/IDENT 1 1 RXCI91117362 /NAME 1 1 bcg17698 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 6 6 1 2 2048 5 8 2048 7 13 9728 12 15 4096 14 16 2048 18 19 4096 /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 5.2408 -1.4596 32 5.9844 -1.2624 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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91122645 /NAME 1 1 bcg23005 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 /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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91122646 /NAME 1 1 bcg23006 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 14 1 8 3 1 1 9 3 15 1 10 3 16 1 11 3 17 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 18 1 19 6 19 1 20 7 5 1 21 7 20 1 22 7 21 1 23 7 22 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 23 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 2 1 40 15 3 1 41 16 3 1 42 17 3 1 43 18 6 1 44 19 6 1 45 20 7 1 46 21 7 1 47 22 7 1 48 23 10 1 49 24 10 1 50 25 13 1 51 26 13 1 52 27 13 1 /BLABEL 1 1 2 6 9728 /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 3.8763 -0.3797 15 5.9184 -0.2966 16 6.1453 0.5503 17 5.2984 0.7773 18 2.6118 -0.7347 19 3.4089 -0.7346 20 5.0524 1.2033 21 5.2793 2.0503 22 4.4324 2.2772 23 2.5428 0.7153 24 1.7457 0.7152 25 -0.7638 0.2772 26 -0.9907 -0.5697 27 -0.1438 -0.7967 /GRTEXT 2 2 bcg23006 H /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91124495 /NAME 1 1 bcg24900 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 /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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91126957 /NAME 1 1 bcg27453 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91136179 /NAME 1 1 bcg36654 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 27 1 9 3 1 1 10 3 8 1 11 3 28 1 12 3 29 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 30 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 2 1 81 28 3 1 82 29 3 1 83 30 6 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 4 4 2 7 9728 15 17 2048 18 20 4096 19 22 2048 /2DCOORD 51 51 1.0001 8.2227 15.5985 -25.2428 -19.0026 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 11.1032 -23.0528 28 8.6214 -22.1601 29 8.2227 -22.8504 30 11.1032 -23.4328 31 10.924 -21.8879 32 8.2227 -23.6352 33 8.6214 -24.3255 34 10.8057 -20.5745 35 10.1343 -20.0872 36 9.2641 -20.0872 37 8.5928 -20.5749 38 9.3019 -24.7179 39 10.0989 -24.7177 40 12.8348 -21.157 41 13.7989 -23.7926 42 14.356 -20.6011 43 15.32 -23.2354 44 15.5985 -21.6397 45 12.6054 -19.3184 46 12.0943 -19.9303 47 13.8674 -20.167 48 14.2365 -19.3717 49 13.4412 -19.0026 /GRTEXT 2 2 bcg36654 K /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91137126 /NAME 1 1 bcg37635 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91137127 /NAME 1 1 bcg37636 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91137521 /NAME 1 1 bcg38009 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 /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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91143164 /NAME 1 1 bcg43686 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 /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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91143165 /NAME 1 1 bcg43687 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 /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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91143166 /NAME 1 1 bcg43688 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 /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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91151134 /NAME 1 1 bcg51602 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 46 /VALENCE 1 1 1 /ATOMS 46 46 4 6 0 1 3 5 6 0 4 6 6 6 0 7 9 7 6 0 10 12 3 6 0 13 16 8 8 4 17 17 9 6 0 18 20 10 6 0 21 23 1 6 0 24 27 11 6 0 28 30 12 6 0 31 33 2 6 0 34 37 13 6 0 38 40 14 6 0 41 43 15 6 0 44 46 16 6 0 47 49 17 6 0 50 52 18 6 0 53 56 19 6 0 57 59 20 8 4 60 61 21 8 4 62 62 22 6 0 63 64 23 6 0 65 68 24 7 2 69 69 25 6 0 70 73 26 1 0 74 74 27 1 0 75 75 28 1 0 76 76 29 1 0 77 77 30 1 0 78 78 31 1 0 79 79 32 1 0 80 80 33 1 0 81 81 34 1 0 82 82 35 1 0 83 83 36 1 0 84 84 37 1 0 85 85 38 1 0 86 86 39 1 0 87 87 40 1 0 88 88 41 1 0 89 89 42 1 0 90 90 43 1 0 91 91 44 1 0 92 92 45 1 0 93 93 46 1 0 94 94 /BONDS 94 94 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 3 1 2 8 3 7 1 9 3 26 1 10 4 1 1 11 4 8 2 12 4 27 1 13 5 2 1 14 5 9 1 15 5 28 1 16 5 29 1 17 6 2 2 18 7 3 1 19 7 10 2 20 7 30 1 21 8 4 2 22 8 10 1 23 8 31 1 24 9 5 1 25 9 11 1 26 9 12 1 27 9 32 1 28 10 7 2 29 10 8 1 30 10 33 1 31 11 9 1 32 11 13 2 33 11 14 1 34 12 9 1 35 12 19 1 36 12 22 1 37 12 34 1 38 13 11 2 39 13 15 1 40 13 35 1 41 14 11 1 42 14 16 2 43 14 36 1 44 15 13 1 45 15 17 2 46 15 37 1 47 16 14 2 48 16 17 1 49 16 38 1 50 17 15 2 51 17 16 1 52 17 18 1 53 18 17 1 54 18 39 1 55 18 40 1 56 18 41 1 57 19 12 1 58 19 20 1 59 19 21 2 60 20 19 1 61 20 23 1 62 21 19 2 63 22 12 1 64 22 24 3 65 23 20 1 66 23 25 1 67 23 42 1 68 23 43 1 69 24 22 3 70 25 23 1 71 25 44 1 72 25 45 1 73 25 46 1 74 26 3 1 75 27 4 1 76 28 5 1 77 29 5 1 78 30 7 1 79 31 8 1 80 32 9 1 81 33 10 1 82 34 12 1 83 35 13 1 84 36 14 1 85 37 15 1 86 38 16 1 87 39 18 1 88 40 18 1 89 41 18 1 90 42 23 1 91 43 23 1 92 44 25 1 93 45 25 1 94 46 25 1 /BLABEL 7 7 1 3 4096 4 8 2048 7 10 4096 9 12 9728 11 13 2048 14 16 4096 15 17 2048 /2DCOORD 48 48 1 1.4631 9.4649 -4.2869 4.37 1 7.196 -0.75 2 6.33 -0.25 3 7.196 -1.75 4 8.062 -0.25 5 5.464 -0.75 6 6.33 0.75 7 8.062 -2.25 8 8.928 -0.75 9 4.598 -0.25 10 8.928 -1.75 11 4.598 0.75 12 3.732 -0.75 13 3.732 1.25 14 5.464 1.25 15 3.732 2.25 16 5.464 2.25 17 4.598 2.75 18 4.598 3.75 19 3.732 -1.75 20 2.866 -2.25 21 4.598 -2.25 22 2.866 -0.25 23 2.866 -3.25 24 2 0.25 25 2 -3.75 26 6.6591 -2.06 27 8.062 0.37 28 5.0655 -1.2249 29 5.8625 -1.2249 30 8.062 -2.87 31 9.4649 -0.44 32 4.0611 0.06 33 9.4649 -2.06 34 4.2689 -1.06 35 3.1951 0.94 36 6.0009 0.94 37 3.1951 2.56 38 6.0009 2.56 39 5.218 3.75 40 4.598 4.37 41 3.978 3.75 42 3.0781 -3.8326 43 3.4766 -3.1423 44 1.69 -3.2131 45 1.4631 -4.06 46 2.31 -4.2869 /GRTEXT 2 2 bcg51602 L /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91153390 /NAME 1 1 bcg53876 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91160471 /NAME 1 1 bcg61087 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 30 1 15 4 31 1 16 5 1 1 17 5 32 1 18 5 33 1 19 5 34 1 20 6 2 1 21 6 8 1 22 6 35 1 23 6 36 1 24 7 2 2 25 7 12 1 26 8 3 1 27 8 6 1 28 8 11 1 29 8 37 1 30 9 3 1 31 9 38 1 32 9 39 1 33 9 40 1 34 10 3 1 35 10 41 1 36 10 42 1 37 10 43 1 38 11 4 1 39 11 8 1 40 11 44 1 41 11 45 1 42 12 7 1 43 12 13 1 44 12 14 1 45 12 46 1 46 13 12 1 47 13 15 1 48 13 16 2 49 14 12 1 50 14 27 1 51 14 47 1 52 14 48 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 49 1 62 18 50 1 63 18 51 1 64 19 17 1 65 19 52 1 66 19 53 1 67 19 54 1 68 20 17 1 69 20 55 1 70 20 56 1 71 20 57 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 58 1 80 23 59 1 81 23 60 1 82 24 21 1 83 24 61 1 84 24 62 1 85 24 63 1 86 25 21 1 87 25 64 1 88 25 65 1 89 25 66 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 67 1 97 28 26 2 98 29 27 1 99 29 68 1 100 29 69 1 101 29 70 1 102 30 4 1 103 31 4 1 104 32 5 1 105 33 5 1 106 34 5 1 107 35 6 1 108 36 6 1 109 37 8 1 110 38 9 1 111 39 9 1 112 40 9 1 113 41 10 1 114 42 10 1 115 43 10 1 116 44 11 1 117 45 11 1 118 46 12 1 119 47 14 1 120 48 14 1 121 49 18 1 122 50 18 1 123 51 18 1 124 52 19 1 125 53 19 1 126 54 19 1 127 55 20 1 128 56 20 1 129 57 20 1 130 58 23 1 131 59 23 1 132 60 23 1 133 61 24 1 134 62 24 1 135 63 24 1 136 64 25 1 137 65 25 1 138 66 25 1 139 67 27 1 140 68 29 1 141 69 29 1 142 70 29 1 /BLABEL 1 1 12 14 9728 /2DCOORD 72 72 1.1974 1.5616 12.3993 -4.7608 4.7786 1 9.717 1.219 2 7.985 0.219 3 9.239 3.168 4 11.549 0.46 5 9.458 0.253 6 7.485 1.085 7 7.726 -0.747 8 9.976 2.185 9 8.326 3.574 10 9.344 4.162 11 11.808 1.426 12 6.76 -1.006 13 6.501 -1.972 14 6.053 -0.299 15 5.536 -2.23 16 7.209 -2.679 17 5.277 -3.196 18 6.243 -3.455 19 4.311 -2.937 20 5.018 -4.162 21 2.707 0.598 22 3.414 -0.109 23 3.414 1.305 24 2 -0.109 25 2 1.305 26 4.38 0.15 27 5.087 -0.557 28 4.639 1.116 29 4.828 -1.523 30 11.3369 -0.1226 31 12.1403 0.2735 32 8.8592 0.4136 33 9.2974 -0.3458 34 10.0568 0.0924 35 7.2143 1.6428 36 6.9373 0.7945 37 10.3562 2.6748 38 8.5779 4.1405 39 7.7595 3.8259 40 8.0741 3.0075 41 9.9606 4.0969 42 9.4091 4.7786 43 8.7274 4.2271 44 12.3993 1.2395 45 12.0201 2.0086 46 7.1984 -1.4444 47 6.561 0.0565 48 5.7913 0.2631 49 6.0824 -4.0538 50 6.8418 -3.6156 51 6.4036 -2.8562 52 4.4716 -2.3382 53 3.7122 -2.7764 54 4.1504 -3.5358 55 4.4192 -4.0014 56 4.8574 -4.7608 57 5.6168 -4.3226 58 3.8524 0.8666 59 3.8524 1.7434 60 2.9756 1.7434 61 1.5616 0.3294 62 1.5616 -0.5474 63 2.4384 -0.5474 64 2.4384 1.7434 65 1.5616 1.7434 66 1.5616 0.8666 67 5.2477 0.0418 68 4.2292 -1.3624 69 4.6674 -2.1218 70 5.4268 -1.6836 /GRTEXT 2 2 bcg61087 I /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91160474 /NAME 1 1 bcg61090 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 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 /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91173801 /NAME 1 1 bcg74258 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 35 1 0 109 109 36 1 0 110 110 37 1 0 111 111 38 1 0 112 112 39 1 0 113 113 40 1 0 114 114 41 1 0 115 115 42 1 0 116 116 43 1 0 117 117 44 1 0 