[5fa2ba] | 1 | REMARK created by molecuilder on Thu Oct 6 12:03:11 2011, time step 0
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| 2 | ATOM 1 C 0tes 01 2.521 -1.357 -0.154 0.00 0.00 C 0
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| 3 | ATOM 2 C 0tes 01 3.937 -1.470 0.442 0.00 0.00 C 0
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| 4 | ATOM 3 C 0tes 01 4.523 -0.111 0.744 0.00 0.00 C 0
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| 5 | ATOM 4 C 0tes 01 3.576 0.989 1.033 0.00 0.00 C 0
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| 6 | ATOM 5 C 0tes 01 2.242 0.860 1.044 0.00 0.00 C 0
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| 7 | ATOM 6 C 0tes 01 1.267 1.895 1.550 0.00 0.00 C 0
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| 8 | ATOM 7 C 0tes 01 0.005 1.993 0.673 0.00 0.00 C 0
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| 9 | ATOM 8 C 0tes 01 -0.641 0.611 0.464 0.00 0.00 C 0
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| 10 | ATOM 9 C 0tes 01 -1.917 0.707 -0.393 0.00 0.00 C 0
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| 11 | ATOM 10 C 0tes 01 -2.559 -0.677 -0.603 0.00 0.00 C 0
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| 12 | ATOM 11 C 0tes 01 -1.554 -1.679 -1.201 0.00 0.00 C 0
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| 13 | ATOM 12 C 0tes 01 -0.278 -1.775 -0.344 0.00 0.00 C 0
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| 14 | ATOM 13 C 0tes 01 0.364 -0.391 -0.133 0.00 0.00 C 0
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| 15 | ATOM 14 C 0tes 01 1.626 -0.486 0.746 0.00 0.00 C 0
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| 16 | ATOM 15 C 0tes 01 1.306 -1.214 2.048 0.00 0.00 C 0
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| 17 | ATOM 16 C 0tes 01 -2.876 -1.316 0.745 0.00 0.00 C 0
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| 18 | ATOM 17 C 0tes 01 -3.934 -0.384 -1.233 0.00 0.00 C 0
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| 19 | ATOM 18 O 0tes 01 -4.863 -1.430 -0.937 0.00 0.00 O 0
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| 20 | ATOM 19 C 0tes 01 -4.374 0.941 -0.585 0.00 0.00 C 0
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| 21 | ATOM 20 C 0tes 01 -3.103 1.630 -0.055 0.00 0.00 C 0
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| 22 | ATOM 21 O 0tes 01 5.739 0.073 0.750 0.00 0.00 O 0
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| 23 | ATOM 22 H 0tes 01 -5.045 0.733 0.247 0.00 0.00 H 0
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| 24 | ATOM 23 H 0tes 01 -4.841 1.575 -1.336 0.00 0.00 H 0
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| 25 | ATOM 24 H 0tes 01 -3.175 1.744 1.025 0.00 0.00 H 0
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| 26 | ATOM 25 H 0tes 01 -2.971 2.585 -0.559 0.00 0.00 H 0
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| 27 | ATOM 26 H 0tes 01 0.268 2.421 -0.293 0.00 0.00 H 0
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| 28 | ATOM 27 H 0tes 01 -0.713 2.661 1.145 0.00 0.00 H 0
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| 29 | ATOM 28 H 0tes 01 0.979 1.652 2.571 0.00 0.00 H 0
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| 30 | ATOM 29 H 0tes 01 1.757 2.866 1.587 0.00 0.00 H 0
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| 31 | ATOM 30 H 0tes 01 -0.523 -2.212 0.622 0.00 0.00 H 0
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| 32 | ATOM 31 H 0tes 01 0.436 -2.436 -0.832 0.00 0.00 H 0
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| 33 | ATOM 32 H 0tes 01 -1.291 -1.369 -2.210 0.00 0.00 H 0
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| 34 | ATOM 33 H 0tes 01 -2.019 -2.660 -1.269 0.00 0.00 H 0
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| 35 | ATOM 34 H 0tes 01 3.898 -2.059 1.356 0.00 0.00 H 0
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| 36 | ATOM 35 H 0tes 01 4.582 -1.996 -0.258 0.00 0.00 H 0
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| 37 | ATOM 36 H 0tes 01 2.580 -0.913 -1.146 0.00 0.00 H 0
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| 38 | ATOM 37 H 0tes 01 2.086 -2.350 -0.245 0.00 0.00 H 0
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| 39 | ATOM 38 H 0tes 01 3.989 1.963 1.250 0.00 0.00 H 0
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| 40 | ATOM 39 H 0tes 01 -3.852 -0.280 -2.313 0.00 0.00 H 0
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| 41 | ATOM 40 H 0tes 01 -1.579 1.021 -1.378 0.00 0.00 H 0
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| 42 | ATOM 41 H 0tes 01 0.669 -0.012 -1.107 0.00 0.00 H 0
