Remark line goes here MASS O2 16.000 0.434 same as o P 30.970 1.538 same as p5 OS 16.000 0.465 same as os CT 12.010 0.878 same as c3 OH 16.000 0.465 same as oh C 12.010 0.616 same as c O 16.000 0.434 same as o N 14.010 0.530 same as n SH 32.060 2.900 same as sh H1 1.008 0.135 same as h1 HC 1.008 0.135 same as hc HO 1.008 0.135 same as ho H 1.008 0.161 same as hn HS 1.008 0.135 same as hs BOND O2-P 479.50 1.487 same as o-p5, penalty score= 0.0 OS-P 330.60 1.615 same as os-p5, penalty score= 0.0 CT-OS 308.60 1.432 same as c3-os, penalty score= 0.0 CT-CT 300.90 1.538 same as c3-c3, penalty score= 0.0 CT-H1 330.60 1.097 same as c3-h1, penalty score= 0.0 CT-HC 330.60 1.097 same as c3-hc, penalty score= 0.0 CT-OH 316.70 1.423 same as c3-oh, penalty score= 0.0 C -CT 313.00 1.524 same as c-c3, penalty score= 0.0 HO-OH 371.40 0.973 same as ho-oh, penalty score= 0.0 C -O 637.70 1.218 same as c- o, penalty score= 0.0 C -N 427.60 1.379 same as c- n, penalty score= 0.0 CT-N 328.70 1.462 same as c3- n, penalty score= 0.0 H -N 403.20 1.013 same as hn- n, penalty score= 0.0 CT-SH 213.70 1.843 same as c3-sh, penalty score= 0.0 HS-SH 291.90 1.347 same as hs-sh, penalty score= 0.0 ANGLE O2-P -O2 45.800 115.800 same as o -p5-o , penalty score= 0.0 O2-P -OS 43.900 115.460 same as o -p5-os, penalty score= 0.0 CT-OS-P 77.700 119.540 same as c3-os-p5, penalty score= 0.0 OS-P -OS 45.000 101.840 same as os-p5-os, penalty score= 0.0 CT-CT-OS 68.000 107.970 same as c3-c3-os, penalty score= 0.0 H1-CT-OS 50.800 109.780 same as h1-c3-os, penalty score= 0.0 CT-CT-CT 62.900 111.510 same as c3-c3-c3, penalty score= 0.0 CT-CT-H1 46.400 109.560 same as c3-c3-h1, penalty score= 0.0 CT-CT-HC 46.300 109.800 same as c3-c3-hc, penalty score= 0.0 CT-CT-OH 67.500 110.190 same as c3-c3-oh, penalty score= 0.0 C -CT-CT 63.300 111.040 same as c -c3-c3, penalty score= 0.0 CT-OH-HO 47.400 107.260 same as c3-oh-ho, penalty score= 0.0 CT-C -O 67.400 123.200 same as c3-c -o , penalty score= 0.0 CT-C -N 66.800 115.180 same as c3-c -n , penalty score= 0.0 C -CT-OH 68.300 108.790 same as c -c3-oh, penalty score= 0.0 H1-CT-OH 50.900 110.260 same as h1-c3-oh, penalty score= 0.0 C -CT-H1 47.000 108.220 same as c -c3-h1, penalty score= 0.0 C -N -CT 63.400 120.690 same as c -n -c3, penalty score= 0.0 C -N -H 48.300 117.550 same as c -n -hn, penalty score= 0.0 N -C -O 74.200 123.050 same as n -c -o , penalty score= 0.0 CT-CT-N 65.900 111.610 same as c3-c3-n , penalty score= 0.0 H1-CT-N 49.800 108.880 same as h1-c3-n , penalty score= 0.0 CT-N -H 45.800 117.680 same as c3-n -hn, penalty score= 0.0 C -CT-HC 46.900 108.770 same as c -c3-hc, penalty score= 0.0 CT-CT-SH 60.400 113.130 same as c3-c3-sh, penalty score= 0.0 CT-SH-HS 44.500 96.400 same as c3-sh-hs, penalty score= 0.0 H1-CT-SH 42.000 108.420 same as h1-c3-sh, penalty score= 0.0 H1-CT-H1 39.200 108.460 same as h1-c3-h1, penalty score= 0.0 HC-CT-HC 39.400 107.580 same as hc-c3-hc, penalty score= 0.0 C -CT-N 67.000 109.060 same as c -c3-n , penalty score= 0.0 DIHE CT-OS-P -O2 1 0.800 0.000 -2.000 same as c3-os-p5-o CT-OS-P -O2 1 0.550 0.000 3.000 same as c3-os-p5-o , penalty score= 0.0 CT-CT-OS-P 3 1.150 0.000 -3.000 same as c3-c3-os-p5 CT-CT-OS-P 1 3.950 180.000 1.000 same as c3-c3-os-p5, penalty score= 0.0 H1-CT-OS-P 