Remark line goes here MASS fe 55.85 0.000 ATTN, no polarizability parameter sg 32.065 0.000 ATTN, no polarizability parameter O 16.000 0.434 same as o O2 16.000 0.434 same as o N 14.010 0.530 same as n NB 14.010 0.530 same as nc CT 12.010 0.878 same as c3 C 12.010 0.616 same as c CC 12.010 0.360 same as cc C* 12.010 0.360 same as cc CD 12.010 0.360 same as cc CM 12.010 0.360 same as ca H 1.008 0.161 same as hn H1 1.008 0.135 same as h1 HA 1.008 0.135 same as ha HC 1.008 0.135 same as hc BOND CT-sg 0.00 0.000 ATTN, need revision C -O 637.70 1.218 same as c- o, penalty score= 0.0 C -O2 637.70 1.218 same as c- o, penalty score= 0.0 CT-N 328.70 1.462 same as c3- n, penalty score= 0.0 C -N 427.60 1.379 same as c- n, penalty score= 0.0 H -N 403.20 1.013 same as hn- n, penalty score= 0.0 CC-NB 441.10 1.369 same as cc-nc, penalty score= 0.0 CT-CT 300.90 1.538 same as c3-c3, penalty score= 0.0 C -CT 313.00 1.524 same as c-c3, penalty score= 0.0 CT-H1 330.60 1.097 same as c3-h1, penalty score= 0.0 C*-CC 419.80 1.428 same as cc-cc, penalty score= 0.0 CC-CD 419.80 1.428 same as cc-cc, penalty score= 0.0 C*-C* 419.80 1.428 same as cc-cc, penalty score= 0.0 C*-CT 334.80 1.502 same as c3-cc, penalty score= 0.0 C*-CD 419.80 1.428 same as cc-cc, penalty score= 0.0 CD-HA 349.10 1.084 same as cc-ha, penalty score= 0.0 CD-CM 385.10 1.456 same as ca-cc, penalty score= 0.0 CM-HA 345.80 1.086 same as ca-ha, penalty score= 0.0 CT-HC 330.60 1.097 same as c3-hc, penalty score= 0.0 C -HA 325.10 1.101 same as c-ha, penalty score= 0.0 ANGLE CT-CT-sg 0.000 0.000 ATTN, need revision H1-CT-sg 0.000 0.000 ATTN, need revision N -C -O 74.200 123.050 same as n -c -o , penalty score= 0.0 CT-C -O 67.400 123.200 same as c3-c -o , penalty score= 0.0 O2-C -O2 77.900 130.250 same as o -c -o , penalty score= 0.0 CT-C -O2 67.400 123.200 same as c3-c -o , penalty score= 0.0 HA-C -O 54.100 121.940 same as ha-c -o , penalty score= 0.0 CT-CT-N 65.900 111.610 same as c3-c3-n , penalty score= 0.0 C -CT-N 67.000 109.060 same as c -c3-n , penalty score= 0.0 H1-CT-N 49.800 108.880 same as h1-c3-n , penalty score= 0.0 HA-C -N 51.400 112.370 same as ha-c -n , penalty score= 0.0 C*-CC-NB 67.600 121.980 same as cc-cc-nc, penalty score= 0.0 CD-CC-NB 67.600 121.980 same as cc-cc-nc, penalty score= 0.0 CT-C -N 66.800 115.180 same as c3-c -n , penalty score= 0.0 C -N -CT 63.400 120.690 same as c -n -c3, penalty score= 0.0 CT-N -H 45.800 117.680 same as c3-n -hn, penalty score= 0.0 CT-CT-H1 46.400 109.560 same as c3-c3-h1, penalty score= 0.0 C -CT-CT 63.300 111.040 same as c -c3-c3, penalty score= 0.0 C -N -H 48.300 117.550 same as c -n -hn, penalty score= 0.0 C -CT-H1 47.000 108.220 same as c -c3-h1, penalty score= 0.0 CC-NB-CC 71.000 103.760 same as cc-nc-cc, penalty score= 0.0 C*-C*-CC 67.900 110.700 same as cc-cc-cc, penalty score= 0.0 CC-C*-CT 64.600 115.970 same as c3-cc-cc, penalty score= 0.0 CC-CD-CC 67.900 110.700 same as cc-cc-cc, penalty score= 0.0 CC-CD-HA 47.100 121.070 same as cc-cc-ha, penalty score= 0.0 CC-C*-CD 67.900 110.700 same as cc-cc-cc, penalty score= 0.0 C*-CC-CD 67.900 110.700 same as cc-cc-cc, penalty score= 0.0 C*-C*-CD 67.900 110.700 same as cc-cc-cc, penalty score= 0.0 C*-CT-HC 47.200 110.490 same as cc-c3-hc, penalty score= 0.0 C*-C*-CT 64.600 115.970 same as c3-cc-cc, penalty score= 0.0 C*-CD-CM 67.200 111.040 same as ca-cc-cc, penalty score= 0.0 C*-CD-HA 47.100 121.070 same as cc-cc-ha, penalty score= 0.0 C*-CT-CT 63.500 111.930 same as c3-c3-cc, penalty score= 0.0 CD-CM-HA 48.200 119.880 same as ca-ca-ha, penalty score= 2.0 CM-CD-HA 45.800 124.040 same as ca-cc-ha, penalty score= 0.0 CT-CT-HC 46.300 109.800 same as c3-c3-hc, penalty score= 0.0 C -CT-HC 46.900 108.770 same as c -c3-hc, penalty score= 0.0 H1-CT-H1 39.200 108.460 same as h1-c3-h1, penalty score= 0.0 HA-CM-HA 38.107 116.900 Calculated using ha-c2-ha, penalty score= 36.0 HC-CT-HC 39.400 107.580 same as hc-c3-hc, penalty score= 0.0 DIHE N -CT-CT-sg 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 C -CT-CT-sg 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 H1-CT-CT-sg 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 -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 O -C -CT-N 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 