- Update three in static file
This commit is contained in:
Kum1ta
2024-08-24 20:46:11 +02:00
parent 7c14bf2836
commit b5d13ccf6f
2000 changed files with 2010104 additions and 59 deletions

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@ -0,0 +1,287 @@
HEADER CSD ENTRY GLOBAL
CRYST1 4.7589 4.7589 12.9912 90.00 90.00 120.00 R-3c
SCALE1 0.210133 0.121320 -0.000000 0.000000
SCALE2 0.000000 0.242640 -0.000000 0.000000
SCALE3 0.000000 0.000000 0.076975 0.000000
HETATM 1 Al UNK 0 1 2.379 4.121 4.573 1.00 0.00
HETATM 2 O UNK 0 1 3.835 4.121 3.248 1.00 0.00
HETATM 3 Al UNK 0 1 2.379 4.121 1.923 1.00 0.00
HETATM 4 O UNK 0 1 1.652 5.382 3.248 1.00 0.00
HETATM 5 O UNK 0 1 1.652 2.861 3.248 1.00 0.00
HETATM 6 Al UNK 0 1 -0.000 2.748 4.088 1.00 0.00
HETATM 7 Al UNK 0 1 4.759 2.748 4.088 1.00 0.00
HETATM 8 O UNK 0 1 3.303 2.748 5.413 1.00 0.00
HETATM 9 Al UNK 0 1 2.379 6.869 4.088 1.00 0.00
HETATM 10 O UNK 0 1 3.107 5.608 5.413 1.00 0.00
HETATM 11 O UNK 0 1 0.728 4.008 5.413 1.00 0.00
HETATM 12 Al UNK 0 1 4.759 5.495 2.408 1.00 0.00
HETATM 13 Al UNK 0 1 2.379 1.374 2.408 1.00 0.00
HETATM 14 Al UNK 0 1 0.000 5.495 2.408 1.00 0.00
HETATM 15 O UNK 0 1 0.728 4.234 1.083 1.00 0.00
HETATM 16 O UNK 0 1 3.303 5.495 1.083 1.00 0.00
HETATM 17 O UNK 0 1 3.107 2.634 1.083 1.00 0.00
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
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
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
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
HETATM 30 O UNK 0 1 -1.652 2.634 1.083 1.00 0.00
HETATM 31 O UNK 0 1 -4.031 4.234 1.083 1.00 0.00
HETATM 32 O UNK 0 1 -1.456 5.495 1.083 1.00 0.00
HETATM 33 Al UNK 0 1 0.000 0.000 4.573 1.00 0.00
HETATM 34 O UNK 0 1 -0.728 -1.261 3.248 1.00 0.00
HETATM 35 Al UNK 0 1 0.000 0.000 1.923 1.00 0.00
HETATM 36 O UNK 0 1 1.456 0.000 3.248 1.00 0.00
HETATM 37 O UNK 0 1 -0.728 1.261 3.248 1.00 0.00
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
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
HETATM 43 Al UNK 0 1 -0.000 -2.748 2.408 1.00 0.00
HETATM 44 O UNK 0 1 0.924 1.374 1.083 1.00 0.00
HETATM 45 O UNK 0 1 0.728 -1.487 1.083 1.00 0.00
HETATM 46 O UNK 0 1 -1.652 0.113 1.083 1.00 0.00
HETATM 47 Al UNK 0 1 4.759 0.000 4.573 1.00 0.00
HETATM 48 O UNK 0 1 4.031 -1.261 3.248 1.00 0.00
HETATM 49 Al UNK 0 1 4.759 0.000 1.923 1.00 0.00
HETATM 50 O UNK 0 1 6.215 0.000 3.248 1.00 0.00
HETATM 51 O UNK 0 1 4.031 1.261 3.248 1.00 0.00
HETATM 52 O UNK 0 1 3.107 -0.113 5.413 1.00 0.00
HETATM 53 Al UNK 0 1 7.138 -1.374 4.088 1.00 0.00
HETATM 54 O UNK 0 1 5.683 -1.374 5.413 1.00 0.00
HETATM 55 O UNK 0 1 5.487 1.487 5.413 1.00 0.00
HETATM 56 Al UNK 0 1 4.759 -2.748 2.408 1.00 0.00
HETATM 57 Al UNK 0 1 7.138 1.374 2.408 1.00 0.00
HETATM 58 O UNK 0 1 5.683 1.374 1.083 1.00 0.00
HETATM 59 O UNK 0 1 5.487 -1.487 1.083 1.00 0.00
HETATM 60 O UNK 0 1 3.107 0.113 1.083 1.00 0.00
HETATM 61 Al UNK 0 1 -0.000 2.748 13.234 1.00 0.00
HETATM 62 O UNK 0 1 1.456 2.748 11.909 1.00 0.00
HETATM 63 Al UNK 0 1 -0.000 2.748 10.583 1.00 0.00
