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quack/mol/maleimide.xyz

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2020-10-12 14:30:00 +02:00
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Maleimide,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 1.15016879 0.13317038
C 0.00000000 -1.15016879 0.13317038
C 0.00000000 0.66791856 -1.28160874
C 0.00000000 -0.66791856 -1.28160874
N 0.00000000 0.00000000 0.91200910
O 0.00000000 2.28979857 0.53524897
O 0.00000000 -2.28979857 0.53524897
H 0.00000000 0.00000000 1.91671213
H 0.00000000 1.34909216 -2.11477390
H 0.00000000 -1.34909216 -2.11477390