118 118 45 1 0 119 119 46 1 0 120 120 47 1 0 121 121 48 1 0 122 122 49 1 0 123 123 50 1 0 124 124 51 1 0 125 125 52 1 0 126 126 53 1 0 127 127 54 1 0 128 128 55 1 0 129 129 56 1 0 130 130 57 1 0 131 131 58 1 0 132 132 59 1 0 133 133 60 1 0 134 134 61 1 0 135 135 62 1 0 136 136 63 1 0 137 137 64 1 0 138 138 65 1 0 139 139 66 1 0 140 140 67 1 0 141 141 68 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 42 1 31 10 43 1 32 11 8 2 33 12 10 1 34 12 13 1 35 12 14 1 36 12 44 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 45 1 47 16 13 2 48 16 18 1 49 16 46 1 50 17 15 2 51 17 19 1 52 17 47 1 53 18 16 1 54 18 19 2 55 18 48 1 56 19 17 1 57 19 18 2 58 19 49 1 59 20 14 1 60 20 21 1 61 20 22 1 62 20 50 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 51 1 70 22 52 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 53 1 83 26 54 1 84 26 55 1 85 27 21 1 86 27 56 1 87 27 57 1 88 27 58 1 89 28 22 1 90 28 25 1 91 28 59 1 92 28 60 1 93 29 23 2 94 30 24 1 95 30 33 1 96 31 24 2 97 32 25 1 98 32 61 1 99 32 62 1 100 32 63 1 101 33 30 1 102 33 34 1 103 33 64 1 104 33 65 1 105 34 33 1 106 34 66 1 107 34 67 1 108 34 68 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 10 1 117 43 10 1 118 44 12 1 119 45 15 1 120 46 16 1 121 47 17 1 122 48 18 1 123 49 19 1 124 50 20 1 125 51 22 1 126 52 22 1 127 53 26 1 128 54 26 1 129 55 26 1 130 56 27 1 131 57 27 1 132 58 27 1 133 59 28 1 134 60 28 1 135 61 32 1 136 62 32 1 137 63 32 1 138 64 33 1 139 65 33 1 140 66 34 1 141 67 34 1 142 68 34 1 /BLABEL 7 7 1 4 2048 3 6 4096 7 9 2048 12 14 9728 13 16 4096 15 17 2048 18 19 4096 /2DCOORD 70 70 1.1601 1.391 10.4902 -5.6601 5.5928 1 5.515 3.319 2 5.001 2.461 3 6.515 3.304 4 5.028 4.193 5 5.488 1.587 6 7.028 4.162 7 5.542 5.051 8 4.974 0.729 9 6.542 5.035 10 5.46 -0.144 11 3.974 0.745 12 4.947 -1.002 13 3.965 -0.815 14 5.576 -1.78 15 3.311 -1.572 16 3.636 0.129 17 2.329 -1.385 18 2.653 0.317 19 2 -0.44 20 8.067 -0.68 21 7.33 0.303 22 9.899 -1.439 23 6.076 -2.646 24 4.819 -2.433 25 7.808 -1.646 26 6.417 0.71 27 7.435 1.297 28 9.64 -2.404 29 5.817 -3.612 30 5.007 -3.415 31 3.875 -2.104 32 7.549 -2.612 33 4.25 -4.069 34 4.437 -5.051 35 4.3811 2.4707 36 6.8168 2.7624 37 4.4081 4.2027 38 6.1079 1.5773 39 7.6479 4.1524 40 5.2407 5.5928 41 6.8605 5.567 42 5.9288 -0.5498 43 5.9411 0.2471 44 4.6285 -1.5339 45 3.5149 -2.1575 46 4.0412 0.5983 47 1.9239 -1.8544 48 2.4491 0.9025 49 1.391 -0.3239 50 8.4472 -0.1902 51 10.4902 -1.6256 52 10.1112 -0.8564 53 6.6694 1.2763 54 5.8507 0.9624 55 6.1646 0.1437 56 8.0516 1.2319 57 7.5001 1.9136 58 6.8184 1.3621 59 9.428 -2.9866 60 10.2313 -2.5905 61 6.9502 -2.4514 62 7.3884 -3.2108 63 8.1478 -2.7726 64 3.9324 -3.5365 65 3.6704 -4.2891 66 3.8279 -5.167 67 4.553 -5.6601 68 5.0461 -4.935 /GRTEXT 2 2 bcg74258 G /COMMENT 1 1 /MOLPROP 0 4 M_LABEL Arbitrary molecule label I /MOLLBL 1 1 1 /END 0 0 /IDENT 1 1 RXCI91177613 /NAME 1 1 bcg77836 /HISTORY 5 5 tkserver 2.00 000 02/29/1996 ralf 3/06/1996 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 9728 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 /COMMENT 1 1 /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