Docker
- Update three in static file
This commit is contained in:
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HEADER CSD ENTRY GLOBAL
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CRYST1 4.7589 4.7589 12.9912 90.00 90.00 120.00 R-3c
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SCALE1 0.210133 0.121320 -0.000000 0.000000
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||||
SCALE2 0.000000 0.242640 -0.000000 0.000000
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||||
SCALE3 0.000000 0.000000 0.076975 0.000000
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HETATM 1 Al UNK 0 1 2.379 4.121 4.573 1.00 0.00
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||||
HETATM 2 O UNK 0 1 3.835 4.121 3.248 1.00 0.00
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||||
HETATM 3 Al UNK 0 1 2.379 4.121 1.923 1.00 0.00
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||||
HETATM 4 O UNK 0 1 1.652 5.382 3.248 1.00 0.00
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||||
HETATM 5 O UNK 0 1 1.652 2.861 3.248 1.00 0.00
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||||
HETATM 6 Al UNK 0 1 -0.000 2.748 4.088 1.00 0.00
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||||
HETATM 7 Al UNK 0 1 4.759 2.748 4.088 1.00 0.00
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||||
HETATM 8 O UNK 0 1 3.303 2.748 5.413 1.00 0.00
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||||
HETATM 9 Al UNK 0 1 2.379 6.869 4.088 1.00 0.00
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||||
HETATM 10 O UNK 0 1 3.107 5.608 5.413 1.00 0.00
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||||
HETATM 11 O UNK 0 1 0.728 4.008 5.413 1.00 0.00
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||||
HETATM 12 Al UNK 0 1 4.759 5.495 2.408 1.00 0.00
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||||
HETATM 13 Al UNK 0 1 2.379 1.374 2.408 1.00 0.00
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||||
HETATM 14 Al UNK 0 1 0.000 5.495 2.408 1.00 0.00
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||||
HETATM 15 O UNK 0 1 0.728 4.234 1.083 1.00 0.00
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||||
HETATM 16 O UNK 0 1 3.303 5.495 1.083 1.00 0.00
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||||
HETATM 17 O UNK 0 1 3.107 2.634 1.083 1.00 0.00
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||||
HETATM 18 Al UNK 0 1 -2.379 4.121 4.573 1.00 0.00
|
||||
HETATM 19 O UNK 0 1 -3.107 5.382 3.248 1.00 0.00
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||||
HETATM 20 Al UNK 0 1 -2.379 4.121 1.923 1.00 0.00
|
||||
HETATM 21 O UNK 0 1 -3.107 2.861 3.248 1.00 0.00
|
||||
HETATM 22 O UNK 0 1 -0.924 4.121 3.248 1.00 0.00
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||||
HETATM 23 Al UNK 0 1 -2.379 6.869 4.088 1.00 0.00
|
||||
HETATM 24 O UNK 0 1 -1.652 5.608 5.413 1.00 0.00
|
||||
HETATM 25 Al UNK 0 1 -4.759 2.748 4.088 1.00 0.00
|
||||
HETATM 26 O UNK 0 1 -4.031 4.008 5.413 1.00 0.00
|
||||
HETATM 27 O UNK 0 1 -1.456 2.748 5.413 1.00 0.00
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||||
HETATM 28 Al UNK 0 1 -4.759 5.495 2.408 1.00 0.00
|
||||
HETATM 29 Al UNK 0 1 -2.379 1.374 2.408 1.00 0.00
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||||
HETATM 30 O UNK 0 1 -1.652 2.634 1.083 1.00 0.00
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||||
HETATM 31 O UNK 0 1 -4.031 4.234 1.083 1.00 0.00
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||||
HETATM 32 O UNK 0 1 -1.456 5.495 1.083 1.00 0.00
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||||
HETATM 33 Al UNK 0 1 0.000 0.000 4.573 1.00 0.00
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||||
HETATM 34 O UNK 0 1 -0.728 -1.261 3.248 1.00 0.00
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||||
HETATM 35 Al UNK 0 1 0.000 0.000 1.923 1.00 0.00
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||||
HETATM 36 O UNK 0 1 1.456 0.000 3.248 1.00 0.00
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||||
HETATM 37 O UNK 0 1 -0.728 1.261 3.248 1.00 0.00
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||||
HETATM 38 Al UNK 0 1 -2.379 -1.374 4.088 1.00 0.00
|
||||
HETATM 39 O UNK 0 1 -1.652 -0.113 5.413 1.00 0.00
|
||||
HETATM 40 Al UNK 0 1 2.379 -1.374 4.088 1.00 0.00
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||||
HETATM 41 O UNK 0 1 0.924 -1.374 5.413 1.00 0.00
|
||||
HETATM 42 O UNK 0 1 0.728 1.487 5.413 1.00 0.00
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||||
HETATM 43 Al UNK 0 1 -0.000 -2.748 2.408 1.00 0.00
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||||
HETATM 44 O UNK 0 1 0.924 1.374 1.083 1.00 0.00
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||||
HETATM 45 O UNK 0 1 0.728 -1.487 1.083 1.00 0.00
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||||
HETATM 46 O UNK 0 1 -1.652 0.113 1.083 1.00 0.00
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||||
HETATM 47 Al UNK 0 1 4.759 0.000 4.573 1.00 0.00
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||||
HETATM 48 O UNK 0 1 4.031 -1.261 3.248 1.00 0.00
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||||
HETATM 49 Al UNK 0 1 4.759 0.000 1.923 1.00 0.00
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||||
HETATM 50 O UNK 0 1 6.215 0.000 3.248 1.00 0.00
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||||
HETATM 51 O UNK 0 1 4.031 1.261 3.248 1.00 0.00
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||||
HETATM 52 O UNK 0 1 3.107 -0.113 5.413 1.00 0.00
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HETATM 53 Al UNK 0 1 7.138 -1.374 4.088 1.00 0.00
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||||
HETATM 54 O UNK 0 1 5.683 -1.374 5.413 1.00 0.00
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||||
HETATM 55 O UNK 0 1 5.487 1.487 5.413 1.00 0.00
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||||
HETATM 56 Al UNK 0 1 4.759 -2.748 2.408 1.00 0.00
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||||
HETATM 57 Al UNK 0 1 7.138 1.374 2.408 1.00 0.00
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||||
HETATM 58 O UNK 0 1 5.683 1.374 1.083 1.00 0.00
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||||
HETATM 59 O UNK 0 1 5.487 -1.487 1.083 1.00 0.00
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||||
HETATM 60 O UNK 0 1 3.107 0.113 1.083 1.00 0.00
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||||
HETATM 61 Al UNK 0 1 -0.000 2.748 13.234 1.00 0.00
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||||
HETATM 62 O UNK 0 1 1.456 2.748 11.909 1.00 0.00
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HETATM 63 Al UNK 0 1 -0.000 2.748 10.583 1.00 0.00
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||||
HETATM 64 O UNK 0 1 -0.728 4.008 11.909 1.00 0.00
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||||
HETATM 65 O UNK 0 1 -0.728 1.487 11.909 1.00 0.00
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||||
HETATM 66 Al UNK 0 1 -2.379 1.374 12.749 1.00 0.00
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||||
HETATM 67 Al UNK 0 1 2.379 1.374 12.749 1.00 0.00
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||||
HETATM 68 O UNK 0 1 0.924 1.374 14.074 1.00 0.00
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||||
HETATM 69 Al UNK 0 1 -0.000 5.495 12.749 1.00 0.00
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||||
HETATM 70 O UNK 0 1 0.728 4.234 14.074 1.00 0.00
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||||
HETATM 71 O UNK 0 1 -1.652 2.634 14.074 1.00 0.00
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||||
HETATM 72 Al UNK 0 1 2.379 4.121 11.069 1.00 0.00
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||||
HETATM 73 Al UNK 0 1 0.000 0.000 11.069 1.00 0.00
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||||
HETATM 74 Al UNK 0 1 -2.379 4.121 11.069 1.00 0.00
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||||
HETATM 75 O UNK 0 1 -1.652 2.861 9.743 1.00 0.00
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||||
HETATM 76 O UNK 0 1 0.924 4.121 9.743 1.00 0.00
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||||
HETATM 77 O UNK 0 1 0.728 1.261 9.743 1.00 0.00
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||||
HETATM 78 Al UNK 0 1 2.379 1.374 8.903 1.00 0.00
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||||
HETATM 79 O UNK 0 1 3.835 1.374 7.578 1.00 0.00
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||||
HETATM 80 Al UNK 0 1 2.379 1.374 6.253 1.00 0.00
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||||
HETATM 81 O UNK 0 1 1.652 2.634 7.578 1.00 0.00
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||||
HETATM 82 O UNK 0 1 1.652 0.113 7.578 1.00 0.00
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||||
HETATM 83 Al UNK 0 1 0.000 0.000 8.418 1.00 0.00
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HETATM 84 Al UNK 0 1 4.759 0.000 8.418 1.00 0.00
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||||
HETATM 85 O UNK 0 1 3.303 0.000 9.743 1.00 0.00
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||||
HETATM 86 Al UNK 0 1 2.379 4.121 8.418 1.00 0.00
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||||
HETATM 87 O UNK 0 1 3.107 2.861 9.743 1.00 0.00
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||||
HETATM 88 Al UNK 0 1 4.759 2.748 6.738 1.00 0.00
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||||
HETATM 89 Al UNK 0 1 2.379 -1.374 6.738 1.00 0.00
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||||
HETATM 90 Al UNK 0 1 0.000 2.748 6.738 1.00 0.00
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||||
HETATM 91 O UNK 0 1 -1.456 0.000 9.743 1.00 0.00
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||||
HETATM 92 O UNK 0 1 0.728 -1.261 9.743 1.00 0.00
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||||
HETATM 93 Al UNK 0 1 -2.379 1.374 8.903 1.00 0.00
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||||
HETATM 94 O UNK 0 1 -0.924 1.374 7.578 1.00 0.00
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||||
HETATM 95 Al UNK 0 1 0.000 -2.748 8.903 1.00 0.00
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||||
HETATM 96 O UNK 0 1 -0.728 -1.487 7.578 1.00 0.00
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||||
HETATM 97 Al UNK 0 1 -2.379 -1.374 10.583 1.00 0.00
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||||
HETATM 98 Al UNK 0 1 2.379 -1.374 10.583 1.00 0.00
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HETATM 99 O UNK 0 1 1.652 -0.113 11.909 1.00 0.00
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HETATM 100 O UNK 0 1 -0.924 -1.374 11.909 1.00 0.00
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||||
HETATM 101 Al UNK 0 1 -2.379 4.121 8.418 1.00 0.00
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||||
HETATM 102 O UNK 0 1 -3.835 4.121 9.743 1.00 0.00
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||||
HETATM 103 O UNK 0 1 -1.652 5.382 9.743 1.00 0.00
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||||
HETATM 104 Al UNK 0 1 0.000 5.495 8.903 1.00 0.00
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||||
HETATM 105 Al UNK 0 1 -4.759 5.495 8.903 1.00 0.00
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||||
HETATM 106 O UNK 0 1 -3.303 5.495 7.578 1.00 0.00
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||||
HETATM 107 O UNK 0 1 -3.107 2.634 7.578 1.00 0.00
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||||
HETATM 108 O UNK 0 1 -0.728 4.234 7.578 1.00 0.00
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||||
HETATM 109 Al UNK 0 1 -4.759 2.748 10.583 1.00 0.00
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||||
HETATM 110 Al UNK 0 1 -2.379 6.869 10.583 1.00 0.00
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||||
HETATM 111 O UNK 0 1 -3.303 2.748 11.909 1.00 0.00
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HETATM 112 O UNK 0 1 -3.107 5.608 11.909 1.00 0.00
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HETATM 113 Al UNK 0 1 4.759 0.000 11.069 1.00 0.00
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HETATM 114 O UNK 0 1 5.487 -1.261 9.743 1.00 0.00
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HETATM 115 O UNK 0 1 5.487 1.261 9.743 1.00 0.00
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HETATM 116 Al UNK 0 1 7.138 1.374 8.903 1.00 0.00
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HETATM 117 Al UNK 0 1 4.759 -2.748 8.903 1.00 0.00
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||||
HETATM 118 O UNK 0 1 4.031 -1.487 7.578 1.00 0.00
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HETATM 119 O UNK 0 1 6.410 0.113 7.578 1.00 0.00
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HETATM 120 Al UNK 0 1 4.759 2.748 10.583 1.00 0.00
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HETATM 121 Al UNK 0 1 7.138 -1.374 10.583 1.00 0.00
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||||
HETATM 122 O UNK 0 1 6.410 -0.113 11.909 1.00 0.00
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HETATM 123 O UNK 0 1 3.835 -1.374 11.909 1.00 0.00
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HETATM 124 O UNK 0 1 4.031 1.487 11.909 1.00 0.00
