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mgporph.txt

AM1 GNORM=0.01 T=600 SYMMETRY EXTERNAL=MG
Magnesium porphyrin uses external Mg parameter file MG
(C) Michael C. Hutter 1997
XX
N 2.064400 1 0.000000 0 0.000000 0 1 0 0
C 1.372700 1 126.403700 1 0.000000 0 2 1 0
C 1.446500 1 109.434900 1 180.000000 0 3 2 1
C 1.400500 1 124.975200 1 0.000000 0 3 2 1
C 1.372700 0 107.188600 1 0.000000 0 2 3 4
C 1.446500 0 109.434900 0 180.000000 0 6 2 1
H 1.083000 1 125.075800 1 180.000000 0 4 3 2
H 1.086700 1 116.377500 1 180.000000 0 5 3 2
H 1.083000 0 125.075800 0 180.000000 0 7 6 2
N 2.064400 0 90.000000 0 0.000000 0 1 2 3
C 1.372700 0 126.403700 0 180.000000 0 11 1 2
C 1.446500 0 109.434900 0 180.000000 0 12 11 1
C 1.400500 0 124.975200 0 0.000000 0 12 11 1
C 1.372700 0 107.188600 0 0.000000 0 11 12 13
C 1.446500 0 109.434900 0 180.000000 0 15 11 1
H 1.083000 0 125.075800 0 180.000000 0 13 12 11
H 1.086700 0 116.377500 0 180.000000 0 14 12 11
H 1.083000 0 125.075800 0 180.000000 0 16 15 11
N 2.064400 0 90.000000 0 0.000000 0 1 11 12
C 1.372700 0 126.403700 0 180.000000 0 20 1 11
C 1.446500 0 109.434900 0 180.000000 0 21 20 1
C 1.400500 0 124.975200 0 0.000000 0 21 20 1
C 1.372700 0 107.188600 0 0.000000 0 20 21 22
C 1.446500 0 109.434900 0 180.000000 0 24 20 1
H 1.083000 0 125.075800 0 180.000000 0 22 21 20
H 1.086700 0 116.377500 0 180.000000 0 23 21 20
H 1.083000 0 125.075800 0 180.000000 0 25 24 20
N 2.064400 0 90.000000 0 0.000000 0 1 20 21
C 1.372700 0 126.403700 0 180.000000 0 29 1 20
C 1.446500 0 109.434900 0 180.000000 0 30 29 1
C 1.400500 0 124.975200 0 0.000000 0 30 29 1
C 1.372700 0 107.188600 0 0.000000 0 29 30 31
C 1.446500 0 109.434900 0 180.000000 0 33 29 1
H 1.083000 0 125.075800 0 180.000000 0 31 30 29
H 1.086700 0 116.377500 0 180.000000 0 32 30 29
H 1.083000 0 125.075800 0 180.000000 0 34 33 29
Mg 2.064400 0 126.403700 0 0.000000 0 2 3 5
0
2 1 11 20 29 38
3 1 6 12 15 21 24 30 33
4 1 7 13 16 22 25 31 34
5 1 14 23 32
8 1 10 17 19 26 28 35 37
9 1 18 27 36
3 2 12 21 30 38
4 2 7 13 16 22 25 31 34
5 2 14 23 32
6 2 15 24 33
8 2 10 17 19 26 28 35 37
9 2 18 27 36

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