 34 13 7 1 35 13 21 1 36 13 24 1 37 13 37 1 38 14 12 1 39 14 16 2 40 14 17 1 41 15 12 2 42 15 18 1 43 15 38 1 44 16 14 2 45 16 19 1 46 16 39 1 47 17 14 1 48 18 15 1 49 18 19 2 50 18 40 1 51 19 16 1 52 19 18 2 53 19 20 1 54 20 19 1 55 21 13 1 56 21 22 1 57 21 23 2 58 22 21 1 59 22 25 1 60 23 21 2 61 24 13 1 62 24 26 1 63 24 27 2 64 25 22 1 65 25 28 1 66 25 41 1 67 25 42 1 68 26 24 1 69 26 29 1 70 27 24 2 71 28 25 1 72 28 43 1 73 28 44 1 74 28 45 1 75 29 26 1 76 29 30 1 77 29 46 1 78 29 47 1 79 30 29 1 80 30 48 1 81 30 49 1 82 30 50 1 83 31 3 1 84 32 3 1 85 33 7 1 86 34 9 1 87 35 9 1 88 36 9 1 89 37 13 1 90 38 15 1 91 39 16 1 92 40 18 1 93 41 25 1 94 42 25 1 95 43 28 1 96 44 28 1 97 45 28 1 98 46 29 1 99 47 29 1 100 48 30 1 101 49 30 1 102 50 30 1 /BLABEL 7 7 1 2 2048 5 8 2048 7 13 1 12 15 4096 14 16 2048 18 19 4096 3 31 3 /2DCOORD 52 52 1 1.4418 11.1219 -4.2869 3.75 1 4.503 -0.714 2 3.782 -1.406 3 5.488 -0.891 4 4.068 0.186 5 2.9 -0.934 6 3.917 -2.397 7 6.255 -0.25 8 3.077 0.05 9 2 -1.369 10 4.843 -2.775 11 3.127 -3.01 12 6.255 0.75 13 7.121 -0.75 14 5.389 1.25 15 7.121 1.25 16 5.389 2.25 17 4.523 0.75 18 7.121 2.25 19 6.255 2.75 20 6.255 3.75 21 7.121 -1.75 22 7.987 -2.25 23 6.255 -2.25 24 7.987 -0.25 25 7.987 -3.25 26 8.853 -0.75 27 7.987 0.75 28 8.853 -3.75 29 9.719 -0.25 30 10.585 -0.75 31 5.488 -1.891 32 5.3291 -0.2917 33 5.6933 0.0126 34 1.7302 -0.8108 35 1.4418 -1.6388 36 2.2698 -1.9272 37 6.5841 -1.06 38 7.6579 0.94 39 4.8521 2.56 40 7.6579 2.56 41 7.3764 -3.1423 42 7.7749 -3.8326 43 8.543 -4.2869 44 9.3899 -4.06 45 9.163 -3.2131 46 10.1175 0.2249 47 9.3205 0.2249 48 10.275 -1.2869 49 11.1219 -1.06 50 10.895 -0.2131 /GRTEXT 2 2 bcg17698 J /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 459.282192 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 50 50 0 0 0 0 0 1 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 50 50 slategrey slategrey slategrey red slategrey deepskyblue slategrey deepskyblue slategrey red red slategrey slategrey slategrey slategrey slategrey green slategrey slategrey green slategrey red red slategrey slategrey red red 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 RXCI91136179 /NAME 1 1 bcg36654 /HISTORY 8 8 tkserver 2.14 000 02/12/1996 ralf 3/06/1996 21:34:05 sun4m-kochab tkserver 2.14 000 02/12/1996 ralf 03/06/1996 21:28:35 sun4m-kochab tkserver 2.00 000 02/29/1996 ralf 03/06/1996 21:21:39 sun4m-izar 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 49 /VALENCE 1 1 1 /ATOMS 49 49 4 6 0 1 4 1 6 0 5 8 5 6 0 9 12 6 8 4 13 14 7 8 4 15 16 3 6 0 17 20 2 6 0 21 24 8 6 0 25 28 9 6 0 29 32 10 6 0 33 36 11 6 0 37 40 12 7 0 41 43 13 8 4 44 44 14 8 6 45 45 15 6 0 46 48 16 16 4 49 50 17 6 0 51 53 18 6 0 54 56 19 6 0 57 59 20 6 0 60 62 21 6 0 63 65 22 6 0 66 68 23 8 4 69 70 24 8 4 71 71 25 6 0 72 75 26 6 0 76 79 27 1 0 80 80 28 1 0 81 81 29 1 0 82 82 30 1 0 83 83 31 1 0 84 84 32 1 0 85 85 33 1 0 86 86 34 1 0 87 