24 uracil dimer (hydrogen bonded) -0.5 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O 0.50000 0.00000 0.00000 C -0.16400 1.03700 -0.00600 N 0.39100 2.28600 -0.01300 H 1.41800 2.33400 -0.01400 C -0.36500 3.42700 -0.02000 H 0.20000 4.34800 -0.02500 C -1.71400 3.40400 -0.02000 H -2.29400 4.31100 -0.02500 C -2.41000 2.13200 -0.01200 O -3.61600 1.95900 -0.01100 N -1.53500 1.02900 -0.00600 H -1.96900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) -0.4 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O 0.40000 0.00000 0.00000 C -0.26400 1.03700 -0.00600 N 0.29100 2.28600 -0.01300 H 1.31800 2.33400 -0.01400 C -0.46500 3.42700 -0.02000 H 0.10000 4.34800 -0.02500 C -1.81400 3.40400 -0.02000 H -2.39400 4.31100 -0.02500 C -2.51000 2.13200 -0.01200 O -3.71600 1.95900 -0.01100 N -1.63500 1.02900 -0.00600 H -2.06900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) -0.3 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O 0.30000 0.00000 0.00000 C -0.36400 1.03700 -0.00600 N 0.19100 2.28600 -0.01300 H 1.21800 2.33400 -0.01400 C -0.56500 3.42700 -0.02000 H 0.00000 4.34800 -0.02500 C -1.91400 3.40400 -0.02000 H -2.49400 4.31100 -0.02500 C -2.61000 2.13200 -0.01200 O -3.81600 1.95900 -0.01100 N -1.73500 1.02900 -0.00600 H -2.16900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) -0.2 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O 0.20000 0.00000 0.00000 C -0.46400 1.03700 -0.00600 N 0.09100 2.28600 -0.01300 H 1.11800 2.33400 -0.01400 C -0.66500 3.42700 -0.02000 H -0.10000 4.34800 -0.02500 C -2.01400 3.40400 -0.02000 H -2.59400 4.31100 -0.02500 C -2.71000 2.13200 -0.01200 O -3.91600 1.95900 -0.01100 N -1.83500 1.02900 -0.00600 H -2.26900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) -0.1 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O 0.10000 0.00000 0.00000 C -0.56400 1.03700 -0.00600 N -0.00900 2.28600 -0.01300 H 1.01800 2.33400 -0.01400 C -0.76500 3.42700 -0.02000 H -0.20000 4.34800 -0.02500 C -2.11400 3.40400 -0.02000 H -2.69400 4.31100 -0.02500 C -2.81000 2.13200 -0.01200 O -4.01600 1.95900 -0.01100 N -1.93500 1.02900 -0.00600 H -2.36900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 0.0 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O 0.00000 0.00000 0.00000 C -0.66400 1.03700 -0.00600 N -0.10900 2.28600 -0.01300 H 0.91800 2.33400 -0.01400 C -0.86500 3.42700 -0.02000 H -0.30000 4.34800 -0.02500 C -2.21400 3.40400 -0.02000 H -2.79400 4.31100 -0.02500 C -2.91000 2.13200 -0.01200 O -4.11600 1.95900 -0.01100 N -2.03500 1.02900 -0.00600 H -2.46900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 0.1 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -0.10000 0.00000 0.00000 C -0.76400 1.03700 -0.00600 N -0.20900 2.28600 -0.01300 H 0.81800 2.33400 -0.01400 C -0.96500 3.42700 -0.02000 H -0.40000 4.34800 -0.02500 C -2.31400 3.40400 -0.02000 H -2.89400 4.31100 -0.02500 C -3.01000 2.13200 -0.01200 O -4.21600 1.95900 -0.01100 N -2.13500 1.02900 -0.00600 H -2.56900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 0.3 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -0.30000 0.00000 0.00000 C -0.96400 1.03700 -0.00600 N -0.40900 2.28600 -0.01300 H 0.61800 2.33400 -0.01400 C -1.16500 3.42700 -0.02000 H -0.60000 4.34800 -0.02500 C -2.51400 3.40400 -0.02000 H -3.09400 4.31100 -0.02500 C -3.21000 2.13200 -0.01200 O -4.41600 1.95900 -0.01100 N -2.33500 1.02900 -0.00600 H -2.76900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 0.6 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -0.60000 0.00000 0.00000 C -1.26400 1.03700 -0.00600 N -0.70900 2.28600 -0.01300 H 0.31800 2.33400 -0.01400 C -1.46500 3.42700 -0.02000 H -0.90000 4.34800 -0.02500 C -2.81400 3.40400 -0.02000 H -3.39400 4.31100 -0.02500 C -3.51000 2.13200 -0.01200 O -4.71600 1.95900 -0.01100 N -2.63500 1.02900 -0.00600 H -3.06900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 1.0 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -1.00000 0.00000 0.00000 C -1.66400 1.03700 -0.00600 N -1.10900 2.28600 -0.01300 H -0.08200 2.33400 -0.01400 C -1.86500 3.42700 -0.02000 H -1.30000 4.34800 -0.02500 C -3.21400 3.40400 -0.02000 H -3.79400 4.31100 -0.02500 C -3.91000 2.13200 -0.01200 O -5.11600 1.95900 -0.01100 N -3.03500 1.02900 -0.00600 H -3.46900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 2.0 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -2.00000 0.00000 0.00000 C -2.66400 1.03700 -0.00600 N -2.10900 2.28600 -0.01300 H -1.08200 2.33400 -0.01400 C -2.86500 3.42700 -0.02000 H -2.30000 4.34800 -0.02500 C -4.21400 3.40400 -0.02000 H -4.79400 4.31100 -0.02500 C -4.91000 2.13200 -0.01200 O -6.11600 1.95900 -0.01100 N -4.03500 1.02900 -0.00600 H -4.46900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 5.0 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -5.00000 0.00000 0.00000 C -5.66400 1.03700 -0.00600 N -5.10900 2.28600 -0.01300 H -4.08200 2.33400 -0.01400 C -5.86500 3.42700 -0.02000 H -5.30000 4.34800 -0.02500 C -7.21400 3.40400 -0.02000 H -7.79400 4.31100 -0.02500 C -7.91000 2.13200 -0.01200 O -9.11600 1.95900 -0.01100 N -7.03500 1.02900 -0.00600 H -7.46900 0.11700 -0.00100 24 uracil dimer (hydrogen bonded) 10.0 O 2.69200 2.33400 -0.01400 C 3.35700 1.29700 -0.00800 N 2.80100 0.04800 -0.00000 H 1.77500 -0.00000 -0.00000 C 3.55700 -1.09300 0.00600 H 2.99200 -2.01400 0.01200 C 4.90700 -1.07000 0.00600 H 5.48600 -1.97600 0.01100 C 5.60200 0.20300 -0.00100 O 6.80800 0.37600 -0.00200 N 4.72700 1.30500 -0.00800 H 5.16200 2.21800 -0.01300 O -10.00000 0.00000 0.00000 C -10.66400 1.03700 -0.00600 N -10.10900 2.28600 -0.01300 H -9.08200 2.33400 -0.01400 C -10.86500 3.42700 -0.02000 H -10.30000 4.34800 -0.02500 C -12.21400 3.40400 -0.02000 H -12.79400 4.31100 -0.02500 C -12.91000 2.13200 -0.01200 O -14.11600 1.95900 -0.01100 N -12.03500 1.02900 -0.00600 H -12.46900 0.11700 -0.00100 24 uracil dimer (stacked structure) -0.5 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.71000 0.58600 2.38500 C 0.54300 