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HETATM 125 O UNK 0 1 3.107 5.382 9.743 1.00 0.00
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HETATM 126 Al UNK 0 1 4.759 5.495 8.903 1.00 0.00
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HETATM 127 O UNK 0 1 1.456 5.495 7.578 1.00 0.00
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HETATM 128 O UNK 0 1 4.031 4.234 7.578 1.00 0.00
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HETATM 129 Al UNK 0 1 2.379 6.869 10.583 1.00 0.00
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HETATM 130 O UNK 0 1 4.031 4.008 11.909 1.00 0.00
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HETATM 131 O UNK 0 1 1.652 5.608 11.909 1.00 0.00
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HETATM 132 Al UNK 0 1 -2.379 1.374 6.253 1.00 0.00
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HETATM 133 Al UNK 0 1 -0.000 5.495 6.253 1.00 0.00
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HETATM 134 Al UNK 0 1 2.379 1.374 -0.243 1.00 0.00
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HETATM 135 Al UNK 0 1 4.759 2.748 0.243 1.00 0.00
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HETATM 136 Al UNK 0 1 0.000 2.748 0.243 1.00 0.00
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HETATM 137 O UNK 0 1 1.456 2.748 -1.083 1.00 0.00
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HETATM 138 Al UNK 0 1 2.379 -1.374 0.243 1.00 0.00
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HETATM 139 O UNK 0 1 1.652 -0.113 -1.083 1.00 0.00
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HETATM 140 O UNK 0 1 4.031 1.487 -1.083 1.00 0.00
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CONECT 1 2 3 4
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CONECT 2 3 7 12
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CONECT 3 4 5 12
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CONECT 4 9 14
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CONECT 5 1 6 13
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CONECT 6 1 11 18
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CONECT 7 1 47 51
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CONECT 8 1 80
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CONECT 9 1
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CONECT 10 1
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CONECT 11 1 90 133
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CONECT 12
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CONECT 13 3 17 35
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CONECT 14 3 20 22
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CONECT 15 3
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CONECT 16 3
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CONECT 17 3 134 135
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CONECT 18 19 20 21
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CONECT 19 20 23 28
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CONECT 20 21 22 28
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CONECT 21 25 29
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CONECT 22 6 18
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CONECT 23 18
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CONECT 24 18
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CONECT 25 18
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CONECT 26 18
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CONECT 27 6 18 90
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CONECT 28
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CONECT 29 20 35 37
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CONECT 30 20
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CONECT 31 20
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CONECT 32 20
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CONECT 33 6 34 35
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CONECT 34 35 38 43
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CONECT 35 36 37 43
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CONECT 36 13 33 40
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CONECT 37 6 33
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CONECT 38 33
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CONECT 39 33
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CONECT 40 33 47 48
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CONECT 41 33
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CONECT 42 6 33 80
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CONECT 43
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CONECT 44 13 35 134
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CONECT 45 35
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CONECT 46 35
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CONECT 47 48 49 50
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CONECT 48 49 56
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CONECT 49 13 50 51
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CONECT 50 53 57
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CONECT 51 13 47
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CONECT 52 47 80
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CONECT 53 47
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CONECT 54 47
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CONECT 55 47
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CONECT 56 49
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CONECT 57 49
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CONECT 58 49
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CONECT 59 49
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CONECT 60 13 49 134
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CONECT 61 62 63 64
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CONECT 62 63 67 72
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CONECT 63 64 65 72
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CONECT 64 69 74
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CONECT 65 61 66 73
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CONECT 66 61
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CONECT 67 61
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CONECT 68 61
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CONECT 69 61
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CONECT 70 61
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CONECT 71 61
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CONECT 72 76 86 87
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CONECT 73 63 77 83
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CONECT 74 63 75 101
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CONECT 75 63 93 101
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CONECT 76 63 86 104
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CONECT 77 63 78 83
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CONECT 78 79 80 81
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CONECT 79 80 84 88
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CONECT 80 81 82 88
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CONECT 81 86 90
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CONECT 82 78 83 89
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CONECT 83 78 91 92
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CONECT 84 78 85 113
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CONECT 85 78 98 113
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CONECT 86 78 87 104
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CONECT 87 78 120
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CONECT 88
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CONECT 89 80
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CONECT 90 6 42 80
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CONECT 91 73 93 97
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CONECT 92 73 95 98
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CONECT 93 83 101
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CONECT 94 83 90
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CONECT 95 83
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CONECT 96 83
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CONECT 97 73
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CONECT 98 73 113
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CONECT 99 73
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CONECT 100 73
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CONECT 101 102 103 104
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CONECT 102 74 105 109
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CONECT 103 74 104 110
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CONECT 104
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CONECT 105 101
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CONECT 106 101
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CONECT 107 101
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CONECT 108 90 101
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CONECT 109 74
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CONECT 110 74
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CONECT 111 74
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CONECT 112 74
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CONECT 113 114 115 120
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CONECT 114 84 117 121
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CONECT 115 84 116 120
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CONECT 116 84
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CONECT 117 84
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CONECT 118 84
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CONECT 119 84
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CONECT 120 72
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CONECT 121 113
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CONECT 122 113
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CONECT 123 113
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CONECT 124 113
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CONECT 125 72 86 126
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CONECT 126 86
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CONECT 127 86
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CONECT 128 86
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CONECT 129 72 125
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CONECT 130 72
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CONECT 131 72
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CONECT 132 27 90
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CONECT 133 90
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CONECT 134 13 135 136
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CONECT 135
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CONECT 136 44
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CONECT 137 134
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CONECT 138 60 134
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CONECT 139 134
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CONECT 140 134
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MASTER 0 0 0 0 0 0 0 0 3 140 0 140 0
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END
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@ -0,0 +1,44 @@
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HEADER
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HETATM 1 C UNK 0001 -0.778 -3.342 -0.910
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HETATM 2 O UNK 0001 -1.251 -3.633 -1.994
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HETATM 3 O UNK 0001 -0.469 -4.239 0.048
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||||
HETATM 4 C UNK 0001 -0.569 -1.952 -0.480
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||||
HETATM 5 C UNK 0001 -1.706 -1.156 -0.297
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||||
HETATM 6 C UNK 0001 -1.565 0.180 0.087
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||||
HETATM 7 C UNK 0001 -0.294 0.725 0.273
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||||
HETATM 8 C UNK 0001 0.843 -0.060 0.075
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||||
HETATM 9 C UNK 0001 0.703 -1.401 -0.291
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||||
HETATM 10 O UNK 0001 1.883 -2.113 -0.531
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||||
HETATM 11 C UNK 0001 2.213 -2.986 0.497
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||||
HETATM 12 C UNK 0001 3.539 -3.621 0.208
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||||
HETATM 13 O UNK 0001 1.510 -3.239 1.470
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||||
HETATM 14 H UNK 0001 -0.081 -3.852 0.870
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||||
HETATM 15 H UNK 0001 -2.698 -1.572 -0.462
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||||
HETATM 16 H UNK 0001 -2.449 0.799 0.229
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||||