87 35 1 0 88 88 36 1 0 89 89 37 1 0 90 90 38 1 0 91 91 39 1 0 92 92 40 1 0 93 93 41 1 0 94 94 42 1 0 95 95 43 1 0 96 96 44 1 0 97 97 45 1 0 98 98 46 1 0 99 99 47 1 0 100 100 48 1 0 101 101 49 1 0 102 102 /BONDS 102 102 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 1 1 6 2 6 1 7 2 7 1 8 2 28 1 9 3 1 1 10 3 8 1 11 3 29 1 12 3 30 1 13 4 1 1 14 4 9 1 15 5 1 1 16 5 10 1 17 6 2 1 18 6 11 1 19 6 12 1 20 6 27 1 21 7 2 1 22 7 16 1 23 7 21 1 24 7 31 1 25 8 3 1 26 8 11 1 27 8 32 1 28 8 33 1 29 9 4 1 30 9 10 1 31 9 34 1 32 9 35 1 33 10 5 1 34 10 9 1 35 10 36 1 36 10 37 1 37 11 6 1 38 11 8 1 39 11 38 1 40 11 39 1 41 12 6 1 42 12 13 2 43 12 14 1 44 13 12 2 45 14 12 1 46 15 16 1 47 15 17 2 48 15 18 1 49 16 7 1 50 16 15 1 51 17 15 2 52 17 19 1 53 17 40 1 54 18 15 1 55 18 20 2 56 18 41 1 57 19 17 1 58 19 22 2 59 19 42 1 60 20 18 2 61 20 22 1 62 20 43 1 63 21 7 1 64 21 23 1 65 21 24 2 66 22 19 2 67 22 20 1 68 22 44 1 69 23 21 1 70 23 25 1 71 24 21 2 72 25 23 1 73 25 26 1 74 25 45 1 75 25 46 1 76 26 25 1 77 26 47 1 78 26 48 1 79 26 49 1 80 27 6 1 81 28 2 1 82 29 3 1 83 30 3 1 84 31 7 1 85 32 8 1 86 33 8 1 87 34 9 1 88 35 9 1 89 36 10 1 90 37 10 1 91 38 11 1 92 39 11 1 93 40 17 1 94 41 18 1 95 42 19 1 96 43 20 1 97 44 22 1 98 45 25 1 99 46 25 1 100 47 26 1 101 48 26 1 102 49 26 1 /BLABEL 5 5 2 7 1 15 17 2048 18 20 4096 19 22 2048 6 27 3 /2DCOORD 51 51 1.0001 8.2226 15.5986 -25.2428 -19.0025 1 9.7003 -22.2428 2 10.5663 -22.7428 3 8.8333 -22.7428 4 10.5093 -21.6548 5 8.8903 -21.6548 6 10.5663 -23.7428 7 11.4323 -22.2428 8 8.8333 -23.7428 9 10.1993 -20.7038 10 9.1993 -20.7038 11 9.7003 -24.2428 12 11.4323 -24.2428 13 12.2983 -23.7428 14 11.4323 -25.2428 15 13.1383 -22.5408 16 12.1993 -22.8838 17 13.3103 -21.5548 18 13.9053 -23.1818 19 14.2493 -21.2118 20 14.8443 -22.8378 21 11.6033 -21.2578 22 15.0163 -21.8528 23 12.5433 -20.9138 24 10.8363 -20.6158 25 12.7143 -19.9288 26 13.6543 -19.5848 27 9.7002 -23.2427 28 11.1033 -23.0528 29 8.6214 -22.1601 30 8.2226 -22.8504 31 10.9239 -21.8878 32 8.2226 -23.6352 33 8.6214 -24.3255 34 10.8057 -20.5745 35 10.1343 -20.0872 36 9.2641 -20.0871 37 8.5928 -20.5749 38 9.3019 -24.7179 39 10.0989 -24.7177 40 12.8347 -21.1569 41 13.7989 -23.7927 42 14.356 -20.601 43 15.32 -23.2355 44 15.5986 -21.6397 45 12.6054 -19.3184 46 12.0942 -19.9303 47 13.8674 -20.1671 48 14.2366 -19.3717 49 13.4412 -19.0025 /GRTEXT 2 2 bcg36654 K /ENSPROP 0 4 E_WEIGHT gr/mol Molecular weight of ensemble F /EWEIGHT 1 1 381.442796 /ATOPROP 0 4 A_NOM_CHARGE [E] Nominal atom charge I /ACHARGE 49 49 0 0 0 0 0 0 0 0 0 0 0 1 0 -1 0 0 0 0 0 0 0 0 0 0 0 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 49 49 slategrey slategrey slategrey red red slategrey slategrey slategrey slategrey slategrey slategrey deepskyblue red red slategrey yellow slategrey slategrey slategrey slategrey slategrey slategrey red red 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 /END 0 0