0.44600 1.18900 N 0.30700 1.50500 0.33100 H 0.35900 2.41700 0.75500 C 0.20500 1.36900 -1.02600 H 0.05600 2.28700 -1.57400 C 0.29300 0.16600 -1.63000 H 0.21200 0.06700 -2.69900 C 0.54500 -1.02200 -0.83600 O 0.73200 -2.14900 -1.27100 N 0.58300 -0.77300 0.54100 H 0.81100 -1.56200 1.13500 24 uracil dimer (stacked structure) -0.4 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.61000 0.58600 2.38500 C 0.44300 0.44600 1.18900 N 0.20700 1.50500 0.33100 H 0.25900 2.41700 0.75500 C 0.10500 1.36900 -1.02600 H -0.04400 2.28700 -1.57400 C 0.19300 0.16600 -1.63000 H 0.11200 0.06700 -2.69900 C 0.44500 -1.02200 -0.83600 O 0.63200 -2.14900 -1.27100 N 0.48300 -0.77300 0.54100 H 0.71100 -1.56200 1.13500 24 uracil dimer (stacked structure) -0.3 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.51000 0.58600 2.38500 C 0.34300 0.44600 1.18900 N 0.10700 1.50500 0.33100 H 0.15900 2.41700 0.75500 C 0.00500 1.36900 -1.02600 H -0.14400 2.28700 -1.57400 C 0.09300 0.16600 -1.63000 H 0.01200 0.06700 -2.69900 C 0.34500 -1.02200 -0.83600 O 0.53200 -2.14900 -1.27100 N 0.38300 -0.77300 0.54100 H 0.61100 -1.56200 1.13500 24 uracil dimer (stacked structure) -0.2 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.41000 0.58600 2.38500 C 0.24300 0.44600 1.18900 N 0.00700 1.50500 0.33100 H 0.05900 2.41700 0.75500 C -0.09500 1.36900 -1.02600 H -0.24400 2.28700 -1.57400 C -0.00700 0.16600 -1.63000 H -0.08800 0.06700 -2.69900 C 0.24500 -1.02200 -0.83600 O 0.43200 -2.14900 -1.27100 N 0.28300 -0.77300 0.54100 H 0.51100 -1.56200 1.13500 24 uracil dimer (stacked structure) -0.1 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.31000 0.58600 2.38500 C 0.14300 0.44600 1.18900 N -0.09300 1.50500 0.33100 H -0.04100 2.41700 0.75500 C -0.19500 1.36900 -1.02600 H -0.34400 2.28700 -1.57400 C -0.10700 0.16600 -1.63000 H -0.18800 0.06700 -2.69900 C 0.14500 -1.02200 -0.83600 O 0.33200 -2.14900 -1.27100 N 0.18300 -0.77300 0.54100 H 0.41100 -1.56200 1.13500 24 uracil dimer (stacked structure) 0.0 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.21000 0.58600 2.38500 C 0.04300 0.44600 1.18900 N -0.19300 1.50500 0.33100 H -0.14100 2.41700 0.75500 C -0.29500 1.36900 -1.02600 H -0.44400 2.28700 -1.57400 C -0.20700 0.16600 -1.63000 H -0.28800 0.06700 -2.69900 C 0.04500 -1.02200 -0.83600 O 0.23200 -2.14900 -1.27100 N 0.08300 -0.77300 0.54100 H 0.31100 -1.56200 1.13500 24 uracil dimer (stacked structure) 0.1 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O 0.11000 0.58600 2.38500 C -0.05700 0.44600 1.18900 N -0.29300 1.50500 0.33100 H -0.24100 2.41700 0.75500 C -0.39500 1.36900 -1.02600 H -0.54400 2.28700 -1.57400 C -0.30700 0.16600 -1.63000 H -0.38800 0.06700 -2.69900 C -0.05500 -1.02200 -0.83600 O 0.13200 -2.14900 -1.27100 N -0.01700 -0.77300 0.54100 H 0.21100 -1.56200 1.13500 24 uracil dimer (stacked structure) 0.3 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O -0.09000 0.58600 2.38500 C -0.25700 0.44600 1.18900 N -0.49300 1.50500 0.33100 H -0.44100 