HETATM 17 H UNK 0001 -0.189 1.769 0.561
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||||
HETATM 18 H UNK 0001 1.830 0.376 0.201
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||||
HETATM 19 H UNK 0001 4.294 -2.847 0.047
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HETATM 20 H UNK 0001 3.844 -4.225 1.067
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||||
HETATM 21 H UNK 0001 3.456 -4.267 -0.669
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||||
CONECT 1 2 3 4
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||||
CONECT 2 1
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CONECT 3 1 14
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CONECT 4 1 5 9
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CONECT 5 4 6 15
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CONECT 6 5 7 16
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CONECT 7 6 8 17
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CONECT 8 7 9 18
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CONECT 9 4 8 10
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CONECT 10 9 11
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CONECT 11 10 12 13
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CONECT 12 11 19 20 21
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CONECT 13 11
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CONECT 14 3
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CONECT 15 5
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CONECT 16 6
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CONECT 17 7
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CONECT 18 8
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CONECT 19 12
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CONECT 20 12
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CONECT 21 12
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END
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@ -0,0 +1,122 @@
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COMPND bucky.pdb
|
||||
HETATM 1 C -3.4306 0.3484 0.3630
|
||||
HETATM 2 C -3.1790 1.1810 -0.7334
|
||||
HETATM 3 C -2.9160 0.3690 -1.8427
|
||||
HETATM 4 C -3.0048 -0.9660 -1.4314
|
||||
HETATM 5 C -3.3229 -0.9791 -0.0682
|
||||
HETATM 6 C -1.9449 0.7442 -2.7732
|
||||
HETATM 7 C -1.2332 1.9362 -2.5954
|
||||
HETATM 8 C -1.4944 2.7485 -1.4902
|
||||
HETATM 9 C -2.4680 2.3700 -0.5585
|
||||
HETATM 10 C -2.0114 2.7298 0.7143
|
||||
HETATM 11 C -2.2640 1.9005 1.8090
|
||||
HETATM 12 C -2.9745 0.7074 1.6331
|
||||
HETATM 13 C -2.4129 -0.2585 2.4753
|
||||
HETATM 14 C -2.3071 -1.5829 2.0466
|
||||
HETATM 15 C -2.7627 -1.9425 0.7730
|
||||
HETATM 16 C -1.8823 -2.8972 0.2521
|
||||
HETATM 17 C -1.5635 -2.8861 -1.1071
|
||||
HETATM 18 C -2.1254 -1.9193 -1.9490
|
||||
HETATM 19 C -1.1533 -1.5397 -2.8812
|
||||
HETATM 20 C -1.0615 -0.2088 -3.2934
|
||||
HETATM 21 C 0.0879 1.7218 -3.0046
|
||||
HETATM 22 C -0.4365 3.3422 -0.7917
|
||||
HETATM 23 C -0.7555 3.3307 0.5716
|
||||
HETATM 24 C -1.2619 1.6696 2.7586
|
||||
HETATM 25 C -1.3534 0.3346 3.1711
|
||||
HETATM 26 C -1.1426 -2.3137 2.3104
|
||||
HETATM 27 C -0.8795 -3.1267 1.2011
|
||||
HETATM 28 C -0.2429 -3.1010 -1.5184
|
||||
HETATM 29 C 0.0114 -2.2689 -2.6155
|
||||
HETATM 30 C 0.1936 0.3941 -3.4362
|
||||
HETATM 31 C 3.3266 0.9826 0.0695
|
||||
HETATM 32 C 3.0096 0.9706 1.4326
|
||||
HETATM 33 C 2.9177 -0.3640 1.8443
|
||||
HETATM 34 C 3.1778 -1.1770 0.7349
|
||||
HETATM 35 C 3.4306 -0.3451 -0.3621
|
||||
HETATM 36 C 1.9473 -0.7475 2.7721
|
||||
HETATM 37 C 1.0645 0.2062 3.2916
|
||||
HETATM 38 C 1.1547 1.5385 2.8834
|
||||
HETATM 39 C 2.1280 1.9203 1.9528
|
||||
HETATM 40 C 1.5657 2.8862 1.1107
|
||||
HETATM 41 C 1.8834 2.9000 -0.2489
|
||||
HETATM 42 C 2.7651 1.9463 -0.7707
|
||||
HETATM 43 C 2.3092 1.5866 -2.0437
|
||||
HETATM 44 C 2.4144 0.2631 -2.4755
|
||||
HETATM 45 C 2.9758 -0.7031 -1.6328
|
||||
HETATM 46 C 2.2666 -1.8962 -1.8100
|
||||
HETATM 47 C 2.0133 -2.7276 -0.7172
|
||||
HETATM 48 C 2.4693 -2.3670 0.5560
|
||||
HETATM 49 C 1.4973 -2.7481 1.4877
|
||||
HETATM 50 C 1.2349 -1.9394 2.5952
|
||||
HETATM 51 C -0.1917 -0.3936 3.4362
|
||||
HETATM 52 C -0.0088 2.2691 2.6153
|
||||
HETATM 53 C 0.2447 3.1026 1.5191
|
||||
HETATM 54 C 0.8815 3.1269 -1.2000
|
||||
HETATM 55 C 1.1442 2.3150 -2.3100
|
||||
HETATM 56 C 1.3558 -0.3333 -3.1706
|
||||
HETATM 57 C 1.2640 -1.6687 -2.7595
|
||||
HETATM 58 C 0.7577 -3.3290 -0.5712
|
||||
HETATM 59 C 0.4382 -3.3422 0.7920
|
||||
HETATM 60 C -0.0856 -1.7214 3.0049
|
||||
CONECT 1 2 5 12
|
||||
CONECT 2 1 3 9
|
||||
CONECT 3 2 4 6
|
||||
CONECT 4 3 5 18
|
||||
CONECT 5 1 4 15
|
||||
CONECT 6 3 7 20
|
||||
CONECT 7 6 8 21
|
||||
CONECT 8 7 9 22
|
||||
CONECT 9 2 8 10
|
||||
CONECT 10 9 11 23
|
||||
CONECT 11 10 12 24
|
||||
CONECT 12 1 11 13
|
||||
CONECT 13 12 14 25
|
||||
CONECT 14 13 15 26
|
||||
CONECT 15 5 14 16
|
||||
CONECT 16 15 17 27
|
||||
CONECT 17 16 18 28
|
||||
CONECT 18 4 17 19
|
||||
CONECT 19 18 20 29
|
||||
CONECT 20 6 19 30
|
||||
CONECT 21 7 30 55
|
||||
CONECT 22 8 23 54
|
||||
CONECT 23 10 22 53
|
||||
CONECT 24 11 25 52
|
||||
CONECT 25 13 24 51
|
||||
CONECT 26 14 27 60
|
||||
CONECT 27 16 26 59
|
||||
CONECT 28 17 29 58
|
||||
CONECT 29 19 28 57
|
||||
CONECT 30 20 21 56
|
||||
CONECT 31 32 35 42
|
||||
CONECT 32 31 33 39
|
||||
CONECT 33 32 34 36
|
||||
CONECT 34 33 35 48
|
||||
CONECT 35 31 34 45
|
||||
CONECT 36 33 37 50
|
||||
CONECT 37 36 38 51
|
||||
CONECT 38 37 39 52
|
||||
CONECT 39 32 38 40
|
||||
CONECT 40 39 41 53
|
||||
CONECT 41 40 42 54
|
||||
CONECT 42 31 41 43
|
||||
CONECT 43 42 44 55
|
||||
CONECT 44 43 45 56
|
||||
CONECT 45 35 44 46
|
||||
CONECT 46 45 47 57
|
||||
CONECT 47 46 48 58
|
||||
CONECT 48 34 47 49
|
||||
CONECT 49 48 50 59
|
||||
CONECT 50 36 49 60
|
||||
CONECT 51 25 37 60
|
||||
CONECT 52 24 38 53
|
||||
CONECT 53 23 40 52
|
||||
CONECT 54 22 41 55
|
||||
CONECT 55 21 43 54
|
||||
CONECT 56 30 44 57
|
||||
CONECT 57 29 46 56
|
||||
CONECT 58 28 47 59
|
||||
CONECT 59 27 49 58
|
||||
CONECT 60 26 50 51
|
||||
END
|
@ -0,0 +1,49 @@
|
||||
HEADER MOLECULE
|
||||
COMPND CAF2 (FLUORITE), VIEW CENTERED ON ANIONS
|
||||
AUTHOR A. W. MAVERICK
|
||||
ATOM 1 F UNK 1 -1.366 -1.366 -1.366 1.00 0.00
|
||||
ATOM 2 F UNK 1 -1.366 -1.366 1.366 1.00 0.00
|
||||
ATOM 3 F UNK 1 -1.366 1.366 -1.366 1.00 0.00
|
||||
ATOM 4 F UNK 1 -1.366 1.366 1.366 1.00 0.00
|
||||
ATOM 5 F UNK 1 1.366 -1.366 -1.366 1.00 0.00
|
||||
ATOM 6 F UNK 1 1.366 -1.366 1.366 1.00 0.00
|
||||
ATOM 7 F UNK 1 1.366 1.366 -1.366 1.00 0.00
|
||||
ATOM 8 F UNK 1 1.366 1.366 1.366 1.00 0.00
|
||||
ATOM 9 CA UNK 1 -2.732 -2.732 -2.732 1.00 0.00
|
||||
ATOM 10 CA UNK 1 0.000 0.000 -2.732 1.00 0.00
|
||||
ATOM 11 CA UNK 1 0.000 -2.732 0.000 1.00 0.00
|
||||
ATOM 12 CA UNK 1 -2.732 0.000 0.000 1.00 0.00
|
||||
ATOM 13 CA UNK 1 -2.732 -2.732 2.732 1.00 0.00
|
||||
ATOM 14 CA UNK 1 0.000 0.000 2.732 1.00 0.00
|
||||
ATOM 15 CA UNK 1 -2.732 2.732 -2.732 1.00 0.00
|
||||
ATOM 16 CA UNK 1 0.000 2.732 0.000 1.00 0.00
|
||||
ATOM 17 CA UNK 1 -2.732 2.732 2.732 1.00 0.00
|
||||
ATOM 18 CA UNK 1 2.732 -2.732 -2.732 1.00 0.00
|
||||
ATOM 19 CA UNK 1 2.732 0.000 0.000 1.00 0.00
|
||||
ATOM 20 CA UNK 1 2.732 -2.732 2.732 1.00 0.00
|
||||
ATOM 21 CA UNK 1 2.732 2.732 -2.732 1.00 0.00
|
||||
ATOM 22 CA UNK 1 2.732 2.732 2.732 1.00 0.00
|
||||
CONECT 1 9 10 11 12
|
||||
CONECT 2 11 12 13 14
|
||||
CONECT 3 10 12 15 16
|
||||
CONECT 4 12 14 16 17
|
||||
CONECT 5 10 11 18 19
|
||||
CONECT 6 11 14 19 20
|
||||
CONECT 7 10 16 19 21
|
||||
CONECT 8 14 16 19 22
|
||||
CONECT 9 1
|
||||
CONECT 10 1 3 5 7
|
||||
CONECT 11 1 2 5 6
|
||||
CONECT 12 1 2 3 4
|
||||
CONECT 13 2
|
||||
CONECT 14 2 4 6 8
|
||||
CONECT 15 3
|
||||
CONECT 16 3 4 7 8
|
||||
CONECT 17 4
|
||||
CONECT 18 5
|
||||
CONECT 19 5 6 7 8
|
||||
CONECT 20 6
|
||||
CONECT 21 7
|
||||
CONECT 22 8
|
||||
MASTER 0 0 0 0 0 0 0 0 22 0 22 0
|
||||
END
|
@ -0,0 +1,44 @@
|
||||
HEADER NONAME 22-Apr-10 NONE 1
|
||||
TITLE NONE 2
|
||||
AUTHOR Chemical Structure Services at http://cactus.nci.nih.gov NONE 3
|
||||
REVDAT 1 22-Apr-10 0 NONE 4
|
||||
ATOM 1 C 0 -2.561 1.251 -0.000 0.00 0.00 C+0
|
||||
ATOM 2 C 0 -3.261 -1.161 -0.000 0.00 0.00 C+0
|
||||
ATOM 3 C 0 1.534 2.629 0.000 0.00 0.00 C+0
|
||||
ATOM 4 C 0 2.247 -2.176 -0.000 0.00 0.00 C+0
|
||||
ATOM 5 O 0 -0.438 -2.428 0.000 0.00 0.00 O+0
|
||||
ATOM 6 O 0 2.994 0.384 0.000 0.00 0.00 O+0
|
||||
ATOM 7 C 0 -0.016 -1.285 -0.000 0.00 0.00 C+0
|
||||
ATOM 8 C 0 1.791 0.208 0.000 0.00 0.00 C+0
|
||||
ATOM 9 C 0 -0.911 -0.194 -0.000 0.00 0.00 C+0
|
||||
ATOM 10 C 0 -0.403 1.099 -0.000 0.00 0.00 C+0
|
||||
ATOM 11 N 0 -1.445 1.934 -0.000 0.00 0.00 N+0
|
||||
ATOM 12 N 0 0.971 1.277 -0.000 0.00 0.00 N+0
|
||||
ATOM 13 N 0 1.312 -1.048 -0.000 0.00 0.00 N+0
|
||||
ATOM 14 N 0 -2.286 -0.068 0.000 0.00 0.00 N+0
|
||||
ATOM 15 H 0 -3.552 1.680 0.004 0.00 0.00 H+0
|
||||
ATOM 16 H 0 -3.503 -1.433 1.028 0.00 0.00 H+0
|
||||
ATOM 17 H 0 -4.168 -0.840 -0.514 0.00 0.00 H+0
|
||||
ATOM 18 H 0 -2.839 -2.025 -0.514 0.00 0.00 H+0
|
||||
ATOM 19 H 0 1.673 2.965 1.028 0.00 0.00 H+0
|
||||
ATOM 20 H 0 2.495 2.623 -0.514 0.00 0.00 H+0
|
||||
ATOM 21 H 0 0.851 3.307 -0.514 0.00 0.00 H+0
|
||||
ATOM 22 H 0 2.478 -2.456 -1.028 0.00 0.00 H+0
|
||||
ATOM 23 H 0 3.164 -1.888 0.513 0.00 0.00 H+0
|
||||
ATOM 24 H 0 1.793 -3.024 0.514 0.00 0.00 H+0
|
||||
CONECT 1 14 11 15 0 NONE 29
|
||||
CONECT 2 14 16 17 18 NONE 30
|
||||
CONECT 3 12 19 20 21 NONE 31
|
||||
CONECT 4 13 22 23 24 NONE 32
|
||||
CONECT 5 7 0 0 0 NONE 33
|
||||
CONECT 6 8 0 0 0 NONE 34
|
||||
CONECT 7 9 13 5 0 NONE 35
|
||||
CONECT 8 12 6 13 0 NONE 36
|
||||
CONECT 9 10 7 14 0 NONE 37
|
||||
CONECT 10 9 12 11 0 NONE 38
|
||||
CONECT 11 10 1 0 0 NONE 39
|
||||
CONECT 12 10 8 3 0 NONE 40
|
||||
CONECT 13 7 4 8 0 NONE 41
|
||||
CONECT 14 9 1 2 0 NONE 42
|
||||
END NONE 43
|
||||
|
@ -0,0 +1,237 @@
|
||||
ORIGX1 1.000000 0.000000 0.000000 0.00000
|
||||
ORIGX2 0.000000 1.000000 0.000000 0.00000
|
||||
ORIGX3 0.000000 0.000000 1.000000 0.00000
|
||||
SCALE1 0.100000 0.000000 0.000000 0.00000
|
||||
SCALE2 0.000000 0.100000 0.000000 0.00000
|
||||
SCALE3 0.000000 0.000000 0.100000 0.00000
|
||||
ATOM 1 C 1 -7.323 0.716 -5.120 1.00 0.00
|
||||
ATOM 2 C 1 -8.580 0.025 -4.537 1.00 0.00
|
||||
ATOM 3 C 1 -9.814 0.931 -4.416 1.00 0.00
|
||||
ATOM 4 C 1 -9.476 2.171 -3.582 1.00 0.00
|
||||
ATOM 5 O 1 -10.603 3.009 -3.488 1.00 0.00
|
||||
ATOM 6 C 1 -7.105 2.022 -4.368 1.00 0.00
|
||||
ATOM 7 C 1 -8.298 2.936 -4.191 1.00 0.00
|
||||
ATOM 8 H 1 -9.230 1.870 -2.536 1.00 0.00
|
||||
ATOM 9 H 1 -10.862 3.297 -4.348 1.00 0.00
|
||||
ATOM 10 H 1 -10.173 1.239 -5.425 1.00 0.00
|
||||
ATOM 11 H 1 -10.653 0.372 -3.935 1.00 0.00
|
||||
ATOM 12 C 1 -5.905 2.409 -3.906 1.00 0.00
|
||||
ATOM 13 C 1 -4.641 1.613 -4.039 1.00 0.00
|
||||
ATOM 14 H 1 -8.856 -0.863 -5.151 1.00 0.00
|
||||
ATOM 15 H 1 -8.349 -0.350 -3.512 1.00 0.00
|
||||
ATOM 16 H 1 -8.053 3.806 -3.539 1.00 0.00
|
||||
ATOM 17 H 1 -8.589 3.360 -5.178 1.00 0.00
|
||||
ATOM 18 C 1 -7.556 1.063 -6.606 1.00 0.00
|
||||
ATOM 19 H 1 -6.656 1.519 -7.073 1.00 0.00
|
||||
ATOM 20 H 1 -7.847 0.176 -7.211 1.00 0.00
|
||||
ATOM 21 H 1 -8.382 1.793 -6.753 1.00 0.00
|
||||
ATOM 22 C 1 -6.098 -0.229 -4.938 1.00 0.00
|
||||
ATOM 23 C 1 -4.758 0.515 -5.105 1.00 0.00
|
||||
ATOM 24 H 1 -3.807 2.303 -4.306 1.00 0.00
|
||||
ATOM 25 H 1 -4.416 1.181 -3.036 1.00 0.00
|
||||
ATOM 26 H 1 -6.101 -0.569 -3.874 1.00 0.00
|
||||
ATOM 27 H 1 -4.726 1.004 -6.104 1.00 0.00
|
||||
ATOM 28 C 1 -6.149 -1.518 -5.786 1.00 0.00
|
||||
ATOM 29 C 1 -3.583 -0.466 -4.987 1.00 0.00
|
||||
ATOM 30 C 1 -3.610 -1.635 -5.997 1.00 0.00
|
||||
ATOM 31 C 1 -4.900 -2.410 -5.665 1.00 0.00
|
||||
ATOM 32 H 1 -7.038 -2.128 -5.500 1.00 0.00
|
||||
ATOM 33 H 1 -6.283 -1.269 -6.861 1.00 0.00
|
||||
ATOM 34 H 1 -4.850 -2.821 -4.629 1.00 0.00
|
||||
ATOM 35 H 1 -5.024 -3.287 -6.338 1.00 0.00
|
||||
ATOM 36 H 1 -3.640 -0.901 -3.959 1.00 0.00
|
||||
ATOM 37 C 1 -3.594 -1.172 -7.468 1.00 0.00
|
||||
ATOM 38 H 1 -3.716 -2.030 -8.165 1.00 0.00
|
||||
ATOM 39 H 1 -4.409 -0.460 -7.718 1.00 0.00
|
||||
ATOM 40 H 1 -2.644 -0.664 -7.746 1.00 0.00
|
||||
ATOM 41 C 1 -2.273 -2.341 -5.642 1.00 0.00
|
||||
ATOM 42 C 1 -1.314 -1.155 -5.356 1.00 0.00
|
||||
ATOM 43 C 1 -2.169 0.102 -5.114 1.00 0.00
|
||||
ATOM 44 H 1 -0.681 -1.369 -4.463 1.00 0.00
|
||||
ATOM 45 H 1 -0.630 -0.965 -6.217 1.00 0.00
|
||||
ATOM 46 H 1 -2.116 0.800 -5.982 1.00 0.00
|
||||
ATOM 47 H 1 -1.847 0.664 -4.206 1.00 0.00
|
||||
ATOM 48 H 1 -2.438 -2.878 -4.677 1.00 0.00
|
||||
ATOM 49 C 1 -1.661 -3.375 -6.619 1.00 0.00
|
||||
ATOM 50 C 1 -2.627 -4.529 -6.939 1.00 0.00
|
||||
ATOM 51 C 1 -0.337 -3.949 -6.059 1.00 0.00
|
||||
ATOM 52 C 1 0.515 -4.714 -7.088 1.00 0.00
|
||||
ATOM 53 C 1 1.887 -5.111 -6.518 1.00 0.00
|
||||
ATOM 54 C 1 2.733 -5.984 -7.466 1.00 0.00
|
||||
ATOM 55 C 1 4.014 -6.450 -6.753 1.00 0.00
|
||||
ATOM 56 C 1 3.101 -5.250 -8.766 1.00 0.00
|
||||
ATOM 57 H 1 -2.156 -5.315 -7.569 1.00 0.00
|
||||
ATOM 58 H 1 -2.994 -5.018 -6.008 1.00 0.00
|
||||
ATOM 59 H 1 -3.504 -4.190 -7.530 1.00 0.00
|
||||
ATOM 60 H 1 0.302 -3.122 -5.677 1.00 0.00
|
||||
