annotate CADDSuite/data/OpenBabel/gaff.dat @ 8:9ab6da6cd36c

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AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
c  12.01         0.616               Sp2 C carbonyl group 
c1 12.01         0.360               Sp C
c2 12.01         0.360               Sp2 C  
c3 12.01         0.878               Sp3 C
ca 12.01         0.360               Sp2 C in pure aromatic systems
cp 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys. 
cq 12.01         0.360               Head Sp2 C that connect two rings in biphenyl sys. identical to cp 
cc 12.01         0.360               Sp2 carbons in non-pure aromatic systems
cd 12.01         0.360               Sp2 carbons in non-pure aromatic systems, identical to cc
ce 12.01         0.360               Inner Sp2 carbons in conjugated systems
cf 12.01         0.360               Inner Sp2 carbons in conjugated systems, identical to ce
cg 12.01         0.360               Inner Sp carbons in conjugated systems
ch 12.01         0.360               Inner Sp carbons in conjugated systems, identical to cg
cx 12.01         0.360               Sp3 carbons in triangle systems
cy 12.01         0.360               Sp3 carbons in square systems
cu 12.01         0.360               Sp2 carbons in triangle systems
cv 12.01         0.360               Sp2 carbons in square systems
h1 1.008         0.135               H bonded to aliphatic carbon with 1 electrwd. group  
h2 1.008         0.135               H bonded to aliphatic carbon with 2 electrwd. group 
h3 1.008         0.135               H bonded to aliphatic carbon with 3 electrwd. group 
h4 1.008         0.135               H bonded to non-sp3 carbon with 1 electrwd. group 
h5 1.008         0.135               H bonded to non-sp3 carbon with 2 electrwd. group 
ha 1.008         0.135               H bonded to aromatic carbon  
hc 1.008         0.135               H bonded to aliphatic carbon without electrwd. group 
hn 1.008         0.161               H bonded to nitrogen atoms
ho 1.008         0.135               Hydroxyl group
hp 1.008         0.135               H bonded to phosphate 
hs 1.008         0.135               Hydrogen bonded to sulphur 
hw 1.008         0.135               Hydrogen in water 
hx 1.008         0.135               H bonded to C next to positively charged group  
f  19.00         0.320               Fluorine
cl 35.45         1.910               Chlorine 
br 79.90         2.880               Bromine 
i  126.9         4.690               Iodine 
n  14.01         0.530               Sp2 nitrogen in amide groups
n1 14.01         0.530               Sp N  
n2 14.01         0.530               aliphatic Sp2 N with two connected atoms 
n3 14.01         0.530               Sp3 N with three connected atoms
n4 14.01         0.530               Sp3 N with four connected atoms 
na 14.01         0.530               Sp2 N with three connected atoms 
nb 14.01         0.530               Sp2 N in pure aromatic systems 
nc 14.01         0.530               Sp2 N in non-pure aromatic systems
nd 14.01         0.530               Sp2 N in non-pure aromatic systems, identical to nc
ne 14.01         0.530               Inner Sp2 N in conjugated systems
nf 14.01         0.530               Inner Sp2 N in conjugated systems, identical to ne
nh 14.01         0.530               Amine N connected one or more aromatic rings 
no 14.01         0.530               Nitro N  
o  16.00         0.434               Oxygen with one connected atom
oh 16.00         0.465               Oxygen in hydroxyl group
os 16.00         0.465               Ether and ester oxygen
ow 16.00         0.465               Oxygen in water 
p2 30.97         1.538               Phosphate with two connected atoms 
p3 30.97         1.538               Phosphate with three connected atoms, such as PH3
p4 30.97         1.538               Phosphate with three connected atoms, such as O=P(CH3)2
p5 30.97         1.538               Phosphate with four connected atoms, such as O=P(OH)3
pb 30.97         1.538               Sp2 P in pure aromatic systems 
pc 30.97         1.538               Sp2 P in non-pure aromatic systems
pd 30.97         1.538               Sp2 P in non-pure aromatic systems, identical to pc
pe 30.97         1.538               Inner Sp2 P in conjugated systems
pf 30.97         1.538               Inner Sp2 P in conjugated systems, identical to pe
px 30.97         1.538               Special p4 in conjugated systems
py 30.97         1.538               Special p5 in conjugated systems
s  32.06         2.900               S with one connected atom 
s2 32.06         2.900               S with two connected atom, involved at least one double bond  
s4 32.06         2.900               S with three connected atoms 
s6 32.06         2.900               S with four connected atoms 
sh 32.06         2.900               Sp3 S connected with hydrogen 
ss 32.06         2.900               Sp3 S in thio-ester and thio-ether
sx 32.06         2.900               Special s4 in conjugated systems
sy 32.06         2.900               Special s6 in conjugated systems

hn  ho  hs  n   na  nc  nd  ne  nf  n2  n3  n4  o   oh  os  ow  sh  ss
ow-hw  553.0    0.9572      TIP3P water  
br-br  123.2    2.542        SOURCE1     4    0.0000    0.0000
br-c   240.3    1.946        SOURCE2     2    0.0285    0.0285
br-c1  352.7    1.787        SOURCE2     4    0.0022    0.0024
br-c2  278.7    1.883        SOURCE1    31    0.0000    0.0000
br-c3  229.5    1.966        SOURCE1   100    0.0000    0.0000
br-ca  269.6    1.897        SOURCE1   127    0.0028    0.0058
br-cx  261.4    1.910        SOURCE1     8    0.0000    0.0000
br-i   142.4    2.671        SOURCE1     2    0.0245    0.0245
br-n   320.2    1.873        SOURCE3     4    0.0037    0.0046
br-n1  330.4    1.860        SOURCE0     1                    
br-n2  219.0    2.038        SOURCE3     5    0.0956    0.1082
br-n3  265.9    1.952        SOURCE3     2    0.0000    0.0000
br-n4  282.4    1.926        SOURCE3     3    0.0012    0.0013
br-na  237.3    2.002        SOURCE3     7    0.1938    0.2156
br-nh  270.9    1.944        SOURCE3     1    0.0000    0.0000
br-no  191.0    2.101        SOURCE3     1    0.0000    0.0000
br-o   278.9    1.800        SOURCE0     1                    
br-oh  237.2    1.866        SOURCE3     1    0.0000    0.0000
br-os  225.6    1.887        SOURCE3     2    0.0000    0.0000
br-p2  174.3    2.210        SOURCE3     9    0.0470    0.0510
br-p3  167.0    2.231        SOURCE3     3    0.0096    0.0101
br-p4  188.8    2.171        SOURCE0     1                    
br-p5  179.3    2.196        SOURCE3     3    0.0094    0.0099
br-s   170.6    2.220        SOURCE0     1                    
br-s4  134.3    2.341        SOURCE3     1    0.0000    0.0000
br-s6  172.7    2.214        SOURCE3     3    0.0417    0.0443
br-sh  174.4    2.209        SOURCE3     1    0.0000    0.0000
br-ss  176.6    2.203        SOURCE3     3    0.0033    0.0035
c -c   290.1    1.550        SOURCE1    31    0.0080    0.0100
c -c1  379.8    1.460        SOURCE0     1                    
c -c2  449.9    1.406        SOURCE3     2    0.0370    0.0370
c -c3  328.3    1.508        SOURCE1  2949    0.0049    0.0060
c -ca  349.7    1.487        SOURCE1   480    0.0031    0.0055
c -cc  377.4    1.462        SOURCE3   132    0.0165    0.0210
c -cd  377.4    1.462        SOURCE3   132    0.0165    0.0210
c -ce  363.8    1.474        SOURCE1   601    0.0091    0.0105
c -cf  363.8    1.474        SOURCE1   601    0.0091    0.0105
c -cg  389.3    1.452        SOURCE3     2    0.0000    0.0000
c -ch  389.3    1.452        SOURCE3     2    same as    c -cg
c -cl  293.5    1.766        SOURCE3     6    0.0235    0.0250
c -cu  441.4    1.412        SOURCE2     1    0.0000    0.0000
c -cx  350.8    1.486        SOURCE1   105    0.0000    0.0000
c -cy  308.5    1.529        SOURCE1    18    0.0000    0.0000
c -f   387.9    1.325        SOURCE2     6    0.0140    0.0147
c -ha  325.1    1.101        SOURCE3    53    0.0078    0.0102
c -i   198.9    2.209        SOURCE3     4    0.0332    0.0365
c -n   478.2    1.345        SOURCE1  1235    0.0162    0.0215
c -n2  374.6    1.420        SOURCE0     1                    
c -n4  255.5    1.546        SOURCE3     4    0.0388    0.0388
c -nc  438.8    1.371        SOURCE3     2    0.0108    0.0108
c -nd  438.8    1.371        SOURCE3     2    same as    c -nc
c -ne  388.0    1.409        SOURCE3     3    0.0088    0.0094
c -nf  388.0    1.409        SOURCE3     3    same as    c -ne
c -no  260.1    1.540        SOURCE0     1                    
c -o   648.0    1.214        SOURCE1  3682    0.0134    0.0165
c -oh  466.4    1.306        SOURCE1   271    0.0026    0.0041
c -os  411.3    1.343        SOURCE1  1044    0.0114    0.0171
c -p2  210.3    1.900        SOURCE0     1                    
c -p3  219.0    1.883        SOURCE3     6    0.0094    0.0129
c -p4  220.6    1.880        SOURCE0     1                    
c -p5  225.9    1.870        SOURCE0     1                    
c -pe  204.9    1.911        SOURCE3     3    0.0023    0.0025
c -pf  204.9    1.911        SOURCE3     3    same as    c -pe
c -px  208.3    1.904        SOURCE3     1    0.0000    0.0000
c -py  227.6    1.867        SOURCE3     6    0.0141    0.0199
c -s   328.9    1.675        SOURCE1   401    0.0077    0.0128
c -s4  200.4    1.870        SOURCE0     1                    
c -s6  200.4    1.870        SOURCE0     1                    
c -sh  249.6    1.781        SOURCE3     6    0.0157    0.0171
c -ss  261.9    1.762        SOURCE1    20    0.0000    0.0000
c -sx  193.3    1.885        SOURCE3     5    0.0070    0.0088
c -sy  202.8    1.865        SOURCE3     5    0.0063    0.0085
c1-c1  986.2    1.181        SOURCE1   265    0.0022    0.0031
c1-c2  625.0    1.307        SOURCE1    18    0.0000    0.0000
c1-c3  368.3    1.470        SOURCE1   215    0.0013    0.0017
c1-ca  404.1    1.440        SOURCE0     1                    
c1-cg  845.8    1.222        SOURCE3    22    0.0074    0.0101
c1-ch  845.8    1.222        SOURCE3    22    same as    c1-cg
c1-cl  419.7    1.631        SOURCE2     6    0.0046    0.0050
c1-cx  399.1    1.444        SOURCE1    38    0.0000    0.0000
c1-f   469.4    1.270        SOURCE2     2    0.0085    0.0085
c1-ha  375.9    1.066        SOURCE3    63    0.0022    0.0035
c1-hc  385.6    1.060        SOURCE0     1                    
c1-i   318.8    1.989        SOURCE2     4    0.0025    0.0032
c1-n   503.0    1.330        SOURCE0     1                    
c1-n1 1014.5    1.138        SOURCE1   170    0.0038    0.0055
c1-n2  769.8    1.210        SOURCE3     5    0.0089    0.0115
c1-n3  409.8    1.392        SOURCE2     1    0.0000    0.0000
c1-n4  378.2    1.417        SOURCE3     3    0.0030    0.0032
c1-na  452.0    1.362        SOURCE3     8    0.0031    0.0034
c1-ne  741.8    1.220        SOURCE3     1    0.0000    0.0000
c1-nf  741.8    1.220        SOURCE3     1    same as    c1-ne
c1-ng  465.7    1.353        SOURCE3     3    0.0025    0.0027
c1-nh  465.7    1.353        SOURCE3     3    0.0025    0.0027
c1-no  393.0    1.405        SOURCE3     3    0.0004    0.0005
c1-o   777.0    1.166        SOURCE2     9    0.0044    0.0052
c1-oh  435.6    1.326        SOURCE3     1    0.0000    0.0000
c1-os  437.1    1.325        SOURCE3     3    0.0139    0.0148
c1-p2  289.3    1.770        SOURCE0     1                    
c1-p3  275.1    1.790        SOURCE0     1                    
c1-p4  275.1    1.790        SOURCE0     1                    
c1-p5  302.2    1.753        SOURCE3     2    0.0000    0.0000
c1-s   371.8    1.630        SOURCE1    14    0.0000    0.0000
c1-s2  410.0    1.595        SOURCE3     1    0.0000    0.0000
c1-s4  272.9    1.746        SOURCE3     2    0.0000    0.0000
c1-s6  290.4    1.722        SOURCE3     2    0.0000    0.0000
c1-sh  324.5    1.680        SOURCE0     1                    
c1-ss  325.4    1.679        SOURCE1    10    0.0000    0.0000
c2-c2  589.7    1.324        SOURCE1   974    0.0048    0.0096
c2-c3  328.3    1.508        SOURCE1  2536    0.0016    0.0021
c2-ca  357.2    1.480        SOURCE0     1                    
c2-cc  522.6    1.360        SOURCE1   771    0.0152    0.0185
c2-cd  522.6    1.360        SOURCE1   771    0.0152    0.0185
c2-ce  560.5    1.339        SOURCE3    62    0.0085    0.0128
c2-cf  560.5    1.339        SOURCE3    62    same as    c2-ce
c2-cl  328.8    1.722        SOURCE1   163    0.0093    0.0098
c2-cu  573.9    1.332        SOURCE2     1    0.0000    0.0000
c2-cx  333.3    1.503        SOURCE2     1    0.0000    0.0000
c2-cy  309.4    1.528        SOURCE2     1    0.0000    0.0000
c2-f   368.7    1.340        SOURCE1    34    0.0000    0.0000
c2-h4  348.6    1.084        SOURCE3    40    0.0037    0.0058
c2-h5  357.5    1.078        SOURCE3     3    0.0061    0.0067
c2-ha  344.3    1.087        SOURCE3   797    0.0030    0.0046
c2-hc  344.3    1.087        SOURCE3   789    0.0030    0.0046
c2-hx  350.1    1.083        SOURCE3     3    0.0008    0.0008
c2-i   223.2    2.153        SOURCE3     2    0.0000    0.0000
c2-n   390.5    1.407        SOURCE3     9    0.0109    0.0124
c2-n1  546.0    1.306        SOURCE3     4    0.0161    0.0161
c2-n2  581.1    1.288        SOURCE1   103    0.0095    0.0100
c2-n3  486.3    1.340        SOURCE0     1                    
c2-n4  309.1    1.482        SOURCE3     5    0.0047    0.0064
c2-na  411.1    1.391        SOURCE3    31    0.0271    0.0289
c2-nc  533.0    1.313        SOURCE1    99    0.0065    0.0095
c2-nd  533.0    1.313        SOURCE1    99    same as    c2-nc
c2-ne  597.7    1.280        SOURCE3    37    0.0090    0.0110
c2-nf  597.7    1.280        SOURCE3    37    same as    c2-ne
c2-nh  462.6    1.355        SOURCE3    38    0.0385    0.0413
c2-no  327.6    1.463        SOURCE3     4    0.0013    0.0013
c2-o   546.2    1.261        SOURCE3     4    0.0144    0.0144
c2-oh  425.4    1.333        SOURCE1    53    0.0000    0.0000
c2-os  392.6    1.357        SOURCE1   315    0.0088    0.0097
c2-p2  375.9    1.670        SOURCE3    62    0.0078    0.0147
c2-p3  246.6    1.834        SOURCE3     5    0.0041    0.0042
c2-p4  254.0    1.822        SOURCE0     1                    
c2-p5  255.2    1.820        SOURCE0     1                    
c2-pe  355.3    1.691        SOURCE3    52    0.0318    0.0542
c2-pf  355.3    1.691        SOURCE3    52    same as    c2-pe
c2-s   281.5    1.734        SOURCE3     4    0.0034    0.0034
c2-s2  393.1    1.610        SOURCE2     1    0.0000    0.0000
c2-s4  263.2    1.760        SOURCE0     1                    
c2-s6  263.2    1.760        SOURCE0     1                    
c2-sh  255.3    1.772        SOURCE3     3    0.0068    0.0072
c2-ss  280.0    1.736        SOURCE1   209    0.0135    0.0155
c3-c3  303.1    1.535        SOURCE1 14664    0.0043    0.0048
c3-ca  323.5    1.513        SOURCE1  1813    0.0000    0.0000
c3-cc  337.3    1.499        SOURCE3    50    0.0059    0.0096
c3-cd  337.3    1.499        SOURCE3    50    0.0059    0.0096
c3-ce  331.3    1.505        SOURCE3     9    0.0019    0.0024
c3-cf  331.3    1.505        SOURCE3     9    same as    c3-ce
c3-cl  279.0    1.786        SOURCE1   267    0.0151    0.0194
c3-cu  359.4    1.478        SOURCE1     7    0.0000    0.0000
c3-cv  347.6    1.489        SOURCE1    11    0.0000    0.0000
c3-cx  322.5    1.514        SOURCE1   712    0.0044    0.0045
c3-cy  308.5    1.529        SOURCE1   376    0.0000    0.0000
c3-f   363.8    1.344        SOURCE1   617    0.0241    0.0281
c3-h1  335.9    1.093        SOURCE3  2175    0.0045    0.0082
c3-h2  326.4    1.100        SOURCE3    66    0.0110    0.0280
c3-h3  335.9    1.093        SOURCE2     1    0.0000    0.0000
c3-hc  337.3    1.092        SOURCE3  2815    0.0040    0.0059
c3-hx  338.7    1.091        SOURCE3   146    0.0023    0.0066
c3-i   219.1    2.162        SOURCE1    15    0.0000    0.0000
c3-n   330.6    1.460        SOURCE1   187    0.0065    0.0079
c3-n1  325.1    1.470        SOURCE3
c3-n2  313.8    1.477        SOURCE1   129    0.0136    0.0138
c3-n3  320.6    1.470        SOURCE1  1678    0.0013    0.0017
c3-n4  293.6    1.499        SOURCE1  1370    0.0000    0.0000
c3-na  334.7    1.456        SOURCE3    23    0.0096    0.0119
c3-nc  334.7    1.456        SOURCE3     9    0.0091    0.0109
c3-nd  334.7    1.456        SOURCE3     9    same as    c3-nc
c3-nh  332.7    1.458        SOURCE3    27    0.0067    0.0085
c3-no  265.4    1.533        SOURCE1    83    0.0163    0.0212
c3-o   422.6    1.335        SOURCE3     4    0.0100    0.0100
c3-oh  314.1    1.426        SOURCE1   914    0.0110    0.0129
c3-os  301.5    1.439        SOURCE1  3123    0.0112    0.0126
c3-p2  234.3    1.855        SOURCE3     9    0.0100    0.0125
c3-p3  240.6    1.844        SOURCE3   109    0.0091    0.0107
c3-p4  247.2    1.833        SOURCE3    29    0.0091    0.0138
c3-p5  259.7    1.813        SOURCE1    84    0.0000    0.0000
c3-px  252.7    1.824        SOURCE3    28    0.0079    0.0098
c3-py  259.7    1.813        SOURCE3    13    0.0144    0.0163
c3-s   212.9    1.845        SOURCE3     4    0.0185    0.0185
c3-s4  233.8    1.807        SOURCE1   139    0.0022    0.0023
c3-s6  254.0    1.774        SOURCE1   118    0.0080    0.0103
c3-sh  225.3    1.822        SOURCE3    12    0.0042    0.0051
c3-ss  225.8    1.821        SOURCE1   358    0.0049    0.0075
c3-sx  232.6    1.809        SOURCE3    30    0.0050    0.0067
c3-sy  248.9    1.782        SOURCE3    31    0.0034    0.0039
ca-ca  478.4    1.387        SOURCE1  6228    0.0096    0.0147
ca-cc  411.7    1.434        SOURCE1    80    0.0000    0.0000
ca-cd  411.7    1.434        SOURCE1    80    0.0000    0.0000
ca-ce  366.0    1.472        SOURCE1    71    0.0029    0.0030
ca-cf  366.0    1.472        SOURCE1    71    0.0029    0.0030
ca-cg  406.6    1.438        SOURCE1    71    0.0045    0.0045
ca-ch  406.6    1.438        SOURCE1    71    0.0045    0.0045
ca-cl  322.8    1.729        SOURCE1   704    0.0095    0.0095
ca-cp  466.1    1.395        SOURCE3    14    0.0098    0.0110
ca-cx  350.8    1.486        SOURCE1    98    0.0064    0.0118
ca-f   363.8    1.344        SOURCE1   205    0.0069    0.0089
ca-h4  342.9    1.088        SOURCE3    57    0.0016    0.0026
ca-h5  347.2    1.085        SOURCE3    15    0.0038    0.0048
ca-ha  344.3    1.087        SOURCE3  1496    0.0024    0.0045
ca-i   252.4    2.095        SOURCE1    51    0.0000    0.0000
ca-n   372.3    1.422        SOURCE3     9    0.0092    0.0098
ca-n1  398.1    1.400        SOURCE3
ca-n2  320.6    1.470        SOURCE2     1    0.0000    0.0000
ca-n4  325.6    1.465        SOURCE1    23    0.0000    0.0000
ca-na  470.3    1.350        SOURCE1   150    0.0091    0.0103
ca-nb  483.1    1.342        SOURCE3   104    0.0052    0.0076
ca-nc  492.9    1.336        SOURCE1  1826    0.0012    0.0020
ca-nd  492.9    1.336        SOURCE1  1826    0.0012    0.0020
ca-ne  361.8    1.431        SOURCE1    52    0.0000    0.0000
ca-nf  361.8    1.431        SOURCE1    52    0.0000    0.0000
ca-nh  449.0    1.364        SOURCE1   137    0.0084    0.0085
ca-no  322.6    1.468        SOURCE1   556    0.0000    0.0000
ca-o   519.7    1.275        SOURCE3     2    0.0000    0.0000
ca-oh  386.1    1.362        SOURCE1   551    0.0000    0.0000
ca-os  372.4    1.373        SOURCE1  1092    0.0048    0.0071
ca-p2  243.0    1.840        SOURCE0     1                    
ca-p3  252.7    1.824        SOURCE1   145    0.0171    0.0187
ca-p4  264.3    1.806        SOURCE0     1                    
ca-p5  271.6    1.795        SOURCE1   571    0.0020    0.0028
ca-pe  249.6    1.829        SOURCE3    10    0.0034    0.0042
ca-pf  249.6    1.829        SOURCE3    10    0.0034    0.0042
ca-px  252.1    1.825        SOURCE3     5    0.0153    0.0168
ca-py  268.3    1.800        SOURCE3     3    0.0051    0.0054
ca-s   277.9    1.739        SOURCE3     2    0.0000    0.0000
ca-s4  245.2    1.788        SOURCE1    51    0.0038    0.0048
ca-s6  263.9    1.759        SOURCE1   229    0.0030    0.0036
ca-sh  245.8    1.787        SOURCE3     2    0.0055    0.0055
ca-ss  256.6    1.770        SOURCE1   297    0.0034    0.0041
ca-sx  233.8    1.807        SOURCE3     3    0.0015    0.0016
ca-sy  247.7    1.784        SOURCE3    13    0.0068    0.0094
cc-cc  418.3    1.429        SOURCE1   740    0.0058    0.0069
cc-cd  504.0    1.371        SOURCE3   523    0.0156    0.0217
cc-cf  519.2    1.362        SOURCE3     1    0.0000    0.0000
cc-cg  420.9    1.427        SOURCE1   560    0.0000    0.0000
cc-ch  420.9    1.427        SOURCE1   560    0.0000    0.0000
cc-cl  348.3    1.700        SOURCE3     1    0.0000    0.0000
cc-h4  350.1    1.083        SOURCE3   599    0.0028    0.0037
cc-h5  356.0    1.079        SOURCE3    40    0.0040    0.0051
cc-ha  347.2    1.085        SOURCE3   740    0.0029    0.0039
cc-n   426.0    1.380        SOURCE3    56    0.0075    0.0109
cc-n2  561.3    1.298        SOURCE3     4    0.0096    0.0096
cc-na  438.8    1.371        SOURCE3   440    0.0107    0.0144
cc-nc  431.6    1.376        SOURCE1    88    0.0000    0.0000
cc-nd  494.6    1.335        SOURCE3   203    0.0171    0.0239
cc-nh  449.0    1.364        SOURCE3     6    0.0038    0.0040
cc-oh  405.9    1.347        SOURCE3     3    0.0077    0.0077
cc-os  376.1    1.370        SOURCE3    86    0.0139    0.0192
cc-pd  318.2    1.733        SOURCE3    84    same as    cd-pc
cc-ss  279.3    1.737        SOURCE3    52    0.0162    0.0194
cd-cd  418.3    1.429        SOURCE1   740    0.0058    0.0069
cd-cd  504.0    1.371        SOURCE3   523    same as    cc-cd
cd-ce  519.2    1.362        SOURCE3     1    same as    cc-cf
cd-cg  420.9    1.427        SOURCE1   560    0.0000    0.0000
cd-ch  420.9    1.427        SOURCE1   560    0.0000    0.0000
cd-cl  348.3    1.700        SOURCE3     1    same as    cc-cl
cd-h4  350.1    1.083        SOURCE3   599    0.0028    0.0037
cd-h5  356.0    1.079        SOURCE3    40    0.0040    0.0051
cd-ha  347.2    1.085        SOURCE3   740    0.0029    0.0039
cd-n   426.0    1.380        SOURCE3    56    0.0075    0.0109
cd-n2  561.3    1.298        SOURCE3     4    0.0096    0.0096
cd-na  438.8    1.371        SOURCE3   440    0.0107    0.0144
cd-nc  494.6    1.335        SOURCE3   203    0.0171    0.0239
cd-nd  431.6    1.376        SOURCE1    88    0.0000    0.0000
cd-nh  449.0    1.364        SOURCE3     6    0.0038    0.0040
cd-oh  405.9    1.347        SOURCE3     3    0.0077    0.0077
cd-os  376.1    1.370        SOURCE3    86    0.0139    0.0192
cd-pc  318.2    1.733        SOURCE3    84    0.0088    0.0161
cd-ss  279.3    1.737        SOURCE3    52    0.0162    0.0194
ce-ce  390.5    1.451        SOURCE1    66    0.0060    0.0060
ce-cf  562.4    1.338        SOURCE1   543    0.0035    0.0045
ce-cg  415.6    1.431        SOURCE1    22    0.0000    0.0000
ce-ch  415.6    1.431        SOURCE1    22    0.0000    0.0000
ce-ha  341.5    1.089        SOURCE3    55    0.0030    0.0056
ce-n1  522.2    1.319        SOURCE3     3    0.0121    0.0121
ce-n2  599.8    1.279        SOURCE1    75    0.0000    0.0000
ce-ne  381.8    1.414        SOURCE3     7    0.0093    0.0103
ce-nh  484.7    1.341        SOURCE3     1    0.0000    0.0000
ce-p2  259.1    1.814        SOURCE0     1                    
ce-pe  256.5    1.818        SOURCE3     8    0.0090    0.0108
ce-px  254.6    1.821        SOURCE3     6    0.0034    0.0046
ce-py  272.3    1.794        SOURCE3     5    0.0034    0.0045
ce-s   324.5    1.680        SOURCE0     1                    
ce-sx  239.7    1.797        SOURCE3     5    0.0080    0.0082
ce-sy  248.9    1.782        SOURCE3     5    0.0105    0.0114
cf-cf  390.5    1.451        SOURCE1    66    0.0060    0.0060
cf-cf  562.4    1.338        SOURCE1   543    same as    ce-cf
cf-cg  415.6    1.431        SOURCE1    22    0.0000    0.0000
cf-ch  415.6    1.431        SOURCE1    22    0.0000    0.0000
cf-ha  341.5    1.089        SOURCE3    55    0.0030    0.0056
cf-n1  522.2    1.319        SOURCE3     3    0.0121    0.0121
cf-n2  599.8    1.279        SOURCE1    75    same as    ce-n2
cf-nf  381.8    1.414        SOURCE3     7    same as    ce-ne
cf-nh  484.7    1.341        SOURCE3     1    same as    ce-nh
cf-p2  259.1    1.814        SOURCE0     1    same as    ce-p2
cf-pf  256.5    1.818        SOURCE3     8    same as    ce-pe
cf-px  254.6    1.821        SOURCE3     6    same as    ce-px
cf-py  272.3    1.794        SOURCE3     5    same as    ce-py
cf-s   324.5    1.680        SOURCE0     1    same as    ce- s
cf-sx  239.7    1.797        SOURCE3     5    same as    ce-sx
cf-sy  248.9    1.782        SOURCE3     5    same as    ce-sy
cg-cg  494.2    1.377        SOURCE1    42    0.0000    0.0000
cg-ch  949.5    1.191        SOURCE1    80    0.0015    0.0015
cg-n1  994.7    1.143        SOURCE1   316    0.0011    0.0018
cg-ne  450.5    1.363        SOURCE3     4    0.0189    0.0204
cg-pe  429.8    1.621        SOURCE3    11    0.1928    0.2008
ch-ch  494.2    1.377        SOURCE1    42    0.0000    0.0000
ch-ch  949.5    1.191        SOURCE1    80    same as    cg-ch
ch-n1  994.7    1.143        SOURCE1   316    0.0011    0.0018
ch-nf  450.5    1.363        SOURCE3     4    same as    cg-ne
ch-pf  429.8    1.621        SOURCE3    11    same as    cg-pe
cl-cl  143.3    2.267        SOURCE1     2    0.0395    0.0395
cl-cx  301.8    1.755        SOURCE1    64    0.0000    0.0000
cl-cy  292.0    1.768        SOURCE2     2    0.0070    0.0070
cl-f   298.6    1.648        SOURCE2     2    0.0500    0.0500
cl-i   163.5    2.550        SOURCE1     6    0.0605    0.0893
cl-n   331.8    1.728        SOURCE3     3    0.0107    0.0113
cl-n1  431.6    1.630        SOURCE0     1                    
cl-n2  263.4    1.819        SOURCE3     6    0.0784    0.1020
cl-n3  298.6    1.769        SOURCE3     4    0.0070    0.0095
cl-n4  311.1    1.753        SOURCE3     4    0.0085    0.0098
cl-na  253.2    1.835        SOURCE3     7    0.1858    0.2083
cl-nh  303.2    1.763        SOURCE3     1    0.0000    0.0000
cl-no  250.1    1.840        SOURCE2     1    0.0000    0.0000
cl-o   557.6    1.483        SOURCE3     4    0.0000    0.0000
cl-oh  309.7    1.690        SOURCE2     1    0.0000    0.0000
cl-os  278.8    1.730        SOURCE3     4    0.0000    0.0000
cl-p2  217.5    2.070        SOURCE3     6    0.0086    0.0108
cl-p3  249.4    2.008        SOURCE1   111    0.0000    0.0000
cl-p4  249.4    2.008        SOURCE1   111    0.0000    0.0000
cl-p5  249.4    2.008        SOURCE1   111    0.0000    0.0000
cl-pb  255.6    1.997        SOURCE1    46    0.0000    0.0000
cl-s   208.7    2.072        SOURCE1     6    0.0000    0.0000
cl-s2  172.7    2.161        SOURCE2     1    0.0000    0.0000
cl-s4  208.7    2.072        SOURCE1     6    0.0000    0.0000
cl-s6  208.7    2.072        SOURCE1     6    0.0000    0.0000
cl-sh  208.7    2.072        SOURCE1     6    0.0000    0.0000
cl-ss  208.7    2.072        SOURCE1     6    0.0000    0.0000
cl-sx  208.7    2.072        SOURCE1     6    0.0000    0.0000
cl-sy  208.7    2.072        SOURCE1     6    0.0000    0.0000
cp-cp  346.5    1.490        SOURCE1   242    0.0007    0.0010
cp-nb  470.3    1.350        SOURCE3     2    0.0000    0.0000
cq-cq  346.5    1.490        SOURCE1   242    0.0007    0.0010
cu-cu  653.7    1.294        SOURCE1    10    0.0000    0.0000
cu-cx  327.3    1.509        SOURCE1    20    0.0000    0.0000
cu-ha  353.0    1.081        SOURCE2     3    0.0104    0.0111
cv-cv  568.1    1.335        SOURCE1    25    0.0000    0.0000
cv-cy  323.5    1.513        SOURCE1    50    0.0000    0.0000
cv-ha  344.3    1.087        SOURCE3     2    0.0000    0.0000
cx-cv  328.3    1.508        SOURCE1  2536      Same        as
cx-cx  337.3    1.499        SOURCE1  1204    0.0159    0.0183
cx-cy  321.5    1.515        SOURCE3     2    0.0000    0.0000
cx-f   347.2    1.358        SOURCE2     3    0.0047    0.0050
cx-h1  344.3    1.087        SOURCE3    10    0.0013    0.0017
cx-h2  350.1    1.083        SOURCE3     2    0.0000    0.0000
cx-hc  345.8    1.086        SOURCE3    44    0.0009    0.0011
cx-n   315.7    1.475        SOURCE3     1    0.0000    0.0000
cx-n2  309.1    1.482        SOURCE3     2    0.0000    0.0000
cx-n3  318.7    1.472        SOURCE1   134    0.0000    0.0000
cx-oh  387.4    1.361        SOURCE3     3    0.0017    0.0018
cx-os  320.1    1.420        SOURCE3     7    0.0205    0.0222
cx-p3  227.6    1.867        SOURCE2     1    0.0000    0.0000
cx-s4  225.3    1.822        SOURCE2     1    0.0000    0.0000
cx-s6  283.7    1.731        SOURCE2     1    0.0000    0.0000
cx-ss  229.2    1.815        SOURCE2     1    0.0000    0.0000
cy-cy  286.8    1.554        SOURCE1   742    0.0013    0.0041
cy-h1  330.4    1.097        SOURCE3    17    0.0042    0.0058
cy-hc  334.5    1.094        SOURCE3    63    0.0012    0.0014
cy-n3  307.2    1.484        SOURCE1    21    0.0000    0.0000
cy-oh  325.2    1.415        SOURCE3     2    0.0000    0.0000
cy-os  280.7    1.462        SOURCE3     4    0.0101    0.0101
f -n   391.7    1.397        SOURCE3     3    0.0106    0.0112
f -n1  375.7    1.410        SOURCE0     1                    
f -n2  337.5    1.444        SOURCE3     5    0.0292    0.0377
f -n3  380.6    1.406        SOURCE1     9    0.0000    0.0000
f -n4  526.8    1.308        SOURCE3     2    0.0000    0.0000
f -na  374.5    1.411        SOURCE3     7    0.0537    0.0611
f -nh  357.1    1.426        SOURCE3     3    0.0080    0.0085
f -no  314.4    1.467        SOURCE2     1    0.0000    0.0000
f -o   442.2    1.330        SOURCE0     1                    
f -oh  305.4    1.444        SOURCE3     1    0.0000    0.0000
f -os  326.2    1.423        SOURCE3     2    0.0000    0.0000
f -p2  287.3    1.536        SOURCE3     7    0.1437    0.2054
f -p3  254.5    1.578        SOURCE2     8    0.0093    0.0103
f -p4  246.0    1.590        SOURCE0     1                    
f -p5  253.8    1.579        SOURCE1    72    0.0000    0.0000
f -s   233.3    1.660        SOURCE0     1                    
f -s2  244.4    1.643        SOURCE2     1    0.0000    0.0000
f -s4  282.4    1.591        SOURCE2     4    0.0065    0.0065
f -s6  312.1    1.556        SOURCE2     5    0.0163    0.0220
f -sh  240.4    1.649        SOURCE3     1    0.0000    0.0000
f -ss  250.5    1.634        SOURCE3     3    0.0147    0.0156
hn-n   410.2    1.009        SOURCE3   149    0.0089    0.0098
hn-n1  455.1    0.986        SOURCE2     1    0.0000    0.0000
hn-n2  375.5    1.029        SOURCE3   108    0.0070    0.0096
hn-n3  394.1    1.018        SOURCE3   157    0.0063    0.0086
hn-n4  369.0    1.033        SOURCE3   264    0.0054    0.0082
hn-na  406.6    1.011        SOURCE3    46    0.0076    0.0107
hn-nh  401.2    1.014        SOURCE3   209    0.0068    0.0091
hn-no  385.6    1.023        SOURCE3     1    0.0000    0.0000
ho-o   357.9    0.981        SOURCE3     1    0.0000    0.0000
ho-oh  369.6    0.974        SOURCE3   367    0.0069    0.0105
hp-p2  385.1    1.336        SOURCE3    87    0.1430    0.1706
hp-p3  303.1    1.409        SOURCE3   101    0.0170    0.0617
hp-p4  368.7    1.349        SOURCE3    17    0.1277    0.1577
hp-p5  305.0    1.407        SOURCE3     7    0.0049    0.0062
hs-s   286.4    1.353        SOURCE3     1    0.0000    0.0000
hs-s4  266.4    1.375        SOURCE3     5    0.0004    0.0004
hs-s6  280.8    1.359        SOURCE3     5    0.0012    0.0015
hs-sh  302.2    1.337        SOURCE3    98    0.0150    0.0486
i -i   109.2    2.917        SOURCE1     1    0.0000    0.0000
i -n   278.3    2.098        SOURCE3     5    0.0153    0.0156
i -n1  302.1    2.060        SOURCE0     1                    
i -n2  182.6    2.304        SOURCE3     6    0.1010    0.1186
i -n3  231.8    2.185        SOURCE3     3    0.0412    0.0437
i -n4  246.6    2.155        SOURCE3     3    0.0158    0.0168
i -na  260.5    2.129        SOURCE3     8    0.0838    0.1276
i -nh  249.2    2.150        SOURCE3     1    0.0000    0.0000
i -no  211.0    2.231        SOURCE3     1    0.0000    0.0000
i -o   323.8    1.980        SOURCE0     1                    
i -oh  247.9    2.101        SOURCE3     2    0.0000    0.0000
i -os  233.6    2.129        SOURCE3     3    0.0138    0.0146
i -p2  108.2    2.643        SOURCE3     6    0.0266    0.0297
i -p3  123.6    2.566        SOURCE3     3    0.0015    0.0016
i -p4  183.0    2.352        SOURCE3     4    0.2600    0.2600
i -p5  117.3    2.596        SOURCE3     3    0.0135    0.0143
i -s   175.1    2.430        SOURCE0     1                    
i -s4   82.8    2.870        SOURCE0     1                    
i -s6   82.8    2.870        SOURCE3     1    0.0000    0.0000
i -sh  138.5    2.560        SOURCE0     1                    
i -ss  135.9    2.571        SOURCE3     3    0.0061    0.0065
n -n   469.7    1.390        SOURCE3     5    0.0035    0.0038
n -n1  553.9    1.340        SOURCE0     1                    
n -n2  499.7    1.371        SOURCE3     9    0.0164    0.0200
n -n3  443.3    1.408        SOURCE3     5    0.0077    0.0087
n -n4  410.8    1.432        SOURCE3     5    0.0096    0.0098
n -na  486.8    1.379        SOURCE3    11    0.0052    0.0071
n -nc  532.1    1.352        SOURCE3     4    0.0055    0.0058
n -nd  532.1    1.352        SOURCE3     4    same as    n -nc
n -nh  437.7    1.412        SOURCE3     4    0.0035    0.0037
n -no  381.2    1.456        SOURCE3     4    0.0278    0.0327
n -o   646.6    1.264        SOURCE3     9    0.0336    0.0381
n -oh  395.4    1.410        SOURCE3     6    0.0078    0.0106
n -os  372.3    1.429        SOURCE3     7    0.0364    0.0528
n -p2  310.3    1.733        SOURCE3     8    0.0143    0.0217
n -p3  282.2    1.770        SOURCE3     9    0.0102    0.0118
n -p4  309.5    1.734        SOURCE3     1    0.0000    0.0000
n -p5  327.0    1.713        SOURCE3     4    0.0084    0.0109
n -pc  304.8    1.740        SOURCE3     3    0.0009    0.0010
n -pd  304.8    1.740        SOURCE3     3    same as    n -pc
n -s   247.5    1.767        SOURCE3     3    0.0011    0.0011
n -s4  238.2    1.782        SOURCE3     4    0.0154    0.0214
n -s6  270.8    1.732        SOURCE3     4    0.0177    0.0224
n -sh  273.6    1.728        SOURCE3     4    0.0108    0.0128
n -ss  281.6    1.717        SOURCE3     7    0.0120    0.0133
n1-n1 1221.7    1.124        SOURCE1    19    0.0000    0.0000
n1-n1 1365.7    1.100        SOURCE3  
n1-n2  857.4    1.216        SOURCE1    19    0.0000    0.0000
n1-n3  535.7    1.350        SOURCE0     1                    
n1-n4  518.2    1.360        SOURCE0     1                    
n1-na  535.7    1.350        SOURCE0     1                    
n1-nc  857.4    1.216        SOURCE1    38    0.0000    0.0000
n1-nd  857.4    1.216        SOURCE1    38    0.0000    0.0000
n1-ne  751.9    1.252        SOURCE2     1    0.0000    0.0000
n1-nf  751.9    1.252        SOURCE2     1    same as    n1-ne
n1-nh  553.9    1.340        SOURCE0     1                    
n1-no  454.8    1.400        SOURCE0     1                    
n1-o   617.5    1.277        SOURCE3     5    0.0340    0.0438
n1-oh  569.8    1.300        SOURCE0     1                    
n1-os  550.5    1.310        SOURCE0     1                    
n1-p2  358.8    1.678        SOURCE3     2    0.0282    0.0282
n1-p3  376.7    1.660        SOURCE0     1                    
n1-p4  353.0    1.680        SOURCE3
n1-p5  482.7    1.571        SOURCE1   132    0.0000    0.0000
n1-s   328.7    1.659        SOURCE3     6    0.0693    0.0789
n1-s2  604.3    1.449        SOURCE2     2    0.0010    0.0010
n1-s4  336.8    1.650        SOURCE0     1                    