HETATM 64 O UNK 0 1 -0.728 4.008 11.909 1.00 0.00
HETATM 65 O UNK 0 1 -0.728 1.487 11.909 1.00 0.00
HETATM 66 Al UNK 0 1 -2.379 1.374 12.749 1.00 0.00
HETATM 67 Al UNK 0 1 2.379 1.374 12.749 1.00 0.00
HETATM 68 O UNK 0 1 0.924 1.374 14.074 1.00 0.00
HETATM 69 Al UNK 0 1 -0.000 5.495 12.749 1.00 0.00
HETATM 70 O UNK 0 1 0.728 4.234 14.074 1.00 0.00
HETATM 71 O UNK 0 1 -1.652 2.634 14.074 1.00 0.00
HETATM 72 Al UNK 0 1 2.379 4.121 11.069 1.00 0.00
HETATM 73 Al UNK 0 1 0.000 0.000 11.069 1.00 0.00
HETATM 74 Al UNK 0 1 -2.379 4.121 11.069 1.00 0.00
HETATM 75 O UNK 0 1 -1.652 2.861 9.743 1.00 0.00
HETATM 76 O UNK 0 1 0.924 4.121 9.743 1.00 0.00
HETATM 77 O UNK 0 1 0.728 1.261 9.743 1.00 0.00
HETATM 78 Al UNK 0 1 2.379 1.374 8.903 1.00 0.00
HETATM 79 O UNK 0 1 3.835 1.374 7.578 1.00 0.00
HETATM 80 Al UNK 0 1 2.379 1.374 6.253 1.00 0.00
HETATM 81 O UNK 0 1 1.652 2.634 7.578 1.00 0.00
HETATM 82 O UNK 0 1 1.652 0.113 7.578 1.00 0.00
HETATM 83 Al UNK 0 1 0.000 0.000 8.418 1.00 0.00
HETATM 84 Al UNK 0 1 4.759 0.000 8.418 1.00 0.00
HETATM 85 O UNK 0 1 3.303 0.000 9.743 1.00 0.00
HETATM 86 Al UNK 0 1 2.379 4.121 8.418 1.00 0.00
HETATM 87 O UNK 0 1 3.107 2.861 9.743 1.00 0.00
HETATM 88 Al UNK 0 1 4.759 2.748 6.738 1.00 0.00
HETATM 89 Al UNK 0 1 2.379 -1.374 6.738 1.00 0.00
HETATM 90 Al UNK 0 1 0.000 2.748 6.738 1.00 0.00
HETATM 91 O UNK 0 1 -1.456 0.000 9.743 1.00 0.00
HETATM 92 O UNK 0 1 0.728 -1.261 9.743 1.00 0.00
HETATM 93 Al UNK 0 1 -2.379 1.374 8.903 1.00 0.00
HETATM 94 O UNK 0 1 -0.924 1.374 7.578 1.00 0.00
HETATM 95 Al UNK 0 1 0.000 -2.748 8.903 1.00 0.00
HETATM 96 O UNK 0 1 -0.728 -1.487 7.578 1.00 0.00
HETATM 97 Al UNK 0 1 -2.379 -1.374 10.583 1.00 0.00
HETATM 98 Al UNK 0 1 2.379 -1.374 10.583 1.00 0.00
HETATM 99 O UNK 0 1 1.652 -0.113 11.909 1.00 0.00
HETATM 100 O UNK 0 1 -0.924 -1.374 11.909 1.00 0.00
HETATM 101 Al UNK 0 1 -2.379 4.121 8.418 1.00 0.00
HETATM 102 O UNK 0 1 -3.835 4.121 9.743 1.00 0.00
HETATM 103 O UNK 0 1 -1.652 5.382 9.743 1.00 0.00
HETATM 104 Al UNK 0 1 0.000 5.495 8.903 1.00 0.00
HETATM 105 Al UNK 0 1 -4.759 5.495 8.903 1.00 0.00
HETATM 106 O UNK 0 1 -3.303 5.495 7.578 1.00 0.00
HETATM 107 O UNK 0 1 -3.107 2.634 7.578 1.00 0.00
HETATM 108 O UNK 0 1 -0.728 4.234 7.578 1.00 0.00
HETATM 109 Al UNK 0 1 -4.759 2.748 10.583 1.00 0.00
HETATM 110 Al UNK 0 1 -2.379 6.869 10.583 1.00 0.00
HETATM 111 O UNK 0 1 -3.303 2.748 11.909 1.00 0.00
HETATM 112 O UNK 0 1 -3.107 5.608 11.909 1.00 0.00
HETATM 113 Al UNK 0 1 4.759 0.000 11.069 1.00 0.00
HETATM 114 O UNK 0 1 5.487 -1.261 9.743 1.00 0.00
HETATM 115 O UNK 0 1 5.487 1.261 9.743 1.00 0.00
HETATM 116 Al UNK 0 1 7.138 1.374 8.903 1.00 0.00
HETATM 117 Al UNK 0 1 4.759 -2.748 8.903 1.00 0.00
HETATM 118 O UNK 0 1 4.031 -1.487 7.578 1.00 0.00
HETATM 119 O UNK 0 1 6.410 0.113 7.578 1.00 0.00
HETATM 120 Al UNK 0 1 4.759 2.748 10.583 1.00 0.00
HETATM 121 Al UNK 0 1 7.138 -1.374 10.583 1.00 0.00
HETATM 122 O UNK 0 1 6.410 -0.113 11.909 1.00 0.00
HETATM 123 O UNK 0 1 3.835 -1.374 11.909 1.00 0.00
HETATM 124 O UNK 0 1 4.031 1.487 11.909 1.00 0.00
HETATM 125 O UNK 0 1 3.107 5.382 9.743 1.00 0.00