ATOM 61 H 1 -0.560 -4.605 -5.185 1.00 0.00
|
||||
ATOM 62 H 1 -0.009 -5.640 -7.418 1.00 0.00
|
||||
ATOM 63 H 1 0.654 -4.067 -7.985 1.00 0.00
|
||||
ATOM 64 H 1 4.625 -7.113 -7.409 1.00 0.00
|
||||
ATOM 65 H 1 4.650 -5.583 -6.461 1.00 0.00
|
||||
ATOM 66 H 1 3.779 -7.028 -5.830 1.00 0.00
|
||||
ATOM 67 H 1 3.761 -5.877 -9.409 1.00 0.00
|
||||
ATOM 68 H 1 2.201 -5.009 -9.377 1.00 0.00
|
||||
ATOM 69 H 1 3.639 -4.299 -8.553 1.00 0.00
|
||||
ATOM 70 H 1 2.141 -6.894 -7.733 1.00 0.00
|
||||
ATOM 71 H 1 2.463 -4.192 -6.255 1.00 0.00
|
||||
ATOM 72 H 1 1.720 -5.673 -5.569 1.00 0.00
|
||||
ATOM 73 H 1 -1.419 -2.850 -7.574 1.00 0.00
|
||||
ATOM 74 H 1 -5.813 3.367 -3.367 1.00 0.00
|
||||
TER 75
|
||||
CONECT 1 2
|
||||
CONECT 2 1
|
||||
CONECT 2 3
|
||||
CONECT 3 2
|
||||
CONECT 3 4
|
||||
CONECT 4 3
|
||||
CONECT 4 5
|
||||
CONECT 5 4
|
||||
CONECT 1 6
|
||||
CONECT 6 1
|
||||
CONECT 6 7
|
||||
CONECT 7 6
|
||||
CONECT 7 4
|
||||
CONECT 4 7
|
||||
CONECT 4 8
|
||||
CONECT 8 4
|
||||
CONECT 5 9
|
||||
CONECT 9 5
|
||||
CONECT 3 10
|
||||
CONECT 10 3
|
||||
CONECT 3 11
|
||||
CONECT 11 3
|
||||
CONECT 6 12
|
||||
CONECT 12 6
|
||||
CONECT 12 13
|
||||
CONECT 13 12
|
||||
CONECT 2 14
|
||||
CONECT 14 2
|
||||
CONECT 2 15
|
||||
CONECT 15 2
|
||||
CONECT 7 16
|
||||
CONECT 16 7
|
||||
CONECT 7 17
|
||||
CONECT 17 7
|
||||
CONECT 1 18
|
||||
CONECT 18 1
|
||||
CONECT 18 19
|
||||
CONECT 19 18
|
||||
CONECT 18 20
|
||||
CONECT 20 18
|
||||
CONECT 18 21
|
||||
CONECT 21 18
|
||||
CONECT 1 22
|
||||
CONECT 22 1
|
||||
CONECT 22 23
|
||||
CONECT 23 22
|
||||
CONECT 23 13
|
||||
CONECT 13 23
|
||||
CONECT 13 24
|
||||
CONECT 24 13
|
||||
CONECT 13 25
|
||||
CONECT 25 13
|
||||
CONECT 22 26
|
||||
CONECT 26 22
|
||||
CONECT 23 27
|
||||
CONECT 27 23
|
||||
CONECT 22 28
|
||||
CONECT 28 22
|
||||
CONECT 23 29
|
||||
CONECT 29 23
|
||||
CONECT 29 30
|
||||
CONECT 30 29
|
||||
CONECT 28 31
|
||||
CONECT 31 28
|
||||
CONECT 31 30
|
||||
CONECT 30 31
|
||||
CONECT 28 32
|
||||
CONECT 32 28
|
||||
CONECT 28 33
|
||||
CONECT 33 28
|
||||
CONECT 31 34
|
||||
CONECT 34 31
|
||||
CONECT 31 35
|
||||
CONECT 35 31
|
||||
CONECT 29 36
|
||||
CONECT 36 29
|
||||
CONECT 30 37
|
||||
CONECT 37 30
|
||||
CONECT 37 38
|
||||
CONECT 38 37
|
||||
CONECT 37 39
|
||||
CONECT 39 37
|
||||
CONECT 37 40
|
||||
CONECT 40 37
|
||||
CONECT 30 41
|
||||
CONECT 41 30
|
||||
CONECT 41 42
|
||||
CONECT 42 41
|
||||
CONECT 42 43
|
||||
CONECT 43 42
|
||||
CONECT 43 29
|
||||
CONECT 29 43
|
||||
CONECT 42 44
|
||||
CONECT 44 42
|
||||
CONECT 42 45
|
||||
CONECT 45 42
|
||||
CONECT 43 46
|
||||
CONECT 46 43
|
||||
CONECT 43 47
|
||||
CONECT 47 43
|
||||
CONECT 41 48
|
||||
CONECT 48 41
|
||||
CONECT 41 49
|
||||
CONECT 49 41
|
||||
CONECT 49 50
|
||||
CONECT 50 49
|
||||
CONECT 49 51
|
||||
CONECT 51 49
|
||||
CONECT 51 52
|
||||
CONECT 52 51
|
||||
CONECT 52 53
|
||||
CONECT 53 52
|
||||
CONECT 53 54
|
||||
CONECT 54 53
|
||||
CONECT 54 55
|
||||
CONECT 55 54
|
||||
CONECT 54 56
|
||||
CONECT 56 54
|
||||
CONECT 50 57
|
||||
CONECT 57 50
|
||||
CONECT 50 58
|
||||
CONECT 58 50
|
||||
CONECT 50 59
|
||||
CONECT 59 50
|
||||
CONECT 51 60
|
||||
CONECT 60 51
|
||||
CONECT 51 61
|
||||
CONECT 61 51
|
||||
CONECT 52 62
|
||||
CONECT 62 52
|
||||
CONECT 52 63
|
||||
CONECT 63 52
|
||||
CONECT 55 64
|
||||
CONECT 64 55
|
||||
CONECT 55 65
|
||||
CONECT 65 55
|
||||
CONECT 55 66
|
||||
CONECT 66 55
|
||||
CONECT 56 67
|
||||
CONECT 67 56
|
||||
CONECT 56 68
|
||||
CONECT 68 56
|
||||
CONECT 56 69
|
||||
CONECT 69 56
|
||||
CONECT 54 70
|
||||
CONECT 70 54
|
||||
CONECT 53 71
|
||||
CONECT 71 53
|
||||
CONECT 53 72
|
||||
CONECT 72 53
|
||||
CONECT 49 73
|
||||
CONECT 73 49
|
||||
CONECT 12 74
|
||||
CONECT 74 12
|
||||
MASTER 0 0 0 0 0 0 0 6 74 1 154 0
|
||||
END
|
@ -0,0 +1,119 @@
|
||||
COMPND
|
||||
REMARK 1 PDB to MMOD atom-numbering translation table; the mmod numbers
|
||||
REMARK 1 pertain to the .dat file from which this file was created,
|
||||
REMARK 1 not to one created from this file:
|
||||
REMARK 1 PDB: 1 2 3 4 5 6 7 8 9
|
||||
REMARK 1 MMOD: 1 2 3 4 5 6 7 8 19 /
|
||||
REMARK 1 PDB: 10 11 12 13 14 15 16 17 18
|
||||
REMARK 1 MMOD: 23 24 25 26 30 31 32 33 34 /
|
||||
REMARK 1 PDB: 19 20 21 22 23 24 25 26 27
|
||||
REMARK 1 MMOD: 35 36 37 38 9 10 11 12 13 /
|
||||
REMARK 1 PDB: 28 29 30 31 32 33 34 35 36
|
||||
REMARK 1 MMOD: 14 15 16 17 18 20 21 22 27 /
|
||||
REMARK 1 PDB: 37 38 39 40 41 42 43
|
||||
REMARK 1 MMOD: 28 29 39 40 41 42 43 /
|
||||
HETATM 1 C01 UNK 0 -0.579 -1.681 0.616 0.00 0.00 0
|
||||
HETATM 2 C02 UNK 0 -1.566 0.560 -0.170 0.04 0.04 0
|
||||
HETATM 3 C03 UNK 0 -1.162 1.032 1.249 0.01 0.01 0
|
||||
HETATM 4 C04 UNK 0 -2.199 0.552 2.293 0.00 0.00 0
|
||||
HETATM 5 C05 UNK 0 -1.649 -0.811 2.760 0.00 0.00 0
|
||||
HETATM 6 C06 UNK 0 -0.340 -0.968 1.960 0.01 0.01 0
|
||||
HETATM 7 N07 UNK 0 0.044 0.417 1.782 0.19 0.19 0
|
||||
HETATM 8 C08 UNK 0 -1.653 -0.989 -0.246 0.07 0.07 0
|
||||
HETATM 9 C19 UNK 0 1.272 0.616 1.044 0.01 0.01 0
|
||||
HETATM 10 C23 UNK 0 -0.901 1.274 -1.354 0.38 0.38 0
|
||||
HETATM 11 O24 UNK 0 -0.195 2.368 -0.946 0.59 0.59 0
|
||||
HETATM 12 O25 UNK 0 -1.037 0.929 -2.512 -0.45 -0.45 0
|
||||
HETATM 13 C26 UNK 0 0.440 3.093 -1.986 0.07 0.07 0
|
||||
HETATM 14 O30 UNK 0 -1.609 -1.430 -1.593 0.59 0.59 0
|
||||
HETATM 15 C31 UNK 0 -1.789 -2.754 -1.882 0.42 0.42 0
|
||||
HETATM 16 O32 UNK 0 -2.125 -3.580 -1.053 -0.45 -0.45 0
|
||||
HETATM 17 C33 UNK 0 -1.523 -3.209 -3.279 0.00 0.00 0
|
||||
HETATM 18 C34 UNK 0 -0.997 -2.329 -4.230 0.00 0.00 0
|
||||
HETATM 19 C35 UNK 0 -0.765 -2.755 -5.540 0.00 0.00 0
|
||||
HETATM 20 C36 UNK 0 -1.059 -4.064 -5.914 0.00 0.00 0
|
||||
HETATM 21 C37 UNK 0 -1.581 -4.946 -4.971 0.00 0.00 0
|
||||
HETATM 22 C38 UNK 0 -1.813 -4.523 -3.662 0.00 0.00 0
|
||||
HETATM 23 H09 UNK 0 -0.884 -2.728 0.852 0.00 0.00 0
|
||||
HETATM 24 H10 UNK 0 0.374 -1.778 0.044 0.00 0.00 0
|
||||
HETATM 25 H11 UNK 0 -2.605 0.931 -0.328 0.00 0.00 0
|
||||
HETATM 26 H12 UNK 0 -1.090 2.146 1.298 0.00 0.00 0
|
||||
HETATM 27 H13 UNK 0 -2.229 1.262 3.154 0.00 0.00 0
|
||||
HETATM 28 H14 UNK 0 -3.233 0.480 1.883 0.00 0.00 0
|
||||
HETATM 29 H15 UNK 0 -1.434 -0.778 3.855 0.00 0.00 0
|
||||
HETATM 30 H16 UNK 0 -2.361 -1.651 2.584 0.00 0.00 0
|
||||
HETATM 31 H17 UNK 0 0.429 -1.522 2.552 0.00 0.00 0
|
||||
HETATM 32 H18 UNK 0 -2.651 -1.286 0.167 0.00 0.00 0
|
||||
HETATM 33 H20 UNK 0 1.203 0.272 -0.011 0.00 0.00 0
|
||||
HETATM 34 H21 UNK 0 1.546 1.695 1.056 0.00 0.00 0
|
||||
HETATM 35 H22 UNK 0 2.105 0.067 1.538 0.00 0.00 0
|
||||
HETATM 36 H27 UNK 0 1.178 3.787 -1.521 0.00 0.00 0
|
||||
HETATM 37 H28 UNK 0 0.992 2.401 -2.667 0.00 0.00 0
|
||||
HETATM 38 H29 UNK 0 -0.320 3.686 -2.550 0.00 0.00 0
|
||||
HETATM 39 H39 UNK 0 -0.751 -1.289 -3.968 0.00 0.00 0
|
||||
HETATM 40 H40 UNK 0 -0.350 -2.053 -6.284 0.00 0.00 0
|
||||
HETATM 41 H41 UNK 0 -0.880 -4.399 -6.951 0.00 0.00 0
|
||||
HETATM 42 H42 UNK 0 -1.815 -5.985 -5.264 0.00 0.00 0
|
||||
HETATM 43 H43 UNK 0 -2.228 -5.248 -2.942 0.00 0.00 0
|
||||
CONECT 1 6 8 23 24
|
||||
CONECT 2 3 8 25 10
|
||||
CONECT 3 2 4 7 26
|
||||
CONECT 4 3 5 27 28
|
||||
CONECT 5 4 6 29 30
|
||||
CONECT 6 5 1 7 31
|
||||
CONECT 7 6 3 9
|
||||
CONECT 8 2 1 32 14
|
||||
CONECT 9 7 33 34 35
|
||||
CONECT 10 11 2
|
||||
CONECT 10 12
|
||||
CONECT 10 12
|
||||
CONECT 11 10 13
|
||||
CONECT 12 10
|
||||
CONECT 12 10
|
||||
CONECT 13 11 36 37 38
|
||||
CONECT 14 8 15
|
||||
CONECT 15 14 17
|
||||
CONECT 15 16
|
||||
CONECT 15 16
|
||||
CONECT 16 15
|
||||
CONECT 16 15
|
||||
CONECT 17 22 15
|
||||
CONECT 17 18
|
||||
CONECT 17 18
|
||||
CONECT 18 19 39
|
||||
CONECT 18 17
|
||||
CONECT 18 17
|
||||
CONECT 19 18 40
|
||||
CONECT 19 20
|
||||
CONECT 19 20
|
||||
CONECT 20 21 41
|
||||
CONECT 20 19
|
||||
CONECT 20 19
|
||||
CONECT 21 20 42
|
||||
CONECT 21 22
|
||||
CONECT 21 22
|
||||
CONECT 22 17 43
|
||||
CONECT 22 21
|
||||
CONECT 22 21
|
||||
CONECT 23 1
|
||||
CONECT 24 1
|
||||
CONECT 25 2
|
||||
CONECT 26 3
|
||||
CONECT 27 4
|
||||
CONECT 28 4
|
||||
CONECT 29 5
|
||||
CONECT 30 5
|
||||
CONECT 31 6
|
||||
CONECT 32 8
|
||||
CONECT 33 9
|
||||
CONECT 34 9
|
||||
CONECT 35 9
|
||||
CONECT 36 13
|
||||
CONECT 37 13
|
||||
CONECT 38 13
|
||||
CONECT 39 18
|
||||
CONECT 40 19
|
||||
CONECT 41 20
|
||||
CONECT 42 21
|
||||
CONECT 43 22
|
||||
END
|
@ -0,0 +1,155 @@
|
||||
HEADER MOLECULE
|
||||
COMPND COPPER, MULTILAYER
|
||||
AUTHOR A. W. MAVERICK
|
||||
ATOM 1 CU UNK 1 -1.278 -2.214 -6.261 1.00 0.00
|
||||
ATOM 2 CU UNK 1 1.278 -2.214 -6.261 1.00 0.00
|
||||
ATOM 3 CU UNK 1 0.000 0.000 -6.261 1.00 0.00
|
||||
ATOM 4 CU UNK 1 2.556 0.000 -6.261 1.00 0.00
|
||||
ATOM 5 CU UNK 1 1.278 2.214 -6.261 1.00 0.00
|
||||
ATOM 6 CU UNK 1 -1.278 2.214 -6.261 1.00 0.00
|
||||
ATOM 7 CU UNK 1 -2.556 0.000 -6.261 1.00 0.00
|
||||
ATOM 8 CU UNK 1 0.000 -1.476 -4.174 1.00 0.00
|
||||
ATOM 9 CU UNK 1 2.556 -1.476 -4.174 1.00 0.00
|
||||
ATOM 10 CU UNK 1 1.278 0.738 -4.174 1.00 0.00
|
||||
ATOM 11 CU UNK 1 -1.278 0.738 -4.174 1.00 0.00
|
||||
ATOM 12 CU UNK 1 0.000 2.951 -4.174 1.00 0.00
|
||||
ATOM 13 CU UNK 1 -2.556 -1.476 -4.174 1.00 0.00
|
||||
ATOM 14 CU UNK 1 -1.278 -0.738 -2.087 1.00 0.00
|
||||
ATOM 15 CU UNK 1 -2.556 1.476 -2.087 1.00 0.00
|
||||
ATOM 16 CU UNK 1 0.000 1.476 -2.087 1.00 0.00
|
||||
ATOM 17 CU UNK 1 1.278 -0.738 -2.087 1.00 0.00
|
||||
ATOM 18 CU UNK 1 2.556 1.476 -2.087 1.00 0.00
|
||||
ATOM 19 CU UNK 1 0.000 -2.951 -2.087 1.00 0.00
|
||||
ATOM 20 CU UNK 1 -1.278 -2.214 0.000 1.00 0.00
|
||||
ATOM 21 CU UNK 1 1.278 -2.214 0.000 1.00 0.00
|
||||
ATOM 22 CU UNK 1 0.000 0.000 0.000 1.00 0.00
|
||||
ATOM 23 CU UNK 1 2.556 0.000 0.000 1.00 0.00
|
||||
ATOM 24 CU UNK 1 1.278 2.214 0.000 1.00 0.00
|
||||
ATOM 25 CU UNK 1 -1.278 2.214 0.000 1.00 0.00
|
||||
ATOM 26 CU UNK 1 -2.556 0.000 0.000 1.00 0.00
|
||||
ATOM 27 CU UNK 1 0.000 -1.476 2.087 1.00 0.00
|
||||
ATOM 28 CU UNK 1 2.556 -1.476 2.087 1.00 0.00
|
||||
ATOM 29 CU UNK 1 1.278 0.738 2.087 1.00 0.00
|
||||
ATOM 30 CU UNK 1 -1.278 0.738 2.087 1.00 0.00
|
||||
ATOM 31 CU UNK 1 0.000 2.951 2.087 1.00 0.00
|
||||
ATOM 32 CU UNK 1 -2.556 -1.476 2.087 1.00 0.00
|
||||
ATOM 33 CU UNK 1 -1.278 -0.738 4.174 1.00 0.00
|
||||
ATOM 34 CU UNK 1 -2.556 1.476 4.174 1.00 0.00
|
||||
ATOM 35 CU UNK 1 0.000 1.476 4.174 1.00 0.00
|
||||
ATOM 36 CU UNK 1 1.278 -0.738 4.174 1.00 0.00
|
||||
ATOM 37 CU UNK 1 2.556 1.476 4.174 1.00 0.00
|
||||
ATOM 38 CU UNK 1 0.000 -2.951 4.174 1.00 0.00
|
||||
ATOM 39 CU UNK 1 -1.278 -2.214 6.261 1.00 0.00
|
||||
ATOM 40 CU UNK 1 1.278 -2.214 6.261 1.00 0.00
|
||||
ATOM 41 CU UNK 1 0.000 0.000 6.261 1.00 0.00
|
||||
ATOM 42 CU UNK 1 2.556 0.000 6.261 1.00 0.00
|
||||
ATOM 43 CU UNK 1 1.278 2.214 6.261 1.00 0.00
|
||||
ATOM 44 CU UNK 1 -1.278 2.214 6.261 1.00 0.00
|
||||
ATOM 45 CU UNK 1 -2.556 0.000 6.261 1.00 0.00
|
||||
CONECT 1 13
|
||||
CONECT 1 2 3 7 8
|
||||
CONECT 2 9
|
||||
CONECT 2 1 3 4 8
|
||||
CONECT 3 1 2 4 5
|
||||
CONECT 3 6 7 8 10
|
||||
CONECT 3 11
|
||||
CONECT 4 10
|
||||
CONECT 4 2 3 5 9
|
||||
CONECT 5 3 4 6 10
|
||||
CONECT 5 12
|
||||
CONECT 6 3 5 7 11
|
||||
CONECT 6 12
|
||||
CONECT 7 1 3 6 11
|
||||
CONECT 7 13
|
||||
CONECT 8 1 2 3 9
|
||||
CONECT 8 17 19
|
||||
CONECT 8 10 11 13 14
|
||||
CONECT 9 2 4 8 10
|
||||
CONECT 9 17
|
||||
CONECT 10 17 18
|
||||
CONECT 10 3 4 5 8
|
||||
CONECT 10 9 11 12 16
|
||||
CONECT 11 10 12 13 14
|
||||
CONECT 11 3 6 7 8
|
||||
CONECT 11 15 16
|
||||
CONECT 12 16
|
||||
CONECT 12 5 6 10 11
|
||||
CONECT 13 14
|
||||
CONECT 13 1 7 8 11
|
||||
CONECT 14 22 26
|
||||
CONECT 14 8 11 13 15
|
||||
CONECT 14 16 17 19 20
|
||||
CONECT 15 11 14 16 25
|
||||
CONECT 15 26
|
||||
CONECT 16 24 25
|
||||
CONECT 16 10 11 12 14
|
||||
CONECT 16 15 17 18 22
|
||||
CONECT 17 16 18 19 21
|
||||
CONECT 17 8 9 10 14
|
||||
CONECT 17 22 23
|
||||
CONECT 18 24
|
||||
CONECT 18 10 16 17 23
|
||||
CONECT 19 21
|
||||
CONECT 19 8 14 17 20
|
||||
CONECT 20 14 19 21 22
|
||||
CONECT 20 26 27 32
|
||||
CONECT 21 17 19 20 22
|
||||
CONECT 21 23 27 28
|
||||
CONECT 22 26 27 29 30
|
||||
CONECT 22 21 23 24 25
|
||||
CONECT 22 14 16 17 20
|
||||
CONECT 23 17 18 21 22
|
||||
CONECT 23 24 28 29
|
||||
CONECT 24 25 29 31
|
||||
CONECT 24 16 18 22 23
|
||||
CONECT 25 15 16 22 24
|
||||
CONECT 25 26 30 31
|
||||
CONECT 26 14 15 20 22
|
||||
CONECT 26 25 30 32
|
||||
CONECT 27 36 38
|
||||
CONECT 27 29 30 32 33
|
||||
CONECT 27 20 21 22 28
|
||||
CONECT 28 21 23 27 29
|
||||
CONECT 28 36
|
||||
CONECT 29 36 37
|
||||
CONECT 29 28 30 31 35
|
||||
CONECT 29 22 23 24 27
|
||||
CONECT 30 29 31 32 33
|
||||
CONECT 30 34 35
|
||||
CONECT 30 22 25 26 27
|
||||
CONECT 31 35
|
||||
CONECT 31 24 25 29 30
|
||||
CONECT 32 33
|
||||
CONECT 32 20 26 27 30
|
||||
CONECT 33 35 36 38 39
|
||||
CONECT 33 41 45
|
||||
CONECT 33 27 30 32 34
|
||||
CONECT 34 45
|
||||
CONECT 34 30 33 35 44
|
||||
CONECT 35 29 30 31 33
|
||||
CONECT 35 34 36 37 41
|
||||
CONECT 35 43 44
|
||||
CONECT 36 27 28 29 33
|
||||
CONECT 36 35 37 38 40
|
||||
CONECT 36 41 42
|
||||
CONECT 37 43
|
||||
CONECT 37 29 35 36 42
|
||||
CONECT 38 40
|
||||
CONECT 38 27 33 36 39
|
||||
CONECT 39 33 38 40 41
|
||||
CONECT 39 45
|
||||
CONECT 40 36 38 39 41
|
||||
CONECT 40 42
|
||||
CONECT 41 33 35 36 39
|
||||