2.41700 0.75500 C -0.59500 1.36900 -1.02600 H -0.74400 2.28700 -1.57400 C -0.50700 0.16600 -1.63000 H -0.58800 0.06700 -2.69900 C -0.25500 -1.02200 -0.83600 O -0.06800 -2.14900 -1.27100 N -0.21700 -0.77300 0.54100 H 0.01100 -1.56200 1.13500 24 uracil dimer (stacked structure) 0.6 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O -0.39000 0.58600 2.38500 C -0.55700 0.44600 1.18900 N -0.79300 1.50500 0.33100 H -0.74100 2.41700 0.75500 C -0.89500 1.36900 -1.02600 H -1.04400 2.28700 -1.57400 C -0.80700 0.16600 -1.63000 H -0.88800 0.06700 -2.69900 C -0.55500 -1.02200 -0.83600 O -0.36800 -2.14900 -1.27100 N -0.51700 -0.77300 0.54100 H -0.28900 -1.56200 1.13500 24 uracil dimer (stacked structure) 1.0 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O -0.79000 0.58600 2.38500 C -0.95700 0.44600 1.18900 N -1.19300 1.50500 0.33100 H -1.14100 2.41700 0.75500 C -1.29500 1.36900 -1.02600 H -1.44400 2.28700 -1.57400 C -1.20700 0.16600 -1.63000 H -1.28800 0.06700 -2.69900 C -0.95500 -1.02200 -0.83600 O -0.76800 -2.14900 -1.27100 N -0.91700 -0.77300 0.54100 H -0.68900 -1.56200 1.13500 24 uracil dimer (stacked structure) 2.0 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O -1.79000 0.58600 2.38500 C -1.95700 0.44600 1.18900 N -2.19300 1.50500 0.33100 H -2.14100 2.41700 0.75500 C -2.29500 1.36900 -1.02600 H -2.44400 2.28700 -1.57400 C -2.20700 0.16600 -1.63000 H -2.28800 0.06700 -2.69900 C -1.95500 -1.02200 -0.83600 O -1.76800 -2.14900 -1.27100 N -1.91700 -0.77300 0.54100 H -1.68900 -1.56200 1.13500 24 uracil dimer (stacked structure) 5.0 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O -4.79000 0.58600 2.38500 C -4.95700 0.44600 1.18900 N -5.19300 1.50500 0.33100 H -5.14100 2.41700 0.75500 C -5.29500 1.36900 -1.02600 H -5.44400 2.28700 -1.57400 C -5.20700 0.16600 -1.63000 H -5.28800 0.06700 -2.69900 C -4.95500 -1.02200 -0.83600 O -4.76800 -2.14900 -1.27100 N -4.91700 -0.77300 0.54100 H -4.68900 -1.56200 1.13500 24 uracil dimer (stacked structure) 10.0 O 2.95600 -1.76500 1.70800 C 3.12200 -1.01100 0.76900 N 3.35900 -1.45000 -0.52000 H 3.30700 -2.44800 -0.64700 C 3.46000 -0.61300 -1.59700 H 3.61000 -1.09900 -2.55000 C 3.37300 0.72700 -1.46900 H 3.45400 1.37900 -2.32100 C 3.12100 1.31000 -0.16400 O 2.93400 2.49500 0.06700 N 3.08300 0.36700 0.87000 H 2.85500 0.71900 1.79200 O -9.79000 0.58600 2.38500 C -9.95700 0.44600 1.18900 N -10.19300 1.50500 0.33100 H -10.14100 2.41700 0.75500 C -10.29500 1.36900 -1.02600 H -10.44400 2.28700 -1.57400 C -10.20700 0.16600 -1.63000 H -10.28800 0.06700 -2.69900 C -9.95500 -1.02200 -0.83600 O -9.76800 -2.14900 -1.27100 N -9.91700 -0.77300 0.54100 H -9.68900 -1.56200 1.13500 12 methanol dimer -0.2 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -0.16200 0.58900 -0.24300 H -0.29000 1.32000 0.55600 H -1.14000 0.30200 -0.62600 H 0.40800 1.04700 -1.04600 O 0.58000 -0.54900 0.19400 H 0.10000 -0.97900 0.92800 12 methanol dimer 0.0 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -0.36200 