3 1.150 0.000 3.000 same as X -c3-os-X , penalty score= 0.0 CT-OS-P -OS 1 0.250 0.000 -3.000 same as os-p5-os-c3 CT-OS-P -OS 1 1.200 0.000 2.000 same as os-p5-os-c3, penalty score= 0.0 CT-CT-CT-OS 9 1.400 0.000 3.000 same as X -c3-c3-X , 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-OH 9 1.400 0.000 3.000 same as X -c3-c3-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 CT-CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CT-CT-OH-HO 1 0.160 0.000 -3.000 same as ho-oh-c3-c3 CT-CT-OH-HO 1 0.250 0.000 1.000 same as ho-oh-c3-c3, 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 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 CT-C -N -CT 1 0.000 0.000 -2.000 same as c3-c -n -c3 CT-C -N -CT 1 1.500 180.000 1.000 same as c3-c -n -c3, 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 O -C -CT-OH 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 N -C -CT-OH 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 C -CT-OH-HO 3 0.500 0.000 3.000 same as X -c3-oh-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 0.000 0.000 -2.000 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 H1-CT-N -C 6 0.000 0.000 2.000 same as X -c3-n -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 0.000 0.000 -2.000 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 O -C -N -CT 4 10.000 180.000 2.000 same as X -c -n -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 N -C -CT-H1 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 C -CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-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 CT-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 C -CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-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 0.000 0.000 -2.000 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 N -C -CT-HC 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 N -CT-CT-SH 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-CT-N 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 CT-CT-SH-HS 3 0.750 0.000 3.000 same as X -c3-sh-X , penalty score= 0.0 H1-CT-CT-SH 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-OH-HO 3 0.500 0.000 3.000 same as X -c3-oh-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-CT-HC 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-SH-HS 3 0.750 0.000 3.000 same as X -c3-sh-X , penalty score= 0.0 N -CT-CT-OS 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 O -C -CT-N 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 C -CT-CT-OS 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-CT-OS 1 0.000 0.000 -3.000 same as h1-c3-c3-os H1-CT-CT-OS 1 0.250 0.000 1.000 same as h1-c3-c3-os, penalty score= 0.0 C -CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 IMPROPER CT-N -C -O 1.1 180.0 2.0 Using the default value C -CT-N -H 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term)) NONBON O2 1.6612 0.2100 same as o P 2.1000 0.2000 same as p5 OS 1.6837 0.1700 same as os CT 1.9080 0.1094 same as c3 OH 1.7210 0.2104 same as oh C 1.9080 0.0860 same as c O 1.6612 0.2100 same as o N 1.8240 0.1700 same as n SH 2.0000 0.2500 same as sh H1 1.3870 0.0157 same as h1 HC 1.4870 0.0157 same as hc HO 0.0000 0.0000 same as ho H 0.6000 0.0157 same as hn HS 0.6000 0.0157 same as hs