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caffeine_v2.inp
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atom 6 0.2829989 0.6335390 -0.4785570
atom 6 0.7290509 2.5034330 -2.1718060
atom 6 1.1016289 -0.3454790 0.0974320
atom 6 1.4287239 -2.4562630 1.3895950
atom 6 2.4040319 0.8353980 -1.2526270
atom 6 -0.8031261 -1.2973840 1.2372100
atom 6 -1.1344451 0.7601330 -0.1863430
atom 6 -3.0689851 -0.2425030 1.0814520
atom 7 0.6292489 -1.2564690 1.0697420
atom 7 1.1285439 1.3777340 -1.3291280
atom 7 2.3992149 -0.2117940 -0.3867020
atom 7 -1.6181631 -0.1944070 0.7800420
atom 8 -1.3157811 -2.2282480 1.8435300
atom 8 -1.8987351 1.5853580 -0.6642930
atom 1 0.0860159 3.1974880 -1.6113570
atom 1 0.1627289 2.1534290 -3.0470220
atom 1 1.1585859 -2.8186080 2.3909050
atom 1 1.2609999 -3.2702860 0.6700770
atom 1 1.6151119 3.0480810 -2.5238570
atom 1 2.4966699 -2.2014450 1.3882940
atom 1 3.2914469 1.1819630 -1.7912400
atom 1 -3.2344411 -0.6327070 2.0952140
atom 1 -3.5004451 0.7664220 1.0309890
atom 1 -3.6008801 -0.8873850 0.3684490
bond 1 3 2
bond 1 7
bond 3 9
bond 4 9
bond 6 9
bond 1 10
bond 2 10
bond 5 10
bond 3 11
bond 5 11 2
bond 6 12
bond 7 12
bond 8 12
bond 6 13 2
bond 7 14 2
bond 2 15
bond 2 16
bond 4 17
bond 4 18
bond 2 19
bond 4 20
bond 5 21
bond 8 22
bond 8 23
bond 8 24