0.58900 -0.24300 H -0.49000 1.32000 0.55600 H -1.34000 0.30200 -0.62600 H 0.20800 1.04700 -1.04600 O 0.38000 -0.54900 0.19400 H -0.10000 -0.97900 0.92800 12 methanol dimer 0.2 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -0.56200 0.58900 -0.24300 H -0.69000 1.32000 0.55600 H -1.54000 0.30200 -0.62600 H 0.00800 1.04700 -1.04600 O 0.18000 -0.54900 0.19400 H -0.30000 -0.97900 0.92800 12 methanol dimer 0.5 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -0.86200 0.58900 -0.24300 H -0.99000 1.32000 0.55600 H -1.84000 0.30200 -0.62600 H -0.29200 1.04700 -1.04600 O -0.12000 -0.54900 0.19400 H -0.60000 -0.97900 0.92800 12 methanol dimer 1.0 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -1.36200 0.58900 -0.24300 H -1.49000 1.32000 0.55600 H -2.34000 0.30200 -0.62600 H -0.79200 1.04700 -1.04600 O -0.62000 -0.54900 0.19400 H -1.10000 -0.97900 0.92800 12 methanol dimer 2.0 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -2.36200 0.58900 -0.24300 H -2.49000 1.32000 0.55600 H -3.34000 0.30200 -0.62600 H -1.79200 1.04700 -1.04600 O -1.62000 -0.54900 0.19400 H -2.10000 -0.97900 0.92800 12 methanol dimer 4.0 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -4.36200 0.58900 -0.24300 H -4.49000 1.32000 0.55600 H -5.34000 0.30200 -0.62600 H -3.79200 1.04700 -1.04600 O -3.62000 -0.54900 0.19400 H -4.10000 -0.97900 0.92800 12 methanol dimer 8.0 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -8.36200 0.58900 -0.24300 H -8.49000 1.32000 0.55600 H -9.34000 0.30200 -0.62600 H -7.79200 1.04700 -1.04600 O -7.62000 -0.54900 0.19400 H -8.10000 -0.97900 0.92800 12 methanol dimer 12.0 C 3.64500 -0.23600 -0.58200 H 3.70300 -1.32600 -0.59700 H 3.16100 0.09400 -1.50400 H 4.65900 0.15700 -0.57300 O 2.98100 0.24900 0.57300 H 2.06400 -0.07600 0.51500 C -12.36200 0.58900 -0.24300 H -12.49000 1.32000 0.55600 H -13.34000 0.30200 -0.62600 H -11.79200 1.04700 -1.04600 O -11.62000 -0.54900 0.19400 H -12.10000 -0.97900 0.92800 14 methylammonium...methanol -0.2 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -0.34200 0.37700 0.32500 H -0.46800 0.04800 1.35500 H -1.27200 0.23000 -0.22200 H -0.09300 1.43300 0.31600 O 0.73800 -0.31000 -0.31300 H 0.54800 -1.27000 -0.34800 14 methylammonium...methanol 0.0 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -0.54200 0.37700 0.32500 H -0.66800 0.04800 1.35500 H -1.47200 0.23000 -0.22200 H -0.29300 1.43300 0.31600 O 0.53800 -0.31000 -0.31300 H 0.34800 -1.27000 -0.34800 14 methylammonium...methanol 0.2 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -0.74200 0.37700 0.32500 H -0.86800 0.04800 1.35500 H -1.67200 0.23000 -0.22200 H -0.49300 1.43300 0.31600 O 0.33800 -0.31000 -0.31300 H 0.14800 -1.27000 -0.34800 14 methylammonium...methanol 0.5 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -1.04200 0.37700 0.32500 H -1.16800 0.04800 1.35500 H -1.97200 0.23000 -0.22200 H -0.79300 1.43300 0.31600 O 0.03800 -0.31000 -0.31300 H -0.15200 -1.27000 -0.34800 14 methylammonium...methanol 