CONECT 41 45
|
||||
CONECT 41 40 42 43 44
|
||||
CONECT 42 36 37 40 41
|
||||
CONECT 42 43
|
||||
CONECT 43 35 37 41 42
|
||||
CONECT 43 44
|
||||
CONECT 44 34 35 41 43
|
||||
CONECT 44 45
|
||||
CONECT 45 33 34 39 41
|
||||
CONECT 45 44
|
||||
MASTER 0 0 0 0 0 0 0 0 45 0 45 0
|
||||
END
|
@ -0,0 +1,30 @@
|
||||
HEADER NONAME 23-Apr-10 NONE 1
|
||||
TITLE NONE 2
|
||||
AUTHOR Chemical Structure Services at http://cactus.nci.nih.gov NONE 3
|
||||
REVDAT 1 23-Apr-10 0 NONE 4
|
||||
ATOM 1 C 0 0.414 0.765 0.999 0.00 0.00 C+0
|
||||
ATOM 2 C 0 0.414 -0.765 0.999 0.00 0.00 C+0
|
||||
ATOM 3 C 0 0.999 0.765 -0.414 0.00 0.00 C+0
|
||||
ATOM 4 C 0 -1.000 0.765 0.414 0.00 0.00 C+0
|
||||
ATOM 5 C 0 0.999 -0.765 -0.414 0.00 0.00 C+0
|
||||
ATOM 6 C 0 -1.000 -0.765 0.414 0.00 0.00 C+0
|
||||
ATOM 7 C 0 -0.414 0.765 -1.000 0.00 0.00 C+0
|
||||
ATOM 8 C 0 -0.414 -0.765 -1.000 0.00 0.00 C+0
|
||||
ATOM 9 H 0 0.756 1.394 1.822 0.00 0.00 H+0
|
||||
ATOM 10 H 0 0.756 -1.394 1.822 0.00 0.00 H+0
|
||||
ATOM 11 H 0 1.823 1.394 -0.754 0.00 0.00 H+0
|
||||
ATOM 12 H 0 -1.822 1.394 0.756 0.00 0.00 H+0
|
||||
ATOM 13 H 0 1.823 -1.394 -0.754 0.00 0.00 H+0
|
||||
ATOM 14 H 0 -1.822 -1.394 0.756 0.00 0.00 H+0
|
||||
ATOM 15 H 0 -0.754 1.396 -1.821 0.00 0.00 H+0
|
||||
ATOM 16 H 0 -0.754 -1.396 -1.821 0.00 0.00 H+0
|
||||
CONECT 1 2 3 4 9 NONE 21
|
||||
CONECT 2 1 5 6 10 NONE 22
|
||||
CONECT 3 1 5 7 11 NONE 23
|
||||
CONECT 4 1 6 7 12 NONE 24
|
||||
CONECT 5 2 3 8 13 NONE 25
|
||||
CONECT 6 2 4 8 14 NONE 26
|
||||
CONECT 7 3 4 8 15 NONE 27
|
||||
CONECT 8 5 6 7 16 NONE 28
|
||||
END NONE 29
|
||||
|
@ -0,0 +1,665 @@
|
||||
HEADER
|
||||
REMARK Spartan exported Fri Jan 30 16:05:42 1998
|
||||
HETATM 1 C UNK 0001 1.339 5.378 -4.149
|
||||
HETATM 2 C UNK 0001 -1.079 1.746 -3.946
|
||||
HETATM 3 C UNK 0001 1.441 1.816 -3.988
|
||||
HETATM 4 C UNK 0001 0.149 3.619 -2.788
|
||||
HETATM 5 C UNK 0001 -1.023 -0.984 -5.086
|
||||
HETATM 6 C UNK 0001 0.206 0.890 -3.927
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
HETATM 283 C UNK 0001 5.409 0.540 4.847
|
||||
HETATM 284 C UNK 0001 5.466 -2.188 3.707
|
||||
HETATM 285 C UNK 0001 4.276 -3.947 5.068
|
||||
HETATM 286 C UNK 0001 5.505 -2.074 6.227
|
||||
HETATM 287 C UNK 0001 4.321 -4.780 6.368
|
||||
HETATM 288 C UNK 0001 5.550 -2.907 7.526
|
||||
HETATM 289 C UNK 0001 5.511 -3.022 5.007
|
||||
HETATM 290 C UNK 0001 1.533 5.950 8.448
|
||||
HETATM 291 C UNK 0001 2.780 4.980 5.948
|
||||
HETATM 292 C UNK 0001 1.590 3.221 7.309
|
||||
HETATM 293 C UNK 0001 4.111 3.291 7.267
|
||||
HETATM 294 C UNK 0001 2.819 5.094 8.468
|
||||
HETATM 295 C UNK 0001 1.635 2.388 8.608
|
||||
HETATM 296 C UNK 0001 4.155 2.458 8.566
|
||||
HETATM 297 C UNK 0001 2.864 4.261 9.767
|
||||
HETATM 298 C UNK 0001 2.825 4.146 7.248
|
||||
HETATM 299 C UNK 0001 2.882 1.418 6.108
|
||||
HETATM 300 C UNK 0001 1.691 -0.341 7.469
|
||||
HETATM 301 C UNK 0001 4.213 -0.271 7.427
|
||||
HETATM 302 C UNK 0001 2.921 1.533 8.628
|
||||
HETATM 303 C UNK 0001 1.737 -1.174 8.769
|
||||
HETATM 304 C UNK 0001 4.257 -1.104 8.727
|
||||
HETATM 305 C UNK 0001 2.966 0.699 9.927
|
||||
HETATM 306 C UNK 0001 2.927 0.585 7.408
|
||||
HETATM 307 C UNK 0001 2.984 -2.144 6.268
|
||||
HETATM 308 C UNK 0001 1.793 -3.903 7.630
|
||||
HETATM 309 C UNK 0001 4.315 -3.833 7.588
|
||||
HETATM 310 C UNK 0001 3.023 -2.029 8.788
|
||||
HETATM 311 C UNK 0001 1.839 -4.736 8.929
|
||||
HETATM 312 C UNK 0001 3.067 -2.863 10.087
|
||||
HETATM 313 C UNK 0001 3.029 -2.977 7.568
|
||||
HETATM 314 C UNK 0001 0.298 5.024 8.509
|
||||
HETATM 315 C UNK 0001 -0.893 3.265 9.870
|
||||
HETATM 316 C UNK 0001 1.629 3.335 9.828
|
||||
HETATM 317 C UNK 0001 -0.847 2.432 11.170
|
||||
HETATM 318 C UNK 0001 1.673 2.503 11.128
|
||||
HETATM 319 C UNK 0001 0.343 4.191 9.809
|
||||
HETATM 320 C UNK 0001 0.400 1.462 8.669
|
||||
HETATM 321 C UNK 0001 -0.791 -0.297 10.031
|
||||
HETATM 322 C UNK 0001 1.731 -0.227 9.989
|
||||
HETATM 323 C UNK 0001 0.439 1.577 11.189
|
||||
HETATM 324 C UNK 0001 -0.745 -1.130 11.330
|
||||
HETATM 325 C UNK 0001 1.775 -1.059 11.288
|
||||
HETATM 326 C UNK 0001 0.445 0.629 9.970
|
||||
HETATM 327 C UNK 0001 0.502 -2.100 8.830
|
||||
HETATM 328 C UNK 0001 -0.689 -3.859 10.191
|
||||
HETATM 329 C UNK 0001 1.833 -3.789 10.149
|
||||
HETATM 330 C UNK 0001 0.540 -1.985 11.350
|
||||
HETATM 331 C UNK 0001 0.546 -2.933 10.130
|
||||
CONECT 1 66
|
||||
CONECT 2 6 16 22
|
||||
CONECT 3 6 67 74
|
||||
CONECT 4 16 67 90
|
||||
CONECT 5 7
|
||||
CONECT 6 2 3 9
|
||||
CONECT 7 5 11 24 30
|
||||
CONECT 8 11 75 82
|
||||
CONECT 9 6 24 75 98
|
||||
CONECT 10 12
|
||||
CONECT 11 7 8 13
|
||||
CONECT 12 10 32
|
||||
CONECT 13 11 32 83 106
|
||||
CONECT 14 17 90
|
||||
CONECT 15 18 21
|
||||
CONECT 16 2 4 19 21
|
||||
CONECT 17 14 20 21
|
||||
CONECT 18 15 25 40 46
|
||||
CONECT 19 16 25 91 98
|
||||
CONECT 20 17 40 91 116
|
||||
CONECT 21 15 16 17
|
||||
CONECT 22 2 29
|
||||
CONECT 23 26 29
|
||||
CONECT 24 7 9 27 29
|
||||
CONECT 25 18 19 28 29
|
||||
CONECT 26 23 33 48 54
|
||||
CONECT 27 24 33 99 106
|
||||
CONECT 28 25 48 99 124
|
||||
CONECT 29 22 23 24 25
|
||||
CONECT 30 7 37
|
||||
CONECT 31 34 37
|
||||
CONECT 32 12 13 35 37
|
||||
CONECT 33 26 27 36 37
|
||||
CONECT 34 31 55
|
||||
CONECT 35 32 107
|
||||
CONECT 36 33 55 107 132
|
||||
CONECT 37 30 31 32 33
|
||||
CONECT 38 41 116
|
||||
CONECT 39 42 45
|
||||
CONECT 40 18 20 43 45
|
||||
CONECT 41 38 44 45
|
||||
CONECT 42 39 49 60
|
||||
CONECT 43 40 49 117 124
|
||||
CONECT 44 41 60 117 141
|
||||
CONECT 45 39 40 41
|
||||
CONECT 46 18 53
|
||||
CONECT 47 50 53
|
||||
CONECT 48 26 28 51 53
|
||||
CONECT 49 42 43 52 53
|
||||
CONECT 50 47 56 62
|
||||
CONECT 51 48 56 125 132
|
||||
CONECT 52 49 62 125 149
|
||||
CONECT 53 46 47 48 49
|
||||
CONECT 54 26 59
|
||||
CONECT 55 34 36 57 59
|
||||
CONECT 56 50 51 58 59
|
||||
CONECT 57 55 133
|
||||
CONECT 58 56 133 157
|
||||
CONECT 59 54 55 56
|
||||
CONECT 60 42 44 61
|
||||
CONECT 61 60 142 149
|
||||
CONECT 62 50 52 63
|
||||
CONECT 63 62 150 157
|
||||
CONECT 64 69 90
|
||||
CONECT 65 69 164
|
||||
CONECT 66 1 73
|
||||
CONECT 67 3 4 70 73
|
||||
CONECT 68 71 73
|
||||
CONECT 69 64 65 72 73
|
||||
CONECT 70 67 77 92 98
|
||||
CONECT 71 68 77 165 172
|
||||
CONECT 72 69 92 165 188
|
||||
CONECT 73 66 67 68 69
|
||||
CONECT 74 3 81
|
||||
CONECT 75 8 9 78 81
|
||||
CONECT 76 79 81
|
||||
CONECT 77 70 71 80 81
|
||||
CONECT 78 75 84 100 106
|
||||
CONECT 79 76 84 173 180
|
||||
CONECT 80 77 100 173 196
|
||||
CONECT 81 74 75 76 77
|
||||
CONECT 82 8 87
|
||||
CONECT 83 13 85 87
|
||||
CONECT 84 78 79 86 87
|
||||
CONECT 85 83 108
|
||||
CONECT 86 84 108 181 204
|
||||
CONECT 87 82 83 84
|
||||
CONECT 88 93 116
|
||||
CONECT 89 93 188
|
||||
CONECT 90 4 14 64 97
|
||||
CONECT 91 19 20 94 97
|
||||
CONECT 92 70 72 95 97
|
||||
CONECT 93 88 89 96 97
|
||||
CONECT 94 91 101 118 124
|
||||
CONECT 95 92 101 189 196
|
||||
CONECT 96 93 118 189 214
|
||||
CONECT 97 90 91 92 93
|
||||
CONECT 98 9 19 70 105
|
||||
CONECT 99 27 28 102 105
|
||||
CONECT 100 78 80 103 105
|
||||
CONECT 101 94 95 104 105
|
||||
CONECT 102 99 109 126 132
|
||||
CONECT 103 100 109 197 204
|
||||
CONECT 104 101 126 197 222
|
||||
CONECT 105 98 99 100 101
|
||||
CONECT 106 13 27 78 113
|
||||
CONECT 107 35 36 110 113
|
||||
CONECT 108 85 86 111 113
|
||||
CONECT 109 102 103 112 113
|
||||
CONECT 110 107 134
|
||||
CONECT 111 108 205
|
||||
CONECT 112 109 134 205 230
|
||||
CONECT 113 106 107 108 109
|
||||
CONECT 114 119 141
|
||||
CONECT 115 119 214
|
||||
CONECT 116 20 38 88 123
|
||||
CONECT 117 43 44 120 123
|
||||
CONECT 118 94 96 121 123
|
||||
CONECT 119 114 115 122 123
|
||||
CONECT 120 117 127 143 149
|
||||
CONECT 121 118 127 215 222
|
||||
CONECT 122 119 143 215 239
|
||||
CONECT 123 116 117 118 119
|
||||
CONECT 124 28 43 94 131
|
||||
CONECT 125 51 52 128 131
|
||||
CONECT 126 102 104 129 131
|
||||
CONECT 127 120 121 130 131
|
||||
CONECT 128 125 135 151 157
|
||||
CONECT 129 126 135 223 230
|
||||
CONECT 130 127 151 223 247
|
||||
CONECT 131 124 125 126 127
|
||||
CONECT 132 36 51 102 139
|
||||
CONECT 133 57 58 136 139
|
||||
CONECT 134 110 112 137 139
|
||||
CONECT 135 128 129 138 139
|
||||
CONECT 136 133 158
|
||||
CONECT 137 134 231
|
||||
CONECT 138 135 158 231 255
|
||||
CONECT 139 132 133 134 135
|
||||
CONECT 140 144 239
|
||||
CONECT 141 44 114 148
|
||||
CONECT 142 61 145 148
|
||||
CONECT 143 120 122 146 148
|
||||
CONECT 144 140 147 148
|
||||
CONECT 145 142 152
|
||||
CONECT 146 143 152 240 247
|
||||
CONECT 147 144 240
|
||||
CONECT 148 141 142 143 144
|
||||
CONECT 149 52 61 120 156
|
||||
CONECT 150 63 153 156
|
||||
CONECT 151 128 130 154 156
|
||||
CONECT 152 145 146 155 156
|
||||
CONECT 153 150 159
|
||||
CONECT 154 151 159 248 255
|
||||
CONECT 155 152 248
|
||||
CONECT 156 149 150 151 152
|
||||
CONECT 157 58 63 128 162
|
||||
CONECT 158 136 138 160 162
|
||||
CONECT 159 153 154 161 162
|
||||
CONECT 160 158 256
|
||||
CONECT 161 159 256
|
||||
CONECT 162 157 158 159
|
||||
CONECT 163 167 188
|
||||
CONECT 164 65 171
|
||||
CONECT 165 71 72 168 171
|
||||
CONECT 166 169 171
|
||||
CONECT 167 163 170 171
|
||||
CONECT 168 165 175 190 196
|
||||
CONECT 169 166 175 263
|
||||
CONECT 170 167 190 263 268
|
||||
CONECT 171 164 165 166 167
|
||||
CONECT 172 71 179
|
||||
CONECT 173 79 80 176 179
|
||||
CONECT 174 177 179
|
||||
CONECT 175 168 169 178 179
|
||||
CONECT 176 173 182 198 204
|
||||
CONECT 177 174 182 265
|
||||
CONECT 178 175 198 265 276
|
||||
CONECT 179 172 173 174 175
|
||||
CONECT 180 79 185
|
||||
CONECT 181 86 183 185
|
||||
CONECT 182 176 177 184 185
|
||||
CONECT 183 181 206
|
||||
CONECT 184 182 206 284
|
||||
CONECT 185 180 181 182
|
||||
CONECT 186 191 214
|
||||
CONECT 187 191 268
|
||||
CONECT 188 72 89 163 195
|
||||
CONECT 189 95 96 192 195
|
||||
CONECT 190 168 170 193 195
|
||||
CONECT 191 186 187 194 195
|
||||
CONECT 192 189 199 216 222
|
||||
CONECT 193 190 199 269 276
|
||||
CONECT 194 191 216 269 291
|
||||
CONECT 195 188 189 190 191
|
||||
CONECT 196 80 95 168 203
|
||||
CONECT 197 103 104 200 203
|
||||
CONECT 198 176 178 201 203
|
||||
CONECT 199 192 193 202 203
|
||||
CONECT 200 197 207 224 230
|
||||
CONECT 201 198 207 277 284
|
||||
CONECT 202 199 224 277 299
|
||||
CONECT 203 196 197 198 199
|
||||
CONECT 204 86 103 176 211
|
||||
CONECT 205 111 112 208 211
|
||||
CONECT 206 183 184 209 211
|
||||
CONECT 207 200 201 210 211
|
||||
CONECT 208 205 232
|
||||
CONECT 209 206 285
|
||||
CONECT 210 207 232 285 307
|
||||
CONECT 211 204 205 206 207
|
||||
CONECT 212 217 239
|
||||
CONECT 213 217 291
|
||||
CONECT 214 96 115 186 221
|
||||
CONECT 215 121 122 218 221
|
||||
CONECT 216 192 194 219 221
|
||||
CONECT 217 212 213 220 221
|
||||
CONECT 218 215 225 241 247
|
||||
CONECT 219 216 225 292 299
|
||||
CONECT 220 217 241 292 314
|
||||
CONECT 221 214 215 216 217
|
||||
CONECT 222 104 121 192 229
|
||||
CONECT 223 129 130 226 229
|
||||
CONECT 224 200 202 227 229
|
||||
CONECT 225 218 219 228 229
|
||||
CONECT 226 223 233 249 255
|
||||
CONECT 227 224 233 300 307
|
||||
CONECT 228 225 249 300 320
|
||||
CONECT 229 222 223 224 225
|
||||
CONECT 230 112 129 200 237
|
||||
CONECT 231 137 138 234 237
|
||||
CONECT 232 208 210 235 237
|
||||
CONECT 233 226 227 236 237
|
||||
CONECT 234 231 257
|
||||
CONECT 235 232 308
|
||||
CONECT 236 233 257 308 327
|
||||
CONECT 237 230 231 232 233
|
||||
CONECT 238 242 314
|
||||
CONECT 239 122 140 212 246
|
||||
CONECT 240 146 147 243 246
|
||||
CONECT 241 218 220 244 246
|
||||
CONECT 242 238 245 246
|
||||
CONECT 243 240 250
|
||||
CONECT 244 241 250 315 320
|
||||
CONECT 245 242 315
|
||||
CONECT 246 239 240 241 242
|
||||
CONECT 247 130 146 218 254
|
||||
CONECT 248 154 155 251 254
|
||||
CONECT 249 226 228 252 254
|
||||
CONECT 250 243 244 253 254
|
||||
CONECT 251 248 258
|
||||
CONECT 252 249 258 321 327
|
||||
CONECT 253 250 321
|
||||
CONECT 254 247 248 249 250
|
||||
CONECT 255 138 154 226 262
|
||||
CONECT 256 160 161 259 262
|
||||
CONECT 257 234 236 260 262
|
||||
CONECT 258 251 252 261 262
|
||||
CONECT 259 256
|
||||
CONECT 260 257 328
|
||||
CONECT 261 258 328
|
||||
CONECT 262 255 256 257 258
|
||||
CONECT 263 169 170 264
|
||||
CONECT 264 263 270 276
|
||||
CONECT 265 177 178 266
|
||||
CONECT 266 265 278 284
|
||||
CONECT 267 271 291
|
||||
CONECT 268 170 187 275
|
||||
CONECT 269 193 194 272 275
|
||||
CONECT 270 264 273 275
|
||||
CONECT 271 267 274 275
|
||||
CONECT 272 269 279 293 299
|
||||
CONECT 273 270 279
|
||||
CONECT 274 271 293
|
||||
CONECT 275 268 269 270 271
|
||||
CONECT 276 178 193 264 283
|
||||
CONECT 277 201 202 280 283
|
||||
CONECT 278 266 281 283
|
||||
CONECT 279 272 273 282 283
|
||||
CONECT 280 277 286 301 307
|
||||
CONECT 281 278 286
|
||||
CONECT 282 279 301
|
||||
CONECT 283 276 277 278 279
|
||||
CONECT 284 184 201 266 289
|
||||
CONECT 285 209 210 287 289
|
||||
CONECT 286 280 281 288 289
|
||||
CONECT 287 285 309
|
||||
CONECT 288 286 309
|
||||
CONECT 289 284 285 286
|
||||
CONECT 290 294 314
|
||||
CONECT 291 194 213 267 298
|
||||
CONECT 292 219 220 295 298
|
||||
CONECT 293 272 274 296 298
|
||||
CONECT 294 290 297 298
|
||||
CONECT 295 292 302 316 320
|
||||
CONECT 296 293 302