n1-s6  670.3    1.416        SOURCE2     2    0.0000    0.0000
n1-sh  376.1    1.610        SOURCE0     1                    
n1-ss  376.1    1.610        SOURCE0     1                    
n2-n2  702.7    1.271        SOURCE3    27    0.0228    0.0347
n2-n3  574.8    1.329        SOURCE2     1    0.0000    0.0000
n2-n4  200.8    1.679        SOURCE3     7    0.2778    0.3138
n2-na  450.4    1.403        SOURCE3    14    0.0399    0.0575
n2-nc  743.9    1.255        SOURCE1    13    same as    n2-nd
n2-nd  743.9    1.255        SOURCE1    13    0.0000    0.0000
n2-ne  685.5    1.278        SOURCE3    30    0.0224    0.0302
n2-nf  685.5    1.278        SOURCE3    30    same as    n2-ne
n2-nh  525.1    1.356        SOURCE3    22    0.0218    0.0300
n2-no  231.9    1.626        SOURCE3     4    0.1591    0.1933
n2-o   789.9    1.209        SOURCE3    20    0.0284    0.0344
n2-oh  416.2    1.394        SOURCE1    67    0.0000    0.0000
n2-os  400.5    1.406        SOURCE3    10    0.0120    0.0147
n2-p2  438.3    1.605        SOURCE3    35    0.0392    0.0737
n2-p3  286.5    1.764        SOURCE3     7    0.0320    0.0374
n2-p4  317.7    1.724        SOURCE0     1                    
n2-p5  445.8    1.599        SOURCE1     7    0.0000    0.0000
n2-pe  527.9    1.540        SOURCE3    20    0.1112    0.1392
n2-pf  527.9    1.540        SOURCE3    20    same as    n2-pe
n2-s   458.1    1.541        SOURCE1    37    0.0000    0.0000
n2-s2  499.0    1.512        SOURCE2     1    0.0000    0.0000
n2-s4  376.1    1.610        SOURCE0     1                    
n2-s6  468.9    1.533        SOURCE3     3    0.0144    0.0144
n2-sh  266.6    1.738        SOURCE3     5    0.0405    0.0511
n2-ss  331.4    1.656        SOURCE1    36    0.0000    0.0000
n3-n3  383.6    1.454        SOURCE1    44    0.0000    0.0000
n3-n4  434.9    1.414        SOURCE1    13    0.0000    0.0000
n3-na  426.7    1.420        SOURCE1    68    0.0000    0.0000
n3-nh  426.7    1.420        SOURCE1    68    0.0000    0.0000
n3-no  394.5    1.445        SOURCE3     3    0.0196    0.0208
n3-o   564.0    1.303        SOURCE3     4    0.1197    0.1217
n3-oh  413.5    1.396        SOURCE1    28    0.0000    0.0000
n3-os  359.6    1.440        SOURCE1    34    0.0301    0.0315
n3-p2  366.6    1.670        SOURCE0     1                    
n3-p3  312.8    1.730        SOURCE1    40    0.0000    0.0000
n3-p4  341.1    1.697        SOURCE1    88    0.0000    0.0000
n3-p5  373.6    1.663        SOURCE1   501    0.0033    0.0086
n3-s   232.3    1.792        SOURCE3     3    0.0168    0.0178
n3-s4  251.3    1.761        SOURCE3     6    0.0563    0.0766
n3-s6  353.8    1.632        SOURCE1    99    0.0090    0.0136
n3-sh  265.9    1.739        SOURCE3     3    0.0145    0.0154
n3-ss  277.9    1.722        SOURCE3     5    0.0172    0.0207
n4-n4  349.9    1.484        SOURCE3     4    0.0089    0.0089
n4-na  407.0    1.435        SOURCE3     9    0.0242    0.0390
n4-nh  369.7    1.466        SOURCE3     5    0.0097    0.0108
n4-no  354.2    1.480        SOURCE0     1                    
n4-o   463.6    1.361        SOURCE3     3    0.0039    0.0041
n4-oh  408.2    1.400        SOURCE3     3    0.0108    0.0115
n4-os  381.8    1.421        SOURCE3     5    0.0225    0.0249
n4-p2  185.9    1.942        SOURCE3    10    0.0514    0.0643
n4-p3  215.1    1.880        SOURCE3     5    0.0143    0.0146
n4-p4  187.6    1.938        SOURCE3     1    0.0000    0.0000
n4-p5  242.9    1.830        SOURCE3     5    0.0082    0.0087
n4-py  204.2    1.902        SOURCE3     4    0.0000    0.0000
n4-s   210.3    1.832        SOURCE3     3    0.0004    0.0004
n4-s4  151.0    1.972        SOURCE3     3    0.0187    0.0198
n4-s6  172.7    1.914        SOURCE3     5    0.0414    0.0432
n4-sh  221.5    1.811        SOURCE3     3    0.0025    0.0027
n4-ss  221.0    1.812        SOURCE3     5    0.0061    0.0064
na-na  453.3    1.401        SOURCE1    40    0.0000    0.0000
na-nc  535.7    1.350        SOURCE3   152    0.0117    0.0180
na-nd  535.7    1.350        SOURCE3   152    0.0117    0.0180
na-nh  453.3    1.401        SOURCE1    40    0.0000    0.0000
na-no  401.9    1.439        SOURCE3     9    0.0241    0.0289
na-o   644.3    1.265        SOURCE1    25    0.0345    0.0347
na-oh  412.2    1.397        SOURCE3     9    0.0161    0.0217
na-os  355.2    1.444        SOURCE3    45    0.0349    0.0423
na-p2  297.8    1.749        SOURCE3    11    0.0164    0.0192
na-p3  288.0    1.762        SOURCE3     8    0.0101    0.0113
na-p4  492.4    1.564        SOURCE3     5    0.2116    0.2161
na-p5  325.3    1.715        SOURCE3    11    0.0197    0.0238
na-pc  311.1    1.732        SOURCE3    81    0.0124    0.0207
na-pd  311.1    1.732        SOURCE3    81    same as    na-pc
na-py  327.8    1.712        SOURCE3     2    0.0000    0.0000
na-s   248.7    1.765        SOURCE3     8    0.0083    0.0095
na-s4  231.7    1.793        SOURCE3    10    0.0316    0.0421
na-s6  274.3    1.727        SOURCE3    10    0.0169    0.0201
na-sh  278.6    1.721        SOURCE3     9    0.0101    0.0113
na-ss  270.1    1.733        SOURCE3    38    0.0280    0.0412
na-sy  274.3    1.727        SOURCE3     1                    
nb-nb  550.2    1.342        SOURCE1    15    0.0307    0.0314
nb-pb  461.1    1.587        SOURCE1   162    0.0076    0.0091
nc-nc  486.8    1.379        SOURCE3     9    0.0145    0.0164
nc-nd  602.9    1.315        SOURCE3     9    0.0205    0.0221
nc-os  414.9    1.395        SOURCE1    46    0.0163    0.0188
nc-ss  433.5    1.560        SOURCE1    74    0.0000    0.0000
nc-sy  439.8    1.555        SOURCE3     2                    
nd-nd  486.8    1.379        SOURCE3     9    0.0145    0.0164
nd-nd  602.9    1.315        SOURCE3     9    same as    nc-nd
nd-os  414.9    1.395        SOURCE1    46    0.0163    0.0188
nd-ss  433.5    1.560        SOURCE1    74    0.0000    0.0000
nd-sy  439.8    1.555        SOURCE3     2                    
ne-ne  355.3    1.479        SOURCE3    19    0.0960    0.1705
ne-nf  738.6    1.257        SOURCE3     1    0.0000    0.0000
ne-o   736.4    1.228        SOURCE3    40    0.0207    0.0255
ne-p2  493.9    1.563        SOURCE3    14    0.0950    0.1325
ne-pe  327.8    1.712        SOURCE3    28    0.0848    0.1076
ne-px  336.6    1.702        SOURCE3    11    0.0578    0.0883
ne-py  320.2    1.721        SOURCE3    15    0.0497    0.0702
ne-s   463.5    1.537        SOURCE3    22    0.1396    0.1708
ne-sx  207.3    1.838        SOURCE3     7    0.0760    0.1060
ne-sy  257.1    1.752        SOURCE3     7    0.0640    0.0814
nf-nf  355.3    1.479        SOURCE3    19    same as    ne-ne
nf-nf  738.6    1.257        SOURCE3     1    same as    ne-nf
nf-o   736.4    1.228        SOURCE3    40    same as    ne- o
nf-p2  493.9    1.563        SOURCE3    14    same as    ne-p2
nf-pf  327.8    1.712        SOURCE3    28    same as    ne-pe
nf-px  336.6    1.702        SOURCE3    11    same as    ne-px
nf-py  320.2    1.721        SOURCE3    15    same as    ne-py
nf-s   463.5    1.537        SOURCE3    22    same as    ne- s
nf-sx  207.3    1.838        SOURCE3     7    same as    ne-sx
nf-sy  257.1    1.752        SOURCE3     7    same as    ne-sy
nh-nh  453.3    1.401        SOURCE1    40    0.0000    0.0000
nh-no  381.2    1.456        SOURCE3     4    0.0364    0.0370
nh-o   596.2    1.287        SOURCE3     3    0.0424    0.0450
nh-oh  359.6    1.440        SOURCE3     1    0.0000    0.0000
nh-os  358.5    1.441        SOURCE3     3    0.0029    0.0031
nh-p2  357.8    1.679        SOURCE3    17    0.0422    0.0872
nh-p3  312.8    1.730        SOURCE3     3    0.0015    0.0016
nh-p4  333.1    1.706        SOURCE3     3    0.0008    0.0008
nh-p5  365.6    1.671        SOURCE3     3    0.0007    0.0007
nh-s   237.0    1.784        SOURCE3     3    0.0072    0.0076
nh-s4  259.1    1.749        SOURCE3     3    0.0192    0.0203
nh-s6  300.0    1.693        SOURCE3     3    0.0036    0.0038
nh-sh  288.3    1.708        SOURCE3     1    0.0000    0.0000
nh-ss  288.3    1.708        SOURCE1    52    0.0015    0.0015
nh-sy  324.2    1.664        SOURCE3     1    0.0000    0.0000
no-no  138.3    1.824        SOURCE3     1    0.0000    0.0000
no-o   761.2    1.219        SOURCE1  1838    0.0023    0.0049
no-oh  400.5    1.406        SOURCE2     1    0.0000    0.0000
no-os  320.8    1.477        SOURCE3     4    0.0526    0.0532
no-p2  306.3    1.738        SOURCE3    10    0.2024    0.2231
no-p3  234.7    1.844        SOURCE3     3    0.0005    0.0005
no-p4  220.4    1.870        SOURCE3     3    0.0005    0.0006
no-p5  240.5    1.834        SOURCE3     4    0.0019    0.0020
no-s   263.8    1.742        SOURCE3     2    0.0000    0.0000
no-s4  143.0    1.996        SOURCE3     3    0.0295    0.0313
no-s6  149.6    1.976        SOURCE3     3    0.0490    0.0520
no-sh  225.4    1.804        SOURCE3     1    0.0000    0.0000
no-ss  212.4    1.828        SOURCE3     3    0.0230    0.0244
o -o   384.3    1.430        SOURCE3     2    0.0500    0.0500
o -oh  294.6    1.517        SOURCE3     2    0.0000    0.0000
o -os  306.3    1.504        SOURCE3     3    0.0110    0.0117
o -p2  449.7    1.508        SOURCE3    17    0.0167    0.0306
o -p3  440.4    1.515        SOURCE3    35    0.0214    0.0297
o -p4  456.4    1.503        SOURCE3    42    0.0343    0.0749
o -p5  487.7    1.481        SOURCE1   263    0.0180    0.0205
o -pe  432.6    1.521        SOURCE3    20    0.0138    0.0171
o -pf  432.6    1.521        SOURCE3    20    same as    o -pe
o -px  459.2    1.501        SOURCE3    37    0.0125    0.0160
o -py  477.5    1.488        SOURCE3    63    0.0063    0.0091
o -s   194.8    1.802        SOURCE3     2    0.0000    0.0000
o -s2  333.6    1.599        SOURCE3     3    0.0666    0.0707
o -s4  448.7    1.497        SOURCE1    90    0.0000    0.0000
o -s6  541.1    1.436        SOURCE1  1038    0.0072    0.0128
o -sh  328.0    1.605        SOURCE3     2    0.0000    0.0000
o -ss  398.5    1.537        SOURCE3     3    0.0434    0.0501
o -sx  434.2    1.508        SOURCE3    40    0.0083    0.0130
o -sy  493.0    1.466        SOURCE3    92    0.0077    0.0114
oh-oh  340.5    1.469        SOURCE3     1    0.0000    0.0000
oh-os  342.6    1.467        SOURCE3     3    0.0065    0.0072
oh-p2  316.8    1.630        SOURCE3     8    0.0600    0.0916
oh-p3  278.8    1.677        SOURCE3     3    0.0140    0.0148
oh-p4  307.4    1.641        SOURCE3     4    0.0092    0.0092
oh-p5  321.2    1.625        SOURCE3    92    0.0293    0.0451
oh-py  332.1    1.613        SOURCE3    79    0.0111    0.0138
oh-s   190.0    1.812        SOURCE3     2    0.0000    0.0000
oh-s4  274.3    1.670        SOURCE3     3    0.0173    0.0184
oh-s6  344.1    1.588        SOURCE3    13    0.0072    0.0091
oh-sh  258.6    1.692        SOURCE3     2    0.0003    0.0003
oh-ss  265.6    1.682        SOURCE3     4    0.0131    0.0131
oh-sy  302.6    1.634        SOURCE3     4    0.0153    0.0154
os-os  343.6    1.466        SOURCE1    20    0.0047    0.0067
os-p2  371.9    1.573        SOURCE1    16    0.0000    0.0000
os-p3  272.2    1.686        SOURCE3     6    0.0141    0.0201
os-p4  311.6    1.636        SOURCE3     4    0.0056    0.0057
os-p5  342.5    1.602        SOURCE1   248    0.0332    0.0400
os-py  328.5    1.617        SOURCE3    17    0.0082    0.0139
os-s   195.8    1.800        SOURCE3     3    0.0049    0.0052
os-s4  253.9    1.699        SOURCE3     8    0.0194    0.0223
os-s6  355.0    1.577        SOURCE1    75    0.0019    0.0030
os-sh  273.6    1.671        SOURCE3     3    0.0100    0.0106
os-ss  250.5    1.704        SOURCE3     9    0.0241    0.0277
os-sy  253.9    1.699        SOURCE3     1    0.0000    0.0000
p2-p2  490.3    1.786        SOURCE3    25    0.3198    0.3488
p2-p3  211.9    2.152        SOURCE3     9    0.1116    0.1777
p2-p4  200.4    2.179        SOURCE0     1                    
p2-p5  199.9    2.180        SOURCE0     1                    
p2-pe  401.6    1.867        SOURCE3    16    0.3079    0.3571
p2-pf  401.6    1.867        SOURCE3    16    same as    p2-pe
p2-s   361.6    1.772        SOURCE3    26    0.2523    0.3014
p2-s4  139.4    2.190        SOURCE0     1                    
p2-s6  142.3    2.180        SOURCE0     1                    
p2-sh  224.0    1.971        SOURCE3    10    0.2263    0.2829
p2-ss  226.6    1.966        SOURCE3    10    0.2189    0.2739
p3-p3  186.5    2.214        SOURCE1    41    0.0000    0.0000
p3-p4  185.7    2.216        SOURCE3     3    0.0010    0.0011
p3-p5  186.9    2.213        SOURCE3     9    0.0257    0.0265
p3-s   179.7    2.070        SOURCE0     1                    
p3-s4  173.2    2.087        SOURCE3     8    0.1935    0.2235
p3-s6  176.9    2.077        SOURCE3    11    0.1085    0.1420
p3-sh  157.3    2.132        SOURCE3     3    0.0073    0.0078
p3-ss  161.0    2.121        SOURCE3     3    0.0056    0.0059
p4-p4  273.1    2.034        SOURCE1     1    0.0000    0.0000
p4-p5  178.0    2.237        SOURCE0     1                    
p4-s   152.7    2.146        SOURCE3     5    0.0571    0.0601
p4-s4  123.2    2.251        SOURCE0     1                    
p4-s6  118.9    2.269        SOURCE0     1                    
p4-sh  163.1    2.115        SOURCE3     4    0.0006    0.0008
p4-ss  167.0    2.104        SOURCE3     4    0.0042    0.0044
p5-p5  261.4    2.054        SOURCE1     1    0.0000    0.0000
p5-s   250.8    1.922        SOURCE1    89    0.0097    0.0140
p5-s4  191.9    2.040        SOURCE0     1                    
p5-s6  191.9    2.040        SOURCE0     1                    
p5-sh  175.0    2.082        SOURCE3     3    0.0033    0.0035
p5-ss  164.8    2.110        SOURCE3     6    0.0379    0.0531
pe-pe  240.7    2.092        SOURCE3     7    0.1280    0.1369
pe-pf  260.8    2.055        SOURCE3     1    0.0000    0.0000
pe-px  291.4    2.005        SOURCE3    12    0.2364    0.2609
pe-py  278.6    2.025        SOURCE3    12    0.2453    0.2617
pe-s   374.7    1.758        SOURCE3    31    0.2925    0.3197
pe-sx  145.9    2.168        SOURCE3     9    0.1092    0.1743
pe-sy  133.0    2.213        SOURCE3     6    0.0106    0.0127
pf-pf  240.7    2.092        SOURCE3     7    same as    pe-pe
pf-pf  260.8    2.055        SOURCE3     1    same as    pe-pf
pf-px  291.4    2.005        SOURCE3    12    same as    pe-px
pf-py  278.6    2.025        SOURCE3    12    same as    pe-py
pf-s   374.7    1.758        SOURCE3    31    same as    pe- s
pf-sx  145.9    2.168        SOURCE3     9    same as    pe-sx
pf-sy  133.0    2.213        SOURCE3     6    same as    pe-sy
px-py  192.3    2.199        SOURCE3     5    0.0221    0.0238
px-sx  125.4    2.242        SOURCE3     3    0.0112    0.0119
px-sy  123.7    2.249        SOURCE3     3    0.0256    0.0272
py-py  197.5    2.186        SOURCE3     8    0.0110    0.0132
py-sx  121.2    2.259        SOURCE3     7    0.0595    0.0603
py-sy  141.7    2.182        SOURCE3     5    0.0044    0.0047
s -s   169.0    2.030        SOURCE3     1    0.0000    0.0000
s -s2  229.2    1.897        SOURCE1     5    0.0000    0.0000
s -s4  152.8    2.076        SOURCE3     4    0.0345    0.0345
s -s6  166.0    2.038        SOURCE3     3    0.0293    0.0311
s -sh  142.0    2.110        SOURCE3     2    0.0000    0.0000
s -ss  148.5    2.089        SOURCE3     1    0.0000    0.0000
s4-s4  151.5    2.080        SOURCE0     1                    
s4-s6  151.5    2.080        SOURCE0     1                    
s4-sh  125.7    2.168        SOURCE3     3    0.0214    0.0227
s4-ss  126.2    2.166        SOURCE3     5    0.0241    0.0247
s6-s6  151.5    2.080        SOURCE0     1                    
s6-sh  142.6    2.108        SOURCE3     3    0.0136    0.0144
s6-ss  139.6    2.118        SOURCE3     5    0.0198    0.0209
sh-sh  158.9    2.058        SOURCE2     1    0.0000    0.0000
sh-ss  155.8    2.067        SOURCE3     3    0.0027    0.0029
ss-ss  161.7    2.050        SOURCE1   225    0.0015    0.0015
sx-sx   80.9    2.391        SOURCE3     3    0.0174    0.0185
sx-sy  105.3    2.255        SOURCE3     5    0.0703    0.0737
sy-sy  106.4    2.250        SOURCE3     3    0.0272    0.0289

hw-ow-hw    100.      104.52    TIP3P water
hw-hw-ow      0.      127.74    (found in crystallographic water with 3 bonds)
br-c -br    66.9      113.10    SOURCE0    1                  
br-c -c3    63.3      110.74    SOURCE3    1   0.0000   0.0000
br-c -o     63.2      121.46    SOURCE3    5   1.5866   1.6264
c -c -c     62.3      111.68    SOURCE3    2   6.1226   6.1226
c -c -c3    61.7      116.86    SOURCE3    5   0.1552   0.1653
c -c -cc    64.0      111.67    SOURCE3    4   5.1992   5.5146
c -c -cd    64.0      111.67    SOURCE3    4   5.1992   5.5146
c -c -ha    44.8      115.43    SOURCE2    3   0.5556   0.6549
c -c -hc    44.6      117.08    SOURCE0    1                  
c -c -n     69.9      104.81    SOURCE3    2   0.0000   0.0000
c -c -o     66.8      122.34    SOURCE3   24   2.7100   3.2125
c -c -oh    68.2      113.23    SOURCE3    5   0.4643   0.5615
c1-c -c1    65.1      115.32    SOURCE0    1                  
c1-c -o     69.9      122.34    SOURCE0    1                  
c2-c -c2    67.2      116.78    SOURCE0    1                  
c2-c -ha    48.6      115.95    SOURCE0    1                  
c2-c -o     72.8      119.12    SOURCE3    2   0.0000   0.0000
c2-c -s     64.7      119.16    SOURCE3    2   0.0000   0.0000
c3-c -c3    62.8      116.05    SOURCE3   11   0.9292   1.0986
c3-c -ca    62.3      119.53    SOURCE3    3   0.4442   0.4712
c3-c -cc    67.2      104.51    SOURCE3    1   0.0000   0.0000
c3-c -cd    67.2      104.51    SOURCE3    1  same as c3-c -cc
c3-c -ce    63.2      117.28    SOURCE3    2   0.7766   0.7766
c3-c -cf    63.2      117.28    SOURCE3    2  same as c3-c -ce
c3-c -cg    64.3      115.00    SOURCE2    1   0.0000   0.0000
c3-c -ch    64.3      115.00    SOURCE2    1  same as c3-c -cg
c3-c -cl    58.2      111.99    SOURCE3    2   0.0125   0.0125
c3-c -f     66.9      110.70    SOURCE2    1   0.0000   0.0000
c3-c -ha    46.0      115.22    SOURCE3   15   0.2737   0.3181
c3-c -i     56.9      112.94    SOURCE3    1   0.0000   0.0000
c3-c -n     67.9      115.15    SOURCE3  153   1.9677   2.7443
c3-c -n2    66.6      114.53    SOURCE0    1                  
c3-c -n4    64.6      112.26    SOURCE3    2   0.0000   0.0000
c3-c -ne    67.2      113.38    SOURCE3    1   0.0000   0.0000
c3-c -nf    67.2      113.38    SOURCE3    1  same as c3-c -ne
c3-c -nh    68.2      113.58    SOURCE0    1                  
c3-c -o     68.0      123.11    SOURCE3  267   2.2483   3.0977
c3-c -oh    69.8      112.20    SOURCE3   14   1.4815   1.8324
c3-c -os    69.3      111.96    SOURCE3   15   1.8520   2.3072
c3-c -p3    74.5      116.42    SOURCE3    3   0.1217   0.1291
c3-c -p5    74.2      118.90    SOURCE0    1                  
c3-c -pe    74.2      114.85    SOURCE3    1   0.0000   0.0000
c3-c -pf    74.2      114.85    SOURCE3    1  same as c3-c -pe
c3-c -px    74.2      115.60    SOURCE3    1   0.0000   0.0000
c3-c -py    74.5      118.16    SOURCE3    3   1.0121   1.0735
c3-c -s     62.0      123.73    SOURCE3    9   1.2078   1.4528
c3-c -s4    59.6      114.79    SOURCE0    1                  
c3-c -s6    59.7      114.72    SOURCE0    1                  
c3-c -sh    62.0      114.21    SOURCE3    3   2.0662   2.3916
c3-c -ss    62.4      114.32    SOURCE3    5   2.0411   2.7478
c3-c -sx    59.5      113.97    SOURCE3    3   0.0575   0.0610
c3-c -sy    59.9      114.28    SOURCE3    3   0.6921   0.7341
ca-c -ca    62.8      119.53    SOURCE3    1   0.0000   0.0000
ca-c -cc    64.8      114.09    SOURCE3    2   0.0000   0.0000
ca-c -cd    64.8      114.09    SOURCE3    2   0.0000   0.0000
ca-c -ha    46.8      114.12    SOURCE3    1   0.0000   0.0000
ca-c -n     69.4      112.03    SOURCE3    3   5.1757   5.5118
ca-c -o     68.7      123.44    SOURCE3   18   2.1221   2.5574
ca-c -oh    69.5      115.46    SOURCE3    3   1.8325   2.0619
ca-c -os    68.8      115.54    SOURCE3    5   2.1366   2.6708
ca-c -s     62.2      124.28    SOURCE3    2   2.3863   2.3863
ca-c -sh    61.1      118.63    SOURCE3    1   0.0000   0.0000
cc-c -cc    65.3      114.45    SOURCE3    7   5.3959   6.2434
cd-c -cd    65.3      114.45    SOURCE3    7   5.3959   6.2434
cc-c -cd    65.7      112.79    SOURCE3    1   0.0000   0.0000
cc-c -n     70.2      111.86    SOURCE3   36   1.6194   2.3407
cd-c -n     70.2      111.86    SOURCE3   36   1.6194   2.3407
cc-c -o     68.9      125.71    SOURCE3   66   1.9961   2.4784
cd-c -o     68.9      125.71    SOURCE3   66   1.9961   2.4784
cc-c -os    70.5      112.30    SOURCE3    6   2.3802   2.7842
cd-c -os    70.5      112.30    SOURCE3    6   2.3802   2.7842
cd-c -oh    71.5      111.59    SOURCE3    1   0.0000   0.0000
cc-c -oh    71.5      111.59    SOURCE3    1  same as cd-c -oh
ce-c -ce    64.1      116.78    SOURCE3    1   0.0000   0.0000
cf-c -cf    64.1      116.78    SOURCE3    1  same as ce-c -ce
ce-c -ha    46.9      115.22    SOURCE3    7   1.6044   2.4188
cf-c -ha    46.9      115.22    SOURCE3    7  same as ce-c -ha
ce-c -n     68.9      115.01    SOURCE3    2   0.5478   0.5478
cf-c -n     68.9      115.01    SOURCE3    2  same as ce-c -n 
ce-c -o     69.3      122.92    SOURCE3   17   2.3941   3.5085
cf-c -o     69.3      122.92    SOURCE3   17   2.3941   3.5085
ce-c -oh    70.8      112.41    SOURCE3    3   0.3261   0.3261
cf-c -oh    70.8      112.41    SOURCE3    3   0.3261   0.3261
ce-c -s     64.1      117.80    SOURCE3    1   0.0000   0.0000
cf-c -s     64.1      117.80    SOURCE3    1  same as ce-c -s 
cg-c -cg    65.4      115.38    SOURCE3    1   0.0000   0.0000
ch-c -ch    65.4      115.38    SOURCE3    1  same as cg-c -cg
cg-c -ha    47.8      113.90    SOURCE2    1   0.0000   0.0000
ch-c -ha    47.8      113.90    SOURCE2    1  same as cg-c -ha
cg-c -o     70.2      122.31    SOURCE3    2   0.0000   0.0000
ch-c -o     70.2      122.31    SOURCE3    2  same as cg-c -o 
cl-c -cl    54.8      111.30    SOURCE2    1   0.0000   0.0000
cl-c -f     59.0      112.00    SOURCE2    1   0.0000   0.0000
cl-c -ha    40.4      109.90    SOURCE2    1   0.0000   0.0000
cl-c -o     59.8      121.51    SOURCE3    6   1.5810   1.6987
cl-c -s     56.7      127.60    SOURCE2    1   0.0000   0.0000
cx-c -cx    85.4       64.60    SOURCE2    1   0.0000   0.0000
cy-c -cy    70.1       90.55    SOURCE2    2   2.4500   2.4500
cy-c -o     64.1      135.74    SOURCE3    4   2.0890   2.0890
cy-c -os    74.8       94.37    SOURCE3    2   0.0000   0.0000
f -c -f     72.2      107.35    SOURCE2    2   0.2500   0.2500
f -c -h     51.5      109.90    SOURCE2    1   0.0000   0.0000
f -c -o     73.2      123.44    SOURCE0    1                  
f -c -s     63.4      124.00    SOURCE2    1   0.0000   0.0000
h -c -o     53.1      127.30    SOURCE2    1   0.0000   0.0000
ha-c -ha    37.9      115.61    SOURCE3    4   0.0329   0.0458
ha-c -i     36.7      110.58    SOURCE3    1   0.0000   0.0000
ha-c -n     52.4      112.37    SOURCE3    4   0.5562   0.6424
ha-c -o     54.3      121.94    SOURCE3   51   1.7337   2.3235
ha-c -oh    54.0      111.82    SOURCE3    4   1.9074   1.9375
ha-c -os    53.2      110.34    SOURCE3    8   1.6046   1.9344
ha-c -s     44.3      119.56    SOURCE3    3   0.7139   0.7586
hc-c -hc    39.3      115.68    SOURCE0    1                  
hc-c -n     51.1      120.00    SOURCE0    1                  
hc-c -nh    52.5      112.70    SOURCE0    1                  
hc-c -o     55.4      120.00    SOURCE0    1                  
hc-c -oh    54.1      113.70    SOURCE0    1                  
hc-c -os    52.9      113.58    SOURCE0    1                  
i -c -i     59.8      116.45    SOURCE3    1   0.0000   0.0000
i -c -o     55.5      122.02    SOURCE3    4   1.0210   1.2961
n -c -n     75.4      111.70    SOURCE3   11   2.6976   3.1820
n -c -nc    73.0      116.84    SOURCE3    2   0.8166   0.8166
n -c -nd    73.0      116.84    SOURCE3    2  same as n -c -nc
n -c -o     75.8      122.03    SOURCE3  221   1.7197   2.3565
n -c -os    74.7      115.25    SOURCE3    1   0.0000   0.0000
n -c -s     65.7      123.88    SOURCE3    5   1.0157   1.2935
n -c -ss    67.7      107.69    SOURCE3    1   0.0000   0.0000
n2-c -n2    71.8      110.31    SOURCE0    1                  
n2-c -na    70.7      118.60    SOURCE0    1                  
n2-c -o     73.0      122.50    SOURCE0    1                  
n3-c -n3    72.4      112.98    SOURCE0    1                  
n3-c -o     74.1      122.26    SOURCE0    1                  
n4-c -n4    64.7      114.64    SOURCE3    1   0.0000   0.0000
n4-c -o     69.6      118.83    SOURCE3    4   3.8516   3.8516
na-c -na    73.2      115.40    SOURCE0    1                  
na-c -o     75.0      122.85    SOURCE0    1                  
nc-c -o     73.9      125.29    SOURCE3    2   0.9029   0.9029
nd-c -o     73.9      125.29    SOURCE3    2  same as nc-c -o 
ne-c -ne    72.4      110.31    SOURCE3    1   0.0000   0.0000
nf-c -nf    72.4      110.31    SOURCE3    1  same as ne-c -ne
ne-c -o     72.8      124.39    SOURCE3    3   0.6099   0.6469
nf-c -o     72.8      124.39    SOURCE3    3  same as ne-c -o 
nh-c -nh    75.2      110.98    SOURCE0    1                  
nh-c -o     74.8      124.62    SOURCE0    1                  
no-c -no    66.5      109.28    SOURCE0    1                  
no-c -o     68.0      125.36    SOURCE0    1                  
o -c -o     79.1      127.33    SOURCE3   14   3.9382   4.4102
o -c -oh    77.4      122.88    SOURCE3   33   1.6641   2.1896
o -c -os    76.2      122.43    SOURCE3   39   2.7251   3.2180
o -c -p2    75.7      123.10    SOURCE0    1                  
o -c -p3    77.1      120.79    SOURCE0    1                  
o -c -pe    75.2      123.02    SOURCE3    3   0.1324   0.1404
o -c -pf    75.2      123.02    SOURCE3    3  same as o -c -pe
o -c -px    76.7      119.10    SOURCE3    1   0.0000   0.0000
o -c -py    77.8      120.52    SOURCE3    6   4.7048   6.3825
o -c -s     68.2      120.44    SOURCE3    2   0.0000   0.0000
o -c -s4    61.2      121.15    SOURCE0    1                  
o -c -s6    61.7      119.45    SOURCE0    1                  
o -c -sh    64.2      121.41    SOURCE3    4   1.2105   1.4052
o -c -ss    64.6      122.29    SOURCE3    7   1.3372   1.9240
o -c -sx    60.7      121.15    SOURCE3    5   3.5627   3.6452
o -c -sy    61.9      119.32    SOURCE3    5   2.2318   2.4495
oh-c -oh    78.9      110.56    SOURCE3    2   0.5498   0.5498
oh-c -s     66.6      123.44    SOURCE3    1   0.0000   0.0000
os-c -os    77.8      107.49    SOURCE3    1   0.0000   0.0000
p2-c -p2    94.4      113.75    SOURCE0    1                  
p3-c -p3    93.5      118.04    SOURCE3    1   0.0000   0.0000
p3-c -py   107.5       90.08    SOURCE3    1   0.0000   0.0000
p5-c -p5    92.0      123.76    SOURCE0    1                  
pe-c -pe    93.9      113.77    SOURCE3    1   0.0000   0.0000
pf-c -pf    93.9      113.77    SOURCE3    1  same as pe-c -pe
py-c -py    92.1      123.80    SOURCE3    1   0.0000   0.0000
s -c -s     65.0      120.40    SOURCE3    2   1.2766   1.2766
s -c -sh    62.5      121.94    SOURCE3    2   2.5846   2.5846
s -c -ss    61.9      125.90    SOURCE3    1   0.0000   0.0000
s4-c -s4    61.3      108.81    SOURCE0    1                  
s6-c -s6    59.4      115.75    SOURCE0    1                  
sh-c -sh    62.5      115.33    SOURCE3    1   0.0000   0.0000
ss-c -ss    63.8      113.00    SOURCE3    1   0.0000   0.0000
sx-c -sx    60.8      108.80    SOURCE3    1   0.0000   0.0000
sy-c -sy    59.5      115.78    SOURCE3    1   0.0000   0.0000
br-c1-c1    54.9      180.00    SOURCE3    1   0.0000   0.0000
c -c1-c1    56.3      180.00    SOURCE0    1                  
c1-c1-c1    64.4      180.00    SOURCE3    1   0.0000   0.0000
c1-c1-c2    60.8      180.00    SOURCE3    2   0.0000   0.0000
c1-c1-c3    56.4      177.99    SOURCE3    4   1.0065   1.1721
c1-c1-ca    56.9      180.00    SOURCE0    1                  
c1-c1-cl    51.4      180.00    SOURCE0    1                  
c1-c1-f     61.0      180.00    SOURCE0    1                  
c1-c1-ha    44.8      178.38    SOURCE3   41   1.6952   2.0683
c1-c1-hc    44.7      180.00    SOURCE0    1                  
c1-c1-i     49.8      180.00    SOURCE3    1   0.0000   0.0000
c1-c1-n     62.1      177.18    SOURCE3    1   0.0000   0.0000
c1-c1-n1    67.2      180.00    SOURCE0    1                  
c1-c1-n2    65.2      180.00    SOURCE0    1                  
c1-c1-n3    59.8      180.00    SOURCE0    1                  
c1-c1-n4    59.1      179.56    SOURCE3    3   0.2919   0.3096
c1-c1-na    61.2      176.75    SOURCE3    8   2.6227   2.9328
c1-c1-nh    61.1      179.27    SOURCE3    3   0.2222   0.2357
c1-c1-no    59.4      180.00    SOURCE3    3   0.0000   0.0000
c1-c1-o     66.8      180.00    SOURCE3    1   0.0000   0.0000
c1-c1-oh    62.7      176.65    SOURCE3    1   0.0000   0.0000
c1-c1-os    62.8      176.42    SOURCE3    2   0.0000   0.0000
c1-c1-p2    65.2      180.00    SOURCE0    1                  
c1-c1-p3    66.4      169.63    SOURCE3    2   0.0000   0.0000
c1-c1-p4    64.5      180.00    SOURCE0    1                  
c1-c1-p5    66.5      176.17    SOURCE3    2   0.0000   0.0000
c1-c1-s     55.7      179.97    SOURCE3    1   0.0000   0.0000
c1-c1-s4    54.1      167.47    SOURCE3    2   0.0000   0.0000
c1-c1-s6    53.7      174.38    SOURCE3    2   0.0000   0.0000
c1-c1-sh    54.1      180.00    SOURCE0    1                  
c1-c1-ss    55.2      173.22    SOURCE3    2   0.0000   0.0000
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c2-c1-s2    56.7      172.98    SOURCE3    1   0.0000   0.0000
c3-c1-n1    58.3      177.57    SOURCE2    3   2.3778   2.5773
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ch-c1-ha    44.0      177.41    SOURCE3   22  same as cg-c1-ha
n1-c1-n1    93.2      102.01    SOURCE0    1                  
n1-c1-n3    63.7      169.70    SOURCE2    1   0.0000   0.0000
n1-c1-os    64.7      178.59    SOURCE3    1   0.0000   0.0000
n1-c1-p3    67.7      171.20    SOURCE2    1   0.0000   0.0000
n1-c1-ss    55.8      178.68    SOURCE3    1   0.0000   0.0000
n2-c1-o     69.1      171.79    SOURCE3    2   0.3594   0.3594
n2-c1-s     57.8      174.05    SOURCE3    2   0.1358   0.1358
ne-c1-o     68.7      172.33    SOURCE3    1   0.0000   0.0000
nf-c1-o     68.7      172.33    SOURCE3    1  same as ne-c1-o 
br-c2-br    68.6      115.06    SOURCE3    1   0.0000   0.0000
br-c2-c2    63.1      122.42    SOURCE3    3   0.0663   0.0703
br-c2-ha    43.2      113.28    SOURCE3    1   0.0000   0.0000
c -c2-c     66.6      118.88    SOURCE0    1                  
c -c2-c2    67.9      120.70    SOURCE0    1                  
c -c2-c3    63.9      119.70    SOURCE0    1                  
c -c2-ha    47.7      121.33    SOURCE3    4   0.2462   0.2462
c -c2-hc    48.0      119.70    SOURCE0    1                  
c1-c2-c1    72.3      116.77    SOURCE0    1                  
c1-c2-c2    70.3      121.62    SOURCE0    1                  
c1-c2-c3    65.1      121.60    SOURCE2    2   1.0000   1.0000
c1-c2-f     68.0      124.90    SOURCE2    1   0.0000   0.0000
c1-c2-ha    50.4      121.37    SOURCE3    8   0.0055   0.0055
c2-c2-c2    69.8      121.81    SOURCE3   10   0.3648   0.3843
c2-c2-c3    64.3      123.42    SOURCE3   41   1.8126   2.6057
c2-c2-ca    66.9      117.00    SOURCE0    1                  
c2-c2-cc    70.2      117.21    SOURCE3    2   0.3418   0.3418
c2-c2-cd    70.2      117.21    SOURCE3    2  same as c2-c2-cc
c2-c2-cl    58.4      122.79    SOURCE3    3   0.2303   0.2442
c2-c2-cx    69.7      105.70    SOURCE2    1   0.0000   0.0000
c2-c2-cy    69.7      103.30    SOURCE2    1   0.0000   0.0000
c2-c2-f     67.8      124.01    SOURCE3    3   1.3603   1.4428
c2-c2-h4    49.3      124.68    SOURCE3   39   3.2023   3.8280
c2-c2-ha    50.0      120.94    SOURCE3  254   0.8639   1.3150
c2-c2-hc    50.3      119.70    SOURCE0    1                  
c2-c2-hx    49.0      126.45    SOURCE3    3   0.0207   0.0219
c2-c2-i     56.3      121.03    SOURCE3    2   0.0000   0.0000
c2-c2-n     68.8      123.45    SOURCE3    7   3.0021   4.5840
c2-c2-n2    71.3      126.01    SOURCE3    1   0.0000   0.0000
c2-c2-n3    70.3      124.55    SOURCE0    1                  
c2-c2-n4    67.2      121.52    SOURCE3    5   1.2100   1.2656
c2-c2-na    69.8      121.38    SOURCE3   26   5.2386   6.9463
c2-c2-nh    69.8      124.99    SOURCE3    7   0.8702   0.9929
c2-c2-no    67.6      121.89    SOURCE3    4   1.1592   1.1594
c2-c2-o     71.0      130.89    SOURCE3    2   0.0201   0.0201
c2-c2-oh    71.6      122.28    SOURCE3    4   0.5600   0.5600
c2-c2-os    71.2      121.43    SOURCE3   26   4.0372   5.2559
c2-c2-p2    84.7      115.10    SOURCE0    1                  
c2-c2-p3    75.2      124.83    SOURCE3    5   2.0793   2.1222
c2-c2-p4    77.2      119.76    SOURCE0    1                  
c2-c2-p5    75.4      125.97    SOURCE0    1                  
c2-c2-s     61.3      129.37    SOURCE3    2   0.0000   0.0000
c2-c2-s4    62.9      119.84    SOURCE0    1                  
c2-c2-s6    62.8      120.01    SOURCE0    1                  
c2-c2-sh    61.0      125.70    SOURCE3    3   1.2624   1.3390
c2-c2-ss    63.9      118.62    SOURCE3   18   3.5098   4.5127
c3-c2-c3    62.7      116.52    SOURCE3   15   2.1251   3.1001
c3-c2-cc    63.2      125.64    SOURCE3    1   0.0000   0.0000
c3-c2-cd    63.2      125.64    SOURCE3    1  same as c3-c2-cc
c3-c2-ce    65.7      117.40    SOURCE2    2   8.2000   8.2000
c3-c2-cf    65.7      117.40    SOURCE2    2  same as c3-c2-ce
c3-c2-h4    43.8      127.53    SOURCE3    1   0.0000   0.0000
c3-c2-ha    45.7      117.30    SOURCE3   33   1.4120   1.7453
c3-c2-hc    45.1      120.00    SOURCE0    1                  
c3-c2-n2    67.1      121.24    SOURCE3   10   3.4840   4.3825
c3-c2-na    65.0      122.54    SOURCE3    1   0.0000   0.0000
c3-c2-ne    67.0      122.15    SOURCE3    4   0.2197   0.2197
c3-c2-nf    67.0      122.15    SOURCE3    4  same as c3-c2-ne
c3-c2-nh    66.7      118.59    SOURCE3    6   1.7963   2.2622
c3-c2-o     69.1      116.88    SOURCE3    2   0.0663   0.0663
c3-c2-oh    67.4      118.81    SOURCE3    3   0.1564   0.1659
c3-c2-p2    79.0      122.74    SOURCE3    2   0.0000   0.0000
c3-c2-s     62.8      115.44    SOURCE3    2   0.0115   0.0115
ca-c2-ca    63.5      117.88    SOURCE0    1                  
ca-c2-hc    45.3      123.30    SOURCE0    1                  
cc-c2-ha    49.1      120.76    SOURCE3   11   0.8455   1.4155
cd-c2-ha    49.1      120.76    SOURCE3   11   0.8455   1.4155
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cf-c2-ha    49.6      121.19    SOURCE3  122  same as ce-c2-ha
cl-c2-cl    55.3      114.77    SOURCE3    1   0.0000   0.0000
cl-c2-ha    40.9      113.20    SOURCE3    1   0.0000   0.0000
cx-c2-ha    44.3      125.40    SOURCE2    1   0.0000   0.0000
f -c2-f     70.7      109.60    SOURCE2    2   0.6000   0.6000
f -c2-ha    51.3      110.00    SOURCE2    1   0.0000   0.0000
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h4-c2-n2    53.3      116.67    SOURCE3    2   2.4512   2.4512
h4-c2-na    50.4      116.25    SOURCE3   15   3.1414   3.7439
h4-c2-os    52.2      113.70    SOURCE3   13   1.8718   2.0464
h4-c2-ss    42.8      118.47    SOURCE3    9   2.2828   2.5335
h5-c2-n2    52.0      123.09    SOURCE3    2   0.0000   0.0000
h5-c2-na    48.3      126.39    SOURCE3    4   0.3299   0.3299
ha-c2-ha    38.0      117.65    SOURCE3  349   1.0413   1.3426
ha-c2-n     50.5      113.40    SOURCE3    4   0.9474   1.2182
ha-c2-n1    51.8      120.76    SOURCE3    8   0.6630   0.6632
ha-c2-n2    52.4      120.54    SOURCE3   92   0.8283   1.4571
ha-c2-n3    52.4      113.54    SOURCE0    1                  