1.0 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -1.54200 0.37700 0.32500 H -1.66800 0.04800 1.35500 H -2.47200 0.23000 -0.22200 H -1.29300 1.43300 0.31600 O -0.46200 -0.31000 -0.31300 H -0.65200 -1.27000 -0.34800 14 methylammonium...methanol 2.0 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -2.54200 0.37700 0.32500 H -2.66800 0.04800 1.35500 H -3.47200 0.23000 -0.22200 H -2.29300 1.43300 0.31600 O -1.46200 -0.31000 -0.31300 H -1.65200 -1.27000 -0.34800 14 methylammonium...methanol 4.0 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -4.54200 0.37700 0.32500 H -4.66800 0.04800 1.35500 H -5.47200 0.23000 -0.22200 H -4.29300 1.43300 0.31600 O -3.46200 -0.31000 -0.31300 H -3.65200 -1.27000 -0.34800 14 methylammonium...methanol 8.0 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -8.54200 0.37700 0.32500 H -8.66800 0.04800 1.35500 H -9.47200 0.23000 -0.22200 H -8.29300 1.43300 0.31600 O -7.46200 -0.31000 -0.31300 H -7.65200 -1.27000 -0.34800 14 methylammonium...methanol 12.0 N 3.13500 0.46000 -0.40000 H 2.11500 0.23700 -0.41300 H 3.48400 0.44200 -1.36500 H 3.25800 1.41800 -0.05300 C 3.84900 -0.52200 0.45500 H 3.44400 -0.46100 1.45900 H 3.68500 -1.51300 0.04700 H 4.90700 -0.28900 0.46100 C -12.54200 0.37700 0.32500 H -12.66800 0.04800 1.35500 H -13.47200 0.23000 -0.22200 H -12.29300 1.43300 0.31600 O -11.46200 -0.31000 -0.31300 H -11.65200 -1.27000 -0.34800 15 acetate...methylammonium -0.2 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 2.91500 -0.64000 -0.12200 H 1.87200 -0.72800 0.30800 H 2.83600 -0.80800 -1.12000 H 3.53200 -1.34900 0.26300 C 3.41800 0.72400 0.13700 H 4.39500 0.86700 -0.31300 H 3.48400 0.86900 1.21100 H 2.70200 1.42100 -0.28300 15 acetate...methylammonium 0.0 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 3.11500 -0.64000 -0.12200 H 2.07200 -0.72800 0.30800 H 3.03600 -0.80800 -1.12000 H 3.73200 -1.34900 0.26300 C 3.61800 0.72400 0.13700 H 4.59500 0.86700 -0.31300 H 3.68400 0.86900 1.21100 H 2.90200 1.42100 -0.28300 15 acetate...methylammonium 0.2 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 3.31500 -0.64000 -0.12200 H 2.27200 -0.72800 0.30800 H 3.23600 -0.80800 -1.12000 H 3.93200 -1.34900 0.26300 C 3.81800 0.72400 0.13700 H 4.79500 0.86700 -0.31300 H 3.88400 0.86900 1.21100 H 3.10200 1.42100 -0.28300 15 acetate...methylammonium 0.5 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 3.61500 -0.64000 -0.12200 H 2.57200 -0.72800 0.30800 H 3.53600 -0.80800 -1.12000 H 4.23200 -1.34900 0.26300 C 4.11800 0.72400 0.13700 H 5.09500 0.86700 -0.31300 H 4.18400 0.86900 1.21100 H 3.40200 1.42100 -0.28300 15 acetate...methylammonium 1.0 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 4.11500 -0.64000 -0.12200 H 3.07200 -0.72800 0.30800 H 4.03600 -0.80800 -1.12000 H 4.73200 -1.34900 0.26300 C 4.61800 0.72400 0.13700 H 5.59500 0.86700 -0.31300 H 4.68400 0.86900 1.21100 H 3.90200 1.42100 -0.28300 15 acetate...methylammonium 2.0 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 