0.000 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 O2-C -CT-CT 6 0.000 180.000 2.000 same as X -c -c3-X , penalty score= 0.0 O2-C -CT-HC 1 0.800 0.000 -1.000 same as hc-c3-c -o O2-C -CT-HC 1 0.000 0.000 -2.000 same as hc-c3-c -o O2-C -CT-HC 1 0.080 180.000 3.000 same as hc-c3-c -o , 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 N -C -CT-N 1 1.700 180.000 -1.000 same as n -c3-c -n N -C -CT-N 1 2.000 180.000 2.000 same as n -c3-c -n , penalty score= 0.0 C*-C*-CC-NB 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CT-C*-CC-NB 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 NB-CC-CD-CC 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 NB-CC-CD-HA 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CD-C*-CC-NB 4 16.000 180.000 2.000 same as X -cd-cd-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 HA-C -N -CT 4 10.000 180.000 2.000 same as X -c -n -X , 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 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 CT-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-N -C 1 0.850 180.000 -2.000 same as c -n -c3-c C -CT-N -C 1 0.800 0.000 1.000 same as c -n -c3-c , 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 C -CT-CT-H1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0 C*-CC-NB-CC 2 9.500 180.000 2.000 same as X -cd-nd-X , penalty score= 0.0 CD-CC-NB-CC 2 9.500 180.000 2.000 same as X -cd-nd-X , penalty score= 0.0 CC-C*-C*-CC 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CC-C*-C*-CD 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CC-C*-CT-HC 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0 C*-CC-CD-CC 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CC-C*-C*-CT 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CC-C*-CD-CM 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CC-C*-CD-HA 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 C*-CC-CD-HA 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 C*-C*-CC-CD 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 C*-C*-CD-CM 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 C*-C*-CD-HA 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 C*-C*-CT-HC 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0 C*-CD-CM-HA 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=232.0 CD-C*-CC-CD 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CT-C*-CC-CD 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CC-C*-CT-CT 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0 C -CT-CT-C* 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 C*-C*-CT-CT 6 0.000 0.000 3.000 same as X -c3-cd-X , penalty score= 0.0 CD-C*-C*-CT 4 16.000 180.000 2.000 same as X -cd-cd-X , penalty score= 0.0 CT-C*-C*-CT 4 16.000 180.000 2.000 same as X -cd-cd-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 H1-CT-N -H 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0 HA-C -N -H 4 10.000 180.000 2.000 same as X -c -n -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 HA-CD-CM-HA 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=232.0 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 Same as X -X -n -hn, penalty score= 6.0 (use general term)) CT-N -C -O 1.1 180.0 2.0 Using the default value C*-CD-CC-NB 1.1 180.0 2.0 Using the default value C*-CC-C*-CT 1.1 180.0 2.0 Using the default value C*-CC-C*-CD 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score=296.1) CC-CC-CD-HA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term)) C*-CM-CD-HA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term)) CD-HA-CM-HA 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 6.0 (use general term)) CT-O2-C -O2 1.1 180.0 2.0 Using the default value HA-N -C -O 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 52.6 (use general term)) NONBON fe 1.8000 0.0100 ATTN, need revision sg 1.6500 0.2000 ATTN, need revision O 1.6612 0.2100 same as o O2 1.6612 0.2100 same as o N 1.8240 0.1700 same as n NB 1.8240 0.1700 same as nc CT 1.9080 0.1094 same as c3 C 1.9080 0.0860 same as c CC 1.9080 0.0860 same as cc C* 1.9080 0.0860 same as cc CD 1.9080 0.0860 same as cc CM 1.9080 0.0860 same as ca H 0.6000 0.0157 same as hn H1 1.3870 0.0157 same as h1 HA 1.4590 0.0150 same as ha HC 1.4870 0.0157 same as hc