HETATM 126 Al UNK 0 1 4.759 5.495 8.903 1.00 0.00
HETATM 127 O UNK 0 1 1.456 5.495 7.578 1.00 0.00
HETATM 128 O UNK 0 1 4.031 4.234 7.578 1.00 0.00
HETATM 129 Al UNK 0 1 2.379 6.869 10.583 1.00 0.00
HETATM 130 O UNK 0 1 4.031 4.008 11.909 1.00 0.00
HETATM 131 O UNK 0 1 1.652 5.608 11.909 1.00 0.00
HETATM 132 Al UNK 0 1 -2.379 1.374 6.253 1.00 0.00
HETATM 133 Al UNK 0 1 -0.000 5.495 6.253 1.00 0.00
HETATM 134 Al UNK 0 1 2.379 1.374 -0.243 1.00 0.00
HETATM 135 Al UNK 0 1 4.759 2.748 0.243 1.00 0.00
HETATM 136 Al UNK 0 1 0.000 2.748 0.243 1.00 0.00
HETATM 137 O UNK 0 1 1.456 2.748 -1.083 1.00 0.00
HETATM 138 Al UNK 0 1 2.379 -1.374 0.243 1.00 0.00
HETATM 139 O UNK 0 1 1.652 -0.113 -1.083 1.00 0.00
HETATM 140 O UNK 0 1 4.031 1.487 -1.083 1.00 0.00
CONECT 1 2 3 4
CONECT 2 3 7 12
CONECT 3 4 5 12
CONECT 4 9 14
CONECT 5 1 6 13
CONECT 6 1 11 18
CONECT 7 1 47 51
CONECT 8 1 80
CONECT 9 1
CONECT 10 1
CONECT 11 1 90 133
CONECT 12
CONECT 13 3 17 35
CONECT 14 3 20 22
CONECT 15 3
CONECT 16 3
CONECT 17 3 134 135
CONECT 18 19 20 21
CONECT 19 20 23 28
CONECT 20 21 22 28
CONECT 21 25 29
CONECT 22 6 18
CONECT 23 18
CONECT 24 18
CONECT 25 18
CONECT 26 18
CONECT 27 6 18 90
CONECT 28
CONECT 29 20 35 37
CONECT 30 20
CONECT 31 20
CONECT 32 20
CONECT 33 6 34 35
CONECT 34 35 38 43
CONECT 35 36 37 43
CONECT 36 13 33 40
CONECT 37 6 33
CONECT 38 33
CONECT 39 33
CONECT 40 33 47 48
CONECT 41 33
CONECT 42 6 33 80
CONECT 43
CONECT 44 13 35 134
CONECT 45 35
CONECT 46 35
CONECT 47 48 49 50
CONECT 48 49 56
CONECT 49 13 50 51
CONECT 50 53 57
CONECT 51 13 47
CONECT 52 47 80
CONECT 53 47
CONECT 54 47
CONECT 55 47
CONECT 56 49
CONECT 57 49
CONECT 58 49
CONECT 59 49
CONECT 60 13 49 134
CONECT 61 62 63 64
CONECT 62 63 67 72
CONECT 63 64 65 72
CONECT 64 69 74
CONECT 65 61 66 73
CONECT 66 61
CONECT 67 61
CONECT 68 61
CONECT 69 61
CONECT 70 61
CONECT 71 61
CONECT 72 76 86 87
CONECT 73 63 77 83
CONECT 74 63 75 101
CONECT 75 63 93 101
CONECT 76 63 86 104
CONECT 77 63 78 83
CONECT 78 79 80 81
CONECT 79 80 84 88
CONECT 80 81 82 88
CONECT 81 86 90
CONECT 82 78 83 89
CONECT 83 78 91 92
CONECT 84 78 85 113
CONECT 85 78 98 113
CONECT 86 78 87 104
CONECT 87 78 120
CONECT 88
CONECT 89 80
CONECT 90 6 42 80
CONECT 91 73 93 97
CONECT 92 73 95 98
CONECT 93 83 101
CONECT 94 83 90
CONECT 95 83
CONECT 96 83
CONECT 97 73
CONECT 98 73 113
CONECT 99 73
CONECT 100 73
CONECT 101 102 103 104
CONECT 102 74 105 109
CONECT 103 74 104 110
CONECT 104
CONECT 105 101
CONECT 106 101
CONECT 107 101
CONECT 108 90 101
CONECT 109 74
CONECT 110 74
CONECT 111 74
CONECT 112 74
CONECT 113 114 115 120
CONECT 114 84 117 121
CONECT 115 84 116 120
CONECT 116 84
CONECT 117 84
CONECT 118 84
CONECT 119 84
CONECT 120 72
CONECT 121 113
CONECT 122 113
CONECT 123 113
CONECT 124 113
CONECT 125 72 86 126
CONECT 126 86
CONECT 127 86
CONECT 128 86
CONECT 129 72 125
CONECT 130 72
CONECT 131 72
CONECT 132 27 90
CONECT 133 90
CONECT 134 13 135 136
CONECT 135
CONECT 136 44
CONECT 137 134
CONECT 138 60 134
CONECT 139 134
CONECT 140 134
MASTER 0 0 0 0 0 0 0 0 3 140 0 140 0
END

