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SYMMETRY PM7 BH3CO H=-26.6 HR=HLKS1979 D=1.80 DR=SPW1949 I=11.92 IR=LL1970 C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 B 1.49268026 +1 0.0000000 +0 0.0000000 +0 1 0 0 H 1.19890921 +1 118.5103137 +1 0.0000000 +0 2 1 0 H 1.19890921 +0 118.5103137 +0 120.0000000 +0 2 1 3 H 1.19890921 +0 118.5103137 +0 -120.0000000 +0 2 1 3 O 1.13857506 +1 180.0000000 +0 180.0000000 +0 1 2 3