|
||||
CONECT 297 294 316
|
||||
CONECT 298 291 292 293 294
|
||||
CONECT 299 202 219 272 306
|
||||
CONECT 300 227 228 303 306
|
||||
CONECT 301 280 282 304 306
|
||||
CONECT 302 295 296 305 306
|
||||
CONECT 303 300 310 322 327
|
||||
CONECT 304 301 310
|
||||
CONECT 305 302 322
|
||||
CONECT 306 299 300 301 302
|
||||
CONECT 307 210 227 280 313
|
||||
CONECT 308 235 236 311 313
|
||||
CONECT 309 287 288 313
|
||||
CONECT 310 303 304 312 313
|
||||
CONECT 311 308 329
|
||||
CONECT 312 310 329
|
||||
CONECT 313 307 308 309 310
|
||||
CONECT 314 220 238 290 319
|
||||
CONECT 315 244 245 317 319
|
||||
CONECT 316 295 297 318 319
|
||||
CONECT 317 315 323
|
||||
CONECT 318 316 323
|
||||
CONECT 319 314 315 316
|
||||
CONECT 320 228 244 295 326
|
||||
CONECT 321 252 253 324 326
|
||||
CONECT 322 303 305 325 326
|
||||
CONECT 323 317 318 326
|
||||
CONECT 324 321 330
|
||||
CONECT 325 322 330
|
||||
CONECT 326 320 321 322 323
|
||||
CONECT 327 236 252 303 331
|
||||
CONECT 328 260 261 331
|
||||
CONECT 329 311 312 331
|
||||
CONECT 330 324 325 331
|
||||
CONECT 331 327 328 329 330
|
||||
END
|
@ -0,0 +1,18 @@
|
||||
HEADER NONAME 23-Apr-10 NONE 1
|
||||
TITLE NONE 2
|
||||
AUTHOR Chemical Structure Services at http://cactus.nci.nih.gov NONE 3
|
||||
REVDAT 1 23-Apr-10 0 NONE 4
|
||||
ATOM 1 C 0 0.011 -0.566 0.000 0.00 0.00 C+0
|
||||
ATOM 2 C 0 -1.285 0.246 -0.000 0.00 0.00 C+0
|
||||
ATOM 3 H 0 1.925 -0.229 -0.000 0.00 0.00 H+0
|
||||
ATOM 4 O 0 1.130 0.322 0.000 0.00 0.00 O+0
|
||||
ATOM 5 H 0 0.046 -1.195 0.890 0.00 0.00 H+0
|
||||
ATOM 6 H 0 0.046 -1.195 -0.890 0.00 0.00 H+0
|
||||
ATOM 7 H 0 -2.139 -0.432 0.000 0.00 0.00 H+0
|
||||
ATOM 8 H 0 -1.320 0.875 0.890 0.00 0.00 H+0
|
||||
ATOM 9 H 0 -1.320 0.875 -0.890 0.00 0.00 H+0
|
||||
CONECT 1 2 4 5 6 NONE 14
|
||||
CONECT 2 7 8 9 0 NONE 15
|
||||
CONECT 4 3 0 0 0 NONE 16
|
||||
END NONE 17
|
||||
|
@ -0,0 +1,59 @@
|
||||
COMPND
|
||||
REMARK 1 PDB to MMOD atom-numbering translation table; the mmod numbers
|
||||
REMARK 1 pertain to the .dat file from which this file was created,
|
||||
REMARK 1 not to one created from this file:
|
||||
REMARK 1 PDB: 1 2 3 4 5 6 7 8 9
|
||||
REMARK 1 MMOD: 1 2 3 4 5 6 7 8 9 /
|
||||
REMARK 1 PDB: 10 11 12 13 14 15 16 17 18
|
||||
REMARK 1 MMOD: 10 11 23 12 13 14 15 16 17 /
|
||||
REMARK 1 PDB: 19 20 21 22 23 24
|
||||
REMARK 1 MMOD: 18 19 20 21 22 24 /
|
||||
HETATM 1 C01 UNK A 1 -10.447 3.465 0.000 0.00 0.00 0
|
||||
HETATM 2 C02 UNK A 1 -11.071 4.006 1.273 0.00 0.00 0
|
||||
HETATM 3 C03 UNK A 1 -12.577 4.148 1.128 0.00 0.00 0
|
||||
HETATM 4 C04 UNK A 1 -12.891 4.988 -0.105 0.00 0.00 0
|
||||
HETATM 5 C05 UNK A 1 -12.200 4.411 -1.349 0.00 0.00 0
|
||||
HETATM 6 O06 UNK A 1 -10.802 4.239 -1.130 0.00 0.00 0
|
||||
HETATM 7 O07 UNK A 1 -10.803 3.104 2.323 0.00 0.00 0
|
||||
HETATM 8 O08 UNK A 1 -13.072 4.770 2.296 0.00 0.00 0
|
||||
HETATM 9 O09 UNK A 1 -14.294 4.984 -0.281 0.00 0.00 0
|
||||
HETATM 10 C10 UNK A 1 -12.311 5.317 -2.577 0.00 0.00 0
|
||||
HETATM 11 O11 UNK A 1 -13.660 5.466 -2.961 0.00 0.00 0
|
||||
HETATM 12 O23 UNK A 1 -9.045 3.478 0.138 0.00 0.00 0
|
||||
HETATM 13 H12 UNK A 1 -9.995 3.339 2.755 0.00 0.00 0
|
||||
HETATM 14 H13 UNK A 1 -12.863 4.206 3.024 0.00 0.00 0
|
||||
HETATM 15 H14 UNK A 1 -13.704 6.000 -3.739 0.00 0.00 0
|
||||
HETATM 16 H15 UNK A 1 -10.793 2.419 -0.156 0.00 0.00 0
|
||||
HETATM 17 H16 UNK A 1 -10.626 4.997 1.513 0.00 0.00 0
|
||||
HETATM 18 H17 UNK A 1 -13.037 3.141 1.020 0.00 0.00 0
|
||||
HETATM 19 H18 UNK A 1 -12.542 6.032 0.061 0.00 0.00 0
|
||||
HETATM 20 H19 UNK A 1 -12.653 3.423 -1.588 0.00 0.00 0
|
||||
HETATM 21 H20 UNK A 1 -14.475 5.505 -1.044 0.00 0.00 0
|
||||
HETATM 22 H21 UNK A 1 -11.886 6.317 -2.335 0.00 0.00 0
|
||||
HETATM 23 H22 UNK A 1 -11.738 4.866 -3.418 0.00 0.00 0
|
||||
HETATM 24 H24 UNK A 1 -8.822 2.951 0.906 0.00 0.00 0
|
||||
CONECT 1 2 6 12 16
|
||||
CONECT 2 1 3 7 17
|
||||
CONECT 3 2 4 8 18
|
||||
CONECT 4 3 5 9 19
|
||||
CONECT 5 4 6 10 20
|
||||
CONECT 6 5 1
|
||||
CONECT 7 2 13
|
||||
CONECT 8 3 14
|
||||
CONECT 9 4 21
|
||||
CONECT 10 5 11 22 23
|
||||
CONECT 11 10 15
|
||||
CONECT 12 1 24
|
||||
CONECT 13 7
|
||||
CONECT 14 8
|
||||
CONECT 15 11
|
||||
CONECT 16 1
|
||||
CONECT 17 2
|
||||
CONECT 18 3
|
||||
CONECT 19 4
|
||||
CONECT 20 5
|
||||
CONECT 21 9
|
||||
CONECT 22 10
|
||||
CONECT 23 10
|
||||
CONECT 24 12
|
||||
END
|
@ -0,0 +1,403 @@
|
||||
HEADER
|
||||
REMARK Spartan exported Fri Jan 30 16:10:52 1998
|
||||
HETATM 1 C UNK 0001 4.141 3.305 -3.641
|
||||
HETATM 2 C UNK 0001 3.254 3.762 -2.621
|
||||
HETATM 3 C UNK 0001 1.962 0.786 -4.295
|
||||
HETATM 4 C UNK 0001 2.087 0.286 -2.965
|
||||
HETATM 5 C UNK 0001 -0.217 -1.734 -4.949
|
||||
HETATM 6 C UNK 0001 -1.104 -1.278 -3.929
|
||||
HETATM 7 C UNK 0001 -2.397 -4.254 -5.603
|
||||
HETATM 8 C UNK 0001 -2.272 -4.753 -4.273
|
||||
HETATM 9 C UNK 0001 2.265 4.743 -2.925
|
||||
HETATM 10 C UNK 0001 1.378 5.199 -1.906
|
||||
HETATM 11 C UNK 0001 0.085 2.223 -3.579
|
||||
HETATM 12 C UNK 0001 0.210 1.724 -2.249
|
||||
HETATM 13 C UNK 0001 -2.094 -0.297 -4.233
|
||||
HETATM 14 C UNK 0001 -2.981 0.160 -3.214
|
||||
HETATM 15 C UNK 0001 -4.273 -2.817 -4.887
|
||||
HETATM 16 C UNK 0001 -4.148 -3.316 -3.557
|
||||
HETATM 17 C UNK 0001 0.388 6.180 -2.210
|
||||
HETATM 18 C UNK 0001 -0.499 6.636 -1.190
|
||||
HETATM 19 C UNK 0001 -1.792 3.660 -2.864
|
||||
HETATM 20 C UNK 0001 -1.666 3.161 -1.533
|
||||
HETATM 21 C UNK 0001 -3.971 1.141 -3.518
|
||||
HETATM 22 C UNK 0001 -4.858 1.597 -2.498
|
||||
HETATM 23 C UNK 0001 -6.150 -1.379 -4.172
|
||||
HETATM 24 C UNK 0001 -6.025 -1.878 -2.841
|
||||
HETATM 25 C UNK 0001 -1.489 7.617 -1.494
|
||||
HETATM 26 C UNK 0001 -2.376 8.074 -0.474
|
||||
HETATM 27 C UNK 0001 -3.668 5.098 -2.148
|
||||
HETATM 28 C UNK 0001 -3.543 4.598 -0.818
|
||||
HETATM 29 C UNK 0001 -5.848 2.578 -2.802
|
||||
HETATM 30 C UNK 0001 -6.734 3.034 -1.782
|
||||
HETATM 31 C UNK 0001 -8.027 0.058 -3.456
|
||||
HETATM 32 C UNK 0001 -7.902 -0.441 -2.126
|
||||
HETATM 33 C UNK 0001 -3.366 9.055 -0.778
|
||||
HETATM 34 C UNK 0001 -4.252 9.511 0.242
|
||||
HETATM 35 C UNK 0001 -5.545 6.535 -1.432
|
||||
HETATM 36 C UNK 0001 -5.420 6.036 -0.102
|
||||
HETATM 37 C UNK 0001 -7.724 4.015 -2.086
|
||||
HETATM 38 C UNK 0001 -8.611 4.472 -1.066
|
||||
HETATM 39 C UNK 0001 -9.904 1.496 -2.740
|
||||
HETATM 40 C UNK 0001 -9.779 0.996 -1.410
|
||||
HETATM 41 C UNK 0001 5.300 1.876 -1.994
|
||||
HETATM 42 C UNK 0001 4.413 2.332 -0.974
|
||||
HETATM 43 C UNK 0001 3.121 -0.644 -2.648
|
||||
HETATM 44 C UNK 0001 3.246 -1.143 -1.317
|
||||
HETATM 45 C UNK 0001 0.941 -3.164 -3.302
|
||||
HETATM 46 C UNK 0001 0.055 -2.707 -2.282
|
||||
HETATM 47 C UNK 0001 -1.238 -5.684 -3.956
|
||||
HETATM 48 C UNK 0001 -1.113 -6.183 -2.625
|
||||
HETATM 49 C UNK 0001 3.423 3.313 -1.278
|
||||
HETATM 50 C UNK 0001 2.536 3.769 -0.258
|
||||
HETATM 51 C UNK 0001 1.244 0.793 -1.932
|
||||
HETATM 52 C UNK 0001 1.369 0.294 -0.601
|
||||
HETATM 53 C UNK 0001 -0.935 -1.727 -2.586
|
||||
HETATM 54 C UNK 0001 -1.822 -1.270 -1.566
|
||||
HETATM 55 C UNK 0001 -3.115 -4.246 -3.240
|
||||
HETATM 56 C UNK 0001 -2.990 -4.746 -1.910
|
||||
HETATM 57 C UNK 0001 1.546 4.750 -0.562
|
||||
HETATM 58 C UNK 0001 0.660 5.207 0.458
|
||||
HETATM 59 C UNK 0001 -0.633 2.231 -1.216
|
||||
HETATM 60 C UNK 0001 -0.508 1.731 0.114
|
||||
HETATM 61 C UNK 0001 -2.812 -0.289 -1.870
|
||||
HETATM 62 C UNK 0001 -3.699 0.167 -0.850
|
||||
HETATM 63 C UNK 0001 -4.991 -2.809 -2.524
|
||||
HETATM 64 C UNK 0001 -4.866 -3.308 -1.194
|
||||
HETATM 65 C UNK 0001 -0.330 6.188 0.154
|
||||
HETATM 66 C UNK 0001 -1.217 6.644 1.173
|
||||
HETATM 67 C UNK 0001 -2.510 3.668 -0.500
|
||||
HETATM 68 C UNK 0001 -2.385 3.169 0.830
|
||||
HETATM 69 C UNK 0001 -4.689 1.148 -1.154
|
||||
HETATM 70 C UNK 0001 -5.576 1.605 -0.135
|
||||
HETATM 71 C UNK 0001 -6.868 -1.371 -1.808
|
||||
HETATM 72 C UNK 0001 -6.743 -1.871 -0.478
|
||||
HETATM 73 C UNK 0001 -2.207 7.625 0.869
|
||||
HETATM 74 C UNK 0001 -3.094 8.082 1.889
|
||||
HETATM 75 C UNK 0001 -4.386 5.105 0.215
|
||||
HETATM 76 C UNK 0001 -4.261 4.606 1.546
|
||||
HETATM 77 C UNK 0001 -6.566 2.586 -0.439
|
||||
HETATM 78 C UNK 0001 -7.452 3.042 0.581
|
||||
HETATM 79 C UNK 0001 -8.745 0.066 -1.093
|
||||
HETATM 80 C UNK 0001 -8.620 -0.433 0.238
|
||||
HETATM 81 C UNK 0001 6.459 0.446 -0.346
|
||||
HETATM 82 C UNK 0001 5.572 0.902 0.674
|
||||
HETATM 83 C UNK 0001 4.279 -2.074 -1.000
|
||||
HETATM 84 C UNK 0001 4.404 -2.573 0.330
|
||||
HETATM 85 C UNK 0001 2.100 -4.594 -1.654
|
||||
HETATM 86 C UNK 0001 1.213 -4.137 -0.634
|
||||
HETATM 87 C UNK 0001 -0.079 -7.113 -2.308
|
||||
HETATM 88 C UNK 0001 0.046 -7.613 -0.978
|
||||
HETATM 89 C UNK 0001 4.582 1.883 0.370
|
||||
HETATM 90 C UNK 0001 3.695 2.340 1.389
|
||||
HETATM 91 C UNK 0001 2.403 -0.637 -0.284
|
||||
HETATM 92 C UNK 0001 2.528 -1.136 1.046
|
||||
HETATM 93 C UNK 0001 0.223 -3.156 -0.938
|
||||
HETATM 94 C UNK 0001 -0.664 -2.700 0.081
|
||||
HETATM 95 C UNK 0001 -1.956 -5.676 -1.592
|
||||
HETATM 96 C UNK 0001 -1.831 -6.175 -0.262
|
||||
HETATM 97 C UNK 0001 2.705 3.321 1.085
|
||||
HETATM 98 C UNK 0001 1.818 3.777 2.105
|
||||
HETATM 99 C UNK 0001 0.526 0.801 0.431
|
||||
HETATM 100 C UNK 0001 0.651 0.302 1.762
|
||||
HETATM 101 C UNK 0001 -1.653 -1.719 -0.223
|
||||
HETATM 102 C UNK 0001 -2.540 -1.262 0.797
|
||||
HETATM 103 C UNK 0001 -3.833 -4.239 -0.877
|
||||
HETATM 104 C UNK 0001 -3.708 -4.738 0.454
|
||||
HETATM 105 C UNK 0001 0.828 4.758 1.801
|
||||
HETATM 106 C UNK 0001 -0.058 5.214 2.821
|
||||
HETATM 107 C UNK 0001 -1.351 2.238 1.147
|
||||
HETATM 108 C UNK 0001 -1.226 1.739 2.477
|
||||
HETATM 109 C UNK 0001 -3.530 -0.281 0.493
|
||||
HETATM 110 C UNK 0001 -4.417 0.175 1.513
|
||||
HETATM 111 C UNK 0001 -5.710 -2.801 -0.161
|
||||
HETATM 112 C UNK 0001 -5.584 -3.300 1.169
|
||||
HETATM 113 C UNK 0001 -1.048 6.195 2.517
|
||||
HETATM 114 C UNK 0001 -1.935 6.652 3.537
|
||||
HETATM 115 C UNK 0001 -3.228 3.676 1.863
|
||||
HETATM 116 C UNK 0001 -3.103 3.176 3.193
|
||||
HETATM 117 C UNK 0001 -5.407 1.156 1.209
|
||||
HETATM 118 C UNK 0001 -6.294 1.612 2.229
|
||||
HETATM 119 C UNK 0001 -7.586 -1.364 0.555
|
||||
HETATM 120 C UNK 0001 -7.461 -1.863 1.885
|
||||
HETATM 121 C UNK 0001 7.617 -0.984 1.301
|
||||
HETATM 122 C UNK 0001 6.730 -0.528 2.321
|
||||
HETATM 123 C UNK 0001 5.438 -3.504 0.647
|
||||
HETATM 124 C UNK 0001 5.563 -4.003 1.978
|
||||
HETATM 125 C UNK 0001 3.259 -6.023 -0.007
|
||||
HETATM 126 C UNK 0001 2.372 -5.567 1.013
|
||||
HETATM 127 C UNK 0001 1.079 -8.543 -0.661
|
||||
HETATM 128 C UNK 0001 1.204 -9.042 0.670
|
||||
HETATM 129 C UNK 0001 5.740 0.453 2.017
|
||||
HETATM 130 C UNK 0001 4.854 0.910 3.037
|
||||
HETATM 131 C UNK 0001 3.561 -2.066 1.363
|
||||
HETATM 132 C UNK 0001 3.686 -2.566 2.694
|
||||
HETATM 133 C UNK 0001 1.382 -4.586 0.709
|
||||
HETATM 134 C UNK 0001 0.495 -4.130 1.729
|
||||
HETATM 135 C UNK 0001 -0.797 -7.106 0.055
|
||||
HETATM 136 C UNK 0001 -0.672 -7.605 1.385
|
||||
HETATM 137 C UNK 0001 3.864 1.891 2.733
|
||||
HETATM 138 C UNK 0001 2.977 2.347 3.753
|
||||
HETATM 139 C UNK 0001 1.684 -0.629 2.079
|
||||
HETATM 140 C UNK 0001 1.809 -1.128 3.409
|
||||
HETATM 141 C UNK 0001 -0.495 -3.149 1.425
|
||||
HETATM 142 C UNK 0001 -1.382 -2.692 2.445
|
||||
HETATM 143 C UNK 0001 -2.674 -5.668 0.771
|
||||
HETATM 144 C UNK 0001 -2.549 -6.168 2.101
|
||||
HETATM 145 C UNK 0001 1.987 3.328 3.449
|
||||
HETATM 146 C UNK 0001 1.100 3.785 4.468
|
||||
HETATM 147 C UNK 0001 -0.192 0.809 2.795
|
||||
HETATM 148 C UNK 0001 -0.067 0.309 4.125
|
||||
HETATM 149 C UNK 0001 -2.372 -1.711 2.141
|
||||
HETATM 150 C UNK 0001 -3.258 -1.255 3.160
|
||||
HETATM 151 C UNK 0001 -4.551 -4.231 1.487
|
||||
HETATM 152 C UNK 0001 -4.426 -4.730 2.817
|
||||
HETATM 153 C UNK 0001 0.110 4.766 4.164
|
||||
HETATM 154 C UNK 0001 -0.777 5.222 5.184
|
||||
HETATM 155 C UNK 0001 -2.069 2.246 3.510
|
||||
HETATM 156 C UNK 0001 -1.944 1.747 4.841
|
||||
HETATM 157 C UNK 0001 -4.248 -0.274 2.856
|
||||
HETATM 158 C UNK 0001 -5.135 0.183 3.876
|
||||
HETATM 159 C UNK 0001 -6.428 -2.794 2.202
|
||||
HETATM 160 C UNK 0001 -6.303 -3.293 3.533
|
||||
HETATM 161 C UNK 0001 8.776 -2.414 2.949
|
||||
HETATM 162 C UNK 0001 7.889 -1.957 3.969
|
||||
HETATM 163 C UNK 0001 6.597 -4.933 2.295
|
||||
HETATM 164 C UNK 0001 6.722 -5.433 3.625
|
||||
HETATM 165 C UNK 0001 4.417 -7.453 1.641
|
||||
HETATM 166 C UNK 0001 3.531 -6.997 2.661
|
||||
HETATM 167 C UNK 0001 2.238 -9.973 0.987
|
||||
HETATM 168 C UNK 0001 2.363 -10.472 2.317
|
||||
HETATM 169 C UNK 0001 6.899 -0.976 3.665
|
||||
HETATM 170 C UNK 0001 6.012 -0.520 4.684
|
||||
HETATM 171 C UNK 0001 4.720 -3.496 3.011
|
||||
HETATM 172 C UNK 0001 4.845 -3.995 4.341
|
||||
HETATM 173 C UNK 0001 2.541 -6.016 2.357
|
||||
HETATM 174 C UNK 0001 1.654 -5.559 3.376
|
||||
HETATM 175 C UNK 0001 0.361 -8.535 1.703
|
||||
HETATM 176 C UNK 0001 0.486 -9.035 3.033
|
||||
HETATM 177 C UNK 0001 5.022 0.461 4.380
|
||||
HETATM 178 C UNK 0001 4.136 0.918 5.400
|
||||
HETATM 179 C UNK 0001 2.843 -2.059 3.726
|
||||
HETATM 180 C UNK 0001 2.968 -2.558 5.057
|
||||
HETATM 181 C UNK 0001 0.664 -4.578 3.072
|
||||
HETATM 182 C UNK 0001 -0.223 -4.122 4.092
|