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@ -0,0 +1,44 @@
HEADER
HETATM 1 C UNK 0001 -0.778 -3.342 -0.910
HETATM 2 O UNK 0001 -1.251 -3.633 -1.994
HETATM 3 O UNK 0001 -0.469 -4.239 0.048
HETATM 4 C UNK 0001 -0.569 -1.952 -0.480
HETATM 5 C UNK 0001 -1.706 -1.156 -0.297
HETATM 6 C UNK 0001 -1.565 0.180 0.087
HETATM 7 C UNK 0001 -0.294 0.725 0.273
HETATM 8 C UNK 0001 0.843 -0.060 0.075
HETATM 9 C UNK 0001 0.703 -1.401 -0.291
HETATM 10 O UNK 0001 1.883 -2.113 -0.531
HETATM 11 C UNK 0001 2.213 -2.986 0.497
HETATM 12 C UNK 0001 3.539 -3.621 0.208
HETATM 13 O UNK 0001 1.510 -3.239 1.470
HETATM 14 H UNK 0001 -0.081 -3.852 0.870
HETATM 15 H UNK 0001 -2.698 -1.572 -0.462
HETATM 16 H UNK 0001 -2.449 0.799 0.229
HETATM 17 H UNK 0001 -0.189 1.769 0.561
HETATM 18 H UNK 0001 1.830 0.376 0.201
HETATM 19 H UNK 0001 4.294 -2.847 0.047
HETATM 20 H UNK 0001 3.844 -4.225 1.067
HETATM 21 H UNK 0001 3.456 -4.267 -0.669
CONECT 1 2 3 4
CONECT 2 1
CONECT 3 1 14
CONECT 4 1 5 9
CONECT 5 4 6 15
CONECT 6 5 7 16
CONECT 7 6 8 17
CONECT 8 7 9 18
CONECT 9 4 8 10
CONECT 10 9 11
CONECT 11 10 12 13
CONECT 12 11 19 20 21
CONECT 13 11
CONECT 14 3
CONECT 15 5
CONECT 16 6
CONECT 17 7
CONECT 18 8
CONECT 19 12
CONECT 20 12
CONECT 21 12
END