ha-c2-na    51.2      112.42    SOURCE3    8   0.5805   0.6507
ha-c2-ne    52.5      121.18    SOURCE3   68   0.5649   0.6824
ha-c2-nf    52.5      121.18    SOURCE3   68  same as ha-c2-ne
ha-c2-nh    51.3      116.68    SOURCE3   13   2.3477   2.5734
ha-c2-no    49.1      112.14    SOURCE3    2   0.0264   0.0264
ha-c2-o     54.2      117.23    SOURCE3    2   0.0201   0.0201
ha-c2-oh    52.3      116.18    SOURCE3    2   0.0000   0.0000
ha-c2-os    52.4      112.69    SOURCE3   13   2.2236   2.5851
ha-c2-p2    55.7      121.48    SOURCE3  122   0.3598   0.4329
ha-c2-p3    52.0      114.31    SOURCE3    3   0.0000   0.0000
ha-c2-p4    51.6      117.86    SOURCE0    1                  
ha-c2-p5    51.2      120.10    SOURCE3    2   0.0000   0.0000
ha-c2-pe    55.0      121.46    SOURCE3  104   0.5185   0.7821
ha-c2-pf    55.0      121.46    SOURCE3  104  same as ha-c2-pe
ha-c2-s     43.4      115.70    SOURCE3    2   0.0000   0.0000
ha-c2-s2    46.2      118.74    SOURCE3    2   0.0000   0.0000
ha-c2-s4    42.8      115.30    SOURCE3    2   0.0000   0.0000
ha-c2-s6    42.6      116.60    SOURCE3    2   0.0000   0.0000
ha-c2-sh    43.2      111.74    SOURCE3    1   0.0000   0.0000
ha-c2-ss    43.2      116.72    SOURCE3    7   2.0736   2.7543
hc-c2-hc    37.8      118.92    SOURCE0    1                  
hc-c2-n     50.3      114.04    SOURCE0    1                  
hc-c2-n2    52.4      120.40    SOURCE0    1                  
hc-c2-na    49.7      119.10    SOURCE0    1                  
hc-c2-nh    52.0      113.36    SOURCE0    1                  
hc-c2-no    49.1      112.12    SOURCE0    1                  
hc-c2-oh    52.3      116.22    SOURCE0    1                  
hc-c2-os    51.7      116.11    SOURCE0    1                  
hc-c2-p3    51.4      117.19    SOURCE0    1                  
hc-c2-p5    51.3      119.58    SOURCE0    1                  
hc-c2-s4    42.7      116.12    SOURCE0    1                  
hc-c2-s6    42.8      115.45    SOURCE0    1                  
hc-c2-sh    42.4      115.63    SOURCE0    1                  
hc-c2-ss    43.4      115.62    SOURCE0    1                  
hn-c2-n4    11.9      112.74    SOURCE0    1                  
hx-c2-n4    48.4      113.03    SOURCE3    3   0.3651   0.3873
i -c2-i     61.0      117.94    SOURCE3    1   0.0000   0.0000
n -c2-n     71.5      113.23    SOURCE3    1   0.0000   0.0000
n -c2-n2    70.6      125.95    SOURCE3    2   5.0202   5.0202
n -c2-na    74.6      105.42    SOURCE3    1   0.0000   0.0000
n -c2-ss    67.4      109.31    SOURCE3    1   0.0000   0.0000
n2-c2-n2    78.0      113.82    SOURCE3    1   0.0000   0.0000
n2-c2-na    71.7      123.62    SOURCE3    1   0.0000   0.0000
n2-c2-nh    72.6      124.27    SOURCE3   12   1.4852   2.4114
n2-c2-oh    74.4      122.08    SOURCE3    1   0.0000   0.0000
n2-c2-os    74.6      118.96    SOURCE3    2   1.1624   1.1624
n2-c2-ss    62.9      129.77    SOURCE3    1   0.0000   0.0000
n3-c2-n3    73.4      118.47    SOURCE0    1                  
n4-c2-n4    67.7      113.93    SOURCE3    1   0.0000   0.0000
na-c2-na    73.7      109.33    SOURCE3    3   2.8004   3.0187
ne-c2-nh    73.3      122.72    SOURCE3    2   0.0000   0.0000
nf-c2-nh    73.3      122.72    SOURCE3    2  same as ne-c2-nh
nh-c2-nh    72.9      117.50    SOURCE3   18   4.1761   4.7058
no-c2-no    68.6      113.90    SOURCE3    1   0.0000   0.0000
o -c2-o     77.9      121.69    SOURCE0    1                  
o -c2-s     64.0      127.68    SOURCE3    2   0.0547   0.0547
oh-c2-oh    76.0      114.33    SOURCE3    1   0.0000   0.0000
os-c2-os    74.2      115.80    SOURCE3    1   0.0000   0.0000
p2-c2-p2   100.6      129.80    SOURCE0    1                  
p3-c2-p3    97.1      115.54    SOURCE3    1   0.0000   0.0000
p5-c2-p5    95.3      121.85    SOURCE0    1                  
s -c2-s     62.5      121.67    SOURCE0    1                  
s4-c2-s4    61.9      120.32    SOURCE0    1                  
s4-c2-s6    62.0      119.95    SOURCE0    1                  
s6-c2-s6    62.0      119.97    SOURCE0    1                  
sh-c2-sh    64.1      110.48    SOURCE3    1   0.0000   0.0000
sh-c2-ss    62.7      117.82    SOURCE0    1                  
ss-c2-ss    62.8      120.24    SOURCE3    1   0.0000   0.0000
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br-c3-c1    62.8      111.80    SOURCE2    3   0.2000   0.2160
br-c3-c3    63.0      109.25    SOURCE3   10   0.5567   0.5685
br-c3-h1    43.1      103.04    SOURCE3    5   0.2592   0.3092
br-c3-hc    42.4      106.50    SOURCE0    1                  
c -c3-c     63.7      112.95    SOURCE3    3   2.9833   3.2539
c -c3-c2    64.6      109.73    SOURCE3    3   5.3858   5.7300
c -c3-c3    63.8      110.53    SOURCE3   62   1.7223   1.9636
c -c3-ca    64.1      111.23    SOURCE3    2   0.0000   0.0000
c -c3-h1    47.6      107.66    SOURCE3   66   1.2143   1.4015
c -c3-hc    47.2      109.68    SOURCE3  614   0.4058   0.6426
c -c3-hx    47.4      108.64    SOURCE3    1   0.0000   0.0000
c -c3-n     66.7      111.56    SOURCE3   28   0.7771   1.7981
c -c3-n3    65.8      113.91    SOURCE3    2   0.0000   0.0000
c -c3-n4    65.8      111.54    SOURCE3    1   0.0000   0.0000
c -c3-na    68.6      105.72    SOURCE3    2   2.6464   2.6464
c -c3-oh    68.4      109.46    SOURCE3    2   1.1805   1.1805
c -c3-os    68.0      109.82    SOURCE3   10   1.4728   2.0612
c -c3-ss    61.7      111.58    SOURCE3    5   1.4553   1.9506
c1-c3-c1    66.5      109.00    SOURCE2    1   0.0000   0.0000
c1-c3-c3    64.2      111.59    SOURCE0    1                  
c1-c3-cl    58.5      110.63    SOURCE2    3   1.1556   1.2257
c1-c3-h1    49.1      105.97    SOURCE3    2   0.4303   0.4303
c1-c3-hc    48.3      109.75    SOURCE3   12   0.7064   0.8436
c1-c3-os    68.1      112.83    SOURCE3    2   0.4762   0.4762
c2-c3-c2    64.6      109.71    SOURCE0    1                  
c2-c3-c3    63.7      110.96    SOURCE3   12   2.5022   3.2903
c2-c3-f     66.4      111.30    SOURCE2    2   0.4000   0.4000
c2-c3-h1    47.0      110.46    SOURCE3   17   1.0324   1.1525
c2-c3-hc    47.0      110.49    SOURCE3  159   0.5121   0.7479
c2-c3-n3    66.5      111.47    SOURCE3    3   2.1065   2.2409
c2-c3-oh    68.3      109.72    SOURCE3    2   1.8365   1.8365
c2-c3-os    68.3      108.88    SOURCE3    2   1.3604   1.3604
c2-c3-ss    63.6      104.97    SOURCE3    2   2.2248   2.2248
c3-c3-c3    63.2      110.63    SOURCE3  507   1.7605   2.7845
c3-c3-ca    62.5      114.61    SOURCE3    8   2.6906   2.7907
c3-c3-cc    64.7      108.10    SOURCE3    5   4.5525   4.8691
c3-c3-cd    64.7      108.10    SOURCE3    5  same as c3-c3-cc
c3-c3-cl    57.8      110.33    SOURCE3   20   0.9282   1.1495
c3-c3-cx    65.6      104.10    SOURCE3    2   0.0000   0.0000
c3-c3-cy    63.6      109.62    SOURCE3    5   1.6598   2.0747
c3-c3-f     66.2      109.41    SOURCE3   18   0.9661   1.1878
c3-c3-h1    46.4      110.07    SOURCE3  457   0.9255   1.1542
c3-c3-h2    46.0      111.59    SOURCE3    8   0.7200   1.1217
c3-c3-hc    46.4      110.05    SOURCE3 2092   0.5379   0.6991
c3-c3-hx    46.0      111.74    SOURCE3   15   1.0925   1.2365
c3-c3-i     58.5      110.96    SOURCE3    2   0.0000   0.0000
c3-c3-n     65.9      112.13    SOURCE3   31   1.0775   2.0700
c3-c3-n2    66.4      109.16    SOURCE3    8   1.3147   1.4079
c3-c3-n3    66.2      110.38    SOURCE3   69   2.0699   2.9054
c3-c3-n4    66.0      108.93    SOURCE3   11   2.7418   3.0139
c3-c3-na    65.8      112.59    SOURCE3    4   2.2797   2.6730
c3-c3-nh    66.6      109.78    SOURCE3    2   0.0333   0.0333
c3-c3-oh    67.7      109.43    SOURCE3   48   0.9661   1.5023
c3-c3-os    67.8      108.42    SOURCE3  122   1.0750   1.6759
c3-c3-p5    77.0      114.24    SOURCE3    4   2.0849   2.5420
c3-c3-s6    62.4      111.90    SOURCE3    2   1.7244   1.7244
c3-c3-sh    61.5      111.09    SOURCE3    4   2.8882   2.8907
c3-c3-ss    61.1      112.69    SOURCE3   24   2.0616   2.1842
ca-c3-ca    63.6      112.47    SOURCE3    3   0.4951   0.5285
ca-c3-cc    65.2      108.08    SOURCE3    8   3.1217   4.1083
ca-c3-cd    65.2      108.08    SOURCE3    8  same as ca-c3-cc
ca-c3-h1    46.8      110.95    SOURCE3   12   0.8880   1.1170
ca-c3-hc    47.0      110.15    SOURCE3   47   1.1349   1.2602
ca-c3-n2    66.0      112.10    SOURCE3    1   0.0000   0.0000
ca-c3-nc    68.2      106.51    SOURCE3    1   0.0000   0.0000
ca-c3-nd    68.2      106.51    SOURCE3    1  same as ca-c3-nc
ca-c3-oh    67.2      112.97    SOURCE3    1   0.0000   0.0000
ca-c3-os    67.7      110.51    SOURCE3    4   3.2176   3.2176
cc-c3-cc    65.5      107.99    SOURCE3   10   5.0855   5.1937
cd-c3-cd    65.5      107.99    SOURCE3   10   5.0855   5.1937
cc-c3-cd    67.3      102.35    SOURCE3    1   0.0000   0.0000
cc-c3-h1    47.0      111.62    SOURCE3   20   0.7861   1.0215
cd-c3-h1    47.0      111.62    SOURCE3   20   0.7861   1.0215
cc-c3-hc    47.2      110.86    SOURCE3   85   0.8792   1.0276
cd-c3-hc    47.2      110.86    SOURCE3   85   0.8792   1.0276
cc-c3-nc    68.4      107.04    SOURCE3    2   0.0000   0.0000
cd-c3-nd    68.4      107.04    SOURCE3    2  same as cc-c3-nc
cc-c3-os    67.8      111.28    SOURCE3    7   2.5177   2.9265
cd-c3-os    67.8      111.28    SOURCE3    7  same as cc-c3-os
cd-c3-sh    61.1      114.02    SOURCE3    1   0.0000   0.0000
cc-c3-sh    61.1      114.02    SOURCE3    1  same as cd-c3-sh
ce-c3-hc    47.0      110.98    SOURCE3   27   0.1170   0.1559
cf-c3-hc    47.0      110.98    SOURCE3   27  same as ce-c3-hc
cl-c3-cl    54.2      111.03    SOURCE2    6   0.9889   1.1324
cl-c3-f     59.0      109.60    SOURCE2    3   0.3333   0.3742
cl-c3-h1    40.7      105.93    SOURCE3   19   0.9624   1.1883
cl-c3-hc    40.3      107.65    SOURCE2    2   2.2500   2.2500
cx-c3-hc    46.7      111.35    SOURCE3    4   0.0000   0.0000
cy-c3-hc    46.5      110.17    SOURCE3   16   0.5607   0.5693
f -c3-f     71.3      107.16    SOURCE2   10   0.9600   1.1324
f -c3-h1    51.6      107.85    SOURCE3   14   0.8579   0.9537
f -c3-h2    51.4      108.41    SOURCE3    6   0.4791   0.5081
f -c3-hc    51.3      108.92    SOURCE2    5   2.4272   3.0534
f -c3-n2    69.2      110.40    SOURCE2    3   2.3333   2.6470
h1-c3-h1    39.2      109.55    SOURCE3 1888   0.8483   1.1205
h1-c3-n     49.8      109.32    SOURCE3   91   0.8246   1.0325
h1-c3-n2    49.3      109.61    SOURCE3   63   0.7888   1.0452
h1-c3-n3    49.4      109.92    SOURCE3  313   0.8219   1.1810
h1-c3-na    49.9      109.45    SOURCE3   53   0.7716   0.9555
h1-c3-nc    50.1      108.57    SOURCE3    6   0.0720   0.0764
h1-c3-nd    50.1      108.57    SOURCE3    6  same as h1-c3-nc
h1-c3-nh    49.7      109.96    SOURCE3   70   0.4865   0.7000
h1-c3-no    48.1      107.56    SOURCE3    3   0.0000   0.0000
h1-c3-o     52.0      117.19    SOURCE3    6   0.0003   0.0003
h1-c3-oh    51.0      109.88    SOURCE3   63   1.1555   1.3172
h1-c3-os    50.8      108.82    SOURCE3  541   0.5769   0.8042
h1-c3-s     41.2      112.60    SOURCE3    6   0.0026   0.0026
h1-c3-s4    42.9      108.66    SOURCE3  201   0.2964   0.3834
h1-c3-s6    43.9      108.11    SOURCE3  160   0.3521   0.5518
h1-c3-sh    42.4      109.21    SOURCE3   22   1.0660   1.2028
h1-c3-ss    42.4      109.34    SOURCE3  356   0.4558   0.6573
h1-c3-sx    42.8      108.69    SOURCE3   90   0.2163   0.2749
h1-c3-sy    43.7      108.09    SOURCE3   93   0.2266   0.2556
h2-c3-h2    39.0      109.19    SOURCE3   29   1.8754   3.1352
h2-c3-i     38.7      104.99    SOURCE3    2   0.0000   0.0000
h2-c3-n     50.0      108.31    SOURCE3    4   0.0000   0.0000
h2-c3-n2    49.1      110.22    SOURCE3    6   0.2011   0.2133
h2-c3-n3    49.3      109.91    SOURCE3    4   0.0000   0.0000
h2-c3-na    50.3      107.66    SOURCE3    6   1.2854   1.4096
h2-c3-nc    49.8      109.47    SOURCE3   10   0.2445   0.3133
h2-c3-nd    49.8      109.47    SOURCE3   10  same as h2-c3-nc
h2-c3-nh    49.5      110.80    SOURCE3    4   0.0000   0.0000
h2-c3-no    47.8      108.69    SOURCE3    4   0.0000   0.0000
h2-c3-o     53.8      108.97    SOURCE3    4   0.0000   0.0000
h2-c3-oh    51.3      108.30    SOURCE3    6   0.5117   0.5715
h2-c3-os    50.8      108.58    SOURCE3   44   0.9621   1.2773
h2-c3-s     42.3      106.75    SOURCE3    4   0.0000   0.0000
h2-c3-s4    42.9      108.58    SOURCE3    8   0.2408   0.2408
h2-c3-s6    43.8      108.42    SOURCE3    4   0.0000   0.0000
h2-c3-sh    42.7      107.87    SOURCE3    6   0.4125   0.4376
h2-c3-ss    42.3      109.75    SOURCE3   10   0.2525   0.3442
h3-c3-n3    50.1      106.77    SOURCE3    1   0.0000   0.0000
h3-c3-nc    49.9      109.37    SOURCE3    1   0.0000   0.0000
h3-c3-nd    49.9      109.37    SOURCE3    1  same as h3-c3-nc
h3-c3-nh    50.0      108.93    SOURCE3    1   0.0000   0.0000
hc-c3-hc    39.4      108.35    SOURCE3 2380   0.7199   0.9006
hc-c3-i     38.6      104.99    SOURCE0    1                  
hc-c3-n     49.8      109.50    SOURCE0    1                  
hc-c3-n2    49.3      109.50    SOURCE0    1                  
hc-c3-n3    49.4      109.80    SOURCE2    5   1.5200   2.0070
hc-c3-n4    49.0      107.90    SOURCE0    1                  
hc-c3-na    49.9      109.50    SOURCE0    1                  
hc-c3-nh    49.4      111.54    SOURCE0    1                  
hc-c3-no    48.2      107.20    SOURCE2    1   0.0000   0.0000
hc-c3-oh    51.1      109.50    SOURCE0    1                  
hc-c3-os    50.9      108.70    SOURCE2   13   2.0769   2.3739
hc-c3-p2    52.4      110.18    SOURCE3   25   0.3432   0.4057
hc-c3-p3    52.7      110.14    SOURCE3  325   0.4003   0.5126
hc-c3-p4    53.2      109.59    SOURCE3   87   0.2573   0.3196
hc-c3-p5    53.8      109.64    SOURCE3   69   0.5787   0.8112
hc-c3-px    53.5      109.74    SOURCE3   84   0.2586   0.3474
hc-c3-py    53.9      109.54    SOURCE3   39   0.1670   0.1999
hc-c3-s4    43.1      107.50    SOURCE2    1   0.0000   0.0000
hc-c3-s6    43.8      108.20    SOURCE0    1                  
hc-c3-sh    42.7      107.87    SOURCE2    3   1.9778   2.0981
hc-c3-ss    42.5      108.76    SOURCE2    3   1.4244   1.6891
hx-c3-hx    39.0      110.74    SOURCE3  137   0.3838   0.5531
hx-c3-n4    49.0      107.91    SOURCE3  148   0.4013   0.5899
i -c3-i     62.0      113.12    SOURCE3    1   0.0000   0.0000
n -c3-n     68.8      113.81    SOURCE3    1   0.0000   0.0000
n2-c3-n2    69.9      107.70    SOURCE3    1   0.0000   0.0000
n2-c3-os    71.1      108.03    SOURCE3    1   0.0000   0.0000
n3-c3-n3    69.3      110.48    SOURCE3    1   0.0000   0.0000
n3-c3-nc    68.8      113.29    SOURCE3    1   0.0000   0.0000
n3-c3-nd    68.8      113.29    SOURCE3    1  same as n3-c3-nc
n3-c3-nh    71.1      105.80    SOURCE3    1   0.0000   0.0000
n4-c3-n4    67.1      113.32    SOURCE3    1   0.0000   0.0000
na-c3-na    69.1      113.49    SOURCE3    1   0.0000   0.0000
na-c3-os    71.2      109.19    SOURCE3    2   0.6009   0.6009
nc-c3-nc    70.0      110.61    SOURCE3    1   0.0000   0.0000
nd-c3-nd    70.0      110.61    SOURCE3    1  same as nc-c3-nc
nc-c3-nh    69.3      112.43    SOURCE3    1   0.0000   0.0000
nd-c3-nh    69.3      112.43    SOURCE3    1  same as nc-c3-nh
nc-c3-os    69.3      115.41    SOURCE3    3   0.8415   1.0288
nd-c3-os    69.3      115.41    SOURCE3    3  same as nc-c3-os
nh-c3-nh    71.4      105.87    SOURCE3    1   0.0000   0.0000
no-c3-no    67.0      108.76    SOURCE3    1   0.0000   0.0000
o -c3-o     73.4      122.30    SOURCE3    1   0.0000   0.0000
oh-c3-oh    72.1      111.08    SOURCE3    1   0.0000   0.0000
oh-c3-os    71.1      113.27    SOURCE3    1   0.0000   0.0000
oh-c3-sh    63.3      115.46    SOURCE3    1   0.0000   0.0000
os-c3-os    71.7      110.24    SOURCE3   17   1.6690   2.1340
os-c3-ss    65.0      109.20    SOURCE3    1   0.0000   0.0000
p2-c3-p2    98.2      110.48    SOURCE3    1   0.0000   0.0000
p3-c3-p3    98.9      110.16    SOURCE3    1   0.0000   0.0000
p5-c3-p5    97.9      116.24    SOURCE3    1   0.0000   0.0000
s -c3-s     58.3      123.35    SOURCE3    1   0.0000   0.0000
s4-c3-s4    62.4      112.29    SOURCE3    2   1.2724   1.2724
s4-c3-s6    62.6      113.52    SOURCE0    1                  
s6-c3-s6    63.7      111.75    SOURCE3    1   0.0000   0.0000
sh-c3-sh    60.8      116.26    SOURCE3    1   0.0000   0.0000
sh-c3-ss    62.3      110.73    SOURCE0    1                  
ss-c3-ss    62.8      109.02    SOURCE3    2   0.2226   0.2226
br-ca-br    67.3      117.60    SOURCE0    1                  
br-ca-ca    63.5      118.13    SOURCE3    8   0.5232   0.6041
c -ca-c     62.7      120.00    SOURCE0    1                  
c -ca-c3    62.6      118.06    SOURCE0    1                  
c -ca-ca    64.6      120.14    SOURCE3   40   0.3838   0.4788
c -ca-ha    46.5      115.90    SOURCE0    1                  
c -ca-hc    11.2      120.00    SOURCE0    1                  
c -ca-nc    64.4      130.80    SOURCE0    1                  
c -ca-nd    64.4      130.80    SOURCE0    1  same as c -ca-nc
c1-ca-c1    64.7      120.00    SOURCE0    1                  
c1-ca-ca    65.9      120.00    SOURCE0    1                  
c2-ca-c2    62.9      120.00    SOURCE0    1                  
c2-ca-ca    64.7      120.60    SOURCE0    1                  
c3-ca-c2    62.2      120.00    SOURCE0    1                  
c3-ca-c3    62.4      116.80    SOURCE0    1                  
c3-ca-ca    63.8      120.63    SOURCE3   60   0.5436   0.7175
c3-ca-cp    63.7      120.63    SOURCE3   60   0.5436   0.7175
c3-ca-cq    63.7      120.63    SOURCE3   60   0.5436   0.7175
ca-ca-ca    67.2      119.97    SOURCE3 1969   0.1024   0.3480
ca-ca-cc    66.0      120.10    SOURCE3  103   0.2645   0.3451
ca-ca-cd    66.0      120.10    SOURCE3  103   0.2645   0.3451
ca-ca-ce    64.9      120.66    SOURCE3   14   0.1371   0.1564
ca-ca-cf    64.9      120.66    SOURCE3   14  same as ca-ca-ce
ca-ca-cg    65.9      120.05    SOURCE3    6   0.2260   0.2397
ca-ca-ch    65.9      120.05    SOURCE3    6  same as ca-ca-cg
ca-ca-cl    58.4      119.90    SOURCE2    2   0.0000   0.0000
ca-ca-cp    67.2      119.07    SOURCE3   14   2.0133   2.3077
ca-ca-cq    67.2      119.07    SOURCE3   14   2.0133   2.3077
ca-ca-cx    64.8      119.68    SOURCE3    2   0.0000   0.0000
ca-ca-f     67.6      118.74    SOURCE3    2   0.0000   0.0000
ca-ca-h4    48.2      121.09    SOURCE3   57   1.0923   1.4696
ca-ca-ha    48.5      120.01    SOURCE3 2980   0.1509   0.2511
ca-ca-i     58.6      118.47    SOURCE3   10   0.4657   0.6181
ca-ca-n     68.0      119.89    SOURCE3   18   0.1731   0.2095
ca-ca-n2    66.8      119.57    SOURCE0    1                  
ca-ca-n3    18.5      121.19    SOURCE0    1                  
ca-ca-n4    67.3      118.41    SOURCE3    6   0.1594   0.1691
ca-ca-na    70.2      118.34    SOURCE3   54   2.1861   3.6168
ca-ca-nb    69.2      122.63    SOURCE3   83   0.9345   1.1249
ca-ca-nc    70.1      119.72    SOURCE3   22   2.1776   3.3994
ca-ca-nd    70.1      119.72    SOURCE3   22   2.1776   3.3994
ca-ca-ne    67.7      119.88    SOURCE3   24   0.2867   0.3637
ca-ca-nf    67.7      119.88    SOURCE3   24   0.2867   0.3637
ca-ca-nh    69.3      120.13    SOURCE3  193   0.4375   0.6341
ca-ca-no    66.9      119.54    SOURCE3   10   1.0504   1.3187
ca-ca-o     70.9      123.43    SOURCE3    4   0.0000   0.0000
ca-ca-oh    69.8      119.94    SOURCE3   14   0.1421   0.1627
ca-ca-os    69.8      119.20    SOURCE3   52   0.4006   0.5240
ca-ca-p2    77.9      114.36    SOURCE0    1                  
ca-ca-p3    76.3      120.73    SOURCE3    6   0.1200   0.1273
ca-ca-p4    77.1      120.30    SOURCE0    1                  
ca-ca-p5    77.6      119.98    SOURCE0    1                  
ca-ca-pe    76.3      120.45    SOURCE3   20   0.2577   0.2719
ca-ca-pf    76.3      120.45    SOURCE3   20   0.2577   0.2719
ca-ca-px    76.4      120.53    SOURCE3   10   0.4207   0.4509
ca-ca-py    77.4      119.98    SOURCE3    6   0.0632   0.0670
ca-ca-s     62.2      122.55    SOURCE3    4   0.0000   0.0000
ca-ca-s4    61.7      119.15    SOURCE0    1                  
ca-ca-s6    62.5      119.11    SOURCE0    1                  
ca-ca-sh    61.5      120.13    SOURCE3    4   0.0431   0.0431
ca-ca-ss    62.0      119.93    SOURCE3   16   0.3295   0.3901
ca-ca-sx    61.2      119.18    SOURCE3    6   0.0409   0.0434
ca-ca-sy    61.6      119.89    SOURCE3   24   1.1928   1.8813
cd-ca-nb    66.9      126.21    SOURCE3    1   0.0000   0.0000
cc-ca-nb    66.9      126.21    SOURCE3    1  same as cd-ca-nb
cl-ca-cl    54.2      118.72    SOURCE0    1                  
cp-ca-ha    48.0      121.08    SOURCE3   12   1.5789   1.7484
cq-ca-ha    48.0      121.08    SOURCE3   12   1.5789   1.7484
cp-ca-sy    63.9      111.18    SOURCE3    2   0.0000   0.0000
cq-ca-sy    63.9      111.18    SOURCE3    2   0.0000   0.0000
f -ca-f     68.1      117.50    SOURCE0    1                  
h4-ca-n     49.5      116.02    SOURCE0    1                  
h4-ca-na    51.9      114.65    SOURCE3    5   1.5115   1.5484
h4-ca-nb    51.8      115.94    SOURCE3   52   0.5536   0.7370
h4-ca-nc    51.5      118.36    SOURCE0    1                  
h4-ca-nd    51.5      118.36    SOURCE0    1  same as h4-ca-nc
h4-ca-os    52.3      111.15    SOURCE0    1                  
h4-ca-ss    42.4      116.19    SOURCE0    1                  
h5-ca-nb    51.8      116.35    SOURCE3   30   0.4960   0.5545
h5-ca-nc    50.7      122.11    SOURCE0    1                  
h5-ca-nd    50.7      122.11    SOURCE0    1  same as h5-ca-nc
ha-ca-n2    48.1      116.00    SOURCE2    1   0.0000   0.0000
ha-ca-p2    50.1      122.56    SOURCE0    1                  
i -ca-i     62.3      119.28    SOURCE0    1                  
n -ca-nc    69.7      123.86    SOURCE0    1                  
n -ca-nd    69.7      123.86    SOURCE0    1  same as n -ca-nc
n -ca-nh    71.3      116.16    SOURCE0    1                  
n2-ca-n2    66.5      120.00    SOURCE0    1                  
n2-ca-na    69.2      119.60    SOURCE0    1                  
n4-ca-n4    67.7      116.82    SOURCE0    1                  
na-ca-na    74.5      113.32    SOURCE0    1                  
na-ca-nb    70.2      128.56    SOURCE3    3   0.3052   0.3533
nb-ca-nb    71.2      125.84    SOURCE3   17   2.5680   4.1190
nb-ca-nd    71.1      126.50    SOURCE3    2   0.0000   0.0000
nb-ca-nc    71.1      126.50    SOURCE3    2  same as nb-ca-nd
nb-ca-nh    72.6      118.96    SOURCE3    3   0.0580   0.0706
nc-ca-nc    70.7      128.74    SOURCE0    1                  
nd-ca-nd    70.7      128.74    SOURCE0    1  same as nc-ca-nc
nc-ca-nh    72.8      118.86    SOURCE0    1                  
nd-ca-nh    72.8      118.86    SOURCE0    1  same as nc-ca-nh
nh-ca-nh    71.4      120.98    SOURCE0    1                  
no-ca-no    67.4      117.14    SOURCE0    1                  
o -ca-o     75.5      126.82    SOURCE0    1                  
oh-ca-oh    72.6      120.00    SOURCE0    1                  
os-ca-os    74.0      113.73    SOURCE0    1                  
p2-ca-p2    94.5      121.20    SOURCE0    1                  
p3-ca-p3    95.2      121.46    SOURCE0    1                  
p5-ca-p5    97.3      120.00    SOURCE0    1                  
s -ca-s     61.4      125.14    SOURCE0    1                  
s4-ca-s4    65.0      105.81    SOURCE0    1                  
s6-ca-s6    66.0      105.81    SOURCE0    1                  
sh-ca-sh    61.0      120.24    SOURCE0    1                  
ss-ca-ss    62.9      115.15    SOURCE0    1                  
c -cc-c2    65.4      121.76    SOURCE3    1   0.0000   0.0000
c -cd-c2    65.4      121.76    SOURCE3    1  same as c -cc-c2
c -cc-c3    64.9      112.75    SOURCE3    4   0.2063   0.2063
c -cd-c3    64.9      112.75    SOURCE3    4   0.2063   0.2063
c -cc-ca    63.6      122.95    SOURCE3    1   0.0000   0.0000
c -cd-ca    63.6      122.95    SOURCE3    1  same as c -cc-ca
c -cc-cc    63.7      122.69    SOURCE3    2   0.0000   0.0000
c -cd-cd    63.7      122.69    SOURCE3    2   0.0000   0.0000
c -cc-cd    65.7      119.92    SOURCE3   61   2.5574   3.8679
c -cd-cc    65.7      119.92    SOURCE3   61   2.5574   3.8679
c -cc-cl    57.8      121.79    SOURCE3    1   0.0000   0.0000
c -cd-cl    57.8      121.79    SOURCE3    1  same as c -cc-cl
c -cc-ha    47.0      117.02    SOURCE3   56   1.2989   1.9713
c -cd-ha    47.0      117.02    SOURCE3   56   1.2989   1.9713
c -cc-n2    68.4      120.89    SOURCE3    1   0.0000   0.0000
c -cd-n2    68.4      120.89    SOURCE3    1  same as c -cc-n2
c -cc-nd    70.1      112.91    SOURCE3    1   0.0000   0.0000
c -cd-nc    70.1      112.91    SOURCE3    1  same as c -cc-nd
c -cc-oh    68.5      118.74    SOURCE3    3   5.1845   5.1845
c -cd-oh    68.5      118.74    SOURCE3    3   5.1845   5.1845
c2-cc-c3    63.3      126.11    SOURCE3    2   0.0000   0.0000
c2-cd-c3    63.3      126.11    SOURCE3    2   0.0000   0.0000
c2-cc-ca    64.4      128.22    SOURCE3    1   0.0000   0.0000
c2-cd-ca    64.4      128.22    SOURCE3    1  same as c2-cc-ca
c2-cc-cc    65.3      125.41    SOURCE3    3   2.0867   2.0867
c2-cd-cd    65.3      125.41    SOURCE3    3   2.0867   2.0867
c2-cc-cd    69.1      117.02    SOURCE3    2   0.0703   0.0703
c2-cd-cc    69.1      117.02    SOURCE3    2  same as c2-cc-cd
c2-cc-ha    48.7      122.72    SOURCE3    2   0.0092   0.0092
c2-cd-ha    48.7      122.72    SOURCE3    2  same as c2-cc-ha
c2-cc-n     67.7      126.90    SOURCE3    1   0.0000   0.0000
c2-cd-n     67.7      126.90    SOURCE3    1  same as c2-cc-n 
c2-cc-os    70.5      119.31    SOURCE3    2   2.2167   2.2167
c2-cd-os    70.5      119.31    SOURCE3    2  same as c2-cc-os
c3-cc-ca    64.1      117.81    SOURCE3    8   9.2044   9.2060
c3-cd-ca    64.1      117.81    SOURCE3    8  same as c3-cc-ca
c3-cc-cc    64.7      115.97    SOURCE3    4   2.7731   3.0507
c3-cd-cd    64.7      115.97    SOURCE3    4   2.7731   3.0507
c3-cc-cd    64.8      119.45    SOURCE3   35   7.1944   8.2040
c3-cd-cc    64.8      119.45    SOURCE3   35   7.1944   8.2040
c3-cc-cf    65.4      117.84    SOURCE3    1   0.0000   0.0000
c3-cd-ce    65.4      117.84    SOURCE3    1  same as c3-cc-cf
c3-cc-ha    45.1      121.52    SOURCE3   32   2.8716   3.2091
c3-cd-ha    45.1      121.52    SOURCE3   32   2.8716   3.2091
c3-cc-n2    64.5      131.55    SOURCE3    1   0.0000   0.0000
c3-cd-n2    64.5      131.55    SOURCE3    1  same as c3-cc-n2
c3-cc-na    65.5      122.80    SOURCE3    4   0.4055   0.4308
c3-cd-na    65.5      122.80    SOURCE3    4   0.4055   0.4308
c3-cc-nc    65.8      121.44    SOURCE3    2   0.1912   0.1912
c3-cd-nd    65.8      121.44    SOURCE3    2  same as c3-cc-nc
c3-cc-nd    66.4      121.96    SOURCE3    6   4.6612   4.8451
c3-cd-nc    66.4      121.96    SOURCE3    6   4.6612   4.8451
ca-cc-cc    67.7      111.04    SOURCE3    9   5.2494   7.9455
ca-cd-cd    67.7      111.04    SOURCE3    9   5.2494   7.9455
ca-cc-cd    68.2      113.51    SOURCE3   26   6.3054   7.4229
ca-cd-cc    68.2      113.51    SOURCE3   26   6.3054   7.4229
ca-cc-h4    45.6      128.66    SOURCE3   10   2.0866   3.1167
ca-cd-h4    45.6      128.66    SOURCE3   10   2.0866   3.1167
ca-cc-ha    46.4      124.04    SOURCE3   34   2.5190   3.6691
ca-cd-ha    46.4      124.04    SOURCE3   34   2.5190   3.6691
ca-cc-n     72.5      104.87    SOURCE3    1   0.0000   0.0000
ca-cd-n     72.5      104.87    SOURCE3    1  same as ca-cc-n 
ca-cc-nd    70.2      115.05    SOURCE3    6   3.7100   4.3938
ca-cc-nc    70.2      115.05    SOURCE3    6   3.7100   4.3938 added by eajfpeters
ca-cd-nc    70.2      115.05    SOURCE3    6   3.7100   4.3938
ca-cd-nc    70.2      115.05    SOURCE3    6   3.7100   4.3938 added by eajfpeters
ca-cc-os    69.5      116.24    SOURCE3    4   3.6507   5.0903
ca-cd-os    69.5      116.24    SOURCE3    4  same as ca-cc-os
ca-cc-ss    64.9      111.09    SOURCE3    4   0.0000   0.0000
ca-cd-ss    64.9      111.09    SOURCE3    4  same as ca-cc-ss
cc-cc-cc    67.9      110.70    SOURCE3   54   2.3111   3.4091
cd-cd-cd    67.9      110.70    SOURCE3   54   2.3111   3.4091
cc-cc-cd    68.2      114.19    SOURCE3  517   5.4334   6.5960
cc-cd-cd    68.2      114.19    SOURCE3  517   5.4334   6.5960
cc-cc-cf    65.6      123.92    SOURCE3    1   0.0000   0.0000
cd-cd-ce    65.6      123.92    SOURCE3    1  same as cc-cc-cf
cc-cc-h4    45.6      129.47    SOURCE3  171   1.7718   2.2734
cd-cd-h4    45.6      129.47    SOURCE3  171   1.7718   2.2734
cc-cc-ha    46.6      123.74    SOURCE3  656   2.7165   3.3195
cd-cd-ha    46.6      123.74    SOURCE3  656   2.7165   3.3195
cc-cc-n     67.9      119.89    SOURCE3   36   0.1731   0.2095
cd-cd-n     67.9      119.89    SOURCE3   36   0.1731   0.2095
cc-cc-n2    69.3      121.15    SOURCE3    6   0.4642   0.4642
cd-cd-n2    69.3      121.15    SOURCE3    6   0.4642   0.4642
cc-cc-na    72.2      106.80    SOURCE3   33   0.4847   0.6297
cd-cd-na    72.2      106.80    SOURCE3   33  same as cc-cc-na
cc-cc-nc    70.0      113.42    SOURCE3    4   1.1985   1.3957
cd-cd-nd    70.0      113.42    SOURCE3    4  same as cc-cc-nc
cc-cc-nd    71.1      112.56    SOURCE3  141   3.3765   4.2871
cd-cd-nc    71.1      112.56    SOURCE3  141   3.3765   4.2871
cc-cc-os    68.4      120.43    SOURCE3    4   7.5873   8.6974
cd-cd-os    68.4      120.43    SOURCE3    4  same as cc-cc-os
cc-cc-ss    63.8      115.02    SOURCE3    2   0.0000   0.0000
cd-cd-ss    63.8      115.02    SOURCE3    2   0.0000   0.0000
cd-cc-cd    69.3      115.51    SOURCE3    2   0.0000   0.0000
cc-cd-cc    69.3      115.51    SOURCE3    2   0.0000   0.0000
cd-cc-h4    47.2      129.11    SOURCE3  418   2.0265   3.1355
cc-cd-h4    47.2      129.11    SOURCE3  418   2.0265   3.1355
cd-cc-ha    48.4      122.89    SOURCE3  584   2.3225   2.9334
cc-cd-ha    48.4      122.89    SOURCE3  584   2.3225   2.9334
cd-cc-n     70.7      115.52    SOURCE3   52   1.0811   1.3322
cc-cd-n     70.7      115.52    SOURCE3   52   1.0811   1.3322
cd-cc-na    72.9      109.42    SOURCE3  265   1.3410   2.6051
cc-cd-na    72.9      109.42    SOURCE3  265   1.3410   2.6051
cd-cc-nc    71.0      114.98    SOURCE3   23   4.6219   5.3935
cc-cd-nd    71.0      114.98    SOURCE3   23   4.6219   5.3935
cd-cc-nh    68.4      125.04    SOURCE3    1   0.0000   0.0000
cc-cd-nh    68.4      125.04    SOURCE3    1  same as cd-cc-nh
cd-cc-oh    68.8      126.44    SOURCE3    3   0.5018   0.5018
cc-cd-oh    68.8      126.44    SOURCE3    3   0.5018   0.5018
cd-cc-os    70.0      120.30    SOURCE3   64   3.4271   5.4354
cc-cd-os    70.0      120.30    SOURCE3   64   3.4271   5.4354
cd-cc-ss    63.6      118.17    SOURCE3   37   3.1217   5.1653
cc-cd-ss    63.6      118.17    SOURCE3   37   3.1217   5.1653
cl-cc-nd    59.8      125.30    SOURCE3    1   0.0000   0.0000
cl-cd-nc    59.8      125.30    SOURCE3    1  same as cl-cc-nd
h4-cc-n     50.4      117.62    SOURCE3   53   0.6887   0.9721
h4-cd-n     50.4      117.62    SOURCE3   53   0.6887   0.9721
h4-cc-na    50.2      119.66    SOURCE3  294   0.9445   2.4702
h4-cd-na    50.2      119.66    SOURCE3  294   0.9445   2.4702
h4-cc-nc    50.0      120.03    SOURCE3   16   1.9828   2.3863
h4-cd-nd    50.0      120.03    SOURCE3   16   1.9828   2.3863
h4-cc-nd    51.4      119.11    SOURCE3  135   1.2486   1.6946
h4-cd-nc    51.4      119.11    SOURCE3  135   1.2486   1.6946
h4-cc-os    52.3      111.89    SOURCE3   61   1.5084   2.3500
h4-cd-os    52.3      111.89    SOURCE3   61   1.5084   2.3500
h4-cc-ss    43.0      117.75    SOURCE3   40   2.0527   3.1156
h4-cd-ss    43.0      117.75    SOURCE3   40   2.0527   3.1156
h5-cc-na    49.8      122.10    SOURCE3   16   1.2773   1.4626
h5-cd-na    49.8      122.10    SOURCE3   16   1.2773   1.4626
h5-cc-nc    49.3      123.70    SOURCE3    6   0.2952   0.3547
h5-cd-nd    49.3      123.70    SOURCE3    6   0.2952   0.3547
h5-cc-nd    50.1      125.38    SOURCE3   40   1.6952   2.2157
h5-cd-nc    50.1      125.38    SOURCE3   40   1.6952   2.2157
h5-cc-os    51.3      116.33    SOURCE3   12   2.1788   3.2919
h5-cd-os    51.3      116.33    SOURCE3   12   2.1788   3.2919
h5-cc-ss    42.2      122.00    SOURCE3    6   0.5719   0.7237
h5-cd-ss    42.2      122.00    SOURCE3    6   0.5719   0.7237
ha-cc-na    49.8      121.50    SOURCE2    1   0.0000   0.0000
ha-cd-na    49.8      121.50    SOURCE2    1  same as ha-cc-na
ha-cc-nc    50.7      116.54    SOURCE3    5   1.4298   1.4482
ha-cd-nd    50.7      116.54    SOURCE3    5   1.4298   1.4482
ha-cc-nd    51.4      118.88    SOURCE3   20   2.6038   2.8923
ha-cd-nc    51.4      118.88    SOURCE3   20   2.6038   2.8923
ha-cc-os    52.5      110.86    SOURCE3    7   1.2407   1.3846
ha-cd-os    52.5      110.86    SOURCE3    7   1.2407   1.3846
ha-cc-ss    42.3      121.64    SOURCE2    5   1.0080   1.3276
ha-cd-ss    42.3      121.64    SOURCE2    5  same as ha-cc-ss
n -cc-c     68.2      116.06    SOURCE3    1   0.0000   0.0000
c -cd-n     68.2      116.06    SOURCE3    1  same as n -cc-c 
n -cc-nh    72.2      117.01    SOURCE3    2   0.0000   0.0000
n -cd-nh    72.2      117.01    SOURCE3    2   0.0000   0.0000
na-cc-nc    69.7      125.32    SOURCE3    1   0.0000   0.0000
na-cd-nd    69.7      125.32    SOURCE3    1  same as na-cc-nc
na-cc-nd    74.8      112.02    SOURCE3   17   1.9564   2.2434
na-cd-nc    74.8      112.02    SOURCE3   17   1.9564   2.2434
nc-cc-nd    72.5      118.69    SOURCE3    9   6.4647   6.6642
nc-cd-nd    72.5      118.69    SOURCE3    9   6.4647   6.6642
nc-cc-ss    64.6      119.86    SOURCE3    2   0.0000   0.0000
nd-cd-ss    64.6      119.86    SOURCE3    2  same as nc-cc-ss
nd-cc-nh    72.4      120.11    SOURCE3    5   0.7833   0.9313
nc-cd-nh    72.4      120.11    SOURCE3    5   0.7833   0.9313
nd-cc-os    73.0      119.14    SOURCE3   16   7.0412   7.4096
nc-cd-os    73.0      119.14    SOURCE3   16   7.0412   7.4096
nd-cc-ss    66.5      114.51    SOURCE3    8   0.2795   0.3449
nc-cd-ss    66.5      114.51    SOURCE3    8   0.2795   0.3449
nh-cc-nh    72.9      115.96    SOURCE3    1   0.0000   0.0000
nh-cd-nh    72.9      115.96    SOURCE3    1  same as nh-cc-nh
os-cc-ss    62.0      132.01    SOURCE3    1   0.0000   0.0000
os-cd-ss    62.0      132.01    SOURCE3    1  same as os-cc-ss
ss-cc-ss    62.2      122.30    SOURCE3    2   0.0000   0.0000
ss-cd-ss    62.2      122.30    SOURCE3    2  same as ss-cc-ss
c -cd-nd    64.3      130.80    SOURCE3    1   0.0000   0.0000
c -cc-nc    64.3      130.80    SOURCE3    1  same as c -cd-nd
c3-cd-os    67.8      115.89    SOURCE3    1   0.0000   0.0000
c3-cc-os    67.8      115.89    SOURCE3    1  same as c3-cd-os
cd-cd-nh    68.6      118.98    SOURCE3    1   0.0000   0.0000
cc-cc-nh    68.6      118.98    SOURCE3    1  same as cd-cd-nh
cd-cd-pc    80.8      115.36    SOURCE3   84   3.0583   3.2889
cc-cc-pd    80.8      115.36    SOURCE3   84  same as cd-cd-pc
ha-cd-pc    53.6      121.76    SOURCE3   84   2.0450   2.2216
ha-cc-pd    53.6      121.76    SOURCE3   84  same as ha-cd-pc
n -cd-nc    70.9      123.86    SOURCE3    1   0.0000   0.0000
n -cc-nd    70.9      123.86    SOURCE3    1  same as n -cd-nc
nd-cd-nh    73.9      111.94    SOURCE3    1   0.0000   0.0000
nc-cc-nh    73.9      111.94    SOURCE3    1  same as nd-cd-nh
c -ce-c     63.5      118.85    SOURCE3    1   0.0000   0.0000
c -cf-c     63.5      118.85    SOURCE3    1  same as c -ce-c 
c -ce-c2    65.8      120.42    SOURCE3   13   1.3613   1.8877
c -cf-c2    65.8      120.42    SOURCE3   13  same as c -ce-c2
c -ce-c3    63.1      118.00    SOURCE3    4   2.0537   2.1860
c -cf-c3    63.1      118.00    SOURCE3    4  same as c -ce-c3
c -ce-cf    64.3      126.41    SOURCE3    2   5.7847   5.7847
c -cf-ce    64.3      126.41    SOURCE3    2  same as c -ce-cf
c -ce-ha    46.6      117.26    SOURCE3   11   2.2096   2.7158
