Remark line goes here MASS N 14.010 0.530 same as n H 1.008 0.161 same as hn C 12.010 0.616 same as c O 16.000 0.434 same as o CT 12.010 0.878 same as c3 NT 14.010 0.530 same as n3 H1 1.008 0.135 same as h1 HC 1.008 0.135 same as hc BOND H -N 410.20 1.009 same as hn- n, penalty score= 0.0 C -N 478.20 1.345 same as c- n, penalty score= 0.0 CT-N 330.60 1.460 same as c3- n, penalty score= 0.0 C -O 648.00 1.214 same as c- o, penalty score= 0.0 C -CT 328.30 1.508 same as c-c3, penalty score= 0.0 CT-NT 320.60 1.470 same as c3-n3, penalty score= 0.0 CT-CT 303.10 1.535 same as c3-c3, penalty score= 0.0 CT-H1 335.90 1.093 same as c3-h1, penalty score= 0.0 H -NT 394.10 1.018 same as hn-n3, penalty score= 0.0 CT-HC 337.30 1.092 same as c3-hc, penalty score= 0.0 ANGLE N -C -O 75.830 122.030 same as n -c -o , penalty score= 0.0 CT-C -N 67.860 115.150 same as c3-c -n , penalty score= 0.0 H1-CT-N 49.820 109.320 same as h1-c3-n , penalty score= 0.0 C -N -H 49.210 118.460 same as c -n -hn, penalty score= 0.0 CT-N -H 46.040 116.780 same as c3-n -hn, penalty score= 0.0 C -N -CT 63.920 121.350 same as c -n -c3, penalty score= 0.0 C -CT-NT 66.590 111.140 same as c -c3-n3, penalty score= 0.0 C -CT-CT 63.790 110.530 same as c -c3-c3, penalty score= 0.0 C -CT-H1 47.630 107.660 same as c -c3-h1, penalty score= 0.0 CT-C -O 68.030 123.110 same as c3-c -o , penalty score= 0.0 CT-NT-H 47.130 109.920 same as c3-n3-hn, penalty score= 0.0 CT-CT-CT 63.210 110.630 same as c3-c3-c3, penalty score= 0.0 CT-CT-HC 46.370 110.050 same as c3-c3-hc, penalty score= 0.0 CT-CT-NT 66.180 110.380 same as c3-c3-n3, penalty score= 0.0 H1-CT-NT 49.390 109.920 same as h1-c3-n3, penalty score= 0.0 H -NT-H 41.300 107.130 same as hn-n3-hn, penalty score= 0.0 CT-CT-H1 46.360 110.070 same as c3-c3-h1, penalty score= 0.0 CT-CT-N 65.850 112.130 same as c3-c3-n , penalty score= 0.0 C -CT-HC 47.200 109.680 same as c -c3-hc, penalty score= 0.0 HC-CT-HC 39.430 108.350 same as hc-c3-hc, penalty score= 0.0 H1-CT-H1 39.180 109.550 same as h1-c3-h1, penalty score= 0.0 DIHE N -C -CT-NT 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 N -C -CT-CT 1 0.100 0.000 -4.000 same as c3-c3-c -n N -C -CT-CT 1 0.070 0.000 2.000 same as c3-c3-c -n , penalty score= 0.0 N -C -CT-H1 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 O -C -N -H 1 2.500 180.000 -2.000 same as hn-n -c -o O -C -N -H 1 2.000 0.000 1.000 same as hn-n -c -o , penalty score= 0.0 CT-C -N -H 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 H1-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 H1-CT-N -C 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 C -CT-NT-H 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0 C -CT-CT-CT 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 C -CT-CT-HC 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 O -C -N -CT 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 O -C -CT-NT 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 O -C -CT-CT 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 O -C -CT-H1 1 0.800 0.000 -1.000 same as h1-c3-c -o O -C -CT-H1 1 0.080 180.000 3.000 same as h1-c3-c -o , penalty score= 0.0 CT-C -N -CT 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0 CT-CT-CT-CT 1 0.180 0.000 -3.000 same as c3-c3-c3-c3 CT-CT-CT-CT 1 0.250 180.000 -2.000 same as c3-c3-c3-c3 CT-CT-CT-CT 1 0.200 180.000 1.000 same as c3-c3-c3-c3, penalty score= 0.0 CT-CT-CT-HC 1 0.160 0.000 3.000 same as hc-c3-c3-c3, penalty score= 0.0 CT-CT-CT-NT 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 HC-CT-CT-NT 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CT-CT-NT-H 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0 H1-CT-NT-H 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0 CT-CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CT-CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CT-CT-N -C 1 0.500 180.000 -4.000 same as c3-c3-n -c CT-CT-N -C 1 0.150 180.000 -3.000 same as c3-c3-n -c CT-CT-N -C 1 0.530 0.000 1.000 same as c3-c3-n -c , penalty score= 0.0 CT-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 HC-CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 N -C -CT-HC 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 O -C -CT-HC 1 0.800 0.000 -1.000 same as hc-c3-c -o O -C -CT-HC 1 0.080 180.000 3.000 same as hc-c3-c -o , penalty score= 0.0 H1-CT-CT-HC 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 HC-CT-CT-HC 1 0.150 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0 IMPROPER C -CT-N -H 1.1 180.0 2.0 Using the default value CT-N -C -O 1.1 180.0 2.0 Using the default value NONBON N 1.8240 0.1700 same as n H 0.6000 0.0157 same as hn C 1.9080 0.0860 same as c O 1.6612 0.2100 same as o CT 1.9080 0.1094 same as c3 NT 1.8240 0.1700 same as n3 H1 1.3870 0.0157 same as h1 HC 1.4870 0.0157 same as hc