||||
HETATM 183 C UNK 0001 -1.515 -7.098 2.418
|
||||
HETATM 184 C UNK 0001 -1.390 -7.597 3.749
|
||||
HETATM 185 C UNK 0001 3.146 1.898 5.096
|
||||
HETATM 186 C UNK 0001 2.259 2.355 6.116
|
||||
HETATM 187 C UNK 0001 0.966 -0.621 4.442
|
||||
HETATM 188 C UNK 0001 1.091 -1.120 5.772
|
||||
HETATM 189 C UNK 0001 -1.213 -3.141 3.788
|
||||
HETATM 190 C UNK 0001 -2.100 -2.685 4.808
|
||||
HETATM 191 C UNK 0001 -3.392 -5.661 3.134
|
||||
HETATM 192 C UNK 0001 -3.267 -6.160 4.464
|
||||
HETATM 193 C UNK 0001 1.269 3.336 5.812
|
||||
HETATM 194 C UNK 0001 0.382 3.792 6.832
|
||||
HETATM 195 C UNK 0001 -0.910 0.816 5.158
|
||||
HETATM 196 C UNK 0001 -0.785 0.317 6.488
|
||||
HETATM 197 C UNK 0001 -3.090 -1.704 4.504
|
||||
HETATM 198 C UNK 0001 -3.976 -1.247 5.524
|
||||
HETATM 199 C UNK 0001 -5.269 -4.223 3.850
|
||||
HETATM 200 C UNK 0001 -5.144 -4.723 5.180
|
||||
CONECT 1 2
|
||||
CONECT 2 1 9 49
|
||||
CONECT 3 4
|
||||
CONECT 4 3 43 51
|
||||
CONECT 5 6
|
||||
CONECT 6 5 13 53
|
||||
CONECT 7 8
|
||||
CONECT 8 7 47 55
|
||||
CONECT 9 2 10
|
||||
CONECT 10 9 17 57
|
||||
CONECT 11 12
|
||||
CONECT 12 11 51 59
|
||||
CONECT 13 6 14
|
||||
CONECT 14 13 21 61
|
||||
CONECT 15 16
|
||||
CONECT 16 15 55 63
|
||||
CONECT 17 10 18
|
||||
CONECT 18 17 25 65
|
||||
CONECT 19 20
|
||||
CONECT 20 19 59 67
|
||||
CONECT 21 14 22
|
||||
CONECT 22 21 29 69
|
||||
CONECT 23 24
|
||||
CONECT 24 23 63 71
|
||||
CONECT 25 18 26
|
||||
CONECT 26 25 33 73
|
||||
CONECT 27 28
|
||||
CONECT 28 27 67 75
|
||||
CONECT 29 22 30
|
||||
CONECT 30 29 37 77
|
||||
CONECT 31 32
|
||||
CONECT 32 31 71 79
|
||||
CONECT 33 26 34
|
||||
CONECT 34 33
|
||||
CONECT 35 36
|
||||
CONECT 36 35 75
|
||||
CONECT 37 30 38
|
||||
CONECT 38 37
|
||||
CONECT 39 40
|
||||
CONECT 40 39 79
|
||||
CONECT 41 42
|
||||
CONECT 42 41 49 89
|
||||
CONECT 43 4 44
|
||||
CONECT 44 43 83 91
|
||||
CONECT 45 46
|
||||
CONECT 46 45 53 93
|
||||
CONECT 47 8 48
|
||||
CONECT 48 47 87 95
|
||||
CONECT 49 2 42 50
|
||||
CONECT 50 49 57 97
|
||||
CONECT 51 4 12 52
|
||||
CONECT 52 51 91 99
|
||||
CONECT 53 6 46 54
|
||||
CONECT 54 53 61 101
|
||||
CONECT 55 8 16 56
|
||||
CONECT 56 55 95 103
|
||||
CONECT 57 10 50 58
|
||||
CONECT 58 57 65 105
|
||||
CONECT 59 12 20 60
|
||||
CONECT 60 59 99 107
|
||||
CONECT 61 14 54 62
|
||||
CONECT 62 61 69 109
|
||||
CONECT 63 16 24 64
|
||||
CONECT 64 63 103 111
|
||||
CONECT 65 18 58 66
|
||||
CONECT 66 65 73 113
|
||||
CONECT 67 20 28 68
|
||||
CONECT 68 67 107 115
|
||||
CONECT 69 22 62 70
|
||||
CONECT 70 69 77 117
|
||||
CONECT 71 24 32 72
|
||||
CONECT 72 71 111 119
|
||||
CONECT 73 26 66 74
|
||||
CONECT 74 73
|
||||
CONECT 75 28 36 76
|
||||
CONECT 76 75 115
|
||||
CONECT 77 30 70 78
|
||||
CONECT 78 77
|
||||
CONECT 79 32 40 80
|
||||
CONECT 80 79 119
|
||||
CONECT 81 82
|
||||
CONECT 82 81 89 129
|
||||
CONECT 83 44 84
|
||||
CONECT 84 83 123 131
|
||||
CONECT 85 86
|
||||
CONECT 86 85 93 133
|
||||
CONECT 87 48 88
|
||||
CONECT 88 87 127 135
|
||||
CONECT 89 42 82 90
|
||||
CONECT 90 89 97 137
|
||||
CONECT 91 44 52 92
|
||||
CONECT 92 91 131 139
|
||||
CONECT 93 46 86 94
|
||||
CONECT 94 93 101 141
|
||||
CONECT 95 48 56 96
|
||||
CONECT 96 95 135 143
|
||||
CONECT 97 50 90 98
|
||||
CONECT 98 97 105 145
|
||||
CONECT 99 52 60 100
|
||||
CONECT 100 99 139 147
|
||||
CONECT 101 54 94 102
|
||||
CONECT 102 101 109 149
|
||||
CONECT 103 56 64 104
|
||||
CONECT 104 103 143 151
|
||||
CONECT 105 58 98 106
|
||||
CONECT 106 105 113 153
|
||||
CONECT 107 60 68 108
|
||||
CONECT 108 107 147 155
|
||||
CONECT 109 62 102 110
|
||||
CONECT 110 109 117 157
|
||||
CONECT 111 64 72 112
|
||||
CONECT 112 111 151 159
|
||||
CONECT 113 66 106 114
|
||||
CONECT 114 113
|
||||
CONECT 115 68 76 116
|
||||
CONECT 116 115 155
|
||||
CONECT 117 70 110 118
|
||||
CONECT 118 117
|
||||
CONECT 119 72 80 120
|
||||
CONECT 120 119 159
|
||||
CONECT 121 122
|
||||
CONECT 122 121 129 169
|
||||
CONECT 123 84 124
|
||||
CONECT 124 123 163 171
|
||||
CONECT 125 126
|
||||
CONECT 126 125 133 173
|
||||
CONECT 127 88 128
|
||||
CONECT 128 127 167 175
|
||||
CONECT 129 82 122 130
|
||||
CONECT 130 129 137 177
|
||||
CONECT 131 84 92 132
|
||||
CONECT 132 131 171 179
|
||||
CONECT 133 86 126 134
|
||||
CONECT 134 133 141 181
|
||||
CONECT 135 88 96 136
|
||||
CONECT 136 135 175 183
|
||||
CONECT 137 90 130 138
|
||||
CONECT 138 137 145 185
|
||||
CONECT 139 92 100 140
|
||||
CONECT 140 139 179 187
|
||||
CONECT 141 94 134 142
|
||||
CONECT 142 141 149 189
|
||||
CONECT 143 96 104 144
|
||||
CONECT 144 143 183 191
|
||||
CONECT 145 98 138 146
|
||||
CONECT 146 145 153 193
|
||||
CONECT 147 100 108 148
|
||||
CONECT 148 147 187 195
|
||||
CONECT 149 102 142 150
|
||||
CONECT 150 149 157 197
|
||||
CONECT 151 104 112 152
|
||||
CONECT 152 151 191 199
|
||||
CONECT 153 106 146 154
|
||||
CONECT 154 153
|
||||
CONECT 155 108 116 156
|
||||
CONECT 156 155 195
|
||||
CONECT 157 110 150 158
|
||||
CONECT 158 157
|
||||
CONECT 159 112 120 160
|
||||
CONECT 160 159 199
|
||||
CONECT 161 162
|
||||
CONECT 162 161 169
|
||||
CONECT 163 124 164
|
||||
CONECT 164 163
|
||||
CONECT 165 166
|
||||
CONECT 166 165 173
|
||||
CONECT 167 128 168
|
||||
CONECT 168 167
|
||||
CONECT 169 122 162 170
|
||||
CONECT 170 169 177
|
||||
CONECT 171 124 132 172
|
||||
CONECT 172 171
|
||||
CONECT 173 126 166 174
|
||||
CONECT 174 173 181
|
||||
CONECT 175 128 136 176
|
||||
CONECT 176 175
|
||||
CONECT 177 130 170 178
|
||||
CONECT 178 177 185
|
||||
CONECT 179 132 140 180
|
||||
CONECT 180 179
|
||||
CONECT 181 134 174 182
|
||||
CONECT 182 181 189
|
||||
CONECT 183 136 144 184
|
||||
CONECT 184 183
|
||||
CONECT 185 138 178 186
|
||||
CONECT 186 185 193
|
||||
CONECT 187 140 148 188
|
||||
CONECT 188 187
|
||||
CONECT 189 142 182 190
|
||||
CONECT 190 189 197
|
||||
CONECT 191 144 152 192
|
||||
CONECT 192 191
|
||||
CONECT 193 146 186 194
|
||||
CONECT 194 193
|
||||
CONECT 195 148 156 196
|
||||
CONECT 196 195
|
||||
CONECT 197 150 190 198
|
||||
CONECT 198 197
|
||||
CONECT 199 152 160 200
|
||||
CONECT 200 199
|
||||
END
|
@ -0,0 +1,79 @@
|
||||
HEADER NONAME 23-Apr-10 NONE 1
|
||||
TITLE NONE 2
|
||||
AUTHOR Chemical Structure Services at http://cactus.nci.nih.gov NONE 3
|
||||
REVDAT 1 23-Apr-10 0 NONE 4
|
||||
ATOM 1 C 0 -1.049 1.569 -0.186 0.00 0.00 C+0
|
||||
ATOM 2 C 0 1.717 0.715 0.155 0.00 0.00 C+0
|
||||
ATOM 3 C 0 -1.635 -2.212 -0.674 0.00 0.00 C+0
|
||||
ATOM 4 C 0 -4.657 0.896 0.691 0.00 0.00 C+0
|
||||
ATOM 5 C 0 -4.065 -2.519 -0.433 0.00 0.00 C+0
|
||||
ATOM 6 C 0 -2.792 -2.984 -0.745 0.00 0.00 C+0
|
||||
ATOM 7 C 0 4.762 -1.453 -0.659 0.00 0.00 C+0
|
||||
ATOM 8 C 0 3.241 -1.347 1.369 0.00 0.00 C+0
|
||||
ATOM 9 C 0 -0.294 3.762 -0.536 0.00 0.00 C+0
|
||||
ATOM 10 C 0 6.055 -0.727 -0.281 0.00 0.00 C+0
|
||||
ATOM 11 C 0 4.117 -0.699 2.443 0.00 0.00 C+0
|
||||
ATOM 12 H 0 -6.116 -0.586 0.423 0.00 0.00 H+0
|
||||
ATOM 13 O 0 3.348 0.665 -1.551 0.00 0.00 O+0
|
||||
ATOM 14 C 0 -2.243 1.917 0.716 0.00 0.00 C+0
|
||||
ATOM 15 C 0 1.270 2.005 -0.544 0.00 0.00 C+0
|
||||
ATOM 16 C 0 2.958 0.178 -0.511 0.00 0.00 C+0
|
||||
ATOM 17 C 0 -1.715 -0.898 -0.270 0.00 0.00 C+0
|
||||
ATOM 18 C 0 -3.338 0.903 0.522 0.00 0.00 C+0
|
||||
ATOM 19 C 0 0.596 -0.284 0.030 0.00 0.00 C+0
|
||||
ATOM 20 N 0 0.046 2.483 0.100 0.00 0.00 N+0
|
||||
ATOM 21 C 0 -0.654 0.118 -0.131 0.00 0.00 C+0
|
||||
ATOM 22 C 0 -4.182 -1.194 -0.016 0.00 0.00 C+0
|
||||
ATOM 23 N 0 3.634 -0.844 0.050 0.00 0.00 N+0
|
||||
ATOM 24 N 0 -5.176 -0.349 0.374 0.00 0.00 N+0
|
||||
ATOM 25 C 0 -3.008 -0.439 0.056 0.00 0.00 C+0
|
||||
ATOM 26 H 0 -1.370 1.771 -1.208 0.00 0.00 H+0
|
||||
ATOM 27 H 0 -0.679 -2.642 -0.934 0.00 0.00 H+0
|
||||
ATOM 28 H 0 -1.924 1.911 1.758 0.00 0.00 H+0
|
||||
ATOM 29 H 0 -2.616 2.907 0.457 0.00 0.00 H+0
|
||||
ATOM 30 H 0 -5.240 1.741 1.027 0.00 0.00 H+0
|
||||
ATOM 31 H 0 -4.930 -3.161 -0.511 0.00 0.00 H+0
|
||||
ATOM 32 H 0 0.816 -1.341 0.073 0.00 0.00 H+0
|
||||
ATOM 33 H 0 -2.694 -4.011 -1.065 0.00 0.00 H+0
|
||||
ATOM 34 H 0 1.919 0.915 1.207 0.00 0.00 H+0
|
||||
ATOM 35 H 0 2.050 2.761 -0.453 0.00 0.00 H+0
|
||||
ATOM 36 H 0 1.074 1.803 -1.597 0.00 0.00 H+0
|
||||
ATOM 37 H 0 -1.230 4.137 -0.122 0.00 0.00 H+0
|
||||
ATOM 38 H 0 0.501 4.484 -0.349 0.00 0.00 H+0
|
||||
ATOM 39 H 0 -0.405 3.615 -1.611 0.00 0.00 H+0
|
||||
ATOM 40 H 0 4.601 -1.373 -1.734 0.00 0.00 H+0
|
||||
ATOM 41 H 0 4.842 -2.504 -0.381 0.00 0.00 H+0
|
||||
ATOM 42 H 0 3.370 -2.429 1.399 0.00 0.00 H+0
|
||||
ATOM 43 H 0 2.196 -1.100 1.555 0.00 0.00 H+0
|
||||
ATOM 44 H 0 6.894 -1.180 -0.809 0.00 0.00 H+0
|
||||
ATOM 45 H 0 5.975 0.324 -0.559 0.00 0.00 H+0
|
||||
ATOM 46 H 0 6.215 -0.807 0.794 0.00 0.00 H+0
|
||||
ATOM 47 H 0 3.829 -1.077 3.424 0.00 0.00 H+0
|
||||
ATOM 48 H 0 5.163 -0.940 2.253 0.00 0.00 H+0
|
||||
ATOM 49 H 0 3.983 0.383 2.418 0.00 0.00 H+0
|
||||
CONECT 1 21 20 14 26 NONE 54
|
||||
CONECT 2 19 16 15 34 NONE 55
|
||||
CONECT 3 17 6 27 0 NONE 56
|
||||
CONECT 4 18 24 30 0 NONE 57
|
||||
CONECT 5 22 6 31 0 NONE 58
|
||||
CONECT 6 3 5 33 0 NONE 59
|
||||
CONECT 7 23 10 40 41 NONE 60
|
||||
CONECT 8 23 11 42 43 NONE 61
|
||||
CONECT 9 20 37 38 39 NONE 62
|
||||
CONECT 10 7 44 45 46 NONE 63
|
||||
CONECT 11 8 47 48 49 NONE 64
|
||||
CONECT 13 16 0 0 0 NONE 65
|
||||
CONECT 14 18 1 28 29 NONE 66
|
||||
CONECT 15 20 2 35 36 NONE 67
|
||||
CONECT 16 2 23 13 0 NONE 68
|
||||
CONECT 17 25 21 3 0 NONE 69
|
||||
CONECT 18 25 14 4 0 NONE 70
|
||||
CONECT 19 21 2 32 0 NONE 71
|
||||
CONECT 20 1 15 9 0 NONE 72
|
||||
CONECT 21 17 1 19 0 NONE 73
|
||||
CONECT 22 25 24 5 0 NONE 74
|
||||
CONECT 23 16 7 8 0 NONE 75
|
||||
CONECT 24 22 4 12 0 NONE 76
|
||||
CONECT 25 17 18 22 0 NONE 77
|
||||
END NONE 78
|
||||
|
@ -0,0 +1,90 @@
|
||||
HEADER PROTEIN 05-MAY-09 NONE
|
||||
TITLE NULL
|
||||
COMPND NULL
|
||||
SOURCE NULL
|
||||
KEYWDS NULL
|
||||
EXPDTA NULL
|
||||
AUTHOR Marvin
|
||||
REVDAT 1 05-MAY-09 0
|
||||
HETATM 1 C UNK 0 -1.075 0.818 0.485 0.00 0.00 C+0
|
||||
HETATM 2 C UNK 0 -20.084 -9.817 -16.179 0.00 0.00 C+0
|
||||
HETATM 3 C UNK 0 -0.713 -0.346 1.456 0.00 0.00 C+0
|
||||
HETATM 4 C UNK 0 -19.685 -11.316 -16.318 0.00 0.00 C+0
|
||||
HETATM 5 C UNK 0 1.324 0.571 4.582 0.00 0.00 C+0
|
||||
HETATM 6 C UNK 0 2.150 -0.422 2.437 0.00 0.00 C+0
|
||||
HETATM 7 C UNK 0 -21.966 -13.277 -16.664 0.00 0.00 C+0
|
||||
HETATM 8 C UNK 0 -21.411 -13.321 -19.105 0.00 0.00 C+0
|
||||
HETATM 9 C UNK 0 -20.930 -9.245 -13.860 0.00 0.00 C+0
|
||||
HETATM 10 C UNK 0 -0.272 0.398 -1.881 0.00 0.00 C+0
|
||||
HETATM 11 C UNK 0 -17.605 -7.104 -10.656 0.00 0.00 C+0
|
||||
HETATM 12 C UNK 0 -3.688 -1.419 -5.187 0.00 0.00 C+0
|
||||
HETATM 13 C UNK 0 -7.197 -3.296 -7.958 0.00 0.00 C+0
|
||||
HETATM 14 C UNK 0 -14.089 -5.242 -7.881 0.00 0.00 C+0
|
||||
HETATM 15 C UNK 0 1.029 0.084 3.233 0.00 0.00 C+0
|
||||
HETATM 16 C UNK 0 -21.125 -12.803 -17.765 0.00 0.00 C+0
|
||||
HETATM 17 C UNK 0 -1.350 0.342 -0.884 0.00 0.00 C+0
|
||||
HETATM 18 C UNK 0 -19.823 -9.290 -14.825 0.00 0.00 C+0
|
||||
HETATM 19 C UNK 0 -16.638 -7.337 -11.747 0.00 0.00 C+0
|
||||
HETATM 20 C UNK 0 -4.573 -1.473 -4.006 0.00 0.00 C+0
|
||||
HETATM 21 C UNK 0 -8.014 -3.326 -6.733 0.00 0.00 C+0
|
||||
HETATM 22 C UNK 0 -13.187 -5.516 -9.012 0.00 0.00 C+0
|
||||
HETATM 23 C UNK 0 -20.123 -11.908 -17.582 0.00 0.00 C+0
|
||||
HETATM 24 C UNK 0 -0.240 0.124 2.758 0.00 0.00 C+0
|
||||
HETATM 25 C UNK 0 -18.570 -8.892 -14.489 0.00 0.00 C+0
|
||||
HETATM 26 C UNK 0 -2.571 -0.167 -1.186 0.00 0.00 C+0
|
||||
HETATM 27 C UNK 0 -15.311 -7.135 -11.542 0.00 0.00 C+0
|
||||
HETATM 28 C UNK 0 -5.784 -2.084 -4.084 0.00 0.00 C+0
|
||||
HETATM 29 C UNK 0 -11.851 -5.294 -8.909 0.00 0.00 C+0
|
||||
HETATM 30 C UNK 0 -9.256 -3.873 -6.736 0.00 0.00 C+0
|
||||
HETATM 31 C UNK 0 -4.199 -0.885 -2.811 0.00 0.00 C+0
|
||||
HETATM 32 C UNK 0 -17.065 -7.742 -12.999 0.00 0.00 C+0
|
||||
HETATM 33 C UNK 0 -13.701 -5.957 -10.216 0.00 0.00 C+0
|
||||
HETATM 34 C UNK 0 -7.540 -2.746 -5.572 0.00 0.00 C+0
|
||||
HETATM 35 C UNK 0 -2.930 -0.738 -2.378 0.00 0.00 C+0
|
||||
HETATM 36 C UNK 0 -18.165 -8.484 -13.246 0.00 0.00 C+0
|
||||
HETATM 37 C UNK 0 -14.749 -6.793 -10.348 0.00 0.00 C+0
|
||||
HETATM 38 C UNK 0 -6.252 -2.750 -5.177 0.00 0.00 C+0
|
||||
HETATM 39 C UNK 0 -11.189 -4.811 -7.807 0.00 0.00 C+0
|
||||
HETATM 40 C UNK 0 -9.894 -4.441 -7.811 0.00 0.00 C+0
|
||||
CONECT 1 3 17
|
||||
CONECT 2 4 18
|
||||
CONECT 3 1 24
|
||||
CONECT 4 2 23
|
||||
CONECT 5 15
|
||||
CONECT 6 15
|
||||
CONECT 7 16
|
||||
CONECT 8 16
|
||||
CONECT 9 18
|
||||
CONECT 10 17
|
||||
CONECT 11 19
|
||||
CONECT 12 20
|
||||
CONECT 13 21
|
||||
CONECT 14 22
|
||||
CONECT 15 5 6 24
|
||||
CONECT 16 7 8 23
|
||||
CONECT 17 1 10 26
|
||||
CONECT 18 2 9 25
|
||||
CONECT 19 11 27 32
|
||||
CONECT 20 12 28 31
|
||||
CONECT 21 13 30 34
|
||||
CONECT 22 14 29 33
|
||||
CONECT 23 4 16
|
||||
CONECT 24 3 15
|
||||
CONECT 25 18 36
|
||||
CONECT 26 17 35
|
||||
CONECT 27 19 37
|
||||
CONECT 28 20 38
|
||||
CONECT 29 22 39
|
||||
CONECT 30 21 40
|
||||
CONECT 31 20 35
|
||||
CONECT 32 19 36
|
||||
CONECT 33 22 37
|
||||
CONECT 34 21 38
|
||||
CONECT 35 26 31
|
||||
CONECT 36 25 32
|
||||
CONECT 37 27 33
|
||||
CONECT 38 28 34
|
||||
CONECT 39 29 40
|
||||
CONECT 40 30 39