c -cf-ha    46.6      117.26    SOURCE3   11   2.2096   2.7158
c -ce-nh    66.7      122.76    SOURCE3    1   0.0000   0.0000
c -cf-nh    66.7      122.76    SOURCE3    1  same as c -ce-nh
c2-ce-c3    64.3      122.89    SOURCE3    7   0.8750   1.0449
c2-cf-c3    64.3      122.89    SOURCE3    7  same as c2-ce-c3
c2-ce-ca    65.2      123.08    SOURCE3    6   2.1558   2.1589
c2-cf-ca    65.2      123.08    SOURCE3    6  same as c2-ce-ca
c2-ce-ce    65.7      123.08    SOURCE3   12   0.5820   0.6518
c2-cf-cf    65.7      123.08    SOURCE3   12  same as c2-ce-ce
c2-ce-cg    66.5      122.22    SOURCE3    3   0.7952   0.8434
c2-cf-ch    66.5      122.22    SOURCE3    3  same as c2-ce-cg
c2-ce-ha    49.6      121.10    SOURCE3   46   1.8238   2.4054
c2-cf-ha    49.6      121.10    SOURCE3   46  same as c2-ce-ha
c2-ce-n2    70.3      128.70    SOURCE3    1   0.0000   0.0000
c2-cf-n2    70.3      128.70    SOURCE3    1  same as c2-ce-n2
c2-ce-ne    69.7      118.32    SOURCE3    7   0.8179   1.0468
c2-cf-nf    69.7      118.32    SOURCE3    7  same as c2-ce-ne
c2-ce-p2    77.9      118.24    SOURCE0    1                  
c2-cf-p2    77.9      118.24    SOURCE0    1  same as c2-ce-p2
c2-ce-pe    77.6      118.76    SOURCE3    8   2.1170   2.3984
c2-cf-pf    77.6      118.76    SOURCE3    8  same as c2-ce-pe
c2-ce-px    77.2      119.72    SOURCE3    6   0.3888   0.5213
c2-cf-px    77.2      119.72    SOURCE3    6  same as c2-ce-px
c2-ce-py    77.4      122.13    SOURCE3    5   3.0715   3.1367
c2-cf-py    77.4      122.13    SOURCE3    5  same as c2-ce-py
c2-ce-sx    61.6      119.87    SOURCE3    5   0.6330   0.8557
c2-cf-sx    61.6      119.87    SOURCE3    5  same as c2-ce-sx
c2-ce-sy    62.0      120.35    SOURCE3    5   0.4293   0.5401
c2-cf-sy    62.0      120.35    SOURCE3    5  same as c2-ce-sy
c3-ce-ca    63.2      117.62    SOURCE3    1   0.0000   0.0000
c3-cf-ca    63.2      117.62    SOURCE3    1  same as c3-ce-ca
c3-ce-ce    63.3      118.71    SOURCE3    4   1.3456   1.5974
c3-cf-cf    63.3      118.71    SOURCE3    4  same as c3-ce-ce
c3-ce-n2    68.6      116.94    SOURCE3    2   0.0000   0.0000
c3-cf-n2    68.6      116.94    SOURCE3    2  same as c3-ce-n2
ca-ce-ca    63.8      117.93    SOURCE3    1   0.0000   0.0000
ca-cf-ca    63.8      117.93    SOURCE3    1  same as ca-ce-ca
ca-ce-ha    46.7      116.87    SOURCE3    4   1.2172   1.4055
ca-cf-ha    46.7      116.87    SOURCE3    4  same as ca-ce-ha
ca-ce-n2    68.5      120.72    SOURCE3    1   0.0000   0.0000
ca-cf-n2    68.5      120.72    SOURCE3    1  same as ca-ce-n2
ce-ce-ce    64.5      118.74    SOURCE3    1   0.0000   0.0000
cf-cf-cf    64.5      118.74    SOURCE3    1  same as ce-ce-ce
ce-ce-ha    47.5      115.90    SOURCE3   12   0.3242   0.4670
cf-cf-ha    47.5      115.90    SOURCE3   12   0.3242   0.4670
ce-ce-n2    68.5      123.00    SOURCE3    2   0.0000   0.0000
cf-cf-n2    68.5      123.00    SOURCE3    2  same as ce-ce-n2
cf-ce-ha    50.6      116.11    SOURCE3    4   1.6696   1.6696
ce-cf-ha    50.6      116.11    SOURCE3    4   1.6696   1.6696
cg-ce-cg    66.0      116.75    SOURCE3    1   0.0000   0.0000
ch-cf-ch    66.0      116.75    SOURCE3    1  same as cg-ce-cg
cg-ce-ha    47.8      117.00    SOURCE2    1   0.0000   0.0000
ch-cf-ha    47.8      117.00    SOURCE2    1  same as cg-ce-ha
cg-ce-n1    69.3      119.50    SOURCE2    1   0.0000   0.0000
ch-cf-n1    69.3      119.50    SOURCE2    1  same as cg-ce-n1
ha-ce-n2    52.9      119.51    SOURCE3    2   0.4623   0.4623
ha-cf-n2    52.9      119.51    SOURCE3    2  same as ha-ce-n2
ha-ce-ne    49.2      118.59    SOURCE3    5   1.0130   1.1113
ha-cf-nf    49.2      118.59    SOURCE3    5  same as ha-ce-ne
ha-ce-nh    52.1      114.99    SOURCE3    1   0.0000   0.0000
ha-cf-nh    52.1      114.99    SOURCE3    1  same as ha-ce-nh
ha-ce-p2    51.4      120.11    SOURCE0    1                  
ha-cf-p2    51.4      120.11    SOURCE0    1  same as ha-ce-p2
ha-ce-pe    51.4      119.33    SOURCE3    6   0.7187   0.8966
ha-cf-pf    51.4      119.33    SOURCE3    6  same as ha-ce-pe
ha-ce-px    51.7      117.90    SOURCE3    6   0.1568   0.1809
ha-cf-px    51.7      117.90    SOURCE3    6  same as ha-ce-px
ha-ce-py    52.3      118.72    SOURCE3    3   0.2888   0.3064
ha-cf-py    52.3      118.72    SOURCE3    3  same as ha-ce-py
ha-ce-sx    41.8      115.45    SOURCE3    3   0.6260   0.6640
ha-cf-sx    41.8      115.45    SOURCE3    3  same as ha-ce-sx
ha-ce-sy    42.3      114.86    SOURCE3    3   0.4447   0.4717
ha-cf-sy    42.3      114.86    SOURCE3    3  same as ha-ce-sy
ne-ce-ne    68.1      123.87    SOURCE3    1   0.0000   0.0000
nf-cf-nf    68.1      123.87    SOURCE3    1  same as ne-ce-ne
pe-ce-pe    92.4      129.79    SOURCE3    1   0.0000   0.0000
pf-cf-pf    92.4      129.79    SOURCE3    1  same as pe-ce-pe
py-ce-py   102.6      108.06    SOURCE3    1   0.0000   0.0000
py-cf-py   102.6      108.06    SOURCE3    1  same as py-ce-py
sx-ce-sx    60.6      120.32    SOURCE3    1   0.0000   0.0000
sx-cf-sx    60.6      120.32    SOURCE3    1  same as sx-ce-sx
sy-ce-sy    61.2      119.97    SOURCE3    1   0.0000   0.0000
sy-cf-sy    61.2      119.97    SOURCE3    1  same as sy-ce-sy
c -cf-cc    63.9      126.07    SOURCE3    1   0.0000   0.0000
c -ce-cd    63.9      126.07    SOURCE3    1  same as c -cf-cc
cc-cf-ha    49.3      119.16    SOURCE3    1   0.0000   0.0000
cd-ce-ha    49.3      119.16    SOURCE3    1  same as cc-cf-ha
ce-cf-cf    63.8      130.92    SOURCE3    2   5.4656   5.4656
ce-ce-cf    63.8      130.92    SOURCE3    2  same as ce-cf-cf
cf-cf-n1    66.6      127.15    SOURCE3    2   2.1936   2.1936
ce-ce-n1    66.6      127.15    SOURCE3    2  same as cf-cf-n1
ha-cf-n1    52.5      115.96    SOURCE3    2   3.5425   3.5425
ha-ce-n1    52.5      115.96    SOURCE3    2  same as ha-cf-n1
c -cg-c1    56.2      179.14    SOURCE3    2   0.0000   0.0000
c -ch-c1    56.2      179.14    SOURCE3    2  same as c -cg-c1
c1-cg-ca    56.4      180.00    SOURCE3    2   0.0000   0.0000
c1-ch-ca    56.4      180.00    SOURCE3    2  same as c1-cg-ca
c1-cg-ce    56.9      178.32    SOURCE3    1   0.0000   0.0000
c1-ch-cf    56.9      178.32    SOURCE3    1  same as c1-cg-ce
c1-cg-cg    58.1      180.00    SOURCE3    2   0.0000   0.0000
c1-ch-ch    58.1      180.00    SOURCE3    2  same as c1-cg-cg
c1-cg-ne    61.7      170.02    SOURCE3    4   0.9102   1.1724
c1-ch-nf    61.7      170.02    SOURCE3    4  same as c1-cg-ne
c1-cg-pe    71.8      173.29    SOURCE3   11   4.6016   4.9305
c1-ch-pf    71.8      173.29    SOURCE3   11  same as c1-cg-pe
ca-cg-n1    58.8      180.00    SOURCE3    1   0.0000   0.0000
ca-ch-n1    58.8      180.00    SOURCE3    1  same as ca-cg-n1
ce-cg-n1    59.1      179.58    SOURCE3    2   0.0000   0.0000
cf-ch-n1    59.1      179.58    SOURCE3    2  same as ce-cg-n1
n1-cg-ne    63.4      176.17    SOURCE2    3   2.5556   3.0641
n1-ch-nf    63.4      176.17    SOURCE2    3  same as n1-cg-ne
f -cl-f      0.0       87.50    SOURCE2    1   0.0000   0.0000
ca-cp-ca    67.1      118.75    SOURCE3    4   0.0123   0.0123
ca-cp-cp    62.6      127.01    SOURCE3   18   7.1022   7.1465
ca-cp-nb    68.7      122.97    SOURCE3    2   0.0000   0.0000
cp-cp-cp    72.2       90.00    SOURCE3    4   0.0000   0.0000
cp-cp-nb    67.9      116.43    SOURCE3    2   0.0000   0.0000
ca-cq-ca    67.1      118.75    SOURCE3    4   0.0123   0.0123
ca-cq-cq    62.6      127.01    SOURCE3   18   7.1022   7.1465
ca-cq-nb    68.7      122.97    SOURCE3    2   0.0000   0.0000
cq-cq-cq    72.2       90.00    SOURCE3    4   0.0000   0.0000
cq-cq-nb    67.9      116.43    SOURCE3    2   0.0000   0.0000
c -cu-cu    95.0       62.60    SOURCE2    1   0.0000   0.0000
cu-cu-cx   101.0       50.80    SOURCE2    1   0.0000   0.0000
cu-cu-ha    46.1      147.73    SOURCE2    3   1.8889   2.0950
cv-cv-cy    73.3       94.17    SOURCE3    2   0.0000   0.0000
cv-cv-ha    47.3      133.70    SOURCE3    2   0.0000   0.0000
cx-cv-cx    84.7       63.90    SOURCE2    1   0.0000   0.0000
cy-cv-ha    42.9      132.14    SOURCE3    2   0.0000   0.0000
c -cx-cx    72.6       88.75    SOURCE2    2  31.0500  31.0500
c -cx-hc    46.0      118.50    SOURCE2    1   0.0000   0.0000
c2-cx-hc    44.5      124.20    SOURCE2    2   0.0000   0.0000
c3-cx-c3    61.5      120.00    SOURCE2    1   0.0000   0.0000
c3-cx-cx    61.7      120.67    SOURCE3    4   0.0000   0.0000
ca-cx-oh    69.3      112.93    SOURCE3    1   0.0000   0.0000
ca-cx-os    66.5      118.12    SOURCE3    2   0.0000   0.0000
cl-cx-cl    54.4      114.20    SOURCE2    1   0.0000   0.0000
cl-cx-cx    56.9      118.70    SOURCE2    1   0.0000   0.0000
cl-cx-h1    40.4      111.43    SOURCE3    1   0.0000   0.0000
cl-cx-hc    39.6      115.80    SOURCE2    1   0.0000   0.0000
cu-cx-cu    91.5       54.60    SOURCE2    1   0.0000   0.0000
cx-cx-cx    85.3       63.75    SOURCE2   11   6.2810  11.0052
cx-cx-cy    67.5      100.53    SOURCE3    4   0.0000   0.0000
cx-cx-f     64.7      117.25    SOURCE3    2   0.0000   0.0000
cx-cx-h1    45.5      119.66    SOURCE3   12   0.2763   0.4529
cx-cx-hc    45.8      117.92    SOURCE3   92   0.7174   1.1927
cx-cx-n3    65.3      116.30    SOURCE2    1   0.0000   0.0000
cx-cx-os    93.3       59.41    SOURCE3    4   0.0000   0.0000
cy-cx-hc    44.0      125.43    SOURCE3    2   0.0000   0.0000
f -cx-f     70.6      106.90    SOURCE2    2   1.4000   1.4000
f -cx-h1    50.3      111.68    SOURCE3    1   0.0000   0.0000
f -cx-hc    50.2      112.30    SOURCE2    1   0.0000   0.0000
h1-cx-h1    38.4      115.45    SOURCE3    4   0.0168   0.0168
h1-cx-os    50.0      115.17    SOURCE3    8   0.0226   0.0226
h2-cx-h2    37.9      119.43    SOURCE3    1   0.0000   0.0000
h2-cx-n2    47.6      117.18    SOURCE3    4   0.0000   0.0000
hc-cx-hc    38.6      114.47    SOURCE3   19   0.2816   0.3295
hc-cx-os    50.3      114.10    SOURCE2    1   0.0000   0.0000
n -cx-oh    69.2      119.75    SOURCE3    2   0.0000   0.0000
n -cx-os    91.6       65.98    SOURCE3    1   0.0000   0.0000
n2-cx-n2   102.1       50.16    SOURCE3    1   0.0000   0.0000
oh-cx-oh    76.7      107.85    SOURCE3    1   0.0000   0.0000
oh-cx-os    71.6      118.12    SOURCE3    4   1.3581   1.3581
os-cx-os    93.3       66.95    SOURCE3    1   0.0000   0.0000
c -cy-cy    71.4       85.95    SOURCE3    4   2.1019   2.1019
c -cy-hc    45.7      113.85    SOURCE3    8   0.2067   0.2067
c -cy-os    74.7       88.50    SOURCE2    1   0.0000   0.0000
c2-cy-cy    66.1      100.40    SOURCE2    1   0.0000   0.0000
c3-cy-cy    62.0      114.15    SOURCE3   12   5.4760   6.0450
c3-cy-h1    46.6      109.66    SOURCE3    2   0.0000   0.0000
c3-cy-hc    46.2      111.55    SOURCE3    5   0.5021   0.6276
c3-cy-n3    65.3      112.92    SOURCE3    2   0.0000   0.0000
cl-cy-cy    57.6      112.00    SOURCE3    2   0.0000   0.0000
cl-cy-h1    41.0      106.59    SOURCE3    1   0.0000   0.0000
cl-cy-hc    39.6      114.00    SOURCE2    1   0.0000   0.0000
cv-cy-cy    71.8       85.83    SOURCE3    2   0.0000   0.0000
cv-cy-hc    45.8      115.88    SOURCE3    4   0.0000   0.0000
cx-cy-cy    66.1      101.23    SOURCE3    4   0.0000   0.0000
cx-cy-hc    45.3      118.30    SOURCE2    3   5.4000   5.7799
cy-cy-cy    70.2       87.61    SOURCE3   32   1.1419   1.5407
cy-cy-h1    44.9      114.84    SOURCE3   20   1.8317   2.5651
cy-cy-hc    44.8      115.14    SOURCE3  114   0.7232   0.8364
cy-cy-n     64.9      112.13    SOURCE3   31   1.0775   2.0700
cy-cy-n3    73.5       87.58    SOURCE3    4   0.6135   0.6135
cy-cy-oh    66.0      114.19    SOURCE3    4   0.0000   0.0000
cy-cy-os    72.9       91.10    SOURCE3    4   0.4160   0.4160
h1-cy-h1    39.0      109.72    SOURCE3    6   0.7518   0.8087
h1-cy-n3    48.2      113.36    SOURCE3    6   1.3680   1.4509
h1-cy-oh    50.9      111.49    SOURCE3    2   0.0000   0.0000
h1-cy-os    49.7      110.94    SOURCE3    8   0.6521   0.6522
hc-cy-hc    39.2      109.04    SOURCE3   28   0.4802   0.5962
ca-i -cl     0.0       90.21    SOURCE3    2   0.0000   0.0000
ca-i -o      0.0       97.08    SOURCE3    5   0.1786   0.2233
cl-i -cl     0.0      179.58    SOURCE3    1   0.0000   0.0000
br-n -br    66.6      116.20    SOURCE3    1   0.0000   0.0000
br-n -c     61.9      120.77    SOURCE3    5   2.1068   2.6390
br-n -ca    62.1      118.19    SOURCE0    1                  
br-n -cd    62.3      118.19    SOURCE3    1   0.0000   0.0000
br-n -cc    62.3      118.19    SOURCE3    1  same as br-n -cd
c -n -c     67.4      119.63    SOURCE3   13   6.4901   7.0653
c -n -c1    68.5      117.04    SOURCE3    1   0.0000   0.0000
c -n -c2    65.1      122.15    SOURCE3    9   4.1277   5.1016
c -n -c3    63.9      121.35    SOURCE3   54   1.7456   2.3808
c -n -ca    64.3      123.71    SOURCE3   10   3.3441   3.8159
c -n -cc    65.2      124.19    SOURCE3   57   1.8239   2.2262
c -n -cd    65.2      124.19    SOURCE3   57   1.8239   2.2262
c -n -cl    58.2      115.32    SOURCE3    3   0.5092   0.5401
c -n -cx    65.9      112.77    SOURCE3    1   0.0000   0.0000
c -n -f     68.3      108.63    SOURCE3    3   4.4109   4.6785
c -n -hn    49.2      118.46    SOURCE3  157   1.8119   2.4094
c -n -i     56.3      120.38    SOURCE3    5   1.6364   2.1600
c -n -n     68.2      118.42    SOURCE3   10   2.3102   2.8922
c -n -n2    68.1      120.59    SOURCE3    9   1.9051   3.2410
c -n -n3    67.1      120.43    SOURCE3    5   0.9122   0.9481
c -n -n4    68.8      112.32    SOURCE3    5   1.2355   1.2622
c -n -na    68.2      119.20    SOURCE3   11   2.1211   2.3032
c -n -nc    68.6      120.31    SOURCE3    4   1.9095   2.2197
c -n -nd    68.6      120.31    SOURCE3    4  same as c -n -nc
c -n -nh    68.0      117.06    SOURCE3    4   0.4170   0.4454
c -n -no    66.5      118.16    SOURCE3    4   4.5037   5.4870
c -n -o     71.6      118.90    SOURCE3    9   4.4216   5.4085
c -n -oh    69.5      113.39    SOURCE3    6   1.2395   1.3345
c -n -os    69.1      113.14    SOURCE3    7   2.9643   3.0839
c -n -p2    76.5      124.56    SOURCE3    8   2.7083   3.6907
c -n -p3    75.8      122.54    SOURCE3    9   3.4441   4.4802
c -n -p4    76.8      123.44    SOURCE3    1   0.0000   0.0000
c -n -p5    78.3      121.27    SOURCE3    4   2.2442   2.6505
c -n -pc    77.0      122.23    SOURCE3    3   2.7141   2.8787
c -n -pd    77.0      122.23    SOURCE3    3  same as c -n -pc
c -n -s     59.0      126.55    SOURCE3    3   4.0857   4.3365
c -n -s4    60.1      120.41    SOURCE3    4   2.6351   3.1760
c -n -s6    61.7      119.57    SOURCE3    4   2.7801   3.2191
c -n -sh    61.9      119.54    SOURCE3    4   1.5284   1.7681
c -n -ss    62.0      120.37    SOURCE3    7   1.1024   1.4450
c1-n -c1    73.5      102.69    SOURCE0    1                  
c1-n -ca    65.9      118.88    SOURCE0    1                  
c1-n -cd    67.0      118.88    SOURCE3    1   0.0000   0.0000
c1-n -cc    67.0      118.88    SOURCE3    1  same as c1-n -cd
c2-n -c2    65.2      116.75    SOURCE3    1   0.0000   0.0000
c2-n -c3    62.1      123.87    SOURCE3    1   0.0000   0.0000
c2-n -ca    64.9      116.54    SOURCE0    1                  
c2-n -cd    65.9      116.54    SOURCE3    1   0.0000   0.0000
c2-n -cc    65.9      116.54    SOURCE3    1  same as c2-n -cd
c2-n -hn    47.4      117.86    SOURCE3    5   3.0657   3.7489
c3-n -c3    64.0      112.62    SOURCE3    3   1.9371   2.0546
c3-n -ca    62.4      121.15    SOURCE0    1                  
c3-n -cc    63.3      121.17    SOURCE3    4   1.1758   1.2476
c3-n -cd    63.3      121.17    SOURCE3    4   1.1758   1.2476
c3-n -hn    46.0      116.78    SOURCE3   39   1.6197   2.1985
ca-n -ca    64.5      116.80    SOURCE3    1   0.0000   0.0000
ca-n -cd    65.0      118.42    SOURCE3    1   0.0000   0.0000
ca-n -cc    65.0      118.42    SOURCE3    1  same as ca-n -cd
ca-n -cl    56.9      117.72    SOURCE0    1                  
ca-n -f     64.6      114.92    SOURCE0    1                  
ca-n -hn    47.6      114.59    SOURCE3    4   0.3352   0.3353
ca-n -i     56.6      119.30    SOURCE0    1                  
ca-n -n2    66.8      118.25    SOURCE3    1   0.0000   0.0000
ca-n -n4    64.1      122.98    SOURCE0    1                  
ca-n -na    66.8      117.57    SOURCE0    1                  
ca-n -nc    68.8      113.03    SOURCE0    1                  
ca-n -nd    68.8      113.03    SOURCE0    1  same as ca-n -nc
ca-n -nh    66.4      116.45    SOURCE0    1                  
ca-n -p2    79.6      112.32    SOURCE0    1                  
ca-n -p3    74.2      125.11    SOURCE0    1                  
ca-n -s4    60.0      118.40    SOURCE0    1                  
ca-n -s6    61.6      117.32    SOURCE0    1                  
ca-n -ss    62.2      116.60    SOURCE0    1                  
cc-n -cc    68.8      108.92    SOURCE3   11   0.2418   0.3167
cd-n -cd    68.8      108.92    SOURCE3   11  same as cc-n -cc
cc-n -hn    47.5      121.52    SOURCE3    4   1.9166   1.9166
cd-n -hn    47.5      121.52    SOURCE3    4   1.9166   1.9166
cc-n -nc    69.9      113.03    SOURCE3    1   0.0000   0.0000
cd-n -nd    69.9      113.03    SOURCE3    1  same as cc-n -nc
cd-n -cl    57.3      117.72    SOURCE3    1   0.0000   0.0000
cc-n -cl    57.3      117.72    SOURCE3    1  same as cd-n -cl
cd-n -f     65.6      114.92    SOURCE3    1   0.0000   0.0000
cc-n -f     65.6      114.92    SOURCE3    1  same as cd-n -f 
cd-n -i     56.6      119.30    SOURCE3    1   0.0000   0.0000
cc-n -i     56.6      119.30    SOURCE3    1  same as cd-n -i 
cd-n -n     66.5      121.37    SOURCE3    1   0.0000   0.0000
cc-n -n     66.5      121.37    SOURCE3    1  same as cd-n -n 
cd-n -n2    70.1      110.87    SOURCE3    1   0.0000   0.0000
cc-n -n2    70.1      110.87    SOURCE3    1  same as cd-n -n2
cd-n -na    67.9      117.57    SOURCE3    1   0.0000   0.0000
cc-n -na    67.9      117.57    SOURCE3    1  same as cd-n -na
cd-n -nh    67.1      117.52    SOURCE3    1   0.0000   0.0000
cc-n -nh    67.1      117.52    SOURCE3    1  same as cd-n -nh
cd-n -no    66.4      115.92    SOURCE3    1   0.0000   0.0000
cc-n -no    66.4      115.92    SOURCE3    1  same as cd-n -no
cd-n -o     70.1      120.54    SOURCE3    1   0.0000   0.0000
cc-n -o     70.1      120.54    SOURCE3    1  same as cd-n -o 
cd-n -oh    67.3      118.15    SOURCE3    1   0.0000   0.0000
cc-n -oh    67.3      118.15    SOURCE3    1  same as cd-n -oh
cd-n -os    67.6      115.56    SOURCE3    1   0.0000   0.0000
cc-n -os    67.6      115.56    SOURCE3    1  same as cd-n -os
cd-n -p2    80.2      112.32    SOURCE3    1   0.0000   0.0000
cc-n -p2    80.2      112.32    SOURCE3    1  same as cd-n -p2
cd-n -p3    74.7      125.11    SOURCE3    1   0.0000   0.0000
cc-n -p3    74.7      125.11    SOURCE3    1  same as cd-n -p3
cd-n -p5    77.9      121.00    SOURCE3    1   0.0000   0.0000
cc-n -p5    77.9      121.00    SOURCE3    1  same as cd-n -p5
cd-n -s     60.8      118.29    SOURCE3    1   0.0000   0.0000
cc-n -s     60.8      118.29    SOURCE3    1  same as cd-n -s 
cd-n -s4    60.3      118.40    SOURCE3    1   0.0000   0.0000
cc-n -s4    60.3      118.40    SOURCE3    1  same as cd-n -s4
cd-n -s6    62.0      117.32    SOURCE3    1   0.0000   0.0000
cc-n -s6    62.0      117.32    SOURCE3    1  same as cd-n -s6
cd-n -sh    61.6      119.13    SOURCE3    1   0.0000   0.0000
cc-n -sh    61.6      119.13    SOURCE3    1  same as cd-n -sh
cd-n -ss    62.6      116.60    SOURCE3    2   1.8318   1.8318
cc-n -ss    62.6      116.60    SOURCE3    2  same as cd-n -ss
cl-n -cl    54.3      111.69    SOURCE3    1   0.0000   0.0000
cx-n -os    95.6       54.04    SOURCE3    1   0.0000   0.0000
f -n -f     67.9      102.98    SOURCE3    1   0.0000   0.0000
hn-n -hn    39.7      117.85    SOURCE3   15   1.8879   2.3694
hn-n -i     36.1      117.24    SOURCE3    2   0.4435   0.4435
hn-n -n     50.1      113.12    SOURCE3    7   2.2740   3.2954
hn-n -n2    49.6      118.33    SOURCE3    5   2.0148   2.2377
hn-n -n3    49.3      114.33    SOURCE3    3   2.6378   2.7978
hn-n -n4    48.9      112.68    SOURCE3    3   1.8617   1.9746
hn-n -na    50.4      113.55    SOURCE3    8   1.7554   1.9324
hn-n -nh    49.6      112.41    SOURCE3    1   0.0000   0.0000
hn-n -no    48.7      110.11    SOURCE3    1   0.0000   0.0000
hn-n -o     53.8      116.32    SOURCE3    2   0.0175   0.0175
hn-n -oh    50.7      109.21    SOURCE3    3   0.2949   0.3165
hn-n -os    50.1      108.90    SOURCE3    3   0.5220   0.5537
hn-n -p2    52.5      118.05    SOURCE3    7   2.5423   3.0564
hn-n -p3    50.9      119.63    SOURCE3    2   0.0000   0.0000
hn-n -p4    53.0      115.71    SOURCE3    1   0.0000   0.0000
hn-n -p5    53.6      116.26    SOURCE3    3   0.6453   0.6845
hn-n -s     41.1      114.92    SOURCE3    2   0.0260   0.0260
hn-n -s4    41.2      112.46    SOURCE3    1   0.0000   0.0000
hn-n -s6    42.5      112.68    SOURCE3    1   0.0000   0.0000
hn-n -sh    42.2      114.91    SOURCE3    1   0.0000   0.0000
hn-n -ss    42.4      115.60    SOURCE3    3   0.6047   0.6414
i -n -i     60.7      118.20    SOURCE3    1   0.0000   0.0000
n -n -n     69.9      114.62    SOURCE3    1   0.0000   0.0000
n2-n -n2    70.2      116.89    SOURCE3    1   0.0000   0.0000
n3-n -n3    68.0      117.94    SOURCE3    1   0.0000   0.0000
n4-n -n4    68.4      112.69    SOURCE3    1   0.0000   0.0000
na-n -na    69.6      117.38    SOURCE3    1   0.0000   0.0000
nc-n -nc    71.3      116.41    SOURCE3    1   0.0000   0.0000
nd-n -nd    71.3      116.41    SOURCE3    1  same as nc-n -nc
nc-n -p2    80.7      117.21    SOURCE0    1                  
nd-n -p2    80.7      117.21    SOURCE0    1  same as nc-n -p2
nc-n -pc    80.5      117.21    SOURCE3    1   0.0000   0.0000
nd-n -pd    80.5      117.21    SOURCE3    1  same as nc-n -pc
nh-n -nh    68.6      115.18    SOURCE3    1   0.0000   0.0000
no-n -no    68.5      108.66    SOURCE3    1   0.0000   0.0000
o -n -o     73.4      128.61    SOURCE3    3   1.0018   1.0626
oh-n -oh    72.0      107.26    SOURCE3    1   0.0000   0.0000
os-n -os    71.3      106.53    SOURCE3    1   0.0000   0.0000
p2-n -p2    98.0      119.62    SOURCE0    1                  
p3-n -p3   100.7      108.73    SOURCE3    3   0.2443   0.2591
p4-n -p4   102.8      108.55    SOURCE0    1                  
p5-n -p5   108.5       99.99    SOURCE0    1                  
pc-n -pc    97.6      119.62    SOURCE3    1   0.0000   0.0000
pd-n -pd    97.6      119.62    SOURCE3    1  same as pc-n -pc
s -n -s     58.5      126.00    SOURCE0    1                  
s4-n -s4    61.0      113.75    SOURCE3    1   0.0000   0.0000
s6-n -s6    61.2      119.68    SOURCE3    1   0.0000   0.0000
sh-n -sh    61.5      119.03    SOURCE3    1   0.0000   0.0000
ss-n -ss    62.1      118.49    SOURCE3    1   0.0000   0.0000
c2-n1-o     73.1      116.94    SOURCE3    2   0.0060   0.0060
c2-n1-s     64.7      118.00    SOURCE3    2   0.0121   0.0121
cf-n1-o     71.1      122.40    SOURCE3    1   0.0000   0.0000
ce-n1-o     71.1      122.40    SOURCE3    1  same as cf-n1-o 
cf-n1-s     64.8      117.34    SOURCE3    1   0.0000   0.0000
ce-n1-s     64.8      117.34    SOURCE3    1  same as cf-n1-s 
o -n1-p2    84.7      116.05    SOURCE3    1   0.0000   0.0000
p2-n1-s     80.3      119.93    SOURCE3    1   0.0000   0.0000
n1-n1-s     54.6      180.00    SOURCE3    1   0.0000   0.0000
br-n2-br    63.9      106.60    SOURCE0    1                  
br-n2-c2    59.1      112.40    SOURCE3    1   0.0000   0.0000
br-n2-n2    61.1      110.42    SOURCE3    1   0.0000   0.0000
br-n2-o     60.1      114.47    SOURCE3    1   0.0000   0.0000
br-n2-p2    80.1      111.03    SOURCE3    1   0.0000   0.0000
br-n2-s     62.4      115.78    SOURCE3    1   0.0000   0.0000
c -n2-c     62.7      123.80    SOURCE0    1                  
c -n2-c2    66.2      120.97    SOURCE0    1                  
c -n2-ca    62.4      120.50    SOURCE0    1                  
c1-n2-c1    74.4      121.10    SOURCE0    1                  
c1-n2-c3    58.7      151.88    SOURCE3    4  13.3413  15.8282
c1-n2-cl    55.4      118.80    SOURCE2    1   0.0000   0.0000
c1-n2-hn    51.5      126.50    SOURCE2    3   6.6667   7.6267
c1-n2-n2    76.8      113.40    SOURCE0    1                  
c1-n2-o     79.2      113.59    SOURCE0    1                  
c1-n2-p2    84.8      119.57    SOURCE0    1                  
c1-n2-s     69.8      117.67    SOURCE0    1                  
c2-n2-c2    70.8      118.18    SOURCE0    1                  
c2-n2-c3    66.1      115.30    SOURCE3    8   2.6931   4.2940
c2-n2-ca    65.0      119.94    SOURCE0    1                  
c2-n2-cl    56.7      112.64    SOURCE3    1   0.0000   0.0000
c2-n2-f     68.3      108.14    SOURCE3    1   0.0000   0.0000
c2-n2-hn    52.6      110.33    SOURCE3    9   0.5299   0.6498
c2-n2-i     51.9      114.74    SOURCE3    2   0.0139   0.0139
c2-n2-n     70.4      117.24    SOURCE3    5   3.9916   5.0254
c2-n2-n2    77.9      103.59    SOURCE3    2   0.0000   0.0000
c2-n2-n3    71.3      118.14    SOURCE0    1                  
c2-n2-n4    62.4      112.22    SOURCE3    3   0.0383   0.0406
c2-n2-na    69.3      117.58    SOURCE3    8   1.3943   1.6671
c2-n2-nh    70.7      117.61    SOURCE3    6   2.3364   3.2642
c2-n2-no    64.2      111.54    SOURCE3    1   0.0000   0.0000
c2-n2-o     75.5      116.94    SOURCE0    1                  
c2-n2-oh    72.4      109.82    SOURCE3    4   0.5608   0.7131
c2-n2-os    72.0      110.01    SOURCE3    5   3.1049   4.2241
c2-n2-p2    85.0      116.00    SOURCE0    1                  
c2-n2-p3    77.5      119.30    SOURCE3    3   2.6860   2.8489
c2-n2-p4    79.3      118.77    SOURCE0    1                  
c2-n2-s     68.7      118.00    SOURCE0    1                  
c2-n2-s4    68.1      112.29    SOURCE0    1                  
c2-n2-s6    69.4      116.24    SOURCE0    1                  
c2-n2-sh    63.1      115.48    SOURCE3    1   0.0000   0.0000
c2-n2-ss    65.0      118.04    SOURCE3    4   1.9749   2.2804
c3-n2-c3    63.8      110.70    SOURCE0    1                  
c3-n2-ca    60.6      123.20    SOURCE0    1                  
c3-n2-hn    45.2      118.40    SOURCE0    1                  
c3-n2-n1    68.9      115.38    SOURCE3    1   0.0000   0.0000
c3-n2-n2    69.3      111.18    SOURCE3    7   0.3839   0.4349
c3-n2-nh    68.1      109.99    SOURCE3    1   0.0000   0.0000
c3-n2-o     70.3      112.40    SOURCE2    1   0.0000   0.0000
c3-n2-p2    82.1      114.21    SOURCE3    2   2.2772   2.2772
c3-n2-s     65.7      116.72    SOURCE3    1   0.0000   0.0000
c3-n2-s6    66.7      113.84    SOURCE3    1   0.0000   0.0000
ca-n2-ca    63.6      112.20    SOURCE0    1                  
ca-n2-hn    45.1      120.00    SOURCE0    1                  
ca-n2-n2    68.8      113.53    SOURCE0    1                  
ca-n2-o     69.4      116.00    SOURCE2    1   0.0000   0.0000
ca-n2-p2    80.9      118.11    SOURCE0    1                  
ca-n2-s     64.9      120.11    SOURCE0    1                  
cc-n2-hn    52.5      109.65    SOURCE3    3   0.0968   0.0968
cd-n2-hn    52.5      109.65    SOURCE3    3   0.0968   0.0968
cd-n2-cl    55.9      115.79    SOURCE3    1   0.0000   0.0000
cc-n2-cl    55.9      115.79    SOURCE3    1  same as cd-n2-cl
ce-n2-hn    53.9      106.50    SOURCE3    1   0.0000   0.0000
cf-n2-hn    53.9      106.50    SOURCE3    1  same as ce-n2-hn
ce-n2-nh    70.5      119.08    SOURCE3    2   0.0000   0.0000
cf-n2-nh    70.5      119.08    SOURCE3    2  same as ce-n2-nh
ce-n2-o     77.4      112.16    SOURCE0    1                  
cf-n2-o     77.4      112.16    SOURCE0    1  same as ce-n2-o 
ce-n2-oh    72.6      109.87    SOURCE3    1   0.0000   0.0000
cf-n2-oh    72.6      109.87    SOURCE3    1  same as ce-n2-oh
ce-n2-s     69.3      116.28    SOURCE0    1                  
cf-n2-s     69.3      116.28    SOURCE0    1  same as ce-n2-s 
cl-n2-n1    59.3      108.70    SOURCE2    1   0.0000   0.0000
cl-n2-n2    58.7      110.47    SOURCE3    1   0.0000   0.0000
cl-n2-o     58.2      114.03    SOURCE0    1                  
cl-n2-p2    74.0      112.98    SOURCE3    1   0.0000   0.0000
cl-n2-s     58.5      115.77    SOURCE3    1   0.0000   0.0000
cx-n2-n2    90.5       64.92    SOURCE3    2   0.0000   0.0000
f -n2-n2    68.3      114.60    SOURCE2    1   0.0000   0.0000
f -n2-o     71.2      110.10    SOURCE2    1   0.0000   0.0000
f -n2-p2    84.3      107.10    SOURCE3    1   0.0000   0.0000
f -n2-s     67.1      110.73    SOURCE3    1   0.0000   0.0000
hn-n2-hn    38.6      120.00    SOURCE0    1                  
hn-n2-n1    55.3      114.10    SOURCE2    1   0.0000   0.0000
hn-n2-n2    55.8      105.01    SOURCE3   19   1.1377   1.5183
hn-n2-ne    54.7      108.56    SOURCE3   29   4.7084   5.5708
hn-n2-nf    54.7      108.56    SOURCE3   29  same as hn-n2-ne
hn-n2-o     57.6      107.37    SOURCE3    1   0.0000   0.0000
hn-n2-p2    58.6      112.09    SOURCE3   18   3.1633   4.0663
hn-n2-p4    54.5      111.33    SOURCE3    1   0.0000   0.0000
hn-n2-p5    56.3      122.34    SOURCE3    1   0.0000   0.0000
hn-n2-pe    61.3      111.41    SOURCE3   20   3.8728   4.9895
hn-n2-pf    61.3      111.41    SOURCE3   20  same as hn-n2-pe
hn-n2-s     49.1      108.17    SOURCE3    1   0.0000   0.0000
hn-n2-s2    48.3      115.80    SOURCE2    1   0.0000   0.0000
hn-n2-s4    46.3      111.21    SOURCE3    1   0.0000   0.0000
hn-n2-s6    48.4      112.59    SOURCE3    2   0.0000   0.0000
i -n2-n2    53.7      111.79    SOURCE3    1   0.0000   0.0000
i -n2-o     52.3      116.82    SOURCE3    1   0.0000   0.0000
i -n2-p2    72.3      113.26    SOURCE3    1   0.0000   0.0000
i -n2-s     56.3      116.85    SOURCE3    1   0.0000   0.0000
n -n2-n2    74.7      110.42    SOURCE3    1   0.0000   0.0000
n -n2-o     76.2      111.38    SOURCE3    1   0.0000   0.0000
n -n2-p2    85.2      117.30    SOURCE3    1   0.0000   0.0000
n -n2-s     69.6      115.74    SOURCE3    1   0.0000   0.0000
n2-n2-n1    79.0      180.00    dac: for azides
n2-n2-n2    78.2      109.49    SOURCE3    2   0.0000   0.0000
n2-n2-n3    76.6      108.88    SOURCE0    1                  
n2-n2-n4    65.8      106.45    SOURCE3    1   0.0000   0.0000
n2-n2-na    73.1      112.23    SOURCE0    1                  
n2-n2-nh    74.8      111.70    SOURCE3    5   0.2774   0.3475
n2-n2-no    67.7      105.97    SOURCE3    1   0.0000   0.0000
n2-n2-o     80.2      110.43    SOURCE0    1                  
n2-n2-oh    74.0      111.51    SOURCE3    1   0.0000   0.0000
n2-n2-os    74.7      108.38    SOURCE3    1   0.0000   0.0000
n2-n2-p2    90.1      109.15    SOURCE0    1                  
n2-n2-p3    81.7      113.05    SOURCE3    1   0.0000   0.0000
n2-n2-p4    81.4      118.77    SOURCE0    1                  
n2-n2-p5    89.8      110.46    SOURCE0    1                  
n2-n2-s     71.2      115.91    SOURCE0    1                  
n2-n2-s4    71.6      107.30    SOURCE0    1                  
n2-n2-s6    73.0      111.25    SOURCE0    1                  
n2-n2-sh    66.0      111.10    SOURCE3    1   0.0000   0.0000
n2-n2-ss    68.5      112.14    SOURCE3    1   0.0000   0.0000
n3-n2-n3    73.0      115.07    SOURCE0    1                  
n3-n2-o     76.9      114.00    SOURCE2    1   0.0000   0.0000
n3-n2-p2    86.7      115.34    SOURCE0    1                  
n3-n2-s     70.0      117.13    SOURCE0    1                  
n4-n2-n4    60.0      106.70    SOURCE0    1                  
n4-n2-o     64.9      112.20    SOURCE3    1   0.0000   0.0000
n4-n2-p2    79.5      113.07    SOURCE3    1   0.0000   0.0000
n4-n2-s     62.4      118.50    SOURCE3    1   0.0000   0.0000
na-n2-na    71.7      107.00    SOURCE0    1                  
na-n2-o     74.5      113.09    SOURCE3    1   0.0000   0.0000
na-n2-p2    83.9      119.16    SOURCE3    1   0.0000   0.0000
na-n2-s     68.3      118.26    SOURCE3    1   0.0000   0.0000
ne-n2-nh    74.7      111.38    SOURCE3    1   0.0000   0.0000
nf-n2-nh    74.7      111.38    SOURCE3    1  same as ne-n2-nh
ne-n2-o     80.0      110.31    SOURCE0    1                  
nf-n2-o     80.0      110.31    SOURCE0    1  same as ne-n2-o 
ne-n2-s     71.0      116.22    SOURCE0    1                  
nf-n2-s     71.0      116.22    SOURCE0    1  same as ne-n2-s 
nh-n2-nh    69.7      121.20    SOURCE0    1                  
nh-n2-o     76.2      112.96    SOURCE3    3   0.2935   0.3515
nh-n2-p2    84.9      118.83    SOURCE3    2   0.1024   0.1024
nh-n2-s     69.6      116.90    SOURCE3    2   0.2276   0.2276
no-n2-no    62.8      103.70    SOURCE0    1                  
no-n2-o     70.4      100.76    SOURCE3    1   0.0000   0.0000
no-n2-p2    81.3      111.95    SOURCE3    1   0.0000   0.0000
o -n2-o     81.0      115.37    SOURCE0    1                  
o -n2-oh    75.6      112.15    SOURCE2    2   1.4500   1.4500
o -n2-os    75.7      110.35    SOURCE3    2   0.0042   0.0042
o -n2-p2    88.7      116.08    SOURCE0    1                  
o -n2-p3    82.4      113.43    SOURCE3    1   0.0000   0.0000
o -n2-p4    85.2      110.61    SOURCE0    1                  
o -n2-p5    91.7      109.11    SOURCE0    1                  
o -n2-pe    85.2      134.56    SOURCE0    1                  
o -n2-pf    85.2      134.56    SOURCE0    1  same as o -n2-pe
o -n2-s     72.1      117.18    SOURCE0    1                  
o -n2-s4    72.1      108.91    SOURCE0    1                  
o -n2-s6    74.3      111.34    SOURCE0    1                  
o -n2-sh    65.6      114.98    SOURCE3    1   0.0000   0.0000
o -n2-ss    68.4      115.34    SOURCE3    1   0.0000   0.0000
oh-n2-oh    74.8      101.70    SOURCE0    1                  
oh-n2-p2    86.1      115.11    SOURCE3    1   0.0000   0.0000
oh-n2-s     69.5      116.08    SOURCE3    1   0.0000   0.0000
os-n2-os    71.3      110.29    SOURCE0    1                  
os-n2-p2    87.7      110.20    SOURCE3    1   0.0000   0.0000
os-n2-s     70.5      112.23    SOURCE3    1   0.0000   0.0000
p2-n2-p2   107.1      116.80    SOURCE0    1                  
p2-n2-p3    98.4      124.48    SOURCE3    1   0.0000   0.0000
p2-n2-p4    98.3      128.37    SOURCE0    1                  
p2-n2-p5   104.4      123.47    SOURCE0    1                  
p2-n2-s     85.9      117.84    SOURCE0    1                  
p2-n2-s4    86.3      112.10    SOURCE0    1                  
p2-n2-s6    86.9      115.70    SOURCE0    1                  
p2-n2-sh    80.4      118.45    SOURCE3    1   0.0000   0.0000
p2-n2-ss    82.0      120.43    SOURCE3    1   0.0000   0.0000
p3-n2-p3    96.0      120.40    SOURCE0    1                  
p3-n2-s     80.1      120.86    SOURCE3    1   0.0000   0.0000
p4-n2-s     77.8      131.84    SOURCE0    1                  
p5-n2-p5   105.8      120.60    SOURCE0    1                  
p5-n2-s     85.3      119.89    SOURCE0    1                  
pe-n2-s     88.6      115.73    SOURCE0    1                  
pf-n2-s     88.6      115.73    SOURCE0    1  same as pe-n2-s 
s -n2-s     68.5      120.88    SOURCE0    1                  
s -n2-s4    69.2      113.00    SOURCE0    1                  
s -n2-s6    69.0      119.61    SOURCE0    1                  
s -n2-sh    63.6      122.05    SOURCE3    1   0.0000   0.0000
s -n2-ss    66.6      118.19    SOURCE3    1   0.0000   0.0000
s4-n2-s4    66.0      119.18    SOURCE0    1                  
s4-n2-s6    67.5      119.18    SOURCE0    1                  
s6-n2-s6    69.3      119.18    SOURCE0    1                  
sh-n2-sh    60.0      123.93    SOURCE0    1                  
sh-n2-ss    61.3      123.93    SOURCE0    1                  
ss-n2-ss    62.9      123.93    SOURCE0    1                  
br-n3-br    66.5      107.15    SOURCE3    1   0.0000   0.0000
br-n3-c3    62.7      106.93    SOURCE3    2   0.0000   0.0000
c -n3-c     63.1      127.17    SOURCE0    1                  