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| 43 | ATOM 42 H 0tes 01 -0.936 0.236 1.442 0.00 0.00 H 0
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| 44 | ATOM 43 H 0tes 01 0.862 -2.182 1.823 0.00 0.00 H 0
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| 45 | ATOM 44 H 0tes 01 0.605 -0.621 2.633 0.00 0.00 H 0
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| 46 | ATOM 45 H 0tes 01 2.222 -1.359 2.617 0.00 0.00 H 0
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| 47 | ATOM 46 H 0tes 01 -3.329 -2.293 0.586 0.00 0.00 H 0
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| 48 | ATOM 47 H 0tes 01 -3.568 -0.681 1.294 0.00 0.00 H 0
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| 49 | ATOM 48 H 0tes 01 -1.958 -1.431 1.317 0.00 0.00 H 0
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| 50 | ATOM 49 H 0tes 01 -5.209 -1.809 -1.760 0.00 0.00 H 0
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| 51 | CONECT 1 2 14 36 37
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| 52 | CONECT 2 1 3 34 35
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| 53 | CONECT 3 2 4 21
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| 54 | CONECT 4 3 5 38
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| 55 | CONECT 5 4 6 14
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| 56 | CONECT 6 5 7 28 29
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| 57 | CONECT 7 6 8 26 27
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| 58 | CONECT 8 7 9 13 42
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| 59 | CONECT 9 8 10 20 40
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| 60 | CONECT 10 9 11 16 17
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| 61 | CONECT 11 10 12 32 33
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| 62 | CONECT 12 11 13 30 31
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| 63 | CONECT 13 8 12 14 41
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| 64 | CONECT 14 1 5 13 15
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| 65 | CONECT 15 14 43 44 45
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| 66 | CONECT 16 10 46 47 48
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| 67 | CONECT 17 10 18 19 39
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| 68 | CONECT 18 17 49
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| 69 | CONECT 19 17 20 22 23
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| 70 | CONECT 20 9 19 24 25
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| 71 | CONECT 21 3
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| 72 | CONECT 22 19
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| 73 | CONECT 23 19
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| 74 | CONECT 24 20
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| 75 | CONECT 25 20
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| 76 | CONECT 26 7
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| 77 | CONECT 27 7
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| 78 | CONECT 28 6
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| 79 | CONECT 29 6
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| 80 | CONECT 30 12
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| 81 | CONECT 31 12
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| 82 | CONECT 32 11
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| 83 | CONECT 33 11
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| 84 | CONECT 34 2
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| 85 | CONECT 35 2
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| 86 | CONECT 36 1
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| 87 | CONECT 37 1
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| 88 | CONECT 38 4
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| 89 | CONECT 39 17
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| 90 | CONECT 40 9
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| 91 | CONECT 41 13
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| 92 | CONECT 42 8
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| 93 | CONECT 43 15
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| 94 | CONECT 44 15
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| 95 | CONECT 45 15
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| 96 | CONECT 46 16
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| 97 | CONECT 47 16
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| 98 | CONECT 48 16
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| 99 | CONECT 49 18
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| 100 | END
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