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Caffeine
C 0.8423320060 -0.3654865620 0.0000000000
C -0.2841017540 -1.1961236000 0.0000000000
N 2.0294818880 -1.1042264700 0.0000000000
N 0.0774743850 -2.5357317920 0.0000000000
N -1.6472646000 -0.6177952290 0.0000000000
C 1.4531962870 -2.3678913120 0.0000000000
C 0.6373131870 1.1735112670 0.0000000000
C -1.7812691930 0.7688916330 0.0000000000
N -0.6771444680 1.6306355000 0.0000000000
O 1.6106752160 1.9349693060 0.0000000000
O -2.9202890400 1.2510058880 0.0000000000
C -0.9202462430 3.1094501020 0.0000000000
C -2.8623938560 -1.4824503660 0.0000000000
C 3.4552156930 -0.6811094280 0.0000000000
H 2.0878150460 -3.2451913360 0.0000000000
H -1.4989252090 3.4222116470 -0.8897886280
H -1.4989252090 3.4222116470 0.8897886280
H 0.0071905670 3.7148499490 0.0000000000
H -3.4903070930 -1.2888938190 -0.8907763360
H -3.4903070930 -1.2888938190 0.8907763360
H -2.6289534570 -2.5638654230 0.0000000000
H 4.1360211370 -1.5529079440 0.0000000000
H 3.6817059520 -0.0685850980 0.8931597470
H 3.6817059520 -0.0685850980 -0.8931597470
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