c1-n3-c1    64.1      123.34    SOURCE0    1                  
c1-n3-f     68.2      104.70    SOURCE2    1   0.0000   0.0000
c1-n3-hn    47.7      118.31    SOURCE0    1                  
c1-n3-o     70.0      116.63    SOURCE0    1                  
c2-n3-c2    66.2      124.68    SOURCE0    1                  
c2-n3-hn    49.1      119.38    SOURCE0    1                  
c3-n3-c3    64.0      110.90    SOURCE3   40   1.6285   2.3048
c3-n3-ca    16.9      116.39    SOURCE0    1                  
c3-n3-cl    58.1      107.23    SOURCE3    3   0.3463   0.3673
c3-n3-cy    61.2      120.16    SOURCE3    2   0.0000   0.0000
c3-n3-f     66.8      103.13    SOURCE3    2   0.0000   0.0000
c3-n3-hn    47.1      109.92    SOURCE3  120   1.5757   2.2590
c3-n3-i     57.0      108.48    SOURCE3    2   0.0000   0.0000
c3-n3-n     67.2      109.97    SOURCE3    2   0.0000   0.0000
c3-n3-n2    66.2      118.75    SOURCE2    2   2.6500   2.6500
c3-n3-n3    66.8      108.15    SOURCE3   15   1.0563   1.3999
c3-n3-n4    67.2      109.65    SOURCE3    3   0.1080   0.1146
c3-n3-nh    67.4      108.44    SOURCE3    1   0.0000   0.0000
c3-n3-no    66.0      111.27    SOURCE3    1   0.0000   0.0000
c3-n3-o     68.7      113.31    SOURCE3    5   8.7272   8.9081
c3-n3-oh    68.9      106.62    SOURCE3    4   0.1844   0.2167
c3-n3-os    68.2      105.73    SOURCE3    4   0.3563   0.3760
c3-n3-p3    75.8      121.93    SOURCE3    3   5.2806   5.6009
c3-n3-p5    78.7      119.35    SOURCE3    4   0.9279   0.9604
c3-n3-s     61.5      110.02    SOURCE3    1   0.0000   0.0000
c3-n3-s4    61.4      112.91    SOURCE3    3   0.8469   0.8983
c3-n3-s6    63.9      115.81    SOURCE3    3   0.5687   0.6032
c3-n3-sh    62.1      112.70    SOURCE3    1   0.0000   0.0000
c3-n3-ss    61.6      116.01    SOURCE3    3   1.1261   1.1944
cl-n3-cl    53.8      108.28    SOURCE3    1   0.0000   0.0000
cl-n3-hn    39.9      104.39    SOURCE3    2   0.0000   0.0000
cl-n3-n3    59.6      107.65    SOURCE3    1   0.0000   0.0000
cy-n3-cy    70.5       89.57    SOURCE3    2   0.2809   0.2809
cy-n3-hn    45.7      114.80    SOURCE3    2   0.0000   0.0000
f -n3-f     67.7      102.22    SOURCE2    4   0.6250   0.7562
f -n3-hn    50.8       99.80    SOURCE2    1   0.0000   0.0000
hn-n3-hn    41.3      107.13    SOURCE3   44   1.2683   1.9687
hn-n3-i     35.4      109.98    SOURCE3    2   0.0000   0.0000
hn-n3-n     51.0      106.57    SOURCE3    6   1.0152   1.0767
hn-n3-n2    51.4      115.94    SOURCE0    1                  
hn-n3-n3    50.2      103.98    SOURCE3   18   1.2193   1.8593
hn-n3-n4    50.9      106.40    SOURCE3    5   0.5735   0.5863
hn-n3-na    50.3      107.89    SOURCE0    1                  
hn-n3-nh    50.4      107.39    SOURCE3   11   1.2116   1.6294
hn-n3-no    50.3      104.78    SOURCE3    3   1.0489   1.1126
hn-n3-o     53.1      113.32    SOURCE3    3   4.1430   4.3945
hn-n3-oh    53.1      101.11    SOURCE3    4   0.9921   0.9921
hn-n3-os    51.7      100.92    SOURCE3    6   0.6490   0.7295
hn-n3-p2    54.2      120.26    SOURCE0    1                  
hn-n3-p3    52.9      116.89    SOURCE3    9   3.4043   3.8816
hn-n3-p4    55.0      113.05    SOURCE3    2   0.0000   0.0000
hn-n3-p5    56.0      113.68    SOURCE3    6   1.9887   2.1781
hn-n3-s     41.5      109.47    SOURCE0    1                  
hn-n3-s4    42.5      108.93    SOURCE3    7   1.5575   1.7819
hn-n3-s6    45.4      112.52    SOURCE3    9   3.3273   3.7049
hn-n3-sh    43.1      108.67    SOURCE3    3   2.3593   2.5025
hn-n3-ss    43.4      109.85    SOURCE3    5   1.8572   2.3215
i -n3-i     60.0      111.27    SOURCE3    1   0.0000   0.0000
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br-na-nd    59.9      119.42    SOURCE3    4  same as br-na-nc
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c2-na-nd    67.6      119.95    SOURCE3    4  same as c2-na-nc
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c3-na-pd    75.9      122.11    SOURCE3    3  same as c3-na-pc
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ca-na-o     70.9      120.68    SOURCE3    4   0.1702   0.1702
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ca-na-pd    77.3      122.13    SOURCE3    3  same as ca-na-pc
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cc-na-cc    68.9      109.90    SOURCE3  109   1.2152   1.5547
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cd-na-p4    81.1      127.73    SOURCE3    7  same as cc-na-p4
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cl-na-nd    55.7      119.36    SOURCE3    4  same as cl-na-nc
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f -na-nd    66.6      118.05    SOURCE3    4  same as f -na-nc
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f -na-pd    76.4      119.10    SOURCE3    3  same as f -na-pc
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hn-na-pd    51.8      121.48    SOURCE3    3  same as hn-na-pc
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i -na-nd    56.9      120.03    SOURCE3    4  same as i -na-nc
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i -na-pd    73.8      121.40    SOURCE3    3  same as i -na-pc
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n -na-nc    69.6      119.85    SOURCE3    4   1.3529   1.6156
n -na-nd    69.6      119.85    SOURCE3    4  same as n -na-nc
n -na-os    72.3      104.71    SOURCE3    1   0.0000   0.0000
n -na-p2    78.5      121.35    SOURCE0    1                  
n -na-pc    79.3      120.64    SOURCE3    3   1.9015   2.0168
n -na-pd    79.3      120.64    SOURCE3    3  same as n -na-pc
n -na-ss    63.8      116.10    SOURCE3    1   0.0000   0.0000
n2-na-n2    68.6      116.71    SOURCE0    1                  
n2-na-nc    68.9      119.96    SOURCE3    4   3.7508   4.5041
n2-na-nd    68.9      119.96    SOURCE3    4  same as n2-na-nc
n2-na-os    69.6      111.53    SOURCE3    1   0.0000   0.0000
n2-na-p2    77.1      124.88    SOURCE0    1                  
n2-na-pc    78.2      123.18    SOURCE3    3   4.5205   4.7947
n2-na-pd    78.2      123.18    SOURCE3    3  same as n2-na-pc
n2-na-ss    61.4      124.64    SOURCE3    1   0.0000   0.0000
n3-na-n3    65.8      124.00    SOURCE0    1                  
n4-na-n4    68.6      111.70    SOURCE0    1                  
n4-na-nc    69.1      116.44    SOURCE3    4   3.4363   3.6604
n4-na-nd    69.1      116.44    SOURCE3    4  same as n4-na-nc
n4-na-os    71.6      102.97    SOURCE3    1   0.0000   0.0000
n4-na-p2    77.0      123.56    SOURCE0    1                  
n4-na-pc    78.1      121.98    SOURCE3    3   4.2317   4.4884
n4-na-pd    78.1      121.98    SOURCE3    3  same as n4-na-pc
na-na-na    66.8      123.60    SOURCE0    1                  
na-na-nc    69.1      119.64    SOURCE3    4   1.4391   1.6920
na-na-nd    69.1      119.64    SOURCE3    4  same as na-na-nc
na-na-os    70.2      109.47    SOURCE3    1   0.0000   0.0000
na-na-p2    78.1      121.72    SOURCE0    1                  
na-na-pc    78.9      120.91    SOURCE3    3   2.1716   2.3033
na-na-pd    78.9      120.91    SOURCE3    3  same as na-na-pc
na-na-ss    63.5      116.50    SOURCE3    1   0.0000   0.0000
nc-na-nc    71.2      117.08    SOURCE3   31   1.3370   1.8121
nd-na-nd    71.2      117.08    SOURCE3   31   1.3370   1.8121
nc-na-nh    68.8      120.55    SOURCE3    8   0.9372   1.1436
nd-na-nh    68.8      120.55    SOURCE3    8  same as nc-na-nh
nc-na-no    68.2      119.15    SOURCE3    4   1.3563   1.6049
nd-na-no    68.2      119.15    SOURCE3    4  same as nc-na-no
nc-na-o     72.0      122.79    SOURCE3    6   0.9658   1.3154
nd-na-o     72.0      122.79    SOURCE3    6  same as nc-na-o 
nc-na-oh    69.7      119.22    SOURCE3    4   1.4515   1.7201
nd-na-oh    69.7      119.22    SOURCE3    4  same as nc-na-oh
nc-na-os    68.3      119.65    SOURCE3    4   1.2975   1.5019
nd-na-os    68.3      119.65    SOURCE3    4  same as nc-na-os
nc-na-p2    79.2      119.99    SOURCE3    4   3.1175   3.6009
nd-na-p2    79.2      119.99    SOURCE3    4  same as nc-na-p2
nc-na-p3    78.7      120.07    SOURCE3    4   3.2166   3.7188
nd-na-p3    78.7      120.07    SOURCE3    4  same as nc-na-p3
nc-na-p4    86.2      119.77    SOURCE3    3   0.3532   0.3747
nd-na-p4    86.2      119.77    SOURCE3    3  same as nc-na-p4
nc-na-p5    80.8      118.95    SOURCE3    4   2.8603   3.1194
nd-na-p5    80.8      118.95    SOURCE3    4  same as nc-na-p5
nc-na-pc    80.3      118.66    SOURCE3   27   1.2284   1.5082
nd-na-pd    80.3      118.66    SOURCE3   27  same as nc-na-pc
nc-na-s     61.6      122.26    SOURCE3    4   0.7754   0.9173
nd-na-s     61.6      122.26    SOURCE3    4  same as nc-na-s 
nc-na-s4    61.5      119.20    SOURCE3    4   1.9615   2.3841
nd-na-s4    61.5      119.20    SOURCE3    4  same as nc-na-s4
nc-na-s6    63.4      119.24    SOURCE3    4   1.8561   2.2262
nd-na-s6    63.4      119.24    SOURCE3    4  same as nc-na-s6
nc-na-sh    63.3      120.50    SOURCE3    4   1.2479   1.5016
nd-na-sh    63.3      120.50    SOURCE3    4  same as nc-na-sh
nc-na-ss    62.9      120.50    SOURCE3    4   1.2895   1.5615
nd-na-ss    62.9      120.50    SOURCE3    4  same as nc-na-ss
nh-na-nh    66.8      123.60    SOURCE0    1                  
nh-na-os    69.6      111.37    SOURCE3    1   0.0000   0.0000
nh-na-p2    78.3      120.86    SOURCE0    1                  
nh-na-pc    79.1      120.38    SOURCE3    6   1.2708   1.3513
nh-na-pd    79.1      120.38    SOURCE3    6  same as nh-na-pc
nh-na-ss    64.7      112.35    SOURCE3    2   5.2951   5.2951
no-na-no    65.2      122.80    SOURCE0    1                  
no-na-os    70.3      106.55    SOURCE3    1   0.0000   0.0000
no-na-pc    78.6      120.11    SOURCE3    3   1.9631   2.0821
no-na-pd    78.6      120.11    SOURCE3    3  same as no-na-pc
no-na-ss    63.5      114.95    SOURCE3    1   0.0000   0.0000
o -na-o     74.0      126.20    SOURCE0    1                  
o -na-os    70.8      118.39    SOURCE3    1   0.0000   0.0000
o -na-p2    79.5      122.80    SOURCE0    1                  
o -na-pc    80.4      122.34    SOURCE3    3   1.2169   1.2908
o -na-pd    80.4      122.34    SOURCE3    3  same as o -na-pc
oh-na-oh    68.1      122.20    SOURCE0    1                  
oh-na-p2    78.9      120.76    SOURCE0    1                  
oh-na-pc    79.7      119.99    SOURCE3    3   2.0491   2.1734
oh-na-pd    79.7      119.99    SOURCE3    3  same as oh-na-pc
oh-na-ss    64.9      113.04    SOURCE3    1   0.0000   0.0000
os-na-os    71.3      104.45    SOURCE3    2   0.0983   0.0983
os-na-p2    79.2      117.86    SOURCE3    1   0.0000   0.0000
os-na-p3    83.6      104.70    SOURCE3    1   0.0000   0.0000
os-na-p5    82.6      111.41    SOURCE3    1   0.0000   0.0000
os-na-pc    79.1      119.91    SOURCE3    3   1.7915   1.9002
os-na-pd    79.1      119.91    SOURCE3    3  same as os-na-pc
os-na-s4    64.8      105.88    SOURCE3    2   0.0000   0.0000
os-na-s6    64.8      112.00    SOURCE3    2   0.0000   0.0000
os-na-ss    65.3      109.64    SOURCE3    3   3.9028   4.1395
p2-na-p2    96.6      120.91    SOURCE0    1                  
p2-na-p3    94.7      124.80    SOURCE0    1                  
p2-na-p5    96.3      123.99    SOURCE0    1                  
p2-na-pc    97.2      120.72    SOURCE3    3   0.2270   0.2407
p2-na-pd    97.2      120.72    SOURCE3    3  same as p2-na-pc
p2-na-s     75.7      121.85    SOURCE0    1                  
p2-na-s4    74.9      122.47    SOURCE0    1                  
p2-na-s6    76.3      122.50    SOURCE0    1                  
p2-na-sh    76.7      121.75    SOURCE0    1                  
p2-na-ss    76.4      121.88    SOURCE0    1                  
p3-na-p3    93.7      126.60    SOURCE0    1                  
p3-na-pc    95.8      123.32    SOURCE3    3   3.9391   4.1781
p3-na-pd    95.8      123.32    SOURCE3    3  same as p3-na-pc
p5-na-p5    97.1      124.60    SOURCE0    1                  
p5-na-pc    97.3      122.69    SOURCE3    3   3.4637   3.6738
p5-na-pd    97.3      122.69    SOURCE3    3  same as p5-na-pc
p5-na-ss    78.2      118.52    SOURCE3    1   0.0000   0.0000
pc-na-pc    97.6      120.78    SOURCE3   27   1.2682   1.6457
pd-na-pd    97.6      120.78    SOURCE3   27  same as pc-na-pc
pc-na-s     76.2      121.47    SOURCE3    3   1.0058   1.0668
pd-na-s     76.2      121.47    SOURCE3    3  same as pc-na-s 
pc-na-s4    75.5      121.51    SOURCE3    3   2.5684   2.7242
pd-na-s4    75.5      121.51    SOURCE3    3  same as pc-na-s4
pc-na-s6    77.0      121.55    SOURCE3    3   2.5517   2.7065
pd-na-s6    77.0      121.55    SOURCE3    3  same as pc-na-s6
pc-na-sh    77.3      121.08    SOURCE3    3   1.7859   1.8942
pd-na-sh    77.3      121.08    SOURCE3    3  same as pc-na-sh
pc-na-ss    77.0      121.20    SOURCE3    3   1.8191   1.9295
pd-na-ss    77.0      121.20    SOURCE3    3  same as pc-na-ss
py-na-py   122.7       78.25    SOURCE3    1   0.0000   0.0000
s -na-s     58.5      126.00    SOURCE0    1                  
s -na-ss    62.5      112.49    SOURCE3    1   0.0000   0.0000
s4-na-s4    58.1      124.20    SOURCE0    1                  
s4-na-s6    62.0      112.86    SOURCE0    1                  
s4-na-ss    62.2      111.92    SOURCE3    1   0.0000   0.0000
s6-na-s6    60.5      123.20    SOURCE0    1                  
s6-na-ss    61.4      119.10    SOURCE3    1   0.0000   0.0000
sh-na-sh    60.4      124.60    SOURCE0    1                  
sh-na-ss    61.6      118.79    SOURCE3    1   0.0000   0.0000
ss-na-ss    62.9      113.24    SOURCE3    2   6.6084   6.6084
sy-na-sy    60.5      123.20    SOURCE0    1                  
ca-nb-ca    68.6      115.86    SOURCE3   46   0.9817   1.1645
ca-nb-cp    68.0      117.04    SOURCE3    2   0.0000   0.0000
ca-nb-cq    68.0      117.04    SOURCE3    2   0.0000   0.0000
ca-nb-nb    69.4      118.89    SOURCE3   10   0.4394   0.6031
nb-nb-nb    70.4      121.04    SOURCE3    1   0.0000   0.0000
c -nc-ca    66.6      120.66    SOURCE0    1                  
c -nd-ca    66.6      120.66    SOURCE0    1  same as c -nc-ca
c -nc-cd    67.0      119.25    SOURCE3    2   1.4095   1.4095
c -nd-cc    67.0      119.25    SOURCE3    2  same as c -nc-cd
c3-nc-cd    67.6      109.51    SOURCE3    9   5.0602   5.4142
c3-nd-cc    67.6      109.51    SOURCE3    9  same as c3-nc-cd
ca-nc-ca    70.7      109.95    SOURCE0    1                  
ca-nd-ca    70.7      109.95    SOURCE0    1  same as ca-nc-ca
ca-nc-cc    71.1      108.82    SOURCE3   11   4.2211   5.0835
ca-nd-cc    71.1      108.82    SOURCE3   11   4.2211   5.0835 added by eajfpeter
ca-nc-cd    71.1      108.82    SOURCE3   11   4.2211   5.0835 
ca-nd-cd    71.1      108.82    SOURCE3   11   4.2211   5.0835 added by eajfpeter
ca-nc-n     73.8      104.69    SOURCE0    1                  
ca-nd-n     73.8      104.69    SOURCE0    1  same as ca-nc-n 
ca-nc-na    74.1      104.16    SOURCE0    1                  
ca-nd-na    74.1      104.16    SOURCE0    1  same as ca-nc-na
ca-nc-os    73.1      104.34    SOURCE3    1   0.0000   0.0000
ca-nd-os    73.1      104.34    SOURCE3    1  same as ca-nc-os
ca-nc-ss    67.8      116.29    SOURCE0    1                  
ca-nd-ss    67.8      116.29    SOURCE0    1  same as ca-nc-ss
cc-nc-cc    68.6      110.19    SOURCE3    1   0.0000   0.0000
cd-nd-cd    68.6      110.19    SOURCE3    1  same as cc-nc-cc
cc-nc-cd    70.5      107.47    SOURCE3   26   4.9214   5.4053
cc-nd-cd    70.5      107.47    SOURCE3   26   4.9214   5.4053
cc-nc-na    73.4      102.97    SOURCE3    1   0.0000   0.0000
cd-nd-na    73.4      102.97    SOURCE3    1  same as cc-nc-na
cc-nc-nd    72.5      107.94    SOURCE3    6   1.2473   1.4052
cd-nd-nc    72.5      107.94    SOURCE3    6   1.2473   1.4052
cd-nc-n     74.0      104.15    SOURCE3    4   1.8118   2.1512
cc-nd-n     74.0      104.15    SOURCE3    4  same as cd-nc-n 
cd-nc-na    74.2      103.73    SOURCE3  122   1.9430   2.3292
cc-nd-na    74.2      103.73    SOURCE3  122   1.9430   2.3292
cd-nc-nc    71.4      109.51    SOURCE3   15   3.8384   5.1636
cc-nd-nd    71.4      109.51    SOURCE3   15   3.8384   5.1636
cd-nc-os    72.2      106.99    SOURCE3   10   4.4186   4.6698
cc-nd-os    72.2      106.99    SOURCE3   10   4.4186   4.6698
cd-nc-ss    70.3      108.50    SOURCE3    4   0.6893   0.7311
cc-nd-ss    70.3      108.50    SOURCE3    4   0.6893   0.7311
na-nc-nd    76.0      105.47    SOURCE3    6   0.4926   0.6349
na-nd-nc    76.0      105.47    SOURCE3    6   0.4926   0.6349
nd-nc-os    74.4      107.22    SOURCE3    3   0.4201   0.4707
nc-nd-os    74.4      107.22    SOURCE3    3  same as nd-nc-os
nc-nd-nd    73.2      111.15    SOURCE3    3   0.4213   0.4528
nc-nc-nd    73.2      111.15    SOURCE3    3  same as nc-nd-nd
c -ne-c2    67.4      118.53    SOURCE3    3   3.0224   3.2058
c -nf-c2    67.4      118.53    SOURCE3    3  same as c -ne-c2
c1-ne-ca    62.9      137.74    SOURCE3    1   0.0000   0.0000
c1-nf-ca    62.9      137.74    SOURCE3    1  same as c1-ne-ca
c1-ne-cg    64.4      140.00    SOURCE2    1   0.0000   0.0000
c1-nf-ch    64.4      140.00    SOURCE2    1  same as c1-ne-cg
c2-ne-ca    66.7      118.67    SOURCE3    2   0.7082   0.7082
c2-nf-ca    66.7      118.67    SOURCE3    2  same as c2-ne-ca
c2-ne-ce    67.3      118.17    SOURCE3    3   1.1667   1.2374
c2-nf-cf    67.3      118.17    SOURCE3    3  same as c2-ne-ce
c2-ne-n2    74.6      113.31    SOURCE0    1                  
c2-nf-n2    74.6      113.31    SOURCE0    1  same as c2-ne-n2
c2-ne-ne    69.2      110.86    SOURCE3    7   3.2451   4.5874
c2-nf-nf    69.2      110.86    SOURCE3    7  same as c2-ne-ne
c2-ne-p2    80.8      134.03    SOURCE0    1                  
c2-nf-p2    80.8      134.03    SOURCE0    1  same as c2-ne-p2
c2-ne-pe    79.2      120.52    SOURCE3    8   6.9715   8.1381
c2-nf-pf    79.2      120.52    SOURCE3    8  same as c2-ne-pe
c2-ne-px    80.6      117.75    SOURCE3    5   0.8192   0.8581
c2-nf-px    80.6      117.75    SOURCE3    5  same as c2-ne-px
c2-ne-py    80.1      117.04    SOURCE3    3   1.3574   1.4398
c2-nf-py    80.1      117.04    SOURCE3    3  same as c2-ne-py
c2-ne-sx    61.0      111.98    SOURCE3    3   0.3856   0.4090
c2-nf-sx    61.0      111.98    SOURCE3    3  same as c2-ne-sx
c2-ne-sy    62.9      114.81    SOURCE3    3   1.2186   1.2925
c2-nf-sy    62.9      114.81    SOURCE3    3  same as c2-ne-sy
ca-ne-n2    70.0      113.11    SOURCE3    2   0.3839   0.3839
ca-nf-n2    70.0      113.11    SOURCE3    2  same as ca-ne-n2
ca-ne-nf    69.9      114.72    SOURCE3    2   0.0000   0.0000
ca-nf-ne    69.9      114.72    SOURCE3    2   0.0000   0.0000
ca-ne-o     71.1      113.96    SOURCE3    3   0.9256   1.1253
ca-nf-o     71.1      113.96    SOURCE3    3  same as ca-ne-o 
ca-ne-p2    83.1      118.09    SOURCE3    1   0.0000   0.0000
ca-nf-p2    83.1      118.09    SOURCE3    1  same as ca-ne-p2
ca-ne-s     65.8      120.11    SOURCE3    1   0.0000   0.0000
ca-nf-s     65.8      120.11    SOURCE3    1  same as ca-ne-s 
ce-ne-n2    71.2      111.19    SOURCE3    1   0.0000   0.0000
cf-nf-n2    71.2      111.19    SOURCE3    1  same as ce-ne-n2
ce-ne-o     72.3      112.16    SOURCE3    1   0.0000   0.0000
cf-nf-o     72.3      112.16    SOURCE3    1  same as ce-ne-o 
ce-ne-p2    83.8      117.02    SOURCE3    1   0.0000   0.0000
cf-nf-p2    83.8      117.02    SOURCE3    1  same as ce-ne-p2
ce-ne-s     67.1      116.28    SOURCE3    1   0.0000   0.0000
cf-nf-s     67.1      116.28    SOURCE3    1  same as ce-ne-s 
cg-ne-n1    70.6      120.20    SOURCE2    1   0.0000   0.0000
ch-nf-n1    70.6      120.20    SOURCE2    1  same as cg-ne-n1
cg-ne-n2    72.0      113.39    SOURCE3    1   0.0000   0.0000
ch-nf-n2    72.0      113.39    SOURCE3    1  same as cg-ne-n2
cg-ne-o     73.2      114.70    SOURCE2    1   0.0000   0.0000
ch-nf-o     73.2      114.70    SOURCE2    1  same as cg-ne-o 
cg-ne-p2    84.0      119.57    SOURCE3    1   0.0000   0.0000
ch-nf-p2    84.0      119.57    SOURCE3    1  same as cg-ne-p2
cg-ne-s     67.7      117.70    SOURCE3    1   0.0000   0.0000
ch-nf-s     67.7      117.70    SOURCE3    1  same as cg-ne-s 
n2-ne-n2    78.6      107.22    SOURCE0    1                  
n2-nf-n2    78.6      107.22    SOURCE0    1  same as n2-ne-n2
n2-ne-ne    70.9      110.72    SOURCE3    9   5.6539   6.1488
n2-nf-nf    70.9      110.72    SOURCE3    9  same as n2-ne-ne
n2-ne-o     78.1      114.10    SOURCE3    1   0.0000   0.0000
n2-nf-o     78.1      114.10    SOURCE3    1  same as n2-ne-o 
n2-ne-p2    91.6      109.66    SOURCE0    1                  
n2-nf-p2    91.6      109.66    SOURCE0    1  same as n2-ne-p2
n2-ne-pe    84.2      112.15    SOURCE3    7   5.8874   6.5273
n2-nf-pf    84.2      112.15    SOURCE3    7  same as n2-ne-pe
n2-ne-px    83.2      115.97    SOURCE3    3   1.8719   1.9854
n2-nf-px    83.2      115.97    SOURCE3    3  same as n2-ne-px
n2-ne-py    82.9      114.60    SOURCE3    3   2.7587   2.9261
n2-nf-py    82.9      114.60    SOURCE3    3  same as n2-ne-py
n2-ne-s     71.3      115.90    SOURCE3    1   0.0000   0.0000
n2-nf-s     71.3      115.90    SOURCE3    1  same as n2-ne-s 
n2-ne-sx    63.8      107.29    SOURCE3    1   0.0000   0.0000
n2-nf-sx    63.8      107.29    SOURCE3    1  same as n2-ne-sx
n2-ne-sy    65.5      111.21    SOURCE3    1   0.0000   0.0000
n2-nf-sy    65.5      111.21    SOURCE3    1  same as n2-ne-sy
ne-ne-o     72.3      110.45    SOURCE3   10   1.5341   1.8535
nf-nf-o     72.3      110.45    SOURCE3   10  same as ne-ne-o 
ne-ne-p2    85.3      114.39    SOURCE3    6   3.7554   4.0528
nf-nf-p2    85.3      114.39    SOURCE3    6  same as ne-ne-p2
ne-ne-s     67.6      115.95    SOURCE3    6   3.1034   3.4604
nf-nf-s     67.6      115.95    SOURCE3    6  same as ne-ne-s 
o -ne-o     76.9      124.09    SOURCE3    2   8.7534   8.7534
o -nf-o     76.9      124.09    SOURCE3    2  same as o -ne-o 
o -ne-pe    78.3      132.32    SOURCE3   11  22.7306  23.9559
o -nf-pf    78.3      132.32    SOURCE3   11  same as o -ne-pe
o -ne-px    86.1      110.62    SOURCE3    1   0.0000   0.0000
o -nf-px    86.1      110.62    SOURCE3    1  same as o -ne-px
o -ne-py    85.2      110.79    SOURCE3    4   1.6818   1.6818
o -nf-py    85.2      110.79    SOURCE3    4  same as o -ne-py
o -ne-s     72.0      117.19    SOURCE3    2   0.0225   0.0225
o -nf-s     72.0      117.19    SOURCE3    2  same as o -ne-s 
o -ne-sx    63.8      108.92    SOURCE3    1   0.0000   0.0000
o -nf-sx    63.8      108.92    SOURCE3    1  same as o -ne-sx
o -ne-sy    66.1      111.34    SOURCE3    1   0.0000   0.0000
o -nf-sy    66.1      111.34    SOURCE3    1  same as o -ne-sy
p2-ne-pe   104.6      116.81    SOURCE3    1   0.0000   0.0000
p2-nf-pf   104.6      116.81    SOURCE3    1  same as p2-ne-pe
p2-ne-px   100.1      128.35    SOURCE3    1   0.0000   0.0000
p2-nf-px   100.1      128.35    SOURCE3    1  same as p2-ne-px
p2-ne-py   101.4      123.47    SOURCE3    1   0.0000   0.0000
p2-nf-py   101.4      123.47    SOURCE3    1  same as p2-ne-py
p2-ne-sx    80.5      112.12    SOURCE3    1   0.0000   0.0000
p2-nf-sx    80.5      112.12    SOURCE3    1  same as p2-ne-sx
p2-ne-sy    81.8      115.73    SOURCE3    1   0.0000   0.0000
p2-nf-sy    81.8      115.73    SOURCE3    1  same as p2-ne-sy
pe-ne-s     83.5      115.73    SOURCE3    1   0.0000   0.0000
pf-nf-s     83.5      115.73    SOURCE3    1  same as pe-ne-s 
px-ne-s     78.5      131.84    SOURCE3    1   0.0000   0.0000
px-nf-s     78.5      131.84    SOURCE3    1  same as px-ne-s 
py-ne-s     83.1      116.18    SOURCE3    4   3.7135   3.7135
py-nf-s     83.1      116.18    SOURCE3    4  same as py-ne-s 
s -ne-s     68.6      120.87    SOURCE3    1   0.0000   0.0000
s -nf-s     68.6      120.87    SOURCE3    1  same as s -ne-s 
s -ne-sx    63.7      112.96    SOURCE3    1   0.0000   0.0000
s -nf-sx    63.7      112.96    SOURCE3    1  same as s -ne-sx
s -ne-sy    63.9      119.63    SOURCE3    1   0.0000   0.0000
s -nf-sy    63.9      119.63    SOURCE3    1  same as s -ne-sy
br-nh-br    67.1      106.27    SOURCE0    1                  
br-nh-ca    62.0      111.88    SOURCE3    1   0.0000   0.0000
br-nh-hn    42.1      101.56    SOURCE3    1   0.0000   0.0000
c -nh-c     67.0      119.57    SOURCE0    1                  
c -nh-ca    65.6      123.57    SOURCE0    1                  
c -nh-hn    49.5      115.73    SOURCE0    1                  
c -nh-n4    68.0      111.35    SOURCE0    1                  
c1-nh-c1    67.7      116.98    SOURCE3    1   0.0000   0.0000
c1-nh-ca    65.9      122.36    SOURCE3    3   1.1328   1.2016
c1-nh-hn    49.0      118.07    SOURCE3    1   0.0000   0.0000
c2-nh-c2    65.5      124.69    SOURCE3    1   0.0000   0.0000
c2-nh-c3    63.2      123.71    SOURCE3    8   2.9758   3.5348
c2-nh-ca    65.5      123.66    SOURCE3    3   0.9054   0.9603
c2-nh-hn    49.0      117.94    SOURCE3   63   3.2395   3.5550
c3-nh-c3    63.5      114.54    SOURCE3    4   4.3647   5.3186
c3-nh-ca    64.6      117.77    SOURCE3    8   1.6597   1.7521
c3-nh-cc    63.7      121.18    SOURCE3    1   0.0000   0.0000
c3-nh-cd    63.7      121.18    SOURCE3    1  same as c3-nh-cc
c3-nh-hn    46.5      114.95    SOURCE3   19   1.8868   2.4787
c3-nh-n2    67.9      112.35    SOURCE3    9   3.0433   4.0058
c3-nh-p2    77.1      123.35    SOURCE3    1   0.0000   0.0000
ca-nh-ca    64.3      127.46    SOURCE3    2   0.0002   0.0002
ca-nh-cl    57.7      113.15    SOURCE3    1   0.0000   0.0000
ca-nh-f     67.9      106.09    SOURCE3    3   1.0050   1.0660
ca-nh-hn    49.6      113.79    SOURCE3   94   2.6056   3.1958
ca-nh-i     55.5      117.83    SOURCE3    1   0.0000   0.0000
ca-nh-n     68.8      112.95    SOURCE3    4   0.9096   1.0790
ca-nh-n2    68.1      120.05    SOURCE3    8   2.5677   2.6934
ca-nh-n3    68.2      114.21    SOURCE3    6   1.6106   2.2412
ca-nh-n4    68.6      108.94    SOURCE3    5   0.6400   0.6562
ca-nh-na    68.6      114.54    SOURCE3    8   0.6124   0.7807
ca-nh-nh    68.5      114.87    SOURCE3    6   2.0206   2.1432
ca-nh-no    67.3      113.92    SOURCE3    4   2.5876   2.9561
ca-nh-o     69.6      121.92    SOURCE3    2   3.9630   3.9630
ca-nh-oh    68.5      112.80    SOURCE3    1   0.0000   0.0000
ca-nh-os    69.3      110.17    SOURCE3    3   0.6080   0.6448
ca-nh-p2    78.0      125.27    SOURCE3    8   3.8796   5.1798
ca-nh-p3    76.1      125.70    SOURCE3    3   5.4491   5.7796
ca-nh-p4    77.4      124.01    SOURCE3    3   2.4334   2.5810
ca-nh-p5    78.2      125.61    SOURCE3    3   0.4984   0.5287
ca-nh-s     59.4      122.54    SOURCE3    3   2.5457   2.7001
ca-nh-s4    62.1      115.62    SOURCE3    3   0.3238   0.3434
ca-nh-s6    63.7      115.88    SOURCE3    3   0.6984   0.7407
ca-nh-sh    61.8      121.41    SOURCE3    1   0.0000   0.0000
ca-nh-ss    61.8      121.50    SOURCE3    3   2.4754   2.6255
ca-nh-sy    64.0      117.74    SOURCE3    1   0.0000   0.0000
cc-nh-hn    48.9      117.16    SOURCE3   11   2.3900   2.6137
cd-nh-hn    48.9      117.16    SOURCE3   11   2.3900   2.6137
ce-nh-hn    50.1      114.73    SOURCE3    1   0.0000   0.0000
cf-nh-hn    50.1      114.73    SOURCE3    1  same as ce-nh-hn
ce-nh-o     68.2      129.43    SOURCE3    1   0.0000   0.0000
cf-nh-o     68.2      129.43    SOURCE3    1  same as ce-nh-o 
cl-nh-cl    54.4      106.60    SOURCE0    1                  
cl-nh-hn    40.1      104.14    SOURCE3    1   0.0000   0.0000
f -nh-f     66.9      101.70    SOURCE3    1   0.0000   0.0000
f -nh-hn    49.8      101.23    SOURCE3    1   0.0000   0.0000
hn-nh-hn    40.1      114.43    SOURCE3   56   3.1626   3.8013
hn-nh-i     36.5      107.57    SOURCE3    1   0.0000   0.0000
hn-nh-n     51.1      105.95    SOURCE3    4   0.4635   0.5421
hn-nh-n2    50.7      115.14    SOURCE3   21   2.5438   3.0032
hn-nh-n3    50.1      109.12    SOURCE3    5   2.1577   2.3680
hn-nh-n4    49.7      104.40    SOURCE3    3   0.4767   0.5056
hn-nh-na    50.9      107.91    SOURCE3   26   1.2007   1.5528
hn-nh-nh    50.9      108.08    SOURCE3    4   3.3278   3.3278
hn-nh-no    49.9      104.71    SOURCE3    2   1.4480   1.4480
hn-nh-o     53.0      116.45    SOURCE3    2   0.6063   0.6063
hn-nh-oh    51.1      103.15    SOURCE3    1   0.0000   0.0000
hn-nh-os    50.7      104.76    SOURCE3    3   0.4604   0.4883
hn-nh-p2    54.4      118.18    SOURCE3   21   3.2394   3.6927
hn-nh-p3    53.1      116.19    SOURCE3    3   2.8792   3.0539
hn-nh-p4    54.7      112.60    SOURCE3    3   0.7766   0.8237
hn-nh-p5    55.3      115.26    SOURCE3    3   0.8644   0.9168
hn-nh-s     40.8      114.37    SOURCE3    1   0.0000   0.0000
hn-nh-s4    43.1      107.48    SOURCE3    3   1.3162   1.3960
hn-nh-s6    44.8      106.95    SOURCE3    3   0.5772   0.6122
hn-nh-sh    43.3      112.25    SOURCE3    1   0.0000   0.0000
hn-nh-ss    43.0      113.89    SOURCE3    3   1.3228   1.4030
hn-nh-sy    45.2      109.10    SOURCE3    1   0.0000   0.0000
i -nh-i     59.8      115.82    SOURCE0    1                  
n -nh-o     71.8      115.63    SOURCE0    1                  
n2-nh-n2    70.8      117.50    SOURCE3    2   1.1907   1.1907
n2-nh-n3    69.6      115.54    SOURCE3    1   0.0000   0.0000
n2-nh-o     70.4      126.06    SOURCE3    1   0.0000   0.0000
n3-nh-n3    69.5      110.98    SOURCE3    1   0.0000   0.0000
n4-nh-n4    68.2      108.36    SOURCE3    1   0.0000   0.0000
na-nh-na    70.1      112.01    SOURCE3    1   0.0000   0.0000
nh-nh-nh    70.1      112.23    SOURCE3    1   0.0000   0.0000
no-nh-no    68.6      108.55    SOURCE3    1   0.0000   0.0000
o -nh-o     72.2      128.06    SOURCE0    1                  
oh-nh-oh    70.9      106.27    SOURCE0    1                  
os-nh-os    71.2      105.27    SOURCE0    1                  
p2-nh-p2    98.1      127.33    SOURCE3    2   2.7857   2.7857
p3-nh-p3    96.0      125.08    SOURCE0    1                  
p5-nh-p5   104.7      112.76    SOURCE0    1                  
s -nh-s     59.7      118.73    SOURCE3    1   0.0000   0.0000
s4-nh-s4    62.6      112.39    SOURCE0    1                  
s6-nh-s6    62.5      120.27    SOURCE0    1                  
sh-nh-sh    62.3      119.00    SOURCE0    1                  
ss-nh-ss    62.2      119.25    SOURCE0    1                  
br-no-o     58.5      113.19    SOURCE3    2   0.0000   0.0000
c -no-o     67.1      115.26    SOURCE0    1                  
c1-no-o     71.3      116.63    SOURCE3    6   0.0000   0.0000
c2-no-o     69.3      116.87    SOURCE3    8   0.4199   0.4200
c3-no-o     67.0      116.56    SOURCE3    6   0.3733   0.3959
ca-no-o     68.7      118.10    SOURCE3   10   0.8958   1.1524
cl-no-o     57.3      115.08    SOURCE3    2   0.0000   0.0000
hn-no-o     55.3      115.49    SOURCE3    2   0.0000   0.0000
i -no-o     54.6      116.31    SOURCE3    2   0.0000   0.0000
n -no-o     71.7      115.41    SOURCE3    8   0.3612   0.3748
n2-no-o     65.8      115.10    SOURCE2    2   2.4000   2.4000
n3-no-o     72.0      115.56    SOURCE3    6   0.6060   0.6427
n4-no-o     72.9      109.00    SOURCE3    2   0.0000   0.0000
na-no-o     72.2      115.49    SOURCE3   18   0.4677   0.5640
nh-no-o     71.6      115.71    SOURCE3    8   0.4808   0.4811
no-no-o     59.9      112.38    SOURCE3    4   0.0000   0.0000
o -no-o     76.4      127.55    SOURCE3   89   2.7577   3.8475
o -no-oh    74.1      114.70    SOURCE3    2   0.0000   0.0000
o -no-os    71.8      114.01    SOURCE3    8   0.9760   0.9778
o -no-p2    82.1      117.38    SOURCE3   20   0.6173   0.8083
o -no-p3    77.7      116.78    SOURCE3    6   0.4648   0.4929
o -no-p4    76.7      116.64    SOURCE3    6   0.0084   0.0089
o -no-p5    78.2      116.69    SOURCE3    8   0.4507   0.4507
o -no-s     64.0      119.81    SOURCE3    4   0.0042   0.0042
o -no-s4    57.1      114.49    SOURCE3    6   0.5349   0.5674
o -no-s6    57.8      114.39    SOURCE3    6   0.7836   0.8311
o -no-sh    62.9      116.10    SOURCE3    2   0.0000   0.0000
o -no-ss    62.3      115.58    SOURCE3    6   0.5525   0.5860
br-oh-ho    42.2      101.60    SOURCE3    1   0.0000   0.0000
c -oh-ho    51.2      107.37    SOURCE3   34   1.4300   1.6830
c1-oh-ho    50.2      108.76    SOURCE3    1   0.0000   0.0000
c2-oh-ho    49.9      108.98    SOURCE3    6   1.6080   2.2379
c3-oh-ho    47.1      108.16    SOURCE3   42   1.1979   1.3034
ca-oh-ho    48.9      109.47    SOURCE3    7   0.9655   1.0405
cc-oh-ho    49.7      107.72    SOURCE3    3   1.0115   1.0115
cd-oh-ho    49.7      107.72    SOURCE3    3   1.0115   1.0115
cl-oh-ho    40.5      102.40    SOURCE2    1   0.0000   0.0000
cx-oh-ho    49.6      106.17    SOURCE3    3   0.0608   0.0644
cy-oh-ho    47.7      106.88    SOURCE3    2   0.0000   0.0000
f -oh-ho    48.5       96.80    SOURCE2    1   0.0000   0.0000
ho-oh-ho    41.9      104.80    SOURCE2    1   0.0000   0.0000
ho-oh-i     35.7      107.98    SOURCE3    2   0.0000   0.0000
ho-oh-n     50.5      101.03    SOURCE3    6   1.1335   1.4086
ho-oh-n2    50.6      102.74    SOURCE3    9   1.5684   2.1286
ho-oh-n3    50.6      102.33    SOURCE3    5   0.9483   1.2591
ho-oh-n4    49.4      106.63    SOURCE3    3   0.2612   0.2770
ho-oh-na    50.2      103.71    SOURCE3    9   1.0282   1.2590
ho-oh-nh    49.3      101.78    SOURCE3    1   0.0000   0.0000
ho-oh-no    50.3      102.17    SOURCE3    1   0.0000   0.0000
ho-oh-o     47.3      100.87    SOURCE0    1                  
ho-oh-oh    49.3       98.72    SOURCE3    2   0.0000   0.0000
ho-oh-os    49.4       98.77    SOURCE3    3   0.6106   0.6830
ho-oh-p2    55.9      109.45    SOURCE3    8   2.2353   3.3491
ho-oh-p3    53.8      110.64    SOURCE3    3   0.4894   0.5191
ho-oh-p4    55.3      110.19    SOURCE3    4   0.2049   0.2372
ho-oh-p5    55.9      110.14    SOURCE3   92   2.0406   3.8033
ho-oh-py    56.2      110.73    SOURCE3   79   1.5384   1.7835
ho-oh-s     40.9      100.15    SOURCE3    2   0.0000   0.0000
ho-oh-s4    43.6      106.31    SOURCE3    3   1.2438   1.3192
ho-oh-s6    45.5      109.20    SOURCE3   13   0.1484   0.1856
ho-oh-sh    43.0      106.24    SOURCE3    2   0.0661   0.0661
ho-oh-ss    43.1      107.06    SOURCE3    4   0.9702   0.9967
ho-oh-sy    44.7      106.11    SOURCE3    4   0.9258   1.1482
br-os-br    65.1      110.63    SOURCE3    1   0.0000   0.0000
c -os-c     64.0      122.65    SOURCE3    5   3.3752   3.5418
c -os-c2    68.2      106.90    SOURCE2    1   0.0000   0.0000
c -os-c3    63.6      115.14    SOURCE3   17   1.5416   1.8967
c -os-ca    64.6      117.61    SOURCE3    2   2.1561   2.1561
c -os-cc    64.2      119.62    SOURCE3    5   5.2421   6.0675
c -os-cd    64.2      119.62    SOURCE3    5   5.2421   6.0675
c -os-cy    70.9       91.10    SOURCE3    2   0.0155   0.0155
c -os-oh    66.2      110.50    SOURCE3    1   0.0000   0.0000
c -os-sy    61.9      113.49    SOURCE3    1   0.0000   0.0000
c1-os-c1    67.0      115.02    SOURCE3    1   0.0000   0.0000
c1-os-c3    64.5      113.39    SOURCE3    1   0.0000   0.0000
c2-os-c2    66.0      113.14    SOURCE3    6   1.9475   2.1932
c2-os-c3    64.2      112.09    SOURCE3    7   3.0925   4.1809
c2-os-ca    65.4      113.59    SOURCE3    1   0.0000   0.0000
c2-os-n2    64.9      118.13    SOURCE3    1   0.0000   0.0000
c2-os-na    68.2      103.85    SOURCE3    4   0.6297   0.6297
c2-os-os    68.3      102.77    SOURCE3    1   0.0000   0.0000
c2-os-ss    63.1      108.13    SOURCE3    1   0.0000   0.0000
c3-os-c3    62.1      113.41    SOURCE3   50   2.5452   3.0289
c3-os-ca    62.4      117.60    SOURCE3    8   2.5372   2.9174
c3-os-cc    63.1      115.18    SOURCE3    8   3.4925   3.8476
c3-os-cd    63.1      115.18    SOURCE3    8   3.4925   3.8476
c3-os-cl    56.2      110.50    SOURCE2    1   0.0000   0.0000
c3-os-i     54.9      113.70    SOURCE3    1   0.0000   0.0000
c3-os-n     65.3      108.57    SOURCE3    4   0.5159   0.6121