|
||||
MASTER 0 0 0 0 0 0 0 0 40 0 78 0
|
||||
END
|
@ -0,0 +1,133 @@
|
||||
HEADER MOLECULE
|
||||
COMPND SODIUM CHLORIDE BIG CRYSTAL
|
||||
AUTHOR A. W. MAVERICK
|
||||
ATOM 1 CL UNK 1 -5.640 -2.820 -4.230 1.00 0.00
|
||||
ATOM 2 NA UNK 1 -5.640 -2.820 -1.410 1.00 0.00
|
||||
ATOM 3 CL UNK 1 -5.640 -2.820 1.410 1.00 0.00
|
||||
ATOM 4 NA UNK 1 -5.640 -2.820 4.230 1.00 0.00
|
||||
ATOM 5 NA UNK 1 -5.640 0.000 -4.230 1.00 0.00
|
||||
ATOM 6 CL UNK 1 -5.640 0.000 -1.410 1.00 0.00
|
||||
ATOM 7 NA UNK 1 -5.640 0.000 1.410 1.00 0.00
|
||||
ATOM 8 CL UNK 1 -5.640 0.000 4.230 1.00 0.00
|
||||
ATOM 9 CL UNK 1 -5.640 2.820 -4.230 1.00 0.00
|
||||
ATOM 10 NA UNK 1 -5.640 2.820 -1.410 1.00 0.00
|
||||
ATOM 11 CL UNK 1 -5.640 2.820 1.410 1.00 0.00
|
||||
ATOM 12 NA UNK 1 -5.640 2.820 4.230 1.00 0.00
|
||||
ATOM 13 NA UNK 1 -2.820 -2.820 -4.230 1.00 0.00
|
||||
ATOM 14 CL UNK 1 -2.820 -2.820 -1.410 1.00 0.00
|
||||
ATOM 15 NA UNK 1 -2.820 -2.820 1.410 1.00 0.00
|
||||
ATOM 16 CL UNK 1 -2.820 -2.820 4.230 1.00 0.00
|
||||
ATOM 17 CL UNK 1 -2.820 0.000 -4.230 1.00 0.00
|
||||
ATOM 18 NA UNK 1 -2.820 0.000 -1.410 1.00 0.00
|
||||
ATOM 19 CL UNK 1 -2.820 0.000 1.410 1.00 0.00
|
||||
ATOM 20 NA UNK 1 -2.820 0.000 4.230 1.00 0.00
|
||||
ATOM 21 NA UNK 1 -2.820 2.820 -4.230 1.00 0.00
|
||||
ATOM 22 CL UNK 1 -2.820 2.820 -1.410 1.00 0.00
|
||||
ATOM 23 NA UNK 1 -2.820 2.820 1.410 1.00 0.00
|
||||
ATOM 24 CL UNK 1 -2.820 2.820 4.230 1.00 0.00
|
||||
ATOM 25 CL UNK 1 0.000 -2.820 -4.230 1.00 0.00
|
||||
ATOM 26 NA UNK 1 0.000 -2.820 -1.410 1.00 0.00
|
||||
ATOM 27 CL UNK 1 0.000 -2.820 1.410 1.00 0.00
|
||||
ATOM 28 NA UNK 1 0.000 -2.820 4.230 1.00 0.00
|
||||
ATOM 29 NA UNK 1 0.000 0.000 -4.230 1.00 0.00
|
||||
ATOM 30 CL UNK 1 0.000 0.000 -1.410 1.00 0.00
|
||||
ATOM 31 NA UNK 1 0.000 0.000 1.410 1.00 0.00
|
||||
ATOM 32 CL UNK 1 0.000 0.000 4.230 1.00 0.00
|
||||
ATOM 33 CL UNK 1 0.000 2.820 -4.230 1.00 0.00
|
||||
ATOM 34 NA UNK 1 0.000 2.820 -1.410 1.00 0.00
|
||||
ATOM 35 CL UNK 1 0.000 2.820 1.410 1.00 0.00
|
||||
ATOM 36 NA UNK 1 0.000 2.820 4.230 1.00 0.00
|
||||
ATOM 37 NA UNK 1 2.820 -2.820 -4.230 1.00 0.00
|
||||
ATOM 38 CL UNK 1 2.820 -2.820 -1.410 1.00 0.00
|
||||
ATOM 39 NA UNK 1 2.820 -2.820 1.410 1.00 0.00
|
||||
ATOM 40 CL UNK 1 2.820 -2.820 4.230 1.00 0.00
|
||||
ATOM 41 CL UNK 1 2.820 0.000 -4.230 1.00 0.00
|
||||
ATOM 42 NA UNK 1 2.820 0.000 -1.410 1.00 0.00
|
||||
ATOM 43 CL UNK 1 2.820 0.000 1.410 1.00 0.00
|
||||
ATOM 44 NA UNK 1 2.820 0.000 4.230 1.00 0.00
|
||||
ATOM 45 NA UNK 1 2.820 2.820 -4.230 1.00 0.00
|
||||
ATOM 46 CL UNK 1 2.820 2.820 -1.410 1.00 0.00
|
||||
ATOM 47 NA UNK 1 2.820 2.820 1.410 1.00 0.00
|
||||
ATOM 48 CL UNK 1 2.820 2.820 4.230 1.00 0.00
|
||||
ATOM 49 CL UNK 1 5.640 -2.820 -4.230 1.00 0.00
|
||||
ATOM 50 NA UNK 1 5.640 -2.820 -1.410 1.00 0.00
|
||||
ATOM 51 CL UNK 1 5.640 -2.820 1.410 1.00 0.00
|
||||
ATOM 52 NA UNK 1 5.640 -2.820 4.230 1.00 0.00
|
||||
ATOM 53 NA UNK 1 5.640 0.000 -4.230 1.00 0.00
|
||||
ATOM 54 CL UNK 1 5.640 0.000 -1.410 1.00 0.00
|
||||
ATOM 55 NA UNK 1 5.640 0.000 1.410 1.00 0.00
|
||||
ATOM 56 CL UNK 1 5.640 0.000 4.230 1.00 0.00
|
||||
ATOM 57 CL UNK 1 5.640 2.820 -4.230 1.00 0.00
|
||||
ATOM 58 NA UNK 1 5.640 2.820 -1.410 1.00 0.00
|
||||
ATOM 59 CL UNK 1 5.640 2.820 1.410 1.00 0.00
|
||||
ATOM 60 NA UNK 1 5.640 2.820 4.230 1.00 0.00
|
||||
CONECT 1 2 5 13
|
||||
CONECT 2 1 3 6 14
|
||||
CONECT 3 2 4 7 15
|
||||
CONECT 4 3 8 16
|
||||
CONECT 5 1 6 9 17
|
||||
CONECT 6 2 5 7 10 18
|
||||
CONECT 7 3 6 8 11 19
|
||||
CONECT 8 4 7 12 20
|
||||
CONECT 9 5 10 21
|
||||
CONECT 10 6 9 11 22
|
||||
CONECT 11 7 10 12 23
|
||||
CONECT 12 8 11 24
|
||||
CONECT 13 1 14 17 25
|
||||
CONECT 14 2 13 15 18 26
|
||||
CONECT 15 3 14 16 19 27
|
||||
CONECT 16 4 15 20 28
|
||||
CONECT 17 5 13 18 21 29
|
||||
CONECT 18 6 14 17 19
|
||||
CONECT 18 22 30
|
||||
CONECT 19 7 15 18 20
|
||||
CONECT 19 23 31
|
||||
CONECT 20 8 16 19 24 32
|
||||
CONECT 21 9 17 22 33
|
||||
CONECT 22 10 18 21 23 34
|
||||
CONECT 23 11 19 22 24 35
|
||||
CONECT 24 12 20 23 36
|
||||
CONECT 25 13 26 29 37
|
||||
CONECT 26 14 25 27 30 38
|
||||
CONECT 27 15 26 28 31 39
|
||||
CONECT 28 16 27 32 40
|
||||
CONECT 29 17 25 30 33 41
|
||||
CONECT 30 18 26 29 31
|
||||
CONECT 30 34 42
|
||||
CONECT 31 19 27 30 32
|
||||
CONECT 31 35 43
|
||||
CONECT 32 20 28 31 36 44
|
||||
CONECT 33 21 29 34 45
|
||||
CONECT 34 22 30 33 35 46
|
||||
CONECT 35 23 31 34 36 47
|
||||
CONECT 36 24 32 35 48
|
||||
CONECT 37 25 38 41 49
|
||||
CONECT 38 26 37 39 42 50
|
||||
CONECT 39 27 38 40 43 51
|
||||
CONECT 40 28 39 44 52
|
||||
CONECT 41 29 37 42 45 53
|
||||
CONECT 42 30 38 41 43
|
||||
CONECT 42 46 54
|
||||
CONECT 43 31 39 42 44
|
||||
CONECT 43 47 55
|
||||
CONECT 44 32 40 43 48 56
|
||||
CONECT 45 33 41 46 57
|
||||
CONECT 46 34 42 45 47 58
|
||||
CONECT 47 35 43 46 48 59
|
||||
CONECT 48 36 44 47 60
|
||||
CONECT 49 37 50 53
|
||||
CONECT 50 38 49 51 54
|
||||
CONECT 51 39 50 52 55
|
||||
CONECT 52 40 51 56
|
||||
CONECT 53 41 49 54 57
|
||||
CONECT 54 42 50 53 55
|
||||
CONECT 54 58
|
||||
CONECT 55 43 51 54 56
|
||||
CONECT 55 59
|
||||
CONECT 56 44 52 55 60
|
||||
CONECT 57 45 53 58
|
||||
CONECT 58 46 54 57 59
|
||||
CONECT 59 47 55 58 60
|
||||
CONECT 60 48 56 59
|
||||
MASTER 0 0 0 0 0 0 0 0 60 0 60 0
|
||||
END
|
@ -0,0 +1,62 @@
|
||||
HEADER PROTEIN 25-AUG-08 NONE
|
||||
TITLE NULL
|
||||
COMPND MOLECULE: 184
|
||||
SOURCE NULL
|
||||
KEYWDS NULL
|
||||
EXPDTA NULL
|
||||
AUTHOR Marvin
|
||||
REVDAT 1 25-AUG-08 0
|
||||
HETATM 1 N UNK 0 2.066 -2.269 0.129 0.00 0.00 N+0
|
||||
HETATM 2 N UNK 0 -0.352 1.181 -0.413 0.00 0.00 N+0
|
||||
HETATM 3 C UNK 0 2.542 -0.987 0.731 0.00 0.00 C+0
|
||||
HETATM 4 C UNK 0 2.489 -1.212 2.267 0.00 0.00 C+0
|
||||
HETATM 5 C UNK 0 1.783 -2.566 2.444 0.00 0.00 C+0
|
||||
HETATM 6 C UNK 0 2.170 -3.317 1.164 0.00 0.00 C+0
|
||||
HETATM 7 C UNK 0 1.723 0.195 0.320 0.00 0.00 C+0
|
||||
HETATM 8 C UNK 0 2.616 -2.630 -1.204 0.00 0.00 C+0
|
||||
HETATM 9 C UNK 0 2.288 1.493 0.336 0.00 0.00 C+0
|
||||
HETATM 10 C UNK 0 0.364 0.083 -0.061 0.00 0.00 C+0
|
||||
HETATM 11 C UNK 0 1.521 2.611 -0.035 0.00 0.00 C+0
|
||||
HETATM 12 C UNK 0 0.180 2.427 -0.411 0.00 0.00 C+0
|
||||
HETATM 13 H UNK 0 3.587 -0.824 0.438 0.00 0.00 H+0
|
||||
HETATM 14 H UNK 0 3.506 -1.278 2.666 0.00 0.00 H+0
|
||||
HETATM 15 H UNK 0 1.958 -0.426 2.811 0.00 0.00 H+0
|
||||
HETATM 16 H UNK 0 2.114 -3.088 3.347 0.00 0.00 H+0
|
||||
HETATM 17 H UNK 0 0.697 -2.426 2.484 0.00 0.00 H+0
|
||||
HETATM 18 H UNK 0 3.194 -3.699 1.242 0.00 0.00 H+0
|
||||
HETATM 19 H UNK 0 1.485 -4.144 0.969 0.00 0.00 H+0
|
||||
HETATM 20 H UNK 0 3.695 -2.803 -1.157 0.00 0.00 H+0
|
||||
HETATM 21 H UNK 0 2.421 -1.821 -1.910 0.00 0.00 H+0
|
||||
HETATM 22 H UNK 0 2.131 -3.532 -1.581 0.00 0.00 H+0
|
||||
HETATM 23 H UNK 0 3.263 1.631 0.620 0.00 0.00 H+0
|
||||
HETATM 24 H UNK 0 -0.106 -0.822 -0.076 0.00 0.00 H+0
|
||||
HETATM 25 H UNK 0 1.934 3.546 -0.026 0.00 0.00 H+0
|
||||
HETATM 26 H UNK 0 -0.402 3.223 -0.680 0.00 0.00 H+0
|
||||
CONECT 1 3 6 8
|
||||
CONECT 2 10 12
|
||||
CONECT 3 1 4 7 13
|
||||
CONECT 4 3 5 14 15
|
||||
CONECT 5 4 6 16 17
|
||||
CONECT 6 1 5 18 19
|
||||
CONECT 7 3 9 10
|
||||
CONECT 8 1 20 21 22
|
||||
CONECT 9 7 11 23
|
||||
CONECT 10 2 7 24
|
||||
CONECT 11 9 12 25
|
||||
CONECT 12 2 11 26
|
||||
CONECT 13 3
|
||||
CONECT 14 4
|
||||
CONECT 15 4
|
||||
CONECT 16 5
|
||||
CONECT 17 5
|
||||
CONECT 18 6
|
||||
CONECT 19 6
|
||||
CONECT 20 8
|
||||
CONECT 21 8
|
||||
CONECT 22 8
|
||||
CONECT 23 9
|
||||
CONECT 24 10
|
||||
CONECT 25 11
|
||||
CONECT 26 12
|
||||
MASTER 0 0 0 0 0 0 0 0 26 0 54 0
|
||||
END
|
@ -0,0 +1,150 @@
|
||||
HEADER MOLECULE
|
||||
COMPND "123" YBa2Cu3O7 SUPERCONDUCTOR
|
||||
AUTHOR A. W. MAVERICK
|
||||
ATOM 1 Y UNK 1 0.000 -4.290 0.000 1.00 0.00
|
||||
ATOM 2 BA UNK 1 0.000 -0.602 0.000 1.00 0.00
|
||||
ATOM 3 BA UNK 1 0.000 3.703 0.000 1.00 0.00
|
||||
ATOM 4 CU UNK 1 -1.912 -5.976 1.943 1.00 0.00
|
||||
ATOM 5 CU UNK 1 -1.912 -5.976 -1.943 1.00 0.00
|
||||
ATOM 6 CU UNK 1 1.911 -5.976 1.943 1.00 0.00
|
||||
ATOM 7 CU UNK 1 1.911 -5.976 -1.943 1.00 0.00
|
||||
ATOM 8 CU UNK 1 -1.912 -2.603 1.943 1.00 0.00
|
||||
ATOM 9 CU UNK 1 -1.912 -2.603 -1.943 1.00 0.00
|
||||
ATOM 10 CU UNK 1 1.911 -2.603 1.943 1.00 0.00
|
||||
ATOM 11 CU UNK 1 1.911 -2.603 -1.943 1.00 0.00
|
||||
ATOM 12 CU UNK 1 -1.912 1.551 1.943 1.00 0.00
|
||||
ATOM 13 CU UNK 1 -1.912 1.551 -1.943 1.00 0.00
|
||||
ATOM 14 CU UNK 1 1.911 1.551 1.943 1.00 0.00
|
||||
ATOM 15 CU UNK 1 1.911 1.551 -1.943 1.00 0.00
|
||||
ATOM 16 CU UNK 1 -1.912 5.704 1.943 1.00 0.00
|
||||
ATOM 17 CU UNK 1 -1.912 5.704 -1.943 1.00 0.00
|
||||
ATOM 18 CU UNK 1 1.911 5.704 1.943 1.00 0.00
|
||||
ATOM 19 CU UNK 1 1.911 5.704 -1.943 1.00 0.00
|
||||
ATOM 20 O UNK 1 -3.823 -5.723 1.943 1.00 0.00
|
||||
ATOM 21 O UNK 1 -3.823 -5.723 -1.943 1.00 0.00
|
||||
ATOM 22 O UNK 1 0.000 -5.723 1.943 1.00 0.00
|
||||
ATOM 23 O UNK 1 0.000 -5.723 -1.943 1.00 0.00
|
||||
ATOM 24 O UNK 1 3.823 -5.723 1.943 1.00 0.00
|
||||
ATOM 25 O UNK 1 3.823 -5.723 -1.943 1.00 0.00
|
||||
ATOM 26 O UNK 1 -1.912 -5.704 3.886 1.00 0.00
|
||||
ATOM 27 O UNK 1 -1.912 -5.704 0.000 1.00 0.00
|
||||
ATOM 28 O UNK 1 -1.912 -5.704 -3.886 1.00 0.00
|
||||
ATOM 29 O UNK 1 1.911 -5.704 3.886 1.00 0.00
|
||||
ATOM 30 O UNK 1 1.911 -5.704 0.000 1.00 0.00
|
||||
ATOM 31 O UNK 1 1.911 -5.704 -3.886 1.00 0.00
|
||||
ATOM 32 O UNK 1 -1.912 -2.875 3.886 1.00 0.00
|
||||
ATOM 33 O UNK 1 -1.912 -2.875 0.000 1.00 0.00
|
||||
ATOM 34 O UNK 1 -1.912 -2.875 -3.886 1.00 0.00
|
||||
ATOM 35 O UNK 1 1.911 -2.875 3.886 1.00 0.00
|
||||
ATOM 36 O UNK 1 1.911 -2.875 0.000 1.00 0.00
|
||||
ATOM 37 O UNK 1 1.911 -2.875 -3.886 1.00 0.00
|
||||
ATOM 38 O UNK 1 -3.823 -2.857 1.943 1.00 0.00
|
||||
ATOM 39 O UNK 1 -3.823 -2.857 -1.943 1.00 0.00
|
||||
ATOM 40 O UNK 1 0.000 -2.857 1.943 1.00 0.00
|
||||
ATOM 41 O UNK 1 0.000 -2.857 -1.943 1.00 0.00
|
||||
ATOM 42 O UNK 1 3.823 -2.857 1.943 1.00 0.00
|
||||
ATOM 43 O UNK 1 3.823 -2.857 -1.943 1.00 0.00
|
||||
ATOM 44 O UNK 1 -1.912 -0.300 1.943 1.00 0.00
|
||||
ATOM 45 O UNK 1 -1.912 -0.300 -1.943 1.00 0.00
|
||||
ATOM 46 O UNK 1 1.911 -0.300 1.943 1.00 0.00
|
||||
ATOM 47 O UNK 1 1.911 -0.300 -1.943 1.00 0.00
|
||||
ATOM 48 O UNK 1 -1.912 1.551 3.886 1.00 0.00
|
||||
ATOM 49 O UNK 1 -1.912 1.551 0.000 1.00 0.00
|
||||
ATOM 50 O UNK 1 -1.912 1.551 -3.886 1.00 0.00
|
||||
ATOM 51 O UNK 1 1.911 1.551 3.886 1.00 0.00
|
||||
ATOM 52 O UNK 1 1.911 1.551 0.000 1.00 0.00
|
||||
ATOM 53 O UNK 1 1.911 1.551 -3.886 1.00 0.00
|
||||
ATOM 54 O UNK 1 -1.912 3.401 1.943 1.00 0.00
|
||||
ATOM 55 O UNK 1 -1.912 3.401 -1.943 1.00 0.00
|
||||
ATOM 56 O UNK 1 1.911 3.401 1.943 1.00 0.00
|
||||
ATOM 57 O UNK 1 1.911 3.401 -1.943 1.00 0.00
|
||||
ATOM 58 O UNK 1 -3.823 5.958 1.943 1.00 0.00
|
||||
ATOM 59 O UNK 1 -3.823 5.958 -1.943 1.00 0.00
|
||||
ATOM 60 O UNK 1 0.000 5.958 1.943 1.00 0.00
|
||||
ATOM 61 O UNK 1 0.000 5.958 -1.943 1.00 0.00
|
||||
ATOM 62 O UNK 1 3.823 5.958 1.943 1.00 0.00
|
||||
ATOM 63 O UNK 1 3.823 5.958 -1.943 1.00 0.00
|
||||
ATOM 64 O UNK 1 -1.912 5.976 3.886 1.00 0.00
|
||||
ATOM 65 O UNK 1 -1.912 5.976 0.000 1.00 0.00
|
||||
ATOM 66 O UNK 1 -1.912 5.976 -3.886 1.00 0.00
|
||||
ATOM 67 O UNK 1 1.911 5.976 3.886 1.00 0.00
|
||||
ATOM 68 O UNK 1 1.911 5.976 0.000 1.00 0.00
|
||||
ATOM 69 O UNK 1 1.911 5.976 -3.886 1.00 0.00
|
||||
CONECT 1 22 23 27 30
|
||||
CONECT 1 33 36 40 41
|
||||
CONECT 4 20 22 26 27
|
||||
CONECT 5 21 23 27 28
|
||||
CONECT 6 22 24 29 30
|
||||
CONECT 7 23 25 30 31
|
||||
CONECT 8 32 33 38 40
|
||||
CONECT 8 44
|
||||
CONECT 9 33 34 39 41
|
||||
CONECT 9 45
|
||||
CONECT 10 35 36 40 42
|
||||
CONECT 10 46
|
||||
CONECT 11 36 37 41 43
|
||||
CONECT 11 47
|
||||
CONECT 12 44 48 49 54
|
||||
CONECT 13 45 49 50 55
|
||||
CONECT 14 46 51 52 56
|
||||
CONECT 15 47 52 53 57
|
||||
CONECT 16 54 58 60 64
|
||||
CONECT 16 65
|
||||
CONECT 17 55 59 61 65
|
||||
CONECT 17 66
|
||||
CONECT 18 56 60 62 67
|
||||
CONECT 18 68
|
||||
CONECT 19 57 61 63 68
|
||||
CONECT 19 69
|
||||
CONECT 20 4
|
||||
CONECT 21 5
|
||||
CONECT 22 1 4 6
|
||||
CONECT 23 1 5 7
|
||||
CONECT 24 6
|
||||
CONECT 25 7
|
||||
CONECT 26 4
|
||||
CONECT 27 1 4 5
|
||||
CONECT 28 5
|
||||
CONECT 29 6
|
||||
CONECT 30 1 6 7
|
||||
CONECT 31 7
|
||||
CONECT 32 8
|
||||
CONECT 33 1 8 9
|
||||
CONECT 34 9
|
||||
CONECT 35 10
|
||||
CONECT 36 1 10 11
|
||||
CONECT 37 11
|
||||
CONECT 38 8
|
||||
CONECT 39 9
|
||||
CONECT 40 1 8 10
|
||||
CONECT 41 1 9 11
|
||||
CONECT 42 10
|
||||
CONECT 43 11
|
||||
CONECT 44 8 12
|
||||
CONECT 45 9 13
|
||||
CONECT 46 10 14
|
||||
CONECT 47 11 15
|
||||
CONECT 48 12
|
||||
CONECT 49 12 13
|
||||
CONECT 50 13
|
||||
CONECT 51 14
|
||||
CONECT 52 14 15
|
||||
CONECT 53 15
|
||||
CONECT 54 12 16
|
||||
CONECT 55 13 17
|
||||
CONECT 56 14 18
|
||||
CONECT 57 15 19
|
||||
CONECT 58 16
|
||||
CONECT 59 17
|
||||
CONECT 60 16 18
|
||||
CONECT 61 17 19
|
||||
CONECT 62 18
|
||||
CONECT 63 19
|
||||
CONECT 64 16
|
||||
CONECT 65 16 17
|
||||
CONECT 66 17
|
||||
CONECT 67 18
|
||||
CONECT 68 18 19
|
||||
CONECT 69 19
|
||||
MASTER 0 0 0 0 0 0 0 0 69 0 69 0
|
||||
END
|
Reference in New Issue
Block a user