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@ -0,0 +1,122 @@
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

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@ -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

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@ -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

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@ -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

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@ -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

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@ -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

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@ -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

View File

@ -0,0 +1,665 @@
HEADER
REMARK Spartan exported Fri Jan 30 16:05:42 1998
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HETATM 194 C UNK 0001 2.786 4.032 4.728
HETATM 195 C UNK 0001 2.748 3.918 2.209
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HETATM 198 C UNK 0001 4.136 -0.500 2.389
HETATM 199 C UNK 0001 2.843 1.304 3.590
HETATM 200 C UNK 0001 1.660 -1.403 3.730
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HETATM 202 C UNK 0001 2.888 0.470 4.888
HETATM 203 C UNK 0001 2.849 0.356 2.370
HETATM 204 C UNK 0001 2.906 -2.373 1.230
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HETATM 206 C UNK 0001 4.238 -4.062 2.549
HETATM 207 C UNK 0001 2.945 -2.258 3.750
HETATM 208 C UNK 0001 1.761 -4.965 3.890
HETATM 209 C UNK 0001 4.282 -4.894 3.848
HETATM 210 C UNK 0001 2.990 -3.092 5.048
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HETATM 215 C UNK 0001 -0.970 3.036 4.832
HETATM 216 C UNK 0001 1.552 3.106 4.790
HETATM 217 C UNK 0001 0.259 4.910 5.991
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HETATM 220 C UNK 0001 0.304 4.076 7.289
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HETATM 222 C UNK 0001 0.322 1.233 3.631
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HETATM 240 C UNK 0001 -3.452 3.080 7.393
HETATM 241 C UNK 0001 -0.931 3.151 7.351
HETATM 242 C UNK 0001 -2.223 4.954 8.552
HETATM 243 C UNK 0001 -3.407 2.248 8.692
HETATM 244 C UNK 0001 -0.886 2.318 8.650
HETATM 245 C UNK 0001 -2.178 4.121 9.851
HETATM 246 C UNK 0001 -2.217 4.006 7.332
HETATM 247 C UNK 0001 -2.160 1.278 6.192
HETATM 248 C UNK 0001 -3.350 -0.482 7.553
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HETATM 252 C UNK 0001 -0.785 -1.244 8.811
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HETATM 255 C UNK 0001 -2.058 -2.284 6.352
HETATM 256 C UNK 0001 -3.249 -4.044 7.713
HETATM 257 C UNK 0001 -0.727 -3.973 7.671
HETATM 258 C UNK 0001 -2.019 -2.170 8.872
HETATM 259 C UNK 0001 -3.203 -4.876 9.013
HETATM 260 C UNK 0001 -0.683 -4.806 8.971
HETATM 261 C UNK 0001 -1.974 -3.003 10.171
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HETATM 266 C UNK 0001 6.701 -1.262 3.646
HETATM 267 C UNK 0001 4.016 5.906 5.887
HETATM 268 C UNK 0001 5.262 4.936 3.387
HETATM 269 C UNK 0001 4.072 3.176 4.748
HETATM 270 C UNK 0001 6.594 3.247 4.706
HETATM 271 C UNK 0001 5.301 5.050 5.907
HETATM 272 C UNK 0001 4.117 2.344 6.047
HETATM 273 C UNK 0001 6.638 2.414 6.005
HETATM 274 C UNK 0001 5.346 4.217 7.205
HETATM 275 C UNK 0001 5.307 4.102 4.687
HETATM 276 C UNK 0001 5.364 1.374 3.547
HETATM 277 C UNK 0001 4.174 -0.386 4.908
HETATM 278 C UNK 0001 6.695 -0.315 4.866
HETATM 279 C UNK 0001 5.403 1.488 6.067
HETATM 280 C UNK 0001 4.219 -1.218 6.207
HETATM 281 C UNK 0001 6.739 -1.148 6.165
HETATM 282 C UNK 0001 5.448 0.655 7.366
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

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@ -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

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@ -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

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@ -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

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@ -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

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@ -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

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@ -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

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@ -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

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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