c3-os-n2    65.9      108.12    SOURCE3    7   0.2643   0.3048
c3-os-n3    65.3      107.69    SOURCE3    3   0.3554   0.3770
c3-os-n4    64.9      110.50    SOURCE3    3   0.5116   0.5426
c3-os-na    64.5      109.91    SOURCE3    9   1.1472   1.8268
c3-os-nc    64.8      112.73    SOURCE3    2   1.0358   1.0358
c3-os-nd    64.8      112.73    SOURCE3    2  same as c3-os-nc
c3-os-nh    65.4      107.26    SOURCE3    1   0.0000   0.0000
c3-os-no    63.3      111.47    SOURCE3    2   1.6956   1.6956
c3-os-o     65.6      103.00    SOURCE3    1   0.0000   0.0000
c3-os-oh    65.7      105.42    SOURCE3    2   0.8087   0.8087
c3-os-os    65.9      105.01    SOURCE3    7   0.5292   0.6328
c3-os-p2    80.2      115.47    SOURCE3    8   1.7016   2.6374
c3-os-p3    76.5      115.97    SOURCE3    3   0.3392   0.3597
c3-os-p4    77.6      117.48    SOURCE3    4   0.3849   0.3850
c3-os-p5    78.5      118.00    SOURCE3   31   1.0807   1.2882
c3-os-py    78.1      117.80    SOURCE3   16   0.9119   0.9654
c3-os-s     59.3      109.55    SOURCE3    1   0.0000   0.0000
c3-os-s4    61.3      111.50    SOURCE3    6   1.2743   1.4240
c3-os-s6    63.3      115.38    SOURCE3    2   2.2498   2.2498
c3-os-sh    61.7      112.82    SOURCE3    1   0.0000   0.0000
c3-os-ss    60.7      113.19    SOURCE3    3   0.2315   0.2455
ca-os-ca    63.6      118.96    SOURCE3    3   1.2676   1.4055
ca-os-cc    66.2      109.77    SOURCE3    6   3.8556   5.0326
ca-os-cd    66.2      109.77    SOURCE3    6   3.8556   5.0326
ca-os-n3    65.4      112.19    SOURCE3    1   0.0000   0.0000
ca-os-na    66.5      108.24    SOURCE3    1   0.0000   0.0000
ca-os-nc    66.1      113.68    SOURCE0    2                  
ca-os-nd    66.1      113.68    SOURCE0    2                  
cc-os-cc    66.5      109.17    SOURCE3   12   6.7381   7.2529
cd-os-cd    66.5      109.17    SOURCE3   12   6.7381   7.2529
cc-os-cd    62.7      122.99    SOURCE3    3   0.1438   0.1525
cc-os-na    65.5      111.66    SOURCE3   28   3.6412   4.1343
cd-os-na    65.5      111.66    SOURCE3   28   3.6412   4.1343
cc-os-nc    68.1      107.23    SOURCE3    6   2.1966   2.7507
cd-os-nd    68.1      107.23    SOURCE3    6   2.1966   2.7507
cc-os-os    66.3      108.47    SOURCE3    2   0.0000   0.0000
cd-os-os    66.3      108.47    SOURCE3    2  same as cc-os-os
cc-os-ss    59.9      119.59    SOURCE3    1   0.0000   0.0000
cd-os-ss    59.9      119.59    SOURCE3    1  same as cc-os-ss
cl-os-cl    52.3      110.76    SOURCE3    2   0.0000   0.0000
cx-os-cx    85.7       61.19    SOURCE3    2   0.0000   0.0000
cx-os-n     88.4       59.99    SOURCE3    1   0.0000   0.0000
cx-os-os    90.4       56.52    SOURCE3    2   0.0000   0.0000
cy-os-cy    67.4       93.40    SOURCE2    2   1.4000   1.4000
f -os-f     63.9      103.30    SOURCE2    1   0.0000   0.0000
f -os-os    63.9      109.50    SOURCE2    1   0.0000   0.0000
i -os-i     58.1      115.67    SOURCE3    1   0.0000   0.0000
n -os-n     67.2      108.31    SOURCE3    1   0.0000   0.0000
n2-os-n2    68.8      106.83    SOURCE3    1   0.0000   0.0000
n3-os-n3    67.8      104.88    SOURCE3    1   0.0000   0.0000
n4-os-n4    65.7      114.68    SOURCE3    1   0.0000   0.0000
na-os-na    66.1      109.59    SOURCE3    1   0.0000   0.0000
na-os-ss    64.7      104.34    SOURCE3    1   0.0000   0.0000
nc-os-nc    68.2      110.40    SOURCE2    1   0.0000   0.0000
nd-os-nd    68.2      110.40    SOURCE2    1  same as nc-os-nc
nc-os-ss    63.4      110.97    SOURCE3    1   0.0000   0.0000
nd-os-ss    63.4      110.97    SOURCE3    1  same as nc-os-ss
nh-os-nh    66.6      108.29    SOURCE3    1   0.0000   0.0000
no-os-no    64.0      111.86    SOURCE3    1   0.0000   0.0000
o -os-o     62.8      114.68    SOURCE3    1   0.0000   0.0000
p2-os-p2   103.6      120.02    SOURCE3    1   0.0000   0.0000
p2-os-p5   108.3      107.86    SOURCE3    1   0.0000   0.0000
p3-os-p3    96.2      121.22    SOURCE3    1   0.0000   0.0000
p3-os-py   105.1      105.58    SOURCE3    1   0.0000   0.0000
p5-os-p5    99.2      126.25    SOURCE3    1   0.0000   0.0000
s -os-s     57.0      118.08    SOURCE3    1   0.0000   0.0000
s4-os-s4    62.1      111.63    SOURCE3    1   0.0000   0.0000
s6-os-s6    64.8      119.07    SOURCE3    2   0.4318   0.4318
sh-os-sh    61.2      118.95    SOURCE3    1   0.0000   0.0000
ss-os-ss    60.8      115.64    SOURCE3    1   0.0000   0.0000
br-p2-br    40.7      108.60    SOURCE0    1                  
br-p2-c2    39.4      102.32    SOURCE3    2   0.0146   0.0146
br-p2-n2    40.4      103.33    SOURCE3    1   0.0000   0.0000
br-p2-o     39.4      110.87    SOURCE3    1   0.0000   0.0000
br-p2-p2    50.2      115.46    SOURCE3    4   6.8089   7.8622
br-p2-s     40.6      110.52    SOURCE3    1   0.0000   0.0000
c -p2-c     38.3       90.10    SOURCE0    1                  
c -p2-c2    38.9       97.30    SOURCE0    1                  
c1-p2-c1    39.2       99.04    SOURCE0    1                  
c1-p2-c2    39.8      101.29    SOURCE0    1                  
c1-p2-n2    41.4      101.79    SOURCE0    1                  
c1-p2-o     41.3      107.62    SOURCE0    1                  
c1-p2-p2    53.3       99.54    SOURCE0    1                  
c1-p2-s     41.0      105.90    SOURCE0    1                  
c2-p2-c2    40.4      104.50    SOURCE0    1                  
c2-p2-c3    38.6      101.90    SOURCE3    4   0.0911   0.1132
c2-p2-ca    38.8      101.95    SOURCE0    1                  
c2-p2-cl    35.6      102.72    SOURCE3    2   0.0000   0.0000
c2-p2-f     41.6      103.47    SOURCE3    2   0.0136   0.0136
c2-p2-hp    30.1       97.19    SOURCE3    3   0.0204   0.0216
c2-p2-i     33.9      101.94    SOURCE3    2   0.0368   0.0368
c2-p2-n     40.9      103.28    SOURCE3    4   2.8675   3.3113
c2-p2-n2    43.2       99.88    SOURCE0    1                  
c2-p2-n3    42.0      101.80    SOURCE0    1                  
c2-p2-n4    39.1       98.26    SOURCE3    6   0.1327   0.1522
c2-p2-na    40.5      103.99    SOURCE3    8   1.4375   1.6834
c2-p2-nh    41.2      105.17    SOURCE3    8   0.6846   0.8263
c2-p2-no    41.9       97.97    SOURCE3    3   0.3936   0.4175
c2-p2-o     41.5      115.16    SOURCE0    1                  
c2-p2-oh    42.5      102.89    SOURCE3    3   0.7723   0.8191
c2-p2-os    43.3      102.12    SOURCE3    4   0.7246   0.8783
c2-p2-p2    54.7       99.56    SOURCE0    1                  
c2-p2-p3    48.1       99.27    SOURCE3    4   1.1367   1.1590
c2-p2-p4    48.2       96.94    SOURCE0    1                  
c2-p2-p5    48.0       97.61    SOURCE0    1                  
c2-p2-s     42.2      105.53    SOURCE0    1                  
c2-p2-s4    38.3       95.15    SOURCE0    1                  
c2-p2-s6    38.3       95.51    SOURCE0    1                  
c2-p2-sh    40.2      101.49    SOURCE3    3   0.0053   0.0057
c2-p2-ss    40.2      101.81    SOURCE3    4   0.5882   0.5883
c3-p2-c3    37.4       99.30    SOURCE0    1                  
c3-p2-n2    40.3      100.82    SOURCE3    1   0.0000   0.0000
c3-p2-o     40.1      106.72    SOURCE3    1   0.0000   0.0000
c3-p2-os    40.7      101.34    SOURCE3    1   0.0000   0.0000
c3-p2-p2    51.8      100.48    SOURCE3    1   0.0000   0.0000
c3-p2-s     40.0      105.68    SOURCE3    1   0.0000   0.0000
ca-p2-ca    37.6       99.70    SOURCE0    1                  
ca-p2-n     41.7       89.97    SOURCE0    1                  
ca-p2-n2    40.5      100.82    SOURCE0    1                  
ca-p2-na    41.7       89.21    SOURCE0    1                  
ca-p2-o     40.3      106.88    SOURCE0    1                  
ca-p2-s     39.8      107.93    SOURCE0    1                  
ce-p2-o     40.6      107.44    SOURCE0    1                  
cf-p2-o     40.6      107.44    SOURCE0    1  same as ce-p2-o 
ce-p2-s     40.6      105.54    SOURCE0    1                  
cf-p2-s     40.6      105.54    SOURCE0    1  same as ce-p2-s 
cl-p2-cl    32.0      108.70    SOURCE0    1                  
cl-p2-n2    36.7      103.38    SOURCE3    1   0.0000   0.0000
cl-p2-o     36.0      110.57    SOURCE3    1   0.0000   0.0000
cl-p2-p2    47.8      103.11    SOURCE3    1   0.0000   0.0000
cl-p2-s     36.6      110.11    SOURCE3    1   0.0000   0.0000
f -p2-f     42.2      107.10    SOURCE0    1                  
f -p2-n2    43.6      103.57    SOURCE3    1   0.0000   0.0000
f -p2-o     43.8      110.61    SOURCE3    1   0.0000   0.0000
f -p2-p2    54.5      103.48    SOURCE3    1   0.0000   0.0000
f -p2-s     41.2      114.71    SOURCE3    2   5.2794   5.2794
hp-p2-hp    22.8       98.76    SOURCE0    1                  
hp-p2-n1    31.1       95.18    SOURCE3    2   1.5708   1.5708
hp-p2-n2    32.1       95.54    SOURCE3   19   3.3767   4.7352
hp-p2-ne    31.9      100.10    SOURCE3   14   5.3381   6.1290
hp-p2-nf    31.9      100.10    SOURCE3   14  same as hp-p2-ne
hp-p2-o     32.0      105.58    SOURCE3    1   0.0000   0.0000
hp-p2-p2    38.2      101.88    SOURCE3   27  12.2440  12.9535
hp-p2-p4    32.7       94.51    SOURCE3    1   0.0000   0.0000
hp-p2-p5    33.7       89.07    SOURCE3    1   0.0000   0.0000
hp-p2-pe    37.6       97.25    SOURCE3   16   7.5144   8.8916
hp-p2-pf    37.6       97.25    SOURCE3   16  same as hp-p2-pe
hp-p2-s     30.3      102.52    SOURCE3    1   0.0000   0.0000
hp-p2-s4    26.3       89.99    SOURCE3    1   0.0000   0.0000
hp-p2-s6    26.7       88.13    SOURCE3    1   0.0000   0.0000
i -p2-i     35.8      104.16    SOURCE0    1                  
i -p2-n2    34.6      101.77    SOURCE3    1   0.0000   0.0000
i -p2-o     33.3      109.51    SOURCE3    1   0.0000   0.0000
i -p2-p2    46.2      102.63    SOURCE3    1   0.0000   0.0000
i -p2-s     35.2      110.60    SOURCE3    1   0.0000   0.0000
n -p2-n2    43.6       98.85    SOURCE3    1   0.0000   0.0000
n -p2-o     43.5      105.08    SOURCE3    1   0.0000   0.0000
n -p2-p2    54.5      102.12    SOURCE3    1   0.0000   0.0000
n -p2-s     41.2      112.34    SOURCE3    1   0.0000   0.0000
n2-p2-n2    45.6       98.00    SOURCE0    1                  
n2-p2-n3    44.1      100.42    SOURCE0    1                  
n2-p2-n4    41.5       93.42    SOURCE3    1   0.0000   0.0000
n2-p2-na    42.6      102.03    SOURCE3    1   0.0000   0.0000
n2-p2-nh    43.7      101.87    SOURCE3    2   0.8491   0.8491
n2-p2-no    43.6       98.12    SOURCE3    1   0.0000   0.0000
n2-p2-o     43.5      115.34    SOURCE0    1                  
n2-p2-oh    43.0      109.72    SOURCE3    1   0.0000   0.0000
n2-p2-os    45.4      102.29    SOURCE3    1   0.0000   0.0000
n2-p2-p3    49.6       99.51    SOURCE3    1   0.0000   0.0000
n2-p2-p4    48.5      101.73    SOURCE0    1                  
n2-p2-p5    50.5       93.68    SOURCE0    1                  
n2-p2-s     42.5      112.94    SOURCE0    1                  
n2-p2-s4    38.9       97.83    SOURCE0    1                  
n2-p2-s6    39.0       98.14    SOURCE0    1                  
n2-p2-sh    41.8      100.82    SOURCE3    1   0.0000   0.0000
n2-p2-ss    41.6      101.76    SOURCE3    1   0.0000   0.0000
n3-p2-n3    42.1      106.30    SOURCE0    1                  
n3-p2-o     44.2      106.83    SOURCE0    1                  
n3-p2-p2    55.8      100.58    SOURCE0    1                  
n3-p2-s     43.2      105.75    SOURCE0    1                  
n4-p2-n4    39.6       88.80    SOURCE0    1                  
n4-p2-o     40.7      101.36    SOURCE3    1   0.0000   0.0000
n4-p2-p2    52.7       96.53    SOURCE3    1   0.0000   0.0000
n4-p2-s     40.1      104.98    SOURCE3    1   0.0000   0.0000
na-p2-na    40.2      106.10    SOURCE0    1                  
na-p2-o     42.7      107.46    SOURCE3    1   0.0000   0.0000
na-p2-s     41.8      108.15    SOURCE3    1   0.0000   0.0000
ne-p2-o     45.7      107.71    SOURCE0    1                  
nf-p2-o     45.7      107.71    SOURCE0    1  same as ne-p2-o 
ne-p2-s     44.3      105.50    SOURCE0    1                  
nf-p2-s     44.3      105.50    SOURCE0    1  same as ne-p2-s 
nh-p2-nh    42.3      104.00    SOURCE0    1                  
nh-p2-o     43.7      108.11    SOURCE3    2   0.6773   0.6773
nh-p2-p2    53.8      107.73    SOURCE3    3   2.7661   3.1678
nh-p2-s     42.3      109.62    SOURCE3    2   1.7725   1.7725
no-p2-no    42.1       98.20    SOURCE0    1                  
no-p2-o     43.4      104.87    SOURCE3    1   0.0000   0.0000
no-p2-p2    52.7      108.57    SOURCE3    3   7.7424   8.2121
no-p2-s     41.8      109.06    SOURCE3    2   5.4074   5.4074
o -p2-o     44.4      119.96    SOURCE0    1                  
o -p2-oh    44.3      110.46    SOURCE3    1   0.0000   0.0000
o -p2-os    45.6      108.81    SOURCE3    1   0.0000   0.0000
o -p2-p2    54.6      114.23    SOURCE0    1                  
o -p2-p3    48.5      106.69    SOURCE3    1   0.0000   0.0000
o -p2-p4    48.4      104.37    SOURCE0    1                  
o -p2-p5    48.4      104.49    SOURCE0    1                  
o -p2-pe    46.7      145.96    SOURCE0    1                  
o -p2-pf    46.7      145.96    SOURCE0    1  same as o -p2-pe
o -p2-s     42.8      117.42    SOURCE0    1                  
o -p2-s4    37.7      106.59    SOURCE0    1                  
o -p2-s6    38.1      105.04    SOURCE0    1                  
o -p2-sh    40.8      109.60    SOURCE3    1   0.0000   0.0000
o -p2-ss    40.9      109.60    SOURCE3    1   0.0000   0.0000
oh-p2-oh    45.0      100.10    SOURCE0    1                  
oh-p2-p2    54.7      107.82    SOURCE3    2   2.6708   2.6708
oh-p2-s     43.1      109.75    SOURCE3    1   0.0000   0.0000
os-p2-os    47.0       98.30    SOURCE0    1                  
os-p2-p2    57.1      101.46    SOURCE3    1   0.0000   0.0000
os-p2-s     43.9      108.47    SOURCE3    3   1.6089   1.7065
p2-p2-n2    57.6       97.40    SOURCE0    1                  
p2-p2-p3    64.1      101.73    SOURCE3    1   0.0000   0.0000
p2-p2-p4    63.4      101.98    SOURCE0    1                  
p2-p2-p5    64.2       99.33    SOURCE0    1                  
p2-p2-s     54.5      111.28    SOURCE0    1                  
p2-p2-s4    51.5       95.73    SOURCE0    1                  
p2-p2-s6    51.6       95.95    SOURCE0    1                  
p2-p2-sh    50.8      113.94    SOURCE3    3   8.0148   8.5009
p3-p2-p3    59.9      101.00    SOURCE0    1                  
p3-p2-s     48.1      113.28    SOURCE3    2   6.7035   6.7035
p4-p2-s     49.7      103.89    SOURCE0    1                  
p5-p2-p5    62.8       89.40    SOURCE0    1                  
p5-p2-s     50.4      101.21    SOURCE0    1                  
pe-p2-s     54.5      106.35    SOURCE0    1                  
pf-p2-s     54.5      106.35    SOURCE0    1  same as pe-p2-s 
s -p2-s     44.2      106.60    SOURCE0    1                  
s -p2-s4    38.9      105.29    SOURCE0    1                  
s -p2-s6    38.7      106.93    SOURCE0    1                  
s -p2-sh    40.8      110.73    SOURCE3    2   0.0232   0.0232
s -p2-ss    40.3      114.14    SOURCE3    4   5.9162   5.9223
s4-p2-s4    40.0       85.30    SOURCE0    1                  
s6-p2-s6    37.4       98.20    SOURCE0    1                  
sh-p2-sh    41.3       98.50    SOURCE0    1                  
ss-p2-ss    41.6       97.90    SOURCE0    1                  
br-p3-br    41.3      103.54    SOURCE3    1   0.0000   0.0000
br-p3-hp    26.9       96.36    SOURCE3    4   0.6701   0.6701
c -p3-c     36.5      100.90    SOURCE3    1   0.0000   0.0000
c -p3-c3    37.6       97.06    SOURCE3    3   1.0833   1.1490
c -p3-hp    27.1       96.55    SOURCE3    6   0.4924   0.5223
c -p3-os    43.9       81.32    SOURCE3    1   0.0000   0.0000
c1-p3-c1    38.5      100.50    SOURCE3    1   0.0000   0.0000
c1-p3-f     40.7       96.90    SOURCE2    1   0.0000   0.0000
c1-p3-hp    28.1       97.67    SOURCE3    2   0.0000   0.0000
c2-p3-c2    37.3      101.77    SOURCE3    3   0.0000   0.0000
c2-p3-hp    27.6       97.85    SOURCE3    4   0.0000   0.0000
c3-p3-c3    37.5       99.66    SOURCE3   40   0.8383   0.9854
c3-p3-ca    37.3      101.94    SOURCE3    2   0.0000   0.0000
c3-p3-cl    35.7       99.89    SOURCE3    1   0.0000   0.0000
c3-p3-f     39.7       97.80    SOURCE2    1   0.0000   0.0000
c3-p3-hp    27.5       97.66    SOURCE3    9   0.2559   0.4096
c3-p3-n     38.8      101.77    SOURCE3   12   2.2839   2.4449
c3-p3-n2    39.9       96.55    SOURCE3    2   0.0000   0.0000
c3-p3-n3    39.3      101.18    SOURCE3   10   1.7890   2.2338
c3-p3-n4    38.6       96.94    SOURCE3    6   0.4540   0.4815
c3-p3-na    39.2      100.17    SOURCE3    4   0.0554   0.0554
c3-p3-nh    38.6      104.50    SOURCE3    2   0.0000   0.0000
c3-p3-no    39.0       96.98    SOURCE3    2   0.0000   0.0000
c3-p3-o     39.3      111.67    SOURCE3   28   3.9148   5.3387
c3-p3-oh    40.6       98.21    SOURCE3    2   0.0000   0.0000
c3-p3-os    40.2       99.53    SOURCE3    3   1.6667   1.7678
c3-p3-p3    45.8      100.31    SOURCE3   18   2.0337   2.1836
c3-p3-p5    45.6      100.90    SOURCE3   10   2.6003   2.7070
c3-p3-s4    37.9       98.88    SOURCE3    8   5.3873   6.2235
c3-p3-s6    37.6      101.18    SOURCE3   12   5.5239   6.4536
c3-p3-sh    37.4       98.71    SOURCE3    2   0.0000   0.0000
c3-p3-ss    37.4       99.37    SOURCE3    2   0.0000   0.0000
ca-p3-ca    37.9       99.86    SOURCE3    1   0.0000   0.0000
ca-p3-hp    27.7       97.50    SOURCE3    2   0.0000   0.0000
cl-p3-cl    33.9      102.82    SOURCE3    1   0.0000   0.0000
cl-p3-f     37.0       99.20    SOURCE2    1   0.0000   0.0000
cl-p3-hp    25.7       96.30    SOURCE3    3   0.5848   0.6203
cx-p3-hp    27.5       95.20    SOURCE2    1   0.0000   0.0000
f -p3-f     43.1       97.40    SOURCE2    8   1.3750   1.6636
f -p3-hp    30.6       96.41    SOURCE3    2   0.0000   0.0000
f -p3-n3    41.9      100.60    SOURCE2    1   0.0000   0.0000
f -p3-os    42.4      102.20    SOURCE2    1   0.0000   0.0000
f -p3-p3    47.1       97.20    SOURCE2    1   0.0000   0.0000
hp-p3-hp    22.0       95.52    SOURCE3   44   1.2944   2.4200
hp-p3-i     23.4       96.19    SOURCE3    4   0.6454   0.6454
hp-p3-n     29.5       95.15    SOURCE3    2   0.0000   0.0000
hp-p3-n2    29.1       98.28    SOURCE3   10   1.6390   1.8860
hp-p3-n3    30.1       94.46    SOURCE3    2   0.0000   0.0000
hp-p3-n4    28.3       93.21    SOURCE3    2   0.0000   0.0000
hp-p3-na    29.2       97.27    SOURCE3   12   0.7938   0.9318
hp-p3-nh    30.2       94.10    SOURCE3    2   0.0000   0.0000
hp-p3-no    28.8       93.06    SOURCE3    2   0.0000   0.0000
hp-p3-o     32.0      101.02    SOURCE3    2   0.0000   0.0000
hp-p3-oh    30.7       95.95    SOURCE3    2   0.0000   0.0000
hp-p3-os    30.4       97.35    SOURCE3    6   2.6706   2.8326
hp-p3-p2    32.4       99.11    SOURCE3   16   2.7761   4.3022
hp-p3-p3    32.1       95.52    SOURCE3    4   0.0844   0.0844
hp-p3-p4    32.0       95.95    SOURCE3    6   0.0461   0.0489
hp-p3-p5    32.1       95.54    SOURCE3    2   0.0000   0.0000
hp-p3-s4    26.9       95.49    SOURCE3    2   0.0000   0.0000
hp-p3-s6    27.4       92.95    SOURCE3    2   0.0000   0.0000
hp-p3-sh    26.5       94.21    SOURCE3    2   0.0000   0.0000
hp-p3-ss    26.6       94.61    SOURCE3    2   0.0000   0.0000
i -p3-i     36.6      105.25    SOURCE3    1   0.0000   0.0000
n -p3-n     40.0      104.58    SOURCE0    1                  
n -p3-o     42.8      104.99    SOURCE3    4   0.0000   0.0000
n2-p3-n2    40.4      103.46    SOURCE3    1   0.0000   0.0000
n3-p3-n3    39.3      113.80    SOURCE3    1   0.0000   0.0000
n3-p3-o     43.0      107.10    SOURCE3    4   0.0000   0.0000
n3-p3-oh    43.1       98.36    SOURCE0    1                  
n4-p3-n4    38.5      100.53    SOURCE3    1   0.0000   0.0000
na-p3-na    39.9      106.22    SOURCE0    1                  
nh-p3-nh    40.1      109.11    SOURCE3    1   0.0000   0.0000
no-p3-no    39.6       98.33    SOURCE3    1   0.0000   0.0000
o -p3-o     43.8      122.18    SOURCE3    2   7.8556   7.8556
o -p3-p3    45.1      116.74    SOURCE3   14   0.5266   0.7525
o -p3-p5    47.0      107.62    SOURCE3    4   0.0000   0.0000
o -p3-s4    38.6      110.70    SOURCE3    4   0.7259   0.7259
o -p3-s6    39.5      106.66    SOURCE3    6   3.2072   3.4017
oh-p3-oh    42.8      104.48    SOURCE3    1   0.0000   0.0000
os-p3-os    42.1      106.65    SOURCE3    1   0.0000   0.0000
p2-p3-p2    59.1      103.58    SOURCE3    1   0.0000   0.0000
p3-p3-p3    57.0      105.31    SOURCE3    4   3.1059   3.5864
p4-p3-p4    58.7       99.09    SOURCE0    1                  
p5-p3-p5    58.8       99.10    SOURCE3    1   0.0000   0.0000
s -p3-s     34.1      131.32    SOURCE0    1                  
s4-p3-s4    39.1       98.26    SOURCE3    1   0.0000   0.0000
s6-p3-s6    39.4       97.78    SOURCE3    1   0.0000   0.0000
sh-p3-sh    36.6      107.58    SOURCE3    1   0.0000   0.0000
ss-p3-ss    36.5      109.24    SOURCE3    1   0.0000   0.0000
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br-p4-o     37.8      124.80    SOURCE0    1                  
c2-p4-c2    37.1      104.21    SOURCE0    1                  
c2-p4-hp    27.7       99.50    SOURCE3    2   0.0000   0.0000
c2-p4-o     39.4      113.59    SOURCE0    1                  
c3-p4-c3    37.2      102.55    SOURCE3    4   0.0192   0.0192
c3-p4-n     39.0      103.26    SOURCE3    1   0.0000   0.0000
c3-p4-n2    39.1      103.17    SOURCE0    1                  
c3-p4-n3    39.5      102.37    SOURCE3    1   0.0000   0.0000
c3-p4-n4    37.5       99.57    SOURCE3    1   0.0000   0.0000
c3-p4-na    37.9      117.67    SOURCE3    5  18.6523  19.0404
c3-p4-nh    39.3      102.79    SOURCE3    1   0.0000   0.0000
c3-p4-no    38.2       99.80    SOURCE3    3   0.2028   0.2151
c3-p4-o     38.8      116.44    SOURCE3   25   1.6284   2.6494
c3-p4-oh    41.0       98.56    SOURCE3    2   0.4558   0.4558
c3-p4-os    41.2       98.01    SOURCE3    2   0.0931   0.0931
c3-p4-p2    44.4      109.27    SOURCE0    1                  
c3-p4-p3    45.1      103.53    SOURCE3    1   0.0000   0.0000
c3-p4-p4    48.1      102.12    SOURCE0    1                  
c3-p4-p5    44.6      104.15    SOURCE0    1                  
c3-p4-sh    37.4      100.17    SOURCE3    2   0.0815   0.0815
c3-p4-ss    37.4      101.19    SOURCE0    1                  
ca-p4-ca    36.8      107.77    SOURCE0    1                  
ca-p4-o     40.0      111.64    SOURCE0    1                  
cl-p4-cl    33.8      103.51    SOURCE3    1   0.0000   0.0000
cl-p4-o     36.0      116.53    SOURCE3    2   0.0000   0.0000
hp-p4-hp    22.6       99.21    SOURCE3    4   5.1252   6.4572
hp-p4-o     31.4      109.35    SOURCE3    6   9.0789  10.8284
hp-p4-p3    31.4       98.96    SOURCE3    4   0.0000   0.0000
hp-p4-s     24.3      110.24    SOURCE3    4   4.1081   4.1081
i -p4-i     38.5      113.22    SOURCE3    2   6.7916   6.7916
i -p4-o     37.7      110.22    SOURCE3    4   9.7726   9.7726
n -p4-o     41.0      117.99    SOURCE3    1   0.0000   0.0000
n2-p4-n2    41.5      102.54    SOURCE0    1                  
n2-p4-o     40.8      120.28    SOURCE0    1                  
n3-p4-o     42.5      113.27    SOURCE3    1   0.0000   0.0000
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nh-p4-o     41.9      115.86    SOURCE3    3   3.0841   3.2712
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o -p4-s6    35.2      113.89    SOURCE0    1                  
o -p4-sh    37.0      118.09    SOURCE0    1                  
o -p4-ss    37.5      116.14    SOURCE3    4   0.9499   1.0636
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p2-p4-p2    56.5      110.71    SOURCE0    1                  
p3-p4-p3    54.5      114.98    SOURCE3    1   0.0000   0.0000
p4-p4-p4    61.4      107.38    SOURCE0    1                  
p5-p4-p5    55.8      107.78    SOURCE0    1                  
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s4-p4-s4    36.6       96.24    SOURCE0    1                  
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ss-p4-ss    37.6      104.41    SOURCE3    1   0.0000   0.0000
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c -p5-c     36.2      104.16    SOURCE0    1                  
c -p5-o     38.7      113.88    SOURCE0    1                  
c -p5-oh    39.9      102.12    SOURCE0    1                  
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c2-p5-o     39.4      114.81    SOURCE0    1                  
c2-p5-oh    40.7      101.69    SOURCE0    1                  
c2-p5-os    40.6      103.34    SOURCE0    1                  
c3-p5-c3    37.0      106.23    SOURCE3   14   2.4917   2.6389
c3-p5-hp    26.9      104.49    SOURCE3    1   0.0000   0.0000
c3-p5-n3    40.0      102.76    SOURCE3    1   0.0000   0.0000
c3-p5-o     39.9      112.50    SOURCE3   23   4.1385   4.4203
c3-p5-oh    40.8      101.56    SOURCE3   17   1.4803   2.1803
c3-p5-os    40.6      103.83    SOURCE3    4   2.0564   2.3806
c3-p5-p4    44.3      106.27    SOURCE0    1                  
c3-p5-s     37.5      113.40    SOURCE3    4   1.7378   2.0067
c3-p5-ss    37.0      103.76    SOURCE3    1   0.0000   0.0000
ca-p5-ca    37.1      107.53    SOURCE0    1                  
ca-p5-o     39.9      113.98    SOURCE0    1                  
ca-p5-oh    41.0      101.77    SOURCE0    1                  
ca-p5-os    40.9      103.75    SOURCE0    1                  
cl-p5-cl    33.8      103.70    SOURCE2    1   0.0000   0.0000
cl-p5-o     36.3      115.32    SOURCE3    2   0.0000   0.0000
cl-p5-oh    37.9      102.44    SOURCE3    2   0.0000   0.0000
f -p5-f     42.5       99.96    SOURCE2    4   0.7600   0.9197
f -p5-o     42.3      116.75    SOURCE3    2   0.0000   0.0000
f -p5-oh    43.3      101.98    SOURCE3    2   0.0000   0.0000
f -p5-s     38.1      117.40    SOURCE2    1   0.0000   0.0000
ho-p5-os     7.9      102.31    SOURCE0    1                  
hp-p5-hp    21.4      101.09    SOURCE3    4   1.1290   1.3036
hp-p5-o     30.2      116.58    SOURCE3    7   1.0523   1.3282
hp-p5-oh    30.6      101.45    SOURCE3    5   0.7264   0.9084
hp-p5-s     26.0      119.20    SOURCE2    1   0.0000   0.0000
i -p5-i     35.9      107.17    SOURCE3    1   0.0000   0.0000
i -p5-o     33.0      115.93    SOURCE3    3   0.0392   0.0415
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n -p5-n     41.7      103.09    SOURCE3    1   0.0000   0.0000
n -p5-o     42.1      115.26    SOURCE3    4   1.4228   1.6532
n -p5-oh    43.1      102.44    SOURCE3    4   0.0999   0.0999
n -p5-os    43.8      100.48    SOURCE3    2   0.0000   0.0000
n2-p5-n2    44.0      106.34    SOURCE0    1                  
n2-p5-o     44.3      113.53    SOURCE0    1                  
n2-p5-oh    44.7      102.40    SOURCE0    1                  
n3-p5-n3    43.8       99.11    SOURCE3    1   0.0000   0.0000
n3-p5-o     43.2      113.54    SOURCE3    7   5.0248   5.6747
n3-p5-oh    43.4      104.18    SOURCE3    6   0.4123   0.4373
n3-p5-os    44.9       98.88    SOURCE3    2   0.0000   0.0000
n4-p5-n4    39.2      102.20    SOURCE3    1   0.0000   0.0000
n4-p5-o     41.1      109.78    SOURCE3    5   2.6856   2.7519
n4-p5-oh    42.2       98.48    SOURCE3    6   0.3869   0.4104
n4-p5-os    43.3       94.55    SOURCE3    2   0.0000   0.0000
na-p5-na    40.6      108.57    SOURCE3    1   0.0000   0.0000
na-p5-o     42.4      113.43    SOURCE3   11   0.7963   0.8968
na-p5-oh    43.1      102.07    SOURCE3   16   1.2552   1.4144
na-p5-os    43.2      103.06    SOURCE3    4   0.7463   0.7463
nh-p5-nh    43.5       99.51    SOURCE3    1   0.0000   0.0000
nh-p5-o     42.1      118.91    SOURCE3    3   1.2480   1.3237
nh-p5-oh    43.4      103.81    SOURCE3    2   0.0000   0.0000
nh-p5-os    44.4      100.51    SOURCE3    2   0.0000   0.0000
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no-p5-o     40.5      112.75    SOURCE3    4   3.3675   3.3684
no-p5-oh    41.6      101.35    SOURCE3    2   0.0000   0.0000
no-p5-os    41.7      101.70    SOURCE3    4   0.0565   0.0565
o -p5-o     46.0      115.80    SOURCE3   17   4.6921   5.7902
o -p5-oh    43.8      115.03    SOURCE3   86   3.5330   4.9414
o -p5-os    44.0      116.09    SOURCE3   35   2.3321   3.2062
o -p5-p2    46.2      114.60    SOURCE0    1                  
o -p5-p3    45.4      115.48    SOURCE3    9   1.7451   2.1084
o -p5-p4    45.1      114.66    SOURCE0    1                  
o -p5-p5    49.1      113.44    SOURCE0    1                  
o -p5-s     40.5      116.94    SOURCE3    3   2.7818   2.9506
o -p5-s4    39.6      110.23    SOURCE0    1                  
o -p5-s6    39.3      111.75    SOURCE0    1                  
o -p5-sh    38.1      114.56    SOURCE3    3   1.6636   1.7645
o -p5-ss    38.0      112.46    SOURCE3    6   2.2289   2.7392
oh-p5-oh    44.6      102.45    SOURCE3   39   1.8849   2.4223
oh-p5-os    44.9      102.37    SOURCE3    8   1.0873   1.5063
oh-p5-p2    48.2      103.53    SOURCE0    1                  
oh-p5-p3    47.5      103.83    SOURCE3   13   0.4174   0.4303
oh-p5-p4    47.6      101.79    SOURCE0    1                  
oh-p5-p5    51.4      100.45    SOURCE0    1                  
oh-p5-s     42.2      102.88    SOURCE3    3   1.5127   1.6044
oh-p5-s4    40.3      103.24    SOURCE0    1                  
oh-p5-s6    40.7      101.48    SOURCE0    1                  
oh-p5-sh    40.0      101.41    SOURCE3    2   0.0000   0.0000
oh-p5-ss    39.0      104.33    SOURCE3    6   1.8962   2.0112
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os-p5-p3    47.7      103.67    SOURCE3    2   0.0000   0.0000
os-p5-p5    50.6      104.48    SOURCE0    1                  
os-p5-s4    40.6      102.52    SOURCE0    1                  
os-p5-s6    40.7      101.89    SOURCE0    1                  
os-p5-sh    39.5      104.59    SOURCE3    2   0.0000   0.0000
os-p5-ss    39.9      100.24    SOURCE3    3   5.9143   6.2730
p2-p5-p2    57.4      107.14    SOURCE0    1                  
p3-p5-p3    57.0      105.23    SOURCE3    3   4.8106   5.1024
p4-p5-p4    57.4      101.62    SOURCE0    1                  
p5-p5-p5    59.4      112.72    SOURCE0    1                  
s -p5-s     39.4      114.13    SOURCE3    1   0.0000   0.0000
s6-p5-s6    38.6      105.18    SOURCE0    1                  
sh-p5-sh    38.0      104.56    SOURCE3    1   0.0000   0.0000
sh-p5-ss    37.3      107.13    SOURCE0    1                  
ss-p5-ss    36.6      109.61    SOURCE3    1   0.0000   0.0000
cd-pc-n     42.8       90.80    SOURCE3    3   2.2084   2.3423
cc-pd-n     42.8       90.80    SOURCE3    3  same as cd-pc-n 
cd-pc-na    43.0       90.18    SOURCE3   81   2.4347   2.7619
cc-pd-na    43.0       90.18    SOURCE3   81  same as cd-pc-na
c -pe-c2    38.6       97.30    SOURCE3    3   0.0316   0.0335
c -pf-c2    38.6       97.30    SOURCE3    3  same as c -pe-c2
c2-pe-ca    38.8      101.44    SOURCE3    3   0.6764   0.7177
c2-pf-ca    38.8      101.44    SOURCE3    3  same as c2-pe-ca
c2-pe-ce    38.7      103.01    SOURCE3    4   1.4470   1.4470
c2-pf-cf    38.7      103.01    SOURCE3    4  same as c2-pe-ce
c2-pe-cg    40.8      104.03    SOURCE3    3   3.6524   3.8740
c2-pf-ch    40.8      104.03    SOURCE3    3  same as c2-pe-cg
c2-pe-n2    44.9       94.14    SOURCE0    1                  
c2-pf-n2    44.9       94.14    SOURCE0    1  same as c2-pe-n2
c2-pe-ne    41.8       98.70    SOURCE3   12   3.8876   5.3383
c2-pf-nf    41.8       98.70    SOURCE3   12  same as c2-pe-ne
c2-pe-o     41.1      115.16    SOURCE3    2   0.0149   0.0149
c2-pf-o     41.1      115.16    SOURCE3    2  same as c2-pe-o 
c2-pe-p2    50.9      107.82    SOURCE0    1                  
c2-pf-p2    50.9      107.82    SOURCE0    1  same as c2-pe-p2
c2-pe-pe    48.2      102.99    SOURCE3    9   7.0590   8.2860
c2-pf-pf    48.2      102.99    SOURCE3    9  same as c2-pe-pe
c2-pe-px    51.1       97.37    SOURCE3    4   0.5674   0.6655
c2-pf-px    51.1       97.37    SOURCE3    4  same as c2-pe-px
c2-pe-py    50.9       96.71    SOURCE3    4   0.9336   1.2755
c2-pf-py    50.9       96.71    SOURCE3    4  same as c2-pe-py
c2-pe-s     41.1      111.16    SOURCE3    2   0.0000   0.0000
c2-pf-s     41.1      111.16    SOURCE3    2  same as c2-pe-s 
c2-pe-sx    38.5       95.11    SOURCE3    4   0.2597   0.2676
c2-pf-sx    38.5       95.11    SOURCE3    4  same as c2-pe-sx
c2-pe-sy    37.8       95.56    SOURCE3    2   0.0462   0.0462
c2-pf-sy    37.8       95.56    SOURCE3    2  same as c2-pe-sy
ca-pe-n2    41.0      102.03    SOURCE3    1   0.0000   0.0000
ca-pf-n2    41.0      102.03    SOURCE3    1  same as ca-pe-n2
ca-pe-o     40.4      106.88    SOURCE3    2   0.0018   0.0018
ca-pf-o     40.4      106.88    SOURCE3    2  same as ca-pe-o 
ca-pe-p2    51.0      100.79    SOURCE3    1   0.0000   0.0000
ca-pf-p2    51.0      100.79    SOURCE3    1  same as ca-pe-p2
ca-pe-pf    48.4       99.70    SOURCE3    2   0.0000   0.0000
ca-pf-pe    48.4       99.70    SOURCE3    2   0.0000   0.0000
ca-pe-s     40.1      107.93    SOURCE3    1   0.0000   0.0000
ca-pf-s     40.1      107.93    SOURCE3    1  same as ca-pe-s 
ce-pe-n2    41.4      100.55    SOURCE3    1   0.0000   0.0000
cf-pf-n2    41.4      100.55    SOURCE3    1  same as ce-pe-n2
ce-pe-o     40.5      107.44    SOURCE3    1   0.0000   0.0000
cf-pf-o     40.5      107.44    SOURCE3    1  same as ce-pe-o 
ce-pe-p2    51.4       99.56    SOURCE3    1   0.0000   0.0000
cf-pf-p2    51.4       99.56    SOURCE3    1  same as ce-pe-p2
ce-pe-s     40.7      105.54    SOURCE3    1   0.0000   0.0000
cf-pf-s     40.7      105.54    SOURCE3    1  same as ce-pe-s 
cg-pe-n2    44.3      101.79    SOURCE3    1   0.0000   0.0000
ch-pf-n2    44.3      101.79    SOURCE3    1  same as cg-pe-n2
cg-pe-o     43.6      107.62    SOURCE3    1   0.0000   0.0000
ch-pf-o     43.6      107.62    SOURCE3    1  same as cg-pe-o 
cg-pe-p2    52.5      104.68    SOURCE3    2   5.1435   5.1435
ch-pf-p2    52.5      104.68    SOURCE3    2  same as cg-pe-p2
cg-pe-s     42.3      108.60    SOURCE3    4   2.6981   2.6981
ch-pf-s     42.3      108.60    SOURCE3    4  same as cg-pe-s 
n2-pe-n2    45.3      108.14    SOURCE0    1                  
n2-pf-n2    45.3      108.14    SOURCE0    1  same as n2-pe-n2
n2-pe-ne    42.9      106.80    SOURCE3    6   3.8963   4.5981
n2-pf-nf    42.9      106.80    SOURCE3    6  same as n2-pe-ne
n2-pe-o     44.3      115.39    SOURCE3    1   0.0000   0.0000
n2-pf-o     44.3      115.39    SOURCE3    1  same as n2-pe-o 
n2-pe-p2    52.9      111.60    SOURCE0    1                  
n2-pf-p2    52.9      111.60    SOURCE0    1  same as n2-pe-p2
n2-pe-pe    48.7      109.40    SOURCE3    1   0.0000   0.0000
n2-pf-pf    48.7      109.40    SOURCE3    1  same as n2-pe-pe
n2-pe-px    50.3      110.30    SOURCE3    3   5.7085   6.0548
n2-pf-px    50.3      110.30    SOURCE3    3  same as n2-pe-px
n2-pe-py    54.1       93.68    SOURCE3    1   0.0000   0.0000
n2-pf-py    54.1       93.68    SOURCE3    1  same as n2-pe-py
n2-pe-s     42.9      114.84    SOURCE3    3   3.4424   3.6512
n2-pf-s     42.9      114.84    SOURCE3    3  same as n2-pe-s 
n2-pe-sx    39.4       97.83    SOURCE3    1   0.0000   0.0000
n2-pf-sx    39.4       97.83    SOURCE3    1  same as n2-pe-sx
n2-pe-sy    38.6       98.14    SOURCE3    1   0.0000   0.0000
n2-pf-sy    38.6       98.14    SOURCE3    1  same as n2-pe-sy
ne-pe-o     42.7      110.24    SOURCE3    3   3.3676   3.8478
nf-pf-o     42.7      110.24    SOURCE3    3  same as ne-pe-o 
ne-pe-p2    52.8      104.48    SOURCE3    2   7.1207   7.1207
nf-pf-p2    52.8      104.48    SOURCE3    2  same as ne-pe-p2
ne-pe-s     42.2      109.19    SOURCE3    5   2.9509   3.6708
nf-pf-s     42.2      109.19    SOURCE3    5  same as ne-pe-s 
o -pe-o     44.0      119.96    SOURCE3    1   0.0000   0.0000
o -pf-o     44.0      119.96    SOURCE3    1  same as o -pe-o 
