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PM7 Cs(+)(H2O)3.Br H=-238.2 HR=PW91D D=5.9 DR=PW91D Cs 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0 O 3.31985019 +1 0.0000000 +0 0.0000000 +0 1 0 0 O 3.21491202 +1 98.6024058 +1 0.0000000 +0 1 2 0 Br 3.27213234 +1 61.1248255 +1 51.9364010 +1 3 1 2 O 3.23828889 +1 94.0756543 +1 103.2626452 +1 1 2 3 H 0.96932690 +1 91.5390199 +1 -58.1109086 +1 2 1 3 H 0.95335929 +1 150.2970760 +1 124.8664154 +1 2 1 6 H 0.96525777 +1 100.8905751 +1 51.9888669 +1 3 1 4 H 0.96548947 +1 99.3573785 +1 -1.2839330 +1 3 1 2 H 0.96523669 +1 99.6074212 +1 -105.2894562 +1 5 1 2 H 0.96446078 +1 100.0473176 +1 105.1934024 +1 5 1 10