5.11500 -0.64000 -0.12200 H 4.07200 -0.72800 0.30800 H 5.03600 -0.80800 -1.12000 H 5.73200 -1.34900 0.26300 C 5.61800 0.72400 0.13700 H 6.59500 0.86700 -0.31300 H 5.68400 0.86900 1.21100 H 4.90200 1.42100 -0.28300 15 acetate...methylammonium 4.0 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 7.11500 -0.64000 -0.12200 H 6.07200 -0.72800 0.30800 H 7.03600 -0.80800 -1.12000 H 7.73200 -1.34900 0.26300 C 7.61800 0.72400 0.13700 H 8.59500 0.86700 -0.31300 H 7.68400 0.86900 1.21100 H 6.90200 1.42100 -0.28300 15 acetate...methylammonium 8.0 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 11.11500 -0.64000 -0.12200 H 10.07200 -0.72800 0.30800 H 11.03600 -0.80800 -1.12000 H 11.73200 -1.34900 0.26300 C 11.61800 0.72400 0.13700 H 12.59500 0.86700 -0.31300 H 11.68400 0.86900 1.21100 H 10.90200 1.42100 -0.28300 15 acetate...methylammonium 12.0 C 0.08100 0.00300 -0.03900 O 0.75600 -0.69000 0.80900 O 0.55500 0.51100 -1.07400 C -1.38800 0.18100 0.29400 H -1.86200 -0.79500 0.37900 H -1.89200 0.76900 -0.46600 H -1.48400 0.67200 1.26100 N 15.11500 -0.64000 -0.12200 H 14.07200 -0.72800 0.30800 H 15.03600 -0.80800 -1.12000 H 15.73200 -1.34900 0.26300 C 15.61800 0.72400 0.13700 H 16.59500 0.86700 -0.31300 H 15.68400 0.86900 1.21100 H 14.90200 1.42100 -0.28300 13 acetate...methanol -0.2 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 4.45000 -0.21900 0.56700 H 5.50600 -0.06100 0.36300 H 4.29400 -1.28200 0.76400 H 4.18500 0.34100 1.46600 O 3.72000 0.22200 -0.56600 H 2.77900 0.08700 -0.35400 13 acetate...methanol 0.0 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 4.65000 -0.21900 0.56700 H 5.70600 -0.06100 0.36300 H 4.49400 -1.28200 0.76400 H 4.38500 0.34100 1.46600 O 3.92000 0.22200 -0.56600 H 2.97900 0.08700 -0.35400 13 acetate...methanol 0.2 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 4.85000 -0.21900 0.56700 H 5.90600 -0.06100 0.36300 H 4.69400 -1.28200 0.76400 H 4.58500 0.34100 1.46600 O 4.12000 0.22200 -0.56600 H 3.17900 0.08700 -0.35400 13 acetate...methanol 0.5 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 5.15000 -0.21900 0.56700 H 6.20600 -0.06100 0.36300 H 4.99400 -1.28200 0.76400 H 4.88500 0.34100 1.46600 O 4.42000 0.22200 -0.56600 H 3.47900 0.08700 -0.35400 13 acetate...methanol 1.0 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 5.65000 -0.21900 0.56700 H 6.70600 -0.06100 0.36300 H 5.49400 -1.28200 0.76400 H 5.38500 0.34100 1.46600 O 4.92000 0.22200 -0.56600 H 3.97900 0.08700 -0.35400 13 acetate...methanol 2.0 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 6.65000 -0.21900 0.56700 H 7.70600 -0.06100 0.36300 H 6.49400 -1.28200 0.76400 H 6.38500 0.34100 1.46600 O 5.92000 0.22200 -0.56600 H 4.97900 0.08700 -0.35400 13 acetate...methanol 4.0 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 8.65000 -0.21900 0.56700 H 9.70600 -0.06100 0.36300 H 8.49400 -1.28200 0.76400 H 8.38500 0.34100 1.46600 O 7.92000 0.22200 -0.56600 H 6.97900 0.08700 -0.35400 13 acetate...methanol 