o -pe-p2    52.7      114.23    SOURCE3    1   0.0000   0.0000
o -pf-p2    52.7      114.23    SOURCE3    1  same as o -pe-p2
o -pe-pe    42.5      145.96    SOURCE3    1   0.0000   0.0000
o -pf-pf    42.5      145.96    SOURCE3    1  same as o -pe-pe
o -pe-px    52.1      104.37    SOURCE3    1   0.0000   0.0000
o -pf-px    52.1      104.37    SOURCE3    1  same as o -pe-px
o -pe-py    51.6      104.49    SOURCE3    1   0.0000   0.0000
o -pf-py    51.6      104.49    SOURCE3    1  same as o -pe-py
o -pe-s     42.9      117.42    SOURCE3    2   0.0426   0.0426
o -pf-s     42.9      117.42    SOURCE3    2  same as o -pe-s 
o -pe-sx    38.0      106.59    SOURCE3    1   0.0000   0.0000
o -pf-sx    38.0      106.59    SOURCE3    1  same as o -pe-sx
o -pe-sy    37.6      105.04    SOURCE3    1   0.0000   0.0000
o -pf-sy    37.6      105.04    SOURCE3    1  same as o -pe-sy
p2-pe-pe    65.6       98.24    SOURCE3    1   0.0000   0.0000
p2-pf-pf    65.6       98.24    SOURCE3    1  same as p2-pe-pe
p2-pe-px    64.1      108.28    SOURCE3    2   6.2959   6.2959
p2-pf-px    64.1      108.28    SOURCE3    2  same as p2-pe-px
p2-pe-py    63.0      110.87    SOURCE3    3   7.6976   8.1645
p2-pf-py    63.0      110.87    SOURCE3    3  same as p2-pe-py
p2-pe-s     53.4      111.28    SOURCE3    1   0.0000   0.0000
p2-pf-s     53.4      111.28    SOURCE3    1  same as p2-pe-s 
p2-pe-sx    51.3       95.73    SOURCE3    1   0.0000   0.0000
p2-pf-sx    51.3       95.73    SOURCE3    1  same as p2-pe-sx
p2-pe-sy    50.5       95.95    SOURCE3    1   0.0000   0.0000
p2-pf-sy    50.5       95.95    SOURCE3    1  same as p2-pe-sy
pe-pe-s     50.4      107.91    SOURCE3    2   1.5577   1.5577
pf-pf-s     50.4      107.91    SOURCE3    2  same as pe-pe-s 
px-pe-s     52.0      107.62    SOURCE3    2   3.7266   3.7266
px-pf-s     52.0      107.62    SOURCE3    2  same as px-pe-s 
py-pe-s     51.4      108.73    SOURCE3    3   5.0158   5.3201
py-pf-s     51.4      108.73    SOURCE3    3  same as py-pe-s 
s -pe-s     34.4      178.44    SOURCE3    1   0.0000   0.0000
s -pf-s     34.4      178.44    SOURCE3    1  same as s -pe-s 
s -pe-sx    38.7      108.32    SOURCE3    2   3.0318   3.0318
s -pf-sx    38.7      108.32    SOURCE3    2  same as s -pe-sx
s -pe-sy    38.4      106.93    SOURCE3    1   0.0000   0.0000
s -pf-sy    38.4      106.93    SOURCE3    1  same as s -pe-sy
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c3-px-ca    37.0      104.79    SOURCE3    1   0.0000   0.0000
c3-px-ce    37.0      104.86    SOURCE3    4   0.5282   0.6354
c3-px-cf    37.0      104.86    SOURCE3    4  same as c3-px-ce
c3-px-ne    39.5      102.46    SOURCE3    7   1.2108   1.8685
c3-px-nf    39.5      102.46    SOURCE3    7  same as c3-px-ne
c3-px-o     39.4      113.68    SOURCE3   28   3.8637   4.8990
c3-px-pe    47.8      105.73    SOURCE3   10   3.6317   4.4059
c3-px-pf    47.8      105.73    SOURCE3   10  same as c3-px-pe
c3-px-py    45.5      103.11    SOURCE3    3   0.8183   0.8680
c3-px-sx    36.1       99.55    SOURCE3    1   0.0000   0.0000
c3-px-sy    35.3      103.41    SOURCE3    1   0.0000   0.0000
ca-px-ca    37.1      104.15    SOURCE3    2   3.6168   3.6168
ca-px-o     40.5      107.50    SOURCE3    5   5.5918   5.7355
ce-px-ce    37.1      104.21    SOURCE3    1   0.0000   0.0000
cf-px-cf    37.1      104.21    SOURCE3    1  same as ce-px-ce
ce-px-o     39.4      113.79    SOURCE3    6   0.3605   0.3877
cf-px-o     39.4      113.79    SOURCE3    6  same as ce-px-o 
ne-px-ne    41.9      103.22    SOURCE3    2   0.6807   0.6807
nf-px-nf    41.9      103.22    SOURCE3    2  same as ne-px-ne
ne-px-o     42.3      114.13    SOURCE3   11   6.5928   8.9737
nf-px-o     42.3      114.13    SOURCE3   11  same as ne-px-o 
o -px-pe    49.4      116.50    SOURCE3   12   5.9082   8.2925
o -px-pf    49.4      116.50    SOURCE3   12  same as o -px-pe
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pe-px-pe    61.4      110.71    SOURCE3    1   0.0000   0.0000
pf-px-pf    61.4      110.71    SOURCE3    1  same as pe-px-pe
py-px-py    56.7      107.78    SOURCE3    1   0.0000   0.0000
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c3-py-na    38.8      106.89    SOURCE3    2   0.0000   0.0000
c3-py-o     38.9      117.87    SOURCE3   13   2.2138   2.3554
c3-py-oh    41.2      100.16    SOURCE3    2   0.0000   0.0000
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c3-py-px    44.9      106.27    SOURCE3    2   0.0000   0.0000
c3-py-py    43.5      113.97    SOURCE3   10   1.4783   1.6346
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ca-py-o     39.8      113.98    SOURCE3    3   0.5006   0.5309
ca-py-oh    41.1      101.78    SOURCE3    2   0.0000   0.0000
ca-py-os    40.7      103.75    SOURCE3    2   0.0000   0.0000
ce-py-ce    37.3      106.54    SOURCE3    1   0.0000   0.0000
cf-py-cf    37.3      106.54    SOURCE3    1  same as ce-py-ce
ce-py-o     40.2      112.16    SOURCE3    5   3.1814   3.2594
cf-py-o     40.2      112.16    SOURCE3    5  same as ce-py-o 
ce-py-oh    40.6      104.77    SOURCE3    6   2.0602   2.1852
cf-py-oh    40.6      104.77    SOURCE3    6  same as ce-py-oh
ce-py-os    40.8      103.34    SOURCE3    2   0.0000   0.0000
cf-py-os    40.8      103.34    SOURCE3    2  same as ce-py-os
n4-py-o     38.8      115.58    SOURCE3    4   0.0000   0.0000
n4-py-py    63.2       55.10    SOURCE3    4   0.0000   0.0000
na-py-o     40.8      122.40    SOURCE3    2   0.0000   0.0000
na-py-py    67.7       50.88    SOURCE3    2   0.0000   0.0000
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nf-py-nf    40.9      106.29    SOURCE3    1  same as ne-py-ne
ne-py-o     42.3      113.21    SOURCE3   15   3.5046   3.8894
nf-py-o     42.3      113.21    SOURCE3   15  same as ne-py-o 
ne-py-oh    42.6      104.70    SOURCE3   26   2.5109   2.7513
nf-py-oh    42.6      104.70    SOURCE3   26  same as ne-py-oh
ne-py-os    43.3      101.33    SOURCE3    2   0.0000   0.0000
nf-py-os    43.3      101.33    SOURCE3    2  same as ne-py-os
o -py-oh    43.7      116.14    SOURCE3   79   1.6546   2.1455
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o -py-pf    49.5      114.56    SOURCE3   12  same as o -py-pe
o -py-px    46.5      111.37    SOURCE3    5   0.3464   0.3803
o -py-py    45.0      120.43    SOURCE3   16   5.2423   6.0629
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oh-py-oh    45.1      101.78    SOURCE3   35   1.6164   2.2937
oh-py-pe    51.0      104.84    SOURCE3   22   1.8517   2.0337
oh-py-pf    51.0      104.84    SOURCE3   22  same as oh-py-pe
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oh-py-py    48.9      100.45    SOURCE3    6   0.0000   0.0000
oh-py-sx    37.4      100.94    SOURCE3    4   0.0000   0.0000
oh-py-sy    38.5      101.47    SOURCE3    6   0.2348   0.2490
os-py-os    45.1      101.25    SOURCE3    8   1.4909   2.0860
os-py-py    47.9      104.48    SOURCE3    4   0.0000   0.0000
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pe-py-pe    61.8      107.14    SOURCE3    1   0.0000   0.0000
pf-py-pf    61.8      107.14    SOURCE3    1  same as pe-py-pe
py-py-py    55.8      112.70    SOURCE3    1   0.0000   0.0000
py-py-sx    58.7       61.54    SOURCE3    4   0.0000   0.0000
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c2-s2-n2    68.7      110.84    SOURCE3    1   0.0000   0.0000
c2-s2-o     66.2      114.70    SOURCE2    1   0.0000   0.0000
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n2-s2-o     67.9      121.20    SOURCE2    2   0.8000   0.8000
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br-s4-br    64.6       98.02    SOURCE0    1                  
br-s4-c3    62.2       92.98    SOURCE3    1   0.0000   0.0000
br-s4-o     59.2      112.07    SOURCE3    1   0.0000   0.0000
c -s4-c     63.3       86.83    SOURCE0    1                  
c -s4-c3    61.5       95.07    SOURCE0    1                  
c -s4-o     64.0      106.17    SOURCE0    1                  
c1-s4-c1    65.4       93.55    SOURCE3    1   0.0000   0.0000
c1-s4-o     66.0      110.36    SOURCE3    2   0.0000   0.0000
c2-s4-c2    62.0      102.29    SOURCE0    1                  
c2-s4-c3    63.5       94.95    SOURCE0    1                  
c2-s4-o     66.6      107.09    SOURCE0    1                  
c3-s4-c3    62.1       96.82    SOURCE3   11   1.3798   1.5580
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c3-s4-n3    65.2       94.49    SOURCE3    4   1.5239   1.5570
c3-s4-n4    62.0       92.47    SOURCE3    1   0.0000   0.0000
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c3-s4-no    62.5       89.53    SOURCE3    1   0.0000   0.0000
c3-s4-o     65.6      106.21    SOURCE3   60   1.3147   2.0426
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c3-s4-p3    78.2       96.54    SOURCE3    4   1.1521   1.3634
c3-s4-p4    73.7       97.40    SOURCE0    1                  
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c3-s4-s4    64.3       89.50    SOURCE0    1                  
c3-s4-s6    61.6       97.48    SOURCE0    1                  
c3-s4-sh    60.7       94.66    SOURCE3    1   0.0000   0.0000
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ca-s4-ca    63.3       95.21    SOURCE0    1                  
ca-s4-o     66.0      106.63    SOURCE0    1                  
cl-s4-cl    53.9       97.68    SOURCE3    1   0.0000   0.0000
cl-s4-o     58.1      108.34    SOURCE3    2   0.0000   0.0000
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cx-s4-o     64.1      110.00    SOURCE2    1   0.0000   0.0000
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hs-s4-hs    37.8       87.00    SOURCE3    2   0.0202   0.0202
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i -s4-o     47.3      113.91    SOURCE3    1   0.0000   0.0000
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n -s4-o     68.1      105.70    SOURCE3    4   1.5958   1.6857
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n2-s4-o     72.1      107.57    SOURCE0    1                  
n3-s4-n3    68.9       91.19    SOURCE3    1   0.0000   0.0000
n3-s4-o     67.6      109.07    SOURCE3    6   1.7576   2.3605
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n4-s4-o     63.2      104.91    SOURCE3    3   0.4120   0.4370
na-s4-na    63.6      103.10    SOURCE0    1                  
na-s4-o     66.5      109.75    SOURCE3   10   2.2612   2.6919
nh-s4-nh    69.0       92.24    SOURCE3    1   0.0000   0.0000
nh-s4-o     68.4      107.54    SOURCE3    3   0.0378   0.0401
no-s4-no    63.6       83.40    SOURCE3    1   0.0000   0.0000
no-s4-o     62.9      103.58    SOURCE3    3   1.4245   1.5109
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o -s4-p2    76.2      106.77    SOURCE0    1                  
o -s4-p3    79.8      106.51    SOURCE3    8   2.6099   4.0943
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o -s4-p5    85.3       96.95    SOURCE0    1                  
o -s4-s     61.7      112.22    SOURCE3    4   2.8682   2.8682
o -s4-s4    63.8      104.55    SOURCE0    1                  
o -s4-s6    64.3      102.84    SOURCE0    1                  
o -s4-sh    60.6      107.51    SOURCE3    3   0.7081   0.7511
o -s4-ss    60.1      109.49    SOURCE3    5   1.4035   1.8509
oh-s4-oh    70.1      100.34    SOURCE0    1                  
os-s4-os    71.3       93.68    SOURCE3    2   2.4166   2.4166
p2-s4-p2    98.2       92.62    SOURCE0    1                  
p3-s4-p3   101.4       95.71    SOURCE3    2   1.2239   1.2239
p5-s4-p5   104.7       93.86    SOURCE0    1                  
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s4-s4-s4    65.4       90.17    SOURCE0    1                  
s4-s4-s6    65.4       90.17    SOURCE0    1                  
s6-s4-s6    64.2       93.52    SOURCE0    1                  
sh-s4-sh    58.8      102.76    SOURCE3    1   0.0000   0.0000
sh-s4-ss    58.9      102.64    SOURCE0    1                  
ss-s4-ss    61.1       95.47    SOURCE3    1   0.0000   0.0000
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c -s6-c     59.1       99.82    SOURCE0    1                  
c -s6-c3    60.1      101.24    SOURCE0    1                  
c -s6-o     64.0      107.97    SOURCE0    1                  
c -s6-os    64.4      102.12    SOURCE0    1                  
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c2-s6-c3    61.2      104.05    SOURCE0    1                  
c2-s6-o     67.5      106.58    SOURCE0    1                  
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i -s6-o     47.7      109.74    SOURCE3    2   0.0000   0.0000
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c -ss-c     62.2      101.40    SOURCE3    1   0.0000   0.0000
c -ss-c2    65.6       92.43    SOURCE3    1   0.0000   0.0000
c -ss-c3    61.5      100.29    SOURCE3    5   1.7050   2.2127
c1-ss-c1    66.3       98.30    SOURCE2    1   0.0000   0.0000
c1-ss-c3    62.9       99.90    SOURCE2    1   0.0000   0.0000
c2-ss-c2    63.7       99.56    SOURCE3    1   0.0000   0.0000
c2-ss-c3    63.4       95.73    SOURCE3    7   4.4315   4.6586
c2-ss-n2    64.5      106.76    SOURCE3    1   0.0000   0.0000
c2-ss-na    65.0      100.51    SOURCE3    6   6.4994   6.9702
c2-ss-os    69.8       89.76    SOURCE3    1   0.0000   0.0000
c2-ss-ss    64.8       92.26    SOURCE3    1   0.0000   0.0000
c3-ss-c3    60.6       99.92    SOURCE3   14   1.4406   2.0723
c3-ss-ca    61.3      100.62    SOURCE3    2   1.9639   1.9639
c3-ss-cl    56.4       99.40    SOURCE2    1   0.0000   0.0000
c3-ss-f     63.4       97.49    SOURCE3    1   0.0000   0.0000
c3-ss-ha    11.1       96.50    SOURCE2    1   0.0000   0.0000
c3-ss-i     56.0      100.00    SOURCE3    1   0.0000   0.0000
c3-ss-n     63.7      100.30    SOURCE3    4   0.4972   0.6579
c3-ss-n2    65.9       96.42    SOURCE3    5   1.1712   1.3604
c3-ss-n3    64.1       98.83    SOURCE3    3   0.2742   0.2909
c3-ss-n4    62.9       97.79    SOURCE3    3   0.1887   0.2002
c3-ss-na    63.5      100.14    SOURCE3   12   1.3814   1.7415
c3-ss-nh    63.7      100.63    SOURCE3    1   0.0000   0.0000
c3-ss-no    62.4       98.62    SOURCE3    1   0.0000   0.0000
c3-ss-o     64.7      106.60    SOURCE3    2   1.6714   1.6714
c3-ss-oh    65.3       98.28    SOURCE3    2   1.4326   1.4326
c3-ss-os    65.0       98.21    SOURCE3    4   1.4684   1.7097
c3-ss-p2    80.2       98.41    SOURCE3    8   0.8438   0.9454
c3-ss-p3    76.3       98.70    SOURCE3    3   0.0336   0.0356
c3-ss-p4    76.9       98.16    SOURCE3    4   0.1322   0.1361
c3-ss-p5    76.4       99.03    SOURCE3    3   0.5264   0.5584
c3-ss-s     59.9      101.90    SOURCE3    1   0.0000   0.0000
c3-ss-s4    60.1       96.37    SOURCE3    3   0.0190   0.0202
c3-ss-s6    60.9       96.76    SOURCE3    3   1.4784   1.5680
c3-ss-sh    60.4      101.93    SOURCE3    1   0.0000   0.0000
c3-ss-ss    59.8      104.90    SOURCE3   25   3.6163   3.9326
ca-ss-ca    62.4       99.92    SOURCE3    1   0.0000   0.0000
ca-ss-cc    63.9       96.98    SOURCE3    2   0.0000   0.0000
ca-ss-cd    63.9       96.98    SOURCE3    2   0.0000   0.0000
ca-ss-cl    56.5      101.05    SOURCE3    1   0.0000   0.0000
ca-ss-n     65.8       97.16    SOURCE0    1                  
ca-ss-na    64.8       99.32    SOURCE0    1                  
ca-ss-nc    69.2       94.76    SOURCE3    1   0.0000   0.0000
ca-ss-nd    69.2       94.76    SOURCE3    1  same as ca-ss-nc
cc-ss-cc    67.0       89.91    SOURCE3   11   2.0978   2.2164
cd-ss-cd    67.0       89.91    SOURCE3   11   2.0978   2.2164
cc-ss-cd    61.2      107.91    SOURCE3    1   0.0000   0.0000
cc-ss-nc    69.7       95.66    SOURCE3    3   0.0000   0.0000
cd-ss-nd    69.7       95.66    SOURCE3    3   0.0000   0.0000
cc-ss-os    66.5       98.81    SOURCE3    2   2.1583   2.1583
cd-ss-os    66.5       98.81    SOURCE3    2  same as cc-ss-os
cc-ss-ss    61.5      102.46    SOURCE3    2   0.0000   0.0000
cd-ss-ss    61.5      102.46    SOURCE3    2  same as cc-ss-ss
cd-ss-n     66.4       97.16    SOURCE3    1   0.0000   0.0000
cc-ss-n     66.4       97.16    SOURCE3    1  same as cd-ss-n 
cd-ss-na    65.4       99.33    SOURCE3   18   1.9415   2.5847
cc-ss-na    65.4       99.33    SOURCE3   18  same as cd-ss-na
cl-ss-cl    52.4      103.37    SOURCE3    1   0.0000   0.0000
cx-ss-cx    87.5       48.30    SOURCE2    1   0.0000   0.0000
f -ss-f     66.2       98.30    SOURCE2    1   0.0000   0.0000
f -ss-ss    59.9      108.30    SOURCE2    1   0.0000   0.0000
i -ss-i     58.1      106.29    SOURCE3    1   0.0000   0.0000
n -ss-n     66.4      103.10    SOURCE3    1   0.0000   0.0000
n2-ss-n2    71.1       96.75    SOURCE3    1   0.0000   0.0000
n3-ss-n3    66.5      102.34    SOURCE3    1   0.0000   0.0000
n4-ss-n4    63.6      101.19    SOURCE3    1   0.0000   0.0000
na-ss-na    65.9      102.81    SOURCE3    1   0.0000   0.0000
nc-ss-nc    74.4       99.50    SOURCE2    1   0.0000   0.0000
nd-ss-nd    74.4       99.50    SOURCE2    1  same as nc-ss-nc
nh-ss-nh    65.3      107.89    SOURCE3    1   0.0000   0.0000
no-ss-no    61.4      106.43    SOURCE3    1   0.0000   0.0000
o -ss-o     69.8      119.30    SOURCE2    1   0.0000   0.0000
o -ss-p5    78.8      106.41    SOURCE3    1   0.0000   0.0000
o -ss-s6    62.4      105.39    SOURCE0    1                  
o -ss-ss    62.0      112.70    SOURCE2    1   0.0000   0.0000
oh-ss-oh    68.2      104.25    SOURCE3    1   0.0000   0.0000
os-ss-os    67.8      102.99    SOURCE3    1   0.0000   0.0000
p2-ss-p2   105.5       99.52    SOURCE3    1   0.0000   0.0000
p3-ss-p3    96.8      101.67    SOURCE0    1                  
p5-ss-p5   103.5       89.83    SOURCE3    1   0.0000   0.0000
s -ss-s     57.7      115.04    SOURCE0    1                  
s4-ss-s4    60.9       96.08    SOURCE3    1   0.0000   0.0000
s4-ss-s6    59.9      101.26    SOURCE0    1                  
s6-ss-s6    60.5      101.81    SOURCE3    1   0.0000   0.0000
sh-ss-sh    60.3      107.54    SOURCE3    1   0.0000   0.0000
sh-ss-ss    60.8      106.53    SOURCE0    1                  
ss-ss-ss    60.4      108.71    SOURCE3    1   0.0000   0.0000
c -sx-c     62.8       86.85    SOURCE3    1   0.0000   0.0000
c -sx-c3    62.0       92.71    SOURCE3    3   0.2918   0.3095
c -sx-o     63.5      106.17    SOURCE3    5   0.8807   0.9477
c3-sx-ca    62.6       95.00    SOURCE3    1   0.0000   0.0000
c3-sx-ce    62.8       94.95    SOURCE3    3   0.0006   0.0007
c3-sx-cf    62.8       94.95    SOURCE3    3  same as c3-sx-ce
c3-sx-ne    65.3       90.06    SOURCE3    5   1.4630   1.9627
c3-sx-nf    65.3       90.06    SOURCE3    5  same as c3-sx-ne
c3-sx-o     64.9      107.88    SOURCE3   30   0.7662   0.8721
c3-sx-pe    77.0       94.32    SOURCE3    7   0.5270   0.5547
c3-sx-pf    77.0       94.32    SOURCE3    7  same as c3-sx-pe
c3-sx-px    74.3       96.46    SOURCE3    3   1.2587   1.3351
c3-sx-py    74.1       95.67    SOURCE3    1   0.0000   0.0000
c3-sx-sx    57.2       91.47    SOURCE3    4   1.9919   1.9919
c3-sx-sy    58.7       95.47    SOURCE3    3   2.6797   2.8422
ca-sx-ca    62.6       95.21    SOURCE3    1   0.0000   0.0000
ca-sx-o     65.3      106.92    SOURCE3    3   0.3800   0.4031
ce-sx-ce    63.0       94.96    SOURCE3    1   0.0000   0.0000
cf-sx-cf    63.0       94.96    SOURCE3    1  same as ce-sx-ce
ce-sx-o     65.4      107.47    SOURCE3    5   0.3064   0.3128
cf-sx-o     65.4      107.47    SOURCE3    5  same as ce-sx-o 
ne-sx-ne    66.4       90.17    SOURCE3    1   0.0000   0.0000
nf-sx-nf    66.4       90.17    SOURCE3    1  same as ne-sx-ne
ne-sx-o     65.4      109.20    SOURCE3    7   1.3979   1.4542
nf-sx-o     65.4      109.20    SOURCE3    7  same as ne-sx-o 
o -sx-pe    77.0      106.43    SOURCE3    9   2.1093   2.8345
o -sx-pf    77.0      106.43    SOURCE3    9  same as o -sx-pe
o -sx-px    75.2      104.77    SOURCE3    3   1.8677   1.9810
o -sx-py    73.1      109.13    SOURCE3    7   5.2928   5.6840
o -sx-sx    55.7      104.65    SOURCE3    6   2.8778   3.0524
o -sx-sy    59.4      103.41    SOURCE3    5   0.7671   0.9618
pe-sx-pe    99.2       92.62    SOURCE3    1   0.0000   0.0000
pf-sx-pf    99.2       92.62    SOURCE3    1  same as pe-sx-pe
py-sx-py   110.1       69.23    SOURCE3    3  16.4184  17.4143
sx-sx-sx    58.6       84.90    SOURCE3    1   0.0000   0.0000
sy-sx-sy    59.2       93.52    SOURCE3    1   0.0000   0.0000
c -sy-c     59.2       99.81    SOURCE3    1   0.0000   0.0000
c -sy-c3    60.1      101.25    SOURCE3    3   1.1172   1.1850
c -sy-o     64.1      107.23    SOURCE3   10   0.8191   0.8425
c3-sy-ca    60.9      103.17    SOURCE3    1   0.0000   0.0000
c3-sy-ce    60.8      103.81    SOURCE3    3   0.3175   0.3368
c3-sy-cf    60.8      103.81    SOURCE3    3  same as c3-sy-ce
c3-sy-ne    63.0      103.12    SOURCE3    5   3.6732   4.1882
c3-sy-nf    63.0      103.12    SOURCE3    5  same as c3-sy-ne
c3-sy-o     66.0      108.48    SOURCE3   62   0.7297   0.8576
c3-sy-pe    71.8      106.03    SOURCE3    6   2.3845   2.6117
c3-sy-pf    71.8      106.03    SOURCE3    6  same as c3-sy-pe
c3-sy-px    71.7      103.62    SOURCE3    3   0.6673   0.7078
c3-sy-py    73.5      103.39    SOURCE3    3   0.4302   0.4563
c3-sy-sx    56.3      104.64    SOURCE3    3   4.3630   4.6276
c3-sy-sy    57.4      100.78    SOURCE3    4   1.1633   1.1633
ca-sy-ca    62.1       99.34    SOURCE3    3   4.9868   5.2893
ca-sy-nh    65.2      100.83    SOURCE3    1   0.0000   0.0000
ca-sy-o     65.8      108.73    SOURCE3   26   1.1018   1.2638
ca-sy-oh    65.7      101.84    SOURCE3    4   0.9524   1.1069
ca-sy-os    67.6       92.98    SOURCE3    1   0.0000   0.0000
ce-sy-ce    61.1      102.78    SOURCE3    1   0.0000   0.0000
cf-sy-cf    61.1      102.78    SOURCE3    1  same as ce-sy-ce
ce-sy-o     66.4      107.25    SOURCE3   10   0.5364   0.5477
cf-sy-o     66.4      107.25    SOURCE3   10  same as ce-sy-o 
na-sy-na    67.7       98.04    SOURCE0    1                  
nc-sy-nc    75.2       98.04    SOURCE0    2                  
nd-sy-nd    75.2       98.04    SOURCE0    2                  
ne-sy-ne    66.6       98.62    SOURCE3    1   0.0000   0.0000
nf-sy-nf    66.6       98.62    SOURCE3    1  same as ne-sy-ne
ne-sy-o     68.9      107.06    SOURCE3   14   2.1834   2.2705
nf-sy-o     68.9      107.06    SOURCE3   14  same as ne-sy-o 
nh-sy-o     70.9      108.46    SOURCE3    2   0.0000   0.0000
o -sy-o     72.4      121.88    SOURCE3   46   0.7319   0.9495
o -sy-oh    72.7      106.93    SOURCE3    8   0.6101   0.7424
o -sy-os    70.6      107.62    SOURCE3    2   0.0000   0.0000
o -sy-pe    75.4      106.90    SOURCE3   12   1.4233   1.4524
o -sy-pf    75.4      106.90    SOURCE3   12  same as o -sy-pe
o -sy-px    74.4      106.17    SOURCE3    6   0.6656   0.7059
o -sy-py    76.5      106.67    SOURCE3   10   0.6188   0.6478
o -sy-sx    58.6      106.33    SOURCE3   10   1.9984   2.0456
o -sy-sy    58.8      106.19    SOURCE3   12   0.1653   0.1754
py-sy-py    92.8      104.49    SOURCE3    1   0.0000   0.0000
sx-sy-sx    56.7      101.99    SOURCE3    1   0.0000   0.0000
sy-sy-sy    56.5      103.29    SOURCE3    1   0.0000   0.0000
br-n1-c1    51.1      180.00    HF/6-31G*
c1-n1-c1    64.9      179.92    HF/6-31G*
c1-n1-c2    60.2      177.73    HF/6-31G*
c1-n1-c3    59.9      180.00    HF/6-31G*
c1-n1-ca    59.9      179.99    HF/6-31G*
c1-n1-cl    50.1      179.95    HF/6-31G*
c1-n1-f     55.9      179.96    HF/6-31G*
c1-n1-hn    45.6      179.98    HF/6-31G*
c1-n1-i     46.2      179.95    HF/6-31G*
c1-n1-n1    66.9      180.00    HF/6-31G*
c1-n1-n2    65.7      171.56    HF/6-31G*
c1-n1-n3    60.7      175.59    HF/6-31G*
c1-n1-n4    59.7      179.69    HF/6-31G*
c1-n1-na    59.9      180.00    HF/6-31G*
c1-n1-nh    60.9      176.35    HF/6-31G*
c1-n1-o     62.6      179.95    HF/6-31G*
c1-n1-oh    62.9      174.31    HF/6-31G*
c1-n1-os    62.2      176.61    HF/6-31G*
c1-n1-p2    83.5      172.83    HF/6-31G*
c1-n1-p3    68.7      173.51    HF/6-31G*
c1-n1-p4    68.7      173.64    HF/6-31G*
c1-n1-p5    71.5      177.28    HF/6-31G*
c1-n1-s     53.3      179.99    HF/6-31G*
c1-n1-s2    60.3      178.11    HF/6-31G*
c1-n1-s4    55.2      169.60    HF/6-31G*
c1-n1-s6    61.8      175.92    HF/6-31G*
c1-n1-sh    55.7      174.25    HF/6-31G*
c1-n1-ss    55.4      176.06    HF/6-31G*
c1-ng-ng    51.9      179.97    HF/6-31G*
c2-c1-n1    63.1      180.00    HF/6-31G*
c2-c2-n1    71.7      122.98    HF/6-31G*
c2-n1-n1    61.6      180.00    HF/6-31G*
c2-n2-n1    75.5      115.09    HF/6-31G*
c2-na-n1    66.3      124.81    HF/6-31G*
c3-n1-n1    58.8      180.00    HF/6-31G*
c3-os-n1    66.3      113.50    HF/6-31G*
c3-ss-n1    65.9       98.44    HF/6-31G*
ca-ca-n1    63.4      118.50    HF/6-31G*
ca-n1-n1    59.0      180.00    HF/6-31G*
ca-nh-n1    69.4      117.13    HF/6-31G*
cl-n1-n1    51.4      179.94    HF/6-31G*
f -n1-n1    57.4      179.93    HF/6-31G*
h1-c3-n1    60.3      107.31    HF/6-31G*
hn-n1-n1    47.1      179.91    HF/6-31G*
hn-n3-n1    52.0      110.17    HF/6-31G*
hn-n4-n1    51.8      109.39    HF/6-31G*
hn-nh-n1    52.3      110.57    HF/6-31G*
ho-oh-n1    52.5      107.81    HF/6-31G*
hp-p3-n1    31.3       92.98    HF/6-31G*
hp-p4-n1    30.5       99.91    HF/6-31G*
hp-p5-n1    31.1      101.32    HF/6-31G*
hs-s4-n1    51.2       90.51    HF/6-31G*
hs-s6-n1    54.7       97.27    HF/6-31G*
hs-sh-n1    51.7       93.51    HF/6-31G*
i -n1-n1    47.3      179.94    HF/6-31G*
n1-n1-n1    69.0      179.97    HF/6-31G*
n1-n1-n2    67.7      171.57    HF/6-31G*
n1-n1-n3    62.5      175.09    HF/6-31G*
n1-n1-n4    61.3      179.91    HF/6-31G*
n1-n1-na    61.6      179.97    HF/6-31G*
n1-n1-nh    62.7      176.00    HF/6-31G*
n1-n1-o     64.4      179.94    HF/6-31G*
n1-n1-oh    64.8      173.77    HF/6-31G*
n1-n1-os    64.0      176.12    HF/6-31G*
n1-n1-p2    69.4      174.71    HF/6-31G*
n1-n1-p3    70.2      174.27    HF/6-31G*
n1-n1-s     54.6      179.96    HF/6-31G*
n1-n1-sh    57.0      175.07    HF/6-31G*
n1-n1-ss    56.9      175.61    HF/6-31G*
n1-p4-o     49.7      114.59    HF/6-31G*
n1-p5-o     44.7      113.78    HF/6-31G*
n1-s2-o     73.1      108.46    HF/6-31G*
n1-s4-o     70.2      110.09    HF/6-31G*
n1-s6-o     78.8      107.52    HF/6-31G*
n1-c1-n1    70.2      180.00    HF/6-31G*
n1-c2-n1    73.6      124.15    HF/6-31G*
n1-c3-n1    80.0      105.07    HF/6-31G*
n1-ca-n1    75.8      117.03    HF/6-31G*
n1-n2-n1    80.8      112.00    HF/6-31G*
n1-n3-n1    72.4      113.21    HF/6-31G*
n1-n4-n1    72.7      110.67    HF/6-31G*
n1-no-o     73.8      115.00    HF/6-31G* 
n1-nh-n1    75.1      106.71    HF/6-31G*
n1-os-n1    70.3      117.79    HF/6-31G*
n1-ss-n1    73.1       96.96    HF/6-31G*
n1-s4-n1    72.4       94.02    HF/6-31G*
n1-s6-n1    83.7       95.52    HF/6-31G*
n1-p2-n1    46.5       86.22    HF/6-31G*
n1-p3-n1    45.9       90.44    HF/6-31G*
n1-p4-n1    43.5      100.61    HF/6-31G*
n1-p5-n1    45.8      101.55    HF/6-31G*
o -c1-o     69.3      180.00    Guess
c3-c1-c3    51.7      180.00    Guess
ca-c1-ca    52.8      180.00    Guess
f -c1-f     58.2      180.00    Guess
cl-c1-cl    46.6      180.00    Guess
br-c1-br    57.8      180.00    Guess
i -c1-i     53.4      180.00    Guess
s -c1-s     54.6      180.00    Guess
s2-c1-s2    55.8      180.00    Guess
s4-c1-s4    51.0      180.00    Guess
s6-c1-s6    51.7      180.00    Guess
sh-c1-sh    53.0      180.00    Guess
ss-c1-ss    53.0      180.00    Guess
oh-c1-oh    60.9      180.00    Guess
os-c1-os    61.0      180.00    Guess
p2-c1-p2    80.6      180.00    Guess
p3-c1-p3    79.7      180.00    Guess
p4-c1-p4    79.7      180.00    Guess
p5-c1-p5    81.4      180.00    Guess
n -c1-n     60.0      180.00    Guess
n2-c1-n2    66.0      180.00    Guess
n3-c1-n3    57.4      180.00    Guess
n4-c1-n4    56.3      180.00    Guess
nh-c1-nh    59.0      180.00    Guess
no-c1-no    56.8      180.00    Guess
na-c1-na    58.6      180.00    Guess
na-c1-na    58.6      180.00    Guess
na-c1-na    58.6      180.00    Guess

X -c -c -X    4    1.200       180.000           2.000
X -c -c1-X    2    0.000       180.000           2.000     
X -c -cg-X    2    0.000       180.000           2.000      same as X-c-c1-X 
X -c -ch-X    2    0.000       180.000           2.000     
X -c -c2-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -cu-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -cv-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -ce-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -cf-X    4    8.700       180.000           2.000      intrpol.bsd.on C6H6
X -c -c3-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
X -c -cx-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
X -c -cy-X    6    0.000       180.000           2.000      JCC, 7, (1986), 230
X -c -ca-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -c -cc-X    4   11.500       180.000           2.000      statistic value 
X -c -cd-X    4   11.500       180.000           2.000      statistic value 
X -c -n -X    4   10.000       180.000           2.000      AA,NMA (no c-n3, c-n4, c-nh)
X -c -n2-X    2    8.300       180.000           2.000      double bond, same as X-c2-n2-X
X -c -nc-X    2    8.00        180.000           2.000      same as X-C-NC-X 
X -c -nd-X    2    8.00        180.000           2.000      same as X-C-NC-X 
X -c -ne-X    2    0.400       180.000           2.000      single bond
X -c -nf-X    2    0.400       180.000           2.000      single bond
X -c -na-X    4    5.800       180.000          -2.000
X -c -na-X    4    1.400       180.000           4.000
X -c -no-X    4    1.800       180.000           2.000      
X -c -oh-X    2    4.600       180.000           2.000      Junmei et al, 1999
X -c -os-X    2    5.400       180.000           2.000      Junmei et al, 1999
X -c -pc-X    2    4.000       180.000           2.000      estimated   
X -c -p2-X    2   13.300       180.000           2.000      double bond, same as X-c2-p2-X 
X -c -pc-X    2    4.000       180.000           2.000      estimated   
X -c -pd-X    2    4.000       180.000           2.000      estimated 
X -c -pe-X    2    0.000       180.000           2.000      single bond
X -c -pf-X    2    0.000       180.000           2.000      single bond
X -c -p3-X    4    6.200       180.000           2.000
X -c -p4-X    4    5.400       180.000           2.000
X -c -px-X    4    5.400       180.000           2.000     
X -c -p5-X    4    4.000         0.000           2.000
X -c -py-X    4    4.000         0.000           2.000      
X -c -sh-X    2    4.500       180.000           2.000
X -c -ss-X    2    6.200       180.000           2.000
X -c -s4-X    4    0.800       180.000           2.000
X -c -sx-X    4    0.800       180.000           2.000     
X -c -s6-X    6    3.000         0.000           2.000
X -c -sy-X    6    3.000         0.000           2.000    
X -c1-c1-X    1    0.000       180.000           2.000      for both triple and single bonds
X -c1-cg-X    1    0.000       180.000           2.000      for both triple and single bonds
X -c1-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
X -cg-cg-X    1    0.000       180.000           2.000      for both triple and single bonds
X -ch-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
X -cg-ch-X    1    0.000       180.000           2.000      for both triple and single bonds
X -c1-c2-X    2    0.000       180.000           2.000     
X -c1-c3-X    3    0.000       180.000           2.000     
X -c1-ca-X    2    0.000       180.000           2.000     
X -c1-cb-X    2    0.000       180.000           2.000     
X -c1-cc-X    2    0.000       180.000           2.000     
X -c1-cd-X    2    0.000       180.000           2.000     
X -c1-ce-X    2    0.000       180.000           2.000     
X -c1-cf-X    2    0.000       180.000           2.000     
X -c1-cu-X    2    0.000       180.000           2.000     
X -c1-cv-X    2    0.000       180.000           2.000     
X -c1-cx-X    3    0.000       180.000           2.000     
X -c1-cy-X    3    0.000       180.000           2.000     
X -c1-n -X    2    0.000       180.000           2.000     
X -c1-n2-X    1    0.000       180.000           2.000     
X -c1-n3-X    2    0.000       180.000           2.000     
X -c1-n4-X    3    0.000       180.000           2.000     
X -c1-na-X    2    0.000       180.000           2.000     
X -c1-nb-X    2    0.000       180.000           2.000     
X -c1-nc-X    2    0.000       180.000           2.000     
X -c1-nd-X    2    0.000       180.000           2.000     
X -c1-ne-X    2    0.000       180.000           2.000     
X -c1-nf-X    2    0.000       180.000           2.000     
X -c1-nh-X    2    0.000       180.000           2.000     
X -c1-no-X    2    0.000       180.000           2.000     
X -c1-oh-X    1    0.000       180.000           2.000     
X -c1-os-X    1    0.000       180.000           2.000     
X -c1-p2-X    1    0.000       180.000           2.000     
X -c1-pb-X    1    0.000       180.000           2.000     
X -c1-pc-X    1    0.000       180.000           2.000     
X -c1-pd-X    1    0.000       180.000           2.000     
X -c1-pe-X    1    0.000       180.000           2.000     
X -c1-pf-X    1    0.000       180.000           2.000     
X -c1-p3-X    2    0.000       180.000           2.000     
X -c1-p4-X    2    0.000       180.000           2.000     
X -c1-px-X    2    0.000       180.000           2.000     
X -c1-p5-X    3    0.000       180.000           2.000     
X -c1-py-X    3    0.000       180.000           2.000     
X -c1-s2-X    1    0.000       180.000           2.000     
X -c1-sh-X    1    0.000       180.000           2.000     
X -c1-ss-X    1    0.000       180.000           2.000     
X -c1-s4-X    2    0.000       180.000           2.000     
X -c1-sx-X    2    0.000       180.000           2.000     
X -c1-s6-X    3    0.000       180.000           2.000     
X -c1-sy-X    3    0.000       180.000           2.000     
X -c2-c2-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -c2-ce-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -c2-cf-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -ce-cf-X    4   26.600       180.000           2.000      c2=c2 double bond, intrpol.bsd.on C6H6
X -ce-ce-X    4    4.000       180.000           2.000      c2-c2 single bond, parm99 
X -cf-cf-X    4    4.000       180.000           2.000      c2-c2 single bond, parm99 
X -cc-cd-X    4   16.000       180.000           2.000      statistic value of parm94
X -cc-cc-X    4   16.000       180.000           2.000      statistic value of parm94
X -cd-cd-X    4   16.000       180.000           2.000      statistic value of parm94
X -c2-c3-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c2-ca-X    4   10.200       180.000           2.000      intrpol.bsd.on C6H6
X -c2-n -X    4    2.600       180.000           2.000
X -c2-n2-X    2    8.300       180.000           2.000      double bond, parm99
X -c2-ne-X    2    8.300       180.000           2.000      double bond, parm99
X -c2-nf-X    2    8.300       180.000           2.000      double bond, parm99
X -ce-ne-X    2    1.600       180.000           2.000      single bond
X -cf-nf-X    2    1.600       180.000           2.000      single bond
X -c2-nc-X    2    9.500       180.000           2.000      statistic value from parm94
X -c2-nd-X    2    9.500       180.000           2.000      statistic value from parm94
X -cc-nd-X    2    9.500       180.000           2.000      statistic value from parm94
X -cd-nc-X    2    9.500       180.000           2.000      statistiv value from parm94
X -cc-nc-X    2    9.500       180.000           2.000      statistic value from parm94
X -cd-nd-X    2    9.500       180.000           2.000      statistiv value from parm94
X -c2-n3-X    4    1.200       180.000           2.000      intrpol.  
X -c2-n4-X    6    0.000       180.000           3.000      intrpol. 
X -c2-na-X    4    2.500       180.000           2.000
X -cc-na-X    4    6.800       180.000           2.000      statistic value from parm94
X -cd-na-X    4    6.800       180.000           2.000      statistic value from parm94
X -c2-nh-X    4    2.700       180.000           2.000
X -c2-no-X    4    3.000       180.000           2.000
X -c2-oh-X    2    2.100       180.000           2.000      parm99 
X -c2-os-X    2    2.100       180.000           2.000      parm99 
X -c2-p2-X    2   13.300       180.000           2.000      double bond
X -c2-pe-X    2   13.300       180.000           2.000      double bond
X -c2-pf-X    2   13.300       180.000           2.000      double bond
X -ce-pf-X    2   13.300       180.000           2.000      double bond
X -ce-pe-X    2    1.900       180.000           2.000      single bond
X -cf-pf-X    2    1.900       180.000           2.000      single bond
X -c2-pc-X    2    9.500       180.000           2.000      estimated 
X -c2-pd-X    2    9.500       180.000           2.000      estimated 
X -cc-pc-X    2    9.500       180.000           2.000      estimated 
X -cc-pd-X    2    9.500       180.000           2.000      estimated 
X -cd-pc-X    2    9.500       180.000           2.000      estimated 
X -cd-pd-X    2    9.500       180.000           2.000      estimated
X -c2-p3-X    4    1.800       180.000           2.000
X -c2-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!  
X -ce-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!  
X -cf-p4-X    4   26.600       180.000           2.000      c2=p4 double bond !!!  
X -c2-px-X    4    1.300         0.000           2.000
X -ce-px-X    4    1.300         0.000           2.000
X -cf-px-X    4    1.300         0.000           2.000
X -c2-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
X -ce-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
X -cf-p5-X    6   39.900       180.000           2.000      c2=p5 double bond !!!
X -c2-py-X    6    8.600       180.000           2.000
X -ce-py-X    6    8.600       180.000           2.000
X -cf-py-X    6    8.600       180.000           2.000
X -c2-sh-X    2    1.000       180.000           2.000
X -c2-ss-X    2    2.200       180.000           2.000
X -c2-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
X -ce-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
X -cf-s4-X    4   26.600       180.000           2.000      c2=s4 double bond  !!!
X -c2-sx-X    4    2.400         0.000           2.000
X -ce-sx-X    4    2.400         0.000           2.000
X -cf-sx-X    4    2.400         0.000           2.000
X -c2-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
X -ce-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
X -cf-s6-X    6   39.900       180.000           2.000      c2=s6 double bond  !!!
X -c2-sy-X    6    7.600       180.000           2.000
X -ce-sy-X    6    7.600       180.000           2.000
X -cf-sy-X    6    7.600       180.000           2.000
X -c3-c3-X    9    1.400         0.000           3.000      JCC,7,(1986),230
X -cx-cx-X    9    1.400         0.000           3.000      same as X-c3-c3-X 
X -cy-cy-X    9    1.400         0.000           3.000      same as X-c3-c3-X 
X -c3-ca-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-n -X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -cx-n -X    6    0.000         0.000           2.000      same as X-c3-n-X 
X -cy-n -X    6    0.000         0.000           2.000      same as X-c3-n-X
X -c3-n2-X    6    0.000         0.000           3.000      JCC,7,(1986),230
X -c3-ne-X    6    0.000         0.000           3.000      JCC,7,(1986),230
X -c3-nf-X    6    0.000         0.000           3.000      JCC,7,(1986),230
X -c3-n3-X    6    1.800         0.000           3.000      Junmei et al, 1999 
X -c3-n4-X    9    1.400         0.000           3.000      JCC,7,(1986),230
X -c3-na-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-nh-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-no-X    6    0.000         0.000           2.000      JCC,7,(1986),230
X -c3-oh-X    3    0.500         0.000           3.000      JCC,7,(1986),230
X -c3-os-X    3    1.150         0.000           3.000      JCC,7,(1986),230
X -c3-p2-X    3    0.800       180.000           2.000
X -c3-pe-X    3    0.800       180.000           2.000
X -c3-pf-X    3    0.800       180.000           2.000
X -c3-p3-X    6    0.800         0.000           3.000
X -c3-p4-X    6    0.800         0.000           3.000
X -c3-px-X    6    0.800         0.000           3.000
X -c3-p5-X    9    0.200         0.000           3.000
X -c3-py-X    9    0.200         0.000           3.000
X -c3-sh-X    3    0.750         0.000           3.000      JCC,7,(1986),230
X -c3-ss-X    3    1.000         0.000           3.000      JCC,7,(1986),230
X -c3-s4-X    6    1.200         0.000           3.000      
X -c3-sx-X    6    1.200         0.000           3.000      
X -c3-s6-X    9    1.300         0.000           3.000     
X -c3-sy-X    9    1.300         0.000           3.000     
X -c3-cc-X    6    0.000         0.000           3.000      same as X-c3-ca-X
X -c3-cd-X    6    0.000         0.000           3.000      same as X-c3-ca-X
X -ca-ca-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -ca-cc-X    4   14.500       180.000           2.000      added by EAJF Peters
X -ca-cp-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -ca-cq-X    4   14.500       180.000           2.000      intrpol.bsd.on C6H6
X -cp-cp-X    4    4.000       180.000           2.000      estimated, intrpol. 
X -cq-cq-X    4    4.000       180.000           2.000      estimated, intrpol. 
X -ca-n -X    4    1.800       180.000           2.000
X -ca-n2-X    2    0.000       180.000           3.000
X -ca-ne-X    2    0.000       180.000           3.000
X -ca-nf-X    2    0.000       180.000           3.000
X -ca-n4-X    4    7.000         0.000           2.000
X -ca-na-X    4    1.200       180.000           2.000
X -ca-nb-X    2    9.60        180.0             2.000      same as X-CA-NC-X
X -ca-nc-X    2    9.60        180.0             2.000      same as X-CA-NC-X
X -ca-nd-X    2    9.60        180.0             2.000      same as X-CA-NC-X
X -ca-nh-X    4    4.200       180.000           2.000
X -cc-nh-X    4    4.200       180.000           2.000      same as X-ca-nh-X
X -cd-nh-X    4    4.200       180.000           2.000      same as X-ca-nh-X
X -ca-no-X    4    2.400       180.000           2.000
X -ca-oh-X    2    1.800       180.000           2.000      Junmei et al, 99
X -ca-os-X    2    1.800       180.000           2.000      same as X-ca-oh-X 
X -ca-p2-X    2    1.200       180.000           2.000
X -ca-pe-X    2    1.200       180.000           2.000      same as X-ca-p2-X
X -ca-pf-X    2    1.200       180.000           2.000      same as X-ca-p2-X
X -ca-pc-X    2    9.600       180.000           2.000      estimated, intrpol 
X -ca-pd-X    2    9.600       180.000           2.000      estimated, intrpol 
X -ca-p3-X    4    0.000       180.000           2.000
X -ca-p4-X    4    2.100       180.000           2.000
X -ca-px-X    4    2.100       180.000           2.000      estimated, same as X-ca-p4-X
X -ca-p5-X    6    8.800       180.000           2.000
X -ca-py-X    6    8.800       180.000           2.000      estimated, same as X-ca-p5-X
X -ca-sh-X    2    0.000       180.000           2.000
X -ca-ss-X    2    0.800       180.000           2.000
X -ca-s4-X    4    1.200         0.000           2.000
X -ca-sx-X    4    1.200         0.000           2.000      estimated, same as X-ca-s4-X
X -ca-s6-X    6    7.800       180.000           2.000
X -ca-sy-X    6    7.800       180.000           2.000      estimated, same as X-ca-s6-X
X -n -cc-X    4    6.600       180.000           2.000      statistic value from parm94
X -n -cd-X    4    6.600       180.000           2.000      statistic value from parm94
X -n -n -X    4    4.600         0.000           2.000
X -n -n2-X    2    0.800         0.000           2.000
X -n -ne-X    2    0.800         0.000           2.000
X -n -nf-X    2    0.800         0.000           2.000
X -n -n3-X    4    4.300         0.000           2.000
X -n -n4-X    4    3.800         0.000           2.000
X -n -na-X    4    2.800         0.000           2.000
X -n -nc-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -nd-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -nh-X    4    4.400         0.000           2.000
X -n -no-X    4    5.500       180.000           2.000
X -n -oh-X    2    3.000         0.000           2.000
X -n -os-X    2    2.200         0.000           2.000
X -n -p2-X    2    2.000       180.000           2.000
X -n -pe-X    2    2.000       180.000           2.000
X -n -pf-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -pc-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n -pd-X    2    2.000       180.000           2.000
X -n -p3-X    4    9.000         0.000           2.000
X -n -p4-X    4    1.300         0.000           2.000
X -n -px-X    4    1.300         0.000           2.000
X -n -p5-X    6   13.200       180.000           2.000
X -n -py-X    6   13.200       180.000           2.000
X -n -sh-X    2    2.200         0.000           2.000
X -n -ss-X    2    3.000         0.000           2.000
X -n -s4-X    4    6.000         0.000           3.000
X -n -sx-X    4    6.000         0.000           3.000
X -n -s6-X    6    6.600       180.000           2.000
X -n -sy-X    6    6.600       180.000           2.000
X -n1-c2-X    2    0.000       180.000           2.000     
X -n1-c3-X    3    0.000       180.000           2.000     
X -n1-ca-X    2    0.000       180.000           2.000     
X -n1-cb-X    2    0.000       180.000           2.000     
X -n1-cc-X    2    0.000       180.000           2.000     
X -n1-cd-X    2    0.000       180.000           2.000     
X -n1-ce-X    2    0.000       180.000           2.000     
X -n1-cf-X    2    0.000       180.000           2.000     
X -n1-cu-X    2    0.000       180.000           2.000     
X -n1-cv-X    2    0.000       180.000           2.000     
X -n1-cx-X    3    0.000       180.000           2.000     
X -n1-cy-X    3    0.000       180.000           2.000     
X -n1-n -X    2    0.000       180.000           2.000     
X -n1-n1-X    1    0.000       180.000           2.000     
X -n1-n2-X    1    0.000       180.000           2.000     
X -n1-n3-X    2    0.000       180.000           2.000     
X -n1-n4-X    3    0.000       180.000           2.000     
X -n1-na-X    2    0.000       180.000           2.000     
X -n1-nb-X    2    0.000       180.000           2.000     
X -n1-nc-X    2    0.000       180.000           2.000     
X -n1-nd-X    2    0.000       180.000           2.000     
X -n1-ne-X    2    0.000       180.000           2.000     
X -n1-nf-X    2    0.000       180.000           2.000     
X -n1-nh-X    2    0.000       180.000           2.000     
X -n1-no-X    2    0.000       180.000           2.000     
X -n1-oh-X    1    0.000       180.000           2.000     
X -n1-os-X    1    0.000       180.000           2.000     
X -n1-p2-X    1    0.000       180.000           2.000     
X -n1-pb-X    1    0.000       180.000           2.000     
X -n1-pc-X    1    0.000       180.000           2.000     
X -n1-pd-X    1    0.000       180.000           2.000     
X -n1-pe-X    1    0.000       180.000           2.000     
X -n1-pf-X    1    0.000       180.000           2.000     
X -n1-p3-X    2    0.000       180.000           2.000     
X -n1-p4-X    2    0.000       180.000           2.000     
X -n1-px-X    2    0.000       180.000           2.000     
X -n1-p5-X    3    0.000       180.000           2.000     
X -n1-py-X    3    0.000       180.000           2.000     
X -n1-s2-X    1    0.000       180.000           2.000     
X -n1-sh-X    1    0.000       180.000           2.000     
X -n1-ss-X    1    0.000       180.000           2.000     
X -n1-s4-X    2    0.000       180.000           2.000     
X -n1-sx-X    2    0.000       180.000           2.000     
X -n1-s6-X    3    0.000       180.000           2.000     
X -n1-sy-X    3    0.000       180.000           2.000     
X -n2-n2-X    1    3.000       180.000          -2.000      double bond
X -n2-n2-X    1    2.800         0.000           1.000      double bond
X -n2-ne-X    1    3.000       180.000          -2.000      double bond
X -n2-ne-X    1    2.800         0.000           1.000      double bond
X -n2-nf-X    1    3.000       180.000          -2.000      double bond
X -n2-nf-X    1    2.800         0.000           1.000      double bond
X -ne-nf-X    1    3.000       180.000          -2.000      double bond
X -ne-nf-X    1    2.800         0.000           1.000      double bond
X -ne-ne-X    1    1.200       180.000           2.000      single bond, intrpol
X -nf-nf-X    1    1.200       180.000           2.000      single bond, intrpol
X -nc-nc-X    1    4.000       180.000           2.000      estimated, intrpol 
X -nd-nd-X    1    4.000       180.000           2.000      estimated, intrpol  
X -nc-nd-X    1    4.000       180.000           2.000      estimated, intrpol 
X -n2-nc-X    1    3.000       180.000          -2.000      same as X-n2-n2-X
X -n2-nc-X    1    2.800         0.000           1.000      
X -n2-nd-X    1    3.000       180.000          -2.000      same as X-n2-n2-X 
X -n2-nd-X    1    2.800         0.000           1.000      
X -n2-n3-X    2   12.200       180.000           2.000
X -ne-n3-X    2   12.200       180.000           2.000
X -nf-n3-X    2   12.200       180.000           2.000
X -n2-n4-X    3   24.000       180.000           2.000
X -ne-n4-X    3   24.000       180.000           2.000
X -nf-n4-X    3   24.000       180.000           2.000
X -n2-na-X    2    3.400       180.000           2.000
X -ne-na-X    2    3.400       180.000           2.000
X -nf-na-X    2    3.400       180.000           2.000
X -na-nc-X    2    9.600       180.000           2.000      estimated, intrpol.
X -na-nd-X    2    9.600       180.000           2.000      estimated, intrpol.
X -n2-nh-X    2    5.600       180.000           2.000
X -ne-nh-X    2    5.600       180.000           2.000
X -nf-nh-X    2    5.600       180.000           2.000
X -n2-no-X    2    1.500       180.000           2.000
X -ne-no-X    2    1.500       180.000           2.000
X -nf-no-X    2    1.500       180.000           2.000
X -n2-oh-X    1    3.200       180.000           2.000
X -ne-oh-X    1    3.200       180.000           2.000
X -nf-oh-X    1    3.200       180.000           2.000
X -n2-os-X    1    3.000       180.000           2.000
X -ne-os-X    1    3.000       180.000           2.000
X -nf-os-X    1    3.000       180.000           2.000
X -nc-os-X    1    4.800       180.000           2.000      estimated, intrpol.
X -nc-ss-X    1    4.800       180.000           2.000      estimated, intrpol.
X -n2-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pe-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pf-X    1    5.400       180.000           2.000      estimated, intrpol.
X -ne-pf-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pc-X    1    5.400       180.000           2.000      estimated, intrpol.
X -n2-pd-X    1    5.400       180.000           2.000      estimated, intrpol.
X -nc-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
X -nd-p2-X    1    5.400       180.000           2.000      estimated, intrpol.
X -nc-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
X -nd-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
X -nd-pc-X    1    6.600       180.000           2.000      estimated, intrpol. 
X -nc-pd-X    1    6.600       180.000           2.000      estimated, intrpol. 
X -ne-pe-X    1    0.600         0.000           1.000      single bond
X -nf-pf-X    1    0.600         0.000           1.000      single bond
X -n2-p3-X    2    4.200       180.000           2.000
X -n2-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -ne-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -nf-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -n2-p5-X    3   20.000       180.000           2.000      estimated  !!!
X -ne-p5-X    3    3.000       180.000           3.000
X -nf-p5-X    3    3.000       180.000           3.000
X -ne-px-X    3    3.000       180.000           3.000
X -nf-px-X    3    3.000       180.000           3.000
X -n2-sh-X    1    2.100       180.000           2.000
X -ne-sh-X    1    2.100       180.000           2.000
X -nf-sh-X    1    2.100       180.000           2.000
X -n2-ss-X    1    2.800       180.000          -2.000
X -n2-ss-X    1    1.300       180.000           1.000
X -ne-ss-X    1    2.800       180.000          -2.000
X -ne-ss-X    1    1.300       180.000           1.000
X -nf-ss-X    1    2.800       180.000          -2.000
X -nf-ss-X    1    1.300       180.000           1.000
X -n2-s4-X    2   13.300       180.000           2.000      estimated !!!
X -ne-sx-X    2    3.000       180.000           3.000
X -nf-sx-X    2    3.000       180.000           3.000
X -n2-s6-X    3   20.000       180.000           2.000      estimated  !!!
X -ne-sy-X    3    1.500       180.000          -3.000
X -ne-sy-X    3   20.400       180.000           1.000
X -nf-sy-X    3    1.500       180.000          -3.000
X -nf-sy-X    3   20.400       180.000           1.000
X -n3-n3-X    4    9.000         0.000           2.000
X -n3-n4-X    6    1.500         0.000           3.000
X -n3-na-X    4    6.400         0.000           2.000
X -n3-nh-X    4    7.600         0.000           2.000
X -n3-no-X    4   16.000       180.000           2.000
X -n3-oh-X    1    2.200         0.000           2.000
X -n3-os-X    1    1.800         0.000           2.000
X -n3-p2-X    2    6.400       180.000           2.000
X -n3-pe-X    2    6.400       180.000           2.000
X -n3-pf-X    2    6.400       180.000           2.000
X -n3-p3-X    4    9.400         0.000           2.000
X -n3-p4-X    4    8.400       180.000           2.000
X -n3-px-X    4    8.400       180.000           2.000
X -n3-p5-X    6   18.000       180.000           2.000
X -n3-py-X    6   18.000       180.000           2.000
X -n3-sh-X    1    3.100         0.000           2.000
X -n3-ss-X    1    2.600         0.000           2.000
X -n3-s4-X    4   15.000         0.000           2.000
X -n3-sx-X    4   15.000         0.000           2.000
X -n3-s6-X    6   18.800         0.000           2.000
X -n3-sy-X    6   18.800         0.000           2.000
X -n4-n4-X    9    1.700         0.000           3.000
X -n4-na-X    6    1.400         0.000           3.000
X -n4-nh-X    6    1.100         0.000           3.000
X -n4-no-X    6    0.500       180.000           3.000
X -n4-oh-X    3    1.000         0.000           3.000
X -n4-os-X    3    1.700         0.000           3.000
X -n4-p2-X    3    0.500       180.000           3.000
X -n4-pe-X    3    0.500       180.000           3.000
X -n4-pf-X    3    0.500       180.000           3.000
X -n4-p3-X    6    0.900         0.000           3.000
X -n4-p4-X    4    0.200         0.000           3.000
X -n4-px-X    4    0.200         0.000           3.000
X -n4-p5-X    9    0.800         0.000           3.000
X -n4-py-X    9    0.800         0.000           3.000
X -n4-sh-X    3    2.000         0.000           3.000
X -n4-ss-X    3    1.000         0.000           3.000
X -n4-s4-X    6    1.700         0.000           3.000
X -n4-sx-X    6    1.700         0.000           3.000
X -n4-s6-X    9    1.200         0.000           3.000
X -n4-sy-X    9    1.200         0.000           3.000
X -na-na-X    4    3.600         0.000           2.000
X -na-nh-X    4    4.800         0.000           2.000
X -na-no-X    4   24.000       180.000           2.000
X -na-oh-X    2    2.000         0.000           2.000
X -na-os-X    2    1.300         0.000           2.000
X -na-p2-X    1    1.000       180.000           2.000
X -na-pe-X    1    1.000       180.000           2.000
X -na-pf-X    1    1.000       180.000           2.000
X -na-p3-X    4    5.800         0.000           2.000
X -na-p4-X    4    4.400         0.000           3.000
X -na-px-X    4    4.400         0.000           3.000
X -na-p5-X    6    5.000       180.000           2.000
X -na-py-X    6    5.000       180.000           2.000
X -na-sh-X    2    3.600         0.000           2.000
X -na-ss-X    2   15.600         0.000           2.000
X -na-s4-X    4    4.200         0.000           2.000
X -na-sx-X    4    4.200         0.000           2.000
X -na-s6-X    6   22.000       180.000           2.000
X -na-sy-X    6   22.000       180.000           2.000
X -nh-nh-X    4    7.200       180.000           3.000
X -nh-no-X    4   10.200       180.000           2.000
X -nh-oh-X    2    3.000         0.000           2.000
X -nh-os-X    2    3.000         0.000           1.000
X -nh-p2-X    2    2.800       180.000           2.000
X -nh-pe-X    2    2.800       180.000           2.000
X -nh-pf-X    2    2.800       180.000           2.000
X -nh-p3-X    4    9.400         0.000           2.000
X -nh-p4-X    4    4.700         0.000           3.000
X -nh-px-X    4    4.700         0.000           3.000
X -nh-p5-X    6    4.800         0.000           2.000
X -nh-py-X    6    4.800         0.000           2.000
X -nh-sh-X    2    3.200         0.000           2.000
X -nh-ss-X    2    4.200         0.000           2.000
X -nh-s4-X    4    3.000         0.000          -2.000
X -nh-s4-X    4    0.400       180.000           3.000
X -nh-sx-X    4    3.000         0.000          -2.000
X -nh-sx-X    4    0.400       180.000           3.000
X -nh-s6-X    6    0.600       180.000           2.000
X -nh-sy-X    6    0.600       180.000           2.000
X -no-no-X    4    1.600       180.000          -4.000
X -no-no-X    4    7.200       180.000           2.000
X -no-oh-X    2    7.800       180.000           2.000
X -no-os-X    2    6.000       180.000           2.000
X -no-p2-X    1    0.300       180.000           2.000
X -no-pe-X    1    0.300       180.000           2.000
X -no-pf-X    1    0.300       180.000           2.000
X -no-p3-X    4    7.600       180.000           2.000
X -no-p4-X    4    2.300       180.000           2.000
X -no-px-X    4    2.300       180.000           2.000
X -no-p5-X    6   14.400         0.000          -2.000
X -no-p5-X    6    2.400         0.000           3.000
X -no-py-X    6   14.400         0.000          -2.000
X -no-py-X    6    2.400         0.000           3.000
X -no-sh-X    2    4.600       180.000           2.000
X -no-ss-X    2    5.400       180.000           2.000
X -no-s4-X    4   10.400       180.000           2.000
X -no-sx-X    4   10.400       180.000           2.000
X -no-s6-X    6    2.000         0.000           2.000
X -no-sy-X    6    2.000         0.000           2.000
X -oh-oh-X    1    1.600         0.000           2.000
X -oh-os-X    1    1.600         0.000           2.000
X -oh-p2-X    1    1.500       180.000           2.000
X -oh-pe-X    1    1.500       180.000           2.000
X -oh-pf-X    1    1.500       180.000           2.000
X -oh-p3-X    2    0.800       180.000           3.000
X -oh-p4-X    2    1.400         0.000           1.000
X -oh-px-X    2    1.400         0.000           1.000
X -oh-p5-X    3    1.600         0.000           3.000
X -oh-py-X    3    1.600         0.000           3.000
X -oh-sh-X    1    2.400         0.000           2.000
X -oh-ss-X    1    2.400         0.000           2.000
X -oh-s4-X    2   10.000         0.000           1.000
X -oh-sx-X    2   10.000         0.000           1.000
X -oh-s6-X    3   28.500       180.000           1.000
X -oh-sy-X    3   28.500       180.000           1.000
X -os-os-X    1    1.000         0.000           1.000
X -os-ss-X    1    2.200         0.000           2.000
X -os-sh-X    1    1.800         0.000           2.000
X -os-s4-X    2    3.300         0.000           3.000
X -os-sx-X    2    3.300         0.000           3.000
X -os-s6-X    3    3.600       180.000           2.000
X -os-sy-X    3    3.600       180.000           2.000
X -os-p2-X    1    3.000       180.000          -2.000
X -os-p2-X    1    2.000       180.000           1.000
X -os-pe-X    1    3.000       180.000          -2.000
X -os-pe-X    1    2.000       180.000           1.000
X -os-pf-X    1    3.000       180.000          -2.000
X -os-pf-X    1    2.000       180.000           1.000
X -os-p3-X    2    4.400         0.000           2.000
X -os-p4-X    2    2.100       180.000           2.000
X -os-px-X    2    2.100       180.000           2.000
X -os-p5-X    3    2.400         0.000           2.000
X -os-py-X    3    2.400         0.000           2.000
X -p2-p2-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pe-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pf-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pc-X    1    6.600       180.000           2.000      estimated, intrpol.
X -p2-pd-X    1    6.600       180.000           2.000      estimated, intrpol.
X -pe-pe-X    1    1.200       180.000           2.000      single bond
X -pf-pf-X    1    1.200       180.000           2.000      single bond
X -pc-pc-X    1    7.200       180.000           2.000      estimated, intrpol. 
X -pd-pd-X    1    7.200       180.000           2.000      estimated, intrpol.  
X -pc-pd-X    1    7.200       180.000           2.000      estimated, intrpol. 
X -p2-p3-X    2    2.400         0.000           1.000
X -pe-p3-X    2    2.400         0.000           1.000
X -pf-p3-X    2    2.400         0.000           1.000
X -p2-p4-X    2   13.300       180.000           2.000      estimated  !!!
X -pe-px-X    2    4.900         0.000           2.000
X -pf-px-X    2    4.900         0.000           2.000
X -p2-p5-X    3   20.000       180.000           2.000      estimated  !!!
X -pe-py-X    3    5.700         0.000           1.000
X -pf-py-X    3    5.700         0.000           1.000
X -p2-sh-X    1    1.400       180.000           2.000
X -pe-sh-X    1    1.400       180.000           2.000
X -pf-sh-X    1    1.400       180.000           2.000
X -p2-ss-X    1    1.400       180.000           2.000
X -pe-ss-X    1    1.400       180.000           2.000
X -pf-ss-X    1    1.400       180.000           2.000
X -p2-s4-X    2   13.300       180.000           2.000       estimated !!!
X -pe-sx-X    2    3.000         0.000           2.000
X -pf-sx-X    2    3.000         0.000           2.000
X -p2-s6-X    3   20.000       180.000           2.000       estimated !!!
X -pe-sy-X    3    1.200       180.000           3.000
X -pf-sy-X    3    1.200       180.000           3.000
X -p3-p3-X    4    2.000         0.000           3.000
X -p3-p4-X    4    3.600         0.000           1.000
X -p3-px-X    4    3.600         0.000           1.000
X -p3-p5-X    6   11.000       180.000           2.000
X -p3-py-X    6   11.000       180.000           2.000
X -p3-sh-X    2    9.200         0.000           2.000
X -p3-ss-X    2    2.300         0.000           3.000
X -p3-ss-X    2    2.300         0.000           3.000
X -p3-s4-X    4   15.400         0.000           2.000
X -p3-sx-X    4   15.400         0.000           2.000
X -p3-s6-X    6    1.600         0.000           3.000
X -p3-sy-X    6    1.600         0.000           3.000
X -p4-p4-X    4   26.600       180.000           2.000      estimated   !!!
X -px-px-X    4    5.800       180.000           2.000
X -p4-p5-X    6   39.900       180.000           2.000      estimated   !!!
X -px-py-X    6    1.900       180.000           2.000
X -p4-s4-X    4   26.600       180.000           2.000      estimated   !!!
X -px-sx-X    4    3.400         0.000           1.000
X -p4-s6-X    6   39.900       180.000           2.000      estimated   !!!
X -px-sy-X    6    0.700         0.000           3.000
X -p4-sh-X    2    0.500       180.000           1.000
X -px-sh-X    2    0.500       180.000           1.000
X -p4-ss-X    2    1.200       180.000           2.000
X -px-ss-X    2    1.200       180.000           2.000
X -p5-p5-X    9   60.000       180.000           2.000      estimated   !!!
X -py-py-X    9    5.400         0.000           2.000
X -p5-sh-X    3    0.900         0.000           3.000
X -py-sh-X    3    0.900         0.000           3.000
X -p5-ss-X    3   11.400       180.000           2.000
X -py-ss-X    3   11.400       180.000           2.000
X -p5-s4-X    6   40.000       180.000           2.000      estimated  !!!
X -py-sx-X    6    1.600         0.000           3.000
X -p5-s6-X    9   60.000       180.000           2.000      estimated  !!!
X -py-sy-X    9    2.500         0.000           3.000
X -sh-sh-X    1    5.600         0.000           3.000
X -sh-ss-X    1    5.300         0.000           3.000
X -sh-s4-X    2    1.400         0.000           3.000
X -sh-sx-X    2    1.400         0.000           3.000
X -sh-s6-X    3   14.000       180.000           2.000
X -sh-sy-X    3   14.000       180.000           2.000
X -ss-ss-X    1    0.000         0.000           3.000
X -ss-s4-X    2    0.600         0.000           3.000
X -ss-sx-X    2    0.600         0.000           3.000
X -ss-s6-X    3    9.200       180.000           2.000
X -ss-sy-X    3    9.200       180.000           2.000
X -s4-s4-X    4   26.600       180.000           2.000       estimated !!!
X -sx-sx-X    4    2.500         0.000           3.000
X -s4-s6-X    6   40.000       180.000           2.000       estimated !!!
X -sx-sy-X    6   26.000       180.000           2.000
X -s6-s6-X    9   60.000       180.000           2.000       estimated !!!
X -sy-sy-X    9    1.400       180.000           2.000
c3-c -sh-hs   1    2.250       180.000          -2.000
c3-c -sh-hs   1    1.300       180.000           1.000
c2-c2-ss-c3   1    1.100       180.000          -2.000
c2-c2-ss-c3   1    0.700       180.000           3.000
c2-c2-n -c    1    0.650       180.000          -2.000
c2-c2-n -c    1    1.200       180.000           1.000
c -n -p2-c2   1    1.000       180.000          -2.000
c -n -p2-c2   1    1.900       180.000           1.000
n -c3-c -n    1    1.700       180.000          -1.
n -c3-c -n    1    2.000       180.000           2.
c -n -c3-c    1    0.850       180.000          -2.
c -n -c3-c    1    0.800         0.000           1.
c3-c3-n -c    1    0.50        180.0            -4.         phi,psi,parm94
c3-c3-n -c    1    0.15        180.0            -3.         phi,psi,parm94
c3-c3-n -c    1    0.53          0.0             1.         phi,psi,parm94
c3-c3-c -n    1    0.100         0.0            -4.         phi,psi,parm94
c3-c3-c -n    1    0.07          0.0             2.         phi,psi,parm94
c2-ne-p5-o    1    2.30          0.0             1.         phi,psi,parm94
c2-nf-p5-o    1    2.30          0.0             1.         phi,psi,parm94
ce-ne-p5-o    1    2.30          0.0             1.         phi,psi,parm94
ce-nf-p5-o    1    2.30          0.0             1.         phi,psi,parm94
cf-ne-p5-o    1    2.30          0.0             1.         phi,psi,parm94
cf-nf-p5-o    1    2.30          0.0             1.         phi,psi,parm94
hn-n -c -o    1    2.50        180.0            -2.         JCC,7,(1986),230
hn-n -c -o    1    2.00          0.0             1.         J.C.cistrans-NMA DE
c3-ss-ss-c3   1    3.50          0.0            -2.         JCC,7,(1986),230
c3-ss-ss-c3   1    0.60          0.0             3.         JCC,7,(1986),230
c3-n3-nh-ca   1    1.90          0.0            -2.
c3-n3-nh-ca   1    1.90          0.0             3.
c3-n3-p5-o    1    3.00        180.0            -2.
c3-n3-p5-o    1    2.30          0.0             3.
ca-nh-oh-ho   1    1.20          0.0            -1.
ca-nh-oh-ho   2    3.00          0.0             2.
oh-p5-os-c3   1    0.25          0.0            -3.         JCC,7,(1986),230
oh-p5-os-c3   1    1.20          0.0             2.         gg&gt ene.631g*/mp2
os-p5-os-c3   1    0.25          0.0            -3.         JCC,7,(1986),230
os-p5-os-c3   1    1.20          0.0             2.         gg&gt ene.631g*/mp2
h1-c3-c -o    1    0.80          0.0            -1.         Junmei et al, 1999
h1-c3-c -o    1    0.08        180.0             3.         Junmei et al, 1999
hc-c3-c -o    1    0.80          0.0            -1.         Junmei et al, 1999
hc-c3-c -o    1    0.08        180.0             3.         Junmei et al, 1999
hc-c3-c3-hc   1    0.15          0.0             3.         Junmei et al, 1999
hc-c3-c3-c3   1    0.16          0.0             3.         Junmei et al, 1999
hc-c3-c2-c2   1    0.38        180.0            -3.         Junmei et al, 1999
hc-c3-c2-c2   1    1.15          0.0             1.         Junmei et al, 1999
ho-oh-c3-c3   1    0.16          0.0            -3.         Junmei et al, 1999
ho-oh-c3-c3   1    0.25          0.0             1.         Junmei et al, 1999
ho-oh-c -o    1    2.30        180.0            -2.         Junmei et al, 1999
ho-oh-c -o    1    1.90          0.0             1.         Junmei et al, 1999
c2-c2-c -o    1    2.175       180.0            -2.         Junmei et al, 1999
c2-c2-c -o    1    0.30          0.0             3.         Junmei et al, 1999
c3-c2-c2-c3   1    6.65        180.0            -2.         Junmei et al, 1999
c3-c2-c2-c3   1    1.90        180.0             1.         Junmei et al, 1999
c3-c3-c3-c3   1    0.18          0.0            -3.         Junmei et al, 1999
c3-c3-c3-c3   1    0.25        180.0            -2.         Junmei et al, 1999
c3-c3-c3-c3   1    0.20        180.0             1.         Junmei et al, 1999
c3-c3-n3-c3   1    0.30          0.0            -3.         Junmei et al, 1999
c3-c3-n3-c3   1    0.48        180.0             2.         Junmei et al, 1999
c3-c3-os-c3   1    0.383         0.0            -3.
c3-c3-os-c3   1    0.1         180.0             2.
c3-c3-os-c    1    0.383         0.0            -3.         Junmei et al, 1999
c3-c3-os-c    1    0.80        180.0             1.         Junmei et al, 1999
c3-os-c3-os   1    0.10          0.0            -3.         Junmei et al, 1999
c3-os-c3-os   1    0.85        180.0            -2.         Junmei et al, 1999
c3-os-c3-os   1    1.35        180.0             1.         Junmei et al, 1999
c3-os-c3-na   1    0.383         0.0            -3.         parm98.dat, TC,PC,PAK
c3-os-c3-na   1    0.65          0.0             2.         Piotr et al.
o -c -os-c3   1    2.70        180.0            -2.         Junmei et al, 1999
o -c -os-c3   1    1.40        180.0             1.         Junmei et al, 1999
os-c3-na-c2   1    0.00        000.0            -2.         parm98, TC,PC,PAK
os-c3-na-c2   1    2.50          0.0             1.         parm98, TC,PC,PAK
os-c3-c3-os   1    0.144         0.0            -3.         parm98, TC,PC,PAK
os-c3-c3-os   1    1.175         0.0             2.         Piotr et al.
os-c3-c3-oh   1    0.144         0.0            -3.         parm98, TC,PC,PAK
os-c3-c3-oh   1    1.175         0.0             2.         parm98, TC,PC,PAK
oh-c3-c3-oh   1    0.144         0.0            -3.         parm98, TC,PC,PAK
oh-c3-c3-oh   1    1.175         0.0             2.         parm98, TC,PC,PAK
f -c3-c3-f    1    1.20        180.0             1.         Junmei et al, 1999
cl-c3-c3-cl   1    0.45        180.0             1.         Junmei et al, 1999
br-c3-c3-br   1    0.00        180.0             1.         Junmei et al, 1999
h1-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
h1-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
h1-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
h1-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
h1-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999
hc-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
hc-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
hc-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
hc-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
hc-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999

X -o -c -o          1.1          180.          2.           JCC,7,(1986),230
X -X -c -o          10.5         180.          2.           JCC,7,(1986),230
X -X -ca-ha         1.1          180.          2.           bsd.on C6H6 nmodes
X -X -n -hn         1.1          180.          2.           JCC,7,(1986),230
X -X -n2-hn         1.1          180.          2.           JCC,7,(1986),230
X -X -na-hn         1.1          180.          2.           JCC,7,(1986),230
X -c3-n -c3         1.1          180.          2.           JCC,7,(1986),230
X -n2-ca-n2         10.5         180.          2.           JCC,7,(1986),230
c -c2-c2-c3         1.1          180.          2.           dac guess, 9/94
c -ca-ca-c3         1.1          180.          2.           dac guess, 9/94
c -c3-n -hn         1.1          180.          2.           Junmei et al.1999
c -c3-n -o          1.1          180.          2.           Junmei et al.1999
c2-c2-na-c3         1.1          180.          2. 
c2-c -c2-c3         1.1          180.          2. 
c3-o -c -oh         1.1          180.          2. 
c2-c3-c2-hc         1.1          180.          2.           Junmei et al.1999
c2-c3-ca-hc         1.1          180.          2.           Junmei et al.1999
c2-hc-c -o          1.1          180.          2.           Junmei et al.1999
c3-o -c -oh         1.1          180.          2.
c3-c2-c2-n2         1.1          180.          2.
c3-c2-c2-na         1.1          180.          2.
c3-ca-ca-n2         1.1          180.          2.
c3-ca-ca-na         1.1          180.          2.
ca-ca-ca-c2         1.1          180.          2. 
ca-ca-ca-c3         1.1          180.          2. 
ca-ca-ca-f          1.1          180.          2.           Junmei et al.1999
ca-ca-ca-cl         1.1          180.          2.           Junmei et al.1999
ca-ca-ca-br         1.1          180.          2.           Junmei et al.1999
ca-ca-ca-i          1.1          180.          2.           Junmei et al.1999
ca-ca-c -oh         1.1          180.          2.           (not used in tyr!)
ca-ca-na-c3         1.1          180.          2.
ca-c -ca-c3         1.1          180.          2. 
ca-hc-c -o          1.1          180.          2.           Junmei et al.1999
ca-n2-ca-n2         1.1          180.          2.           dac, 10/94
hc-o -c -oh         1.1          180.          2.           Junmei et al.1999
hc-o -c -os         1.1          180.          2.           
n2-c2-ca-n2         1.1          180.          2.           dac guess, 9/94
n2-ca-ca-c3         1.1          180.          2. 
n2-ca-ca-n2         1.1          180.          2.           dac guess, 9/94
na-ca-ca-c3         1.1          180.          2. 
na-n2-ca-n2         1.1          180.          2.           dac, 10/94

  hw  ow  0000.     0000.                                4.  flag for fast water

n na n2 

MOD4      RE
  h1          1.3870  0.0157             Veenstra et al JCC,8,(1992),963 
  h2          1.2870  0.0157             Veenstra et al JCC,8,(1992),963 
  h3          1.1870  0.0157             Veenstra et al JCC,8,(1992),963 
  h4          1.4090  0.0150             Spellmeyer, one electrowithdr. neighbor
  h5          1.3590  0.0150             Spellmeyer, two electrowithdr. neighbor
  ha          1.4590  0.0150             Spellmeyer 
  hc          1.4870  0.0157             OPLS
  hn          0.6000  0.0157            !Ferguson base pair geom.
  ho          0.0000  0.0000             OPLS Jorgensen, JACS,110,(1988),1657
  hp          0.6000  0.0157             same to hs (be careful !) 
  hs          0.6000  0.0157             W. Cornell CH3SH --> CH3OH FEP
  hw          0.0000  0.0000             OPLS Jorgensen, JACS,110,(1988),1657
  hx          1.1000  0.0157             Veenstra et al JCC,8,(1992),963
  o           1.6612  0.2100             OPLS
  oh          1.7210  0.2104             OPLS 
  os          1.6837  0.1700             OPLS ether
  ow          1.7683  0.1520             TIP3P water model
  c           1.9080  0.0860             OPLS
  c1          1.9080  0.0860             cp C 
  c2          1.9080  0.0860             sp2 atom in the middle of C=CD-CD=C
  c3          1.9080  0.1094             OPLS
  ca          1.9080  0.0860             OPLS
  cc          1.9080  0.0860             OPLS
  cd          1.9080  0.0860             OPLS
  ce          1.9080  0.0860             OPLS
  cf          1.9080  0.0860             OPLS
  cg          1.9080  0.0860             OPLS
  ch          1.9080  0.0860             OPLS
  cp          1.9080  0.0860             OPLS
  cq          1.9080  0.0860             OPLS
  cu          1.9080  0.0860             OPLS
  cv          1.9080  0.0860             OPLS
  cx          1.9080  0.0860             OPLS
  cy          1.9080  0.0860             OPLS
  n           1.8240  0.1700             OPLS
  n1          1.8240  0.1700             OPLS
  n2          1.8240  0.1700             OPLS
  n3          1.8240  0.1700             OPLS
  n4          1.8240  0.1700             OPLS
  na          1.8240  0.1700             OPLS
  nb          1.8240  0.1700             OPLS
  nc          1.8240  0.1700             OPLS
  nd          1.8240  0.1700             OPLS
  ne          1.8240  0.1700             OPLS
  nf          1.8240  0.1700             OPLS
  nh          1.8240  0.1700             OPLS
  no          1.8240  0.1700             OPLS
  s           2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  s2          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  s4          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  s6          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  sx          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  sy          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  sh          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  ss          2.0000  0.2500             W. Cornell CH3SH and CH3SCH3 FEP's
  p2          2.1000  0.2000             JCC,7,(1986),230; 
  p3          2.1000  0.2000             JCC,7,(1986),230; 
  p4          2.1000  0.2000             JCC,7,(1986),230; 
  p5          2.1000  0.2000             JCC,7,(1986),230; 
  pb          2.1000  0.2000             JCC,7,(1986),230; 
  px          2.1000  0.2000             JCC,7,(1986),230; 
  py          2.1000  0.2000             JCC,7,(1986),230; 
  f           1.75    0.061              Gough et al. JCC 13,(1992),963.
  cl          1.948   0.265              Fox, JPCB,102,8070,(98),flex.mdl CHCl3
  br          2.22    0.320              Junmei
  i           2.35    0.40               JCC,7,(1986),230;  

END



----------------------------------------------------------------------------
		Miscellaneous 
	!!!! gaff is still in development, for some molecules, the current version 
	may have some problems. Please find the latest parameter file from 
	www.amber.ucsf.edu/antechamber.html

(1)	Parameters for p4 are not enough
(2)     For bond lengty, bond angle and torsional angle parameters, hc and ha 
        are the generic names of aliphatic and aromatic hydrogen connected 
        to carbon, respectively.
(3) 	Defination priority of nitrogen: n>n3, n>n4, n>nh, n2>n, no>n, na>n
        n4>nh
(5)     Although the four atom types are same, maybe there are several different
        parameters correspond to different bond types. You may need to use 
        additional atom types to apply them correctly (with antechamber package,
        you can easily do this). 
(4) 	Polarizabilities: mg2+ 0.120, f- 0.9743
----------------------------------------------------------------------------