8.0 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 12.65000 -0.21900 0.56700 H 13.70600 -0.06100 0.36300 H 12.49400 -1.28200 0.76400 H 12.38500 0.34100 1.46600 O 11.92000 0.22200 -0.56600 H 10.97900 0.08700 -0.35400 13 acetate...methanol 12.0 C 0.05800 0.07700 -0.00600 O 1.29100 -0.20900 0.05600 O -0.43100 1.23400 0.05200 C -0.91400 -1.09500 -0.10800 H -0.47500 -1.91500 -0.67100 H -1.84300 -0.77500 -0.57300 H -1.13800 -1.45500 0.89500 C 16.65000 -0.21900 0.56700 H 17.70600 -0.06100 0.36300 H 16.49400 -1.28200 0.76400 H 16.38500 0.34100 1.46600 O 15.92000 0.22200 -0.56600 H 14.97900 0.08700 -0.35400 13 methylamine...methanol -0.2 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -0.12400 0.52400 0.38000 H -1.16900 0.61300 0.09100 H -0.08800 0.31500 1.45200 H 0.35600 1.49100 0.20700 O 0.46200 -0.51000 -0.38900 H 1.40300 -0.56900 -0.09600 13 methylamine...methanol 0.0 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -0.32400 0.52400 0.38000 H -1.36900 0.61300 0.09100 H -0.28800 0.31500 1.45200 H 0.15600 1.49100 0.20700 O 0.26200 -0.51000 -0.38900 H 1.20300 -0.56900 -0.09600 13 methylamine...methanol 0.2 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -0.52400 0.52400 0.38000 H -1.56900 0.61300 0.09100 H -0.48800 0.31500 1.45200 H -0.04400 1.49100 0.20700 O 0.06200 -0.51000 -0.38900 H 1.00300 -0.56900 -0.09600 13 methylamine...methanol 0.5 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -0.82400 0.52400 0.38000 H -1.86900 0.61300 0.09100 H -0.78800 0.31500 1.45200 H -0.34400 1.49100 0.20700 O -0.23800 -0.51000 -0.38900 H 0.70300 -0.56900 -0.09600 13 methylamine...methanol 1.0 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -1.32400 0.52400 0.38000 H -2.36900 0.61300 0.09100 H -1.28800 0.31500 1.45200 H -0.84400 1.49100 0.20700 O -0.73800 -0.51000 -0.38900 H 0.20300 -0.56900 -0.09600 13 methylamine...methanol 2.0 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -2.32400 0.52400 0.38000 H -3.36900 0.61300 0.09100 H -2.28800 0.31500 1.45200 H -1.84400 1.49100 0.20700 O -1.73800 -0.51000 -0.38900 H -0.79700 -0.56900 -0.09600 13 methylamine...methanol 4.0 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -4.32400 0.52400 0.38000 H -5.36900 0.61300 0.09100 H -4.28800 0.31500 1.45200 H -3.84400 1.49100 0.20700 O -3.73800 -0.51000 -0.38900 H -2.79700 -0.56900 -0.09600 13 methylamine...methanol 8.0 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -8.32400 0.52400 0.38000 H -9.36900 0.61300 0.09100 H -8.28800 0.31500 1.45200 H -7.84400 1.49100 0.20700 O -7.73800 -0.51000 -0.38900 H -6.79700 -0.56900 -0.09600 13 methylamine...methanol 12.0 C 3.55700 0.53100 -0.42900 H 3.05300 1.47900 -0.25500 H 4.62100 0.66600 -0.23200 H 3.43300 0.27900 -1.48000 N 2.92500 -0.50800 0.39200 H 3.04800 -0.28700 1.37900 H 3.40200 -1.39600 0.24900 C -12.32400 0.52400 0.38000 H -13.36900 0.61300 0.09100 H -12.28800 0.31500 1.45200 H -11.84400 1.49100 0.20700 O -11.73800 -0.51000 -0.38900 H -10.79700 -0.56900 -0.09600