diff CADDSuite-1.6/data/OpenBabel/gaff.dat @ 8:dbb480e39d95 draft

Uploaded
author marcel
date Sat, 15 Dec 2012 13:15:46 -0500
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.6/data/OpenBabel/gaff.dat	Sat Dec 15 13:15:46 2012 -0500
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+AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end
+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
+cz 12.01         0.360               Sp2 carbon in guanidine group
+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   1	
+br-br  123.2    2.5420       SOURCE1       4	0.0000
+br-c1  352.7    1.7870       SOURCE2       4	0.0024
+br-c2  278.7    1.8830       SOURCE1      31	0.0000
+br-c   240.3    1.9460       SOURCE2       2	0.0285
+br-c3  229.5    1.9660       SOURCE1     100	0.0000
+br-ca  269.6    1.8970       SOURCE1     127	0.0058
+br-cc  277.6    1.8847       SOURCE4      39	0.0068
+br-cx  261.4    1.9100       SOURCE1       8	0.0000
+br-i   142.4    2.6710       SOURCE1       2	0.0245
+br-n1  330.4    1.8600       SOUECE3       1	
+br-n2  219.0    2.0380       SOURCE3       5	0.1082
+br-n   320.2    1.8730       SOURCE3       4	0.0046
+br-n3  265.9    1.9520       SOURCE3       2	0.0000
+br-n4  282.4    1.9260       SOURCE3       3	0.0013
+br-na  237.3    2.0020       SOURCE3       7	0.2156
+br-nh  270.9    1.9440       SOURCE3       1	0.0000
+br-no  191.0    2.1010       SOURCE3       1	0.0000
+br-o   278.9    1.8000       SOUECE3       1	
+br-oh  237.2    1.8660       SOURCE3       1	0.0000
+br-os  225.6    1.8870       SOURCE3       2	0.0000
+br-p2  174.3    2.2100       SOURCE3       9	0.0510
+br-p3  167.0    2.2310       SOURCE3       3	0.0101
+br-p4  188.8    2.1710       SOUECE3       1	
+br-p5  179.3    2.1960       SOURCE3       3	0.0099
+br-s   170.6    2.2200       SOUECE3       1	
+br-s4  134.3    2.3410       SOURCE3       1	0.0000
+br-s6  172.7    2.2140       SOURCE3       3	0.0443
+br-sh  174.4    2.2090       SOURCE3       1	0.0000
+br-ss  176.6    2.2030       SOURCE3       3	0.0035
+c1-c1  986.2    1.1810       SOURCE1     265	0.0031
+c1-c2  625.0    1.3070       SOURCE1      18	0.0000
+c1-c3  368.3    1.4700       SOURCE1     215	0.0017
+c1-ca  404.1    1.4400       SOUECE3       1	
+c1-ce  607.4    1.3153       SOURCE4       6	0.0086
+c1-cg  845.8    1.2220       SOURCE3      22	0.0101
+c1-ch  845.8    1.2220       SOURCE3      22	same_as_c1-cg
+c1-cl  419.7    1.6310       SOURCE2       6	0.0050
+c1-cx  399.1    1.4440       SOURCE1      38	0.0000
+c1-f   469.4    1.2700       SOURCE2       2	0.0085
+c1-ha  375.9    1.0660       SOURCE3      63	0.0035
+c1-hc  385.6    1.0600       SOUECE3       1	
+c1-i   318.8    1.9890       SOURCE2       4	0.0032
+c1-n1 1014.5    1.1380       SOURCE1     170	0.0055
+c1-n2  769.8    1.2100       SOURCE3       5	0.0115
+c1-n3  409.8    1.3920       SOURCE2       1	0.0000
+c1-n4  378.2    1.4170       SOURCE3       3	0.0032
+c1-n   503.0    1.3300       SOUECE3       1	
+c1-na  452.0    1.3620       SOURCE3       8	0.0034
+c1-ne  803.3    1.1986       SOURCE4      10	0.0088
+c1-nf  803.3    1.1986       SOURCE4      10	same_as_c1-ne
+c1-nh  485.0    1.3408       SOURCE4      11	0.0037
+c1-no  393.0    1.4050       SOURCE3       3	0.0005
+c1-o   777.0    1.1660       SOURCE2       9	0.0052
+c1-oh  435.6    1.3260       SOURCE3       1	0.0000
+c1-os  437.1    1.3250       SOURCE3       3	0.0148
+c1-p2  289.3    1.7700       SOUECE3       1	
+c1-p3  275.1    1.7900       SOUECE3       1	
+c1-p4  275.1    1.7900       SOUECE3       1	
+c1-p5  302.2    1.7530       SOURCE3       2	0.0000
+c1-s2  410.0    1.5950       SOURCE3       1	0.0000
+c1-s   371.8    1.6300       SOURCE1      14	0.0000
+c1-s4  272.9    1.7460       SOURCE3       2	0.0000
+c1-s6  290.4    1.7220       SOURCE3       2	0.0000
+c1-sh  324.5    1.6800       SOUECE3       1	
+c1-ss  325.4    1.6790       SOURCE1      10	0.0000
+c2-c2  589.7    1.3240       SOURCE1     974	0.0096
+c2-c3  328.3    1.5080       SOURCE1    2536	0.0021
+c2-ca  357.2    1.4800       SOUECE3       1	
+c2-cc  522.6    1.3600       SOURCE1     771	0.0185
+c2-cd  522.6    1.3600       SOURCE1     771	0.0185
+c2-ce  560.5    1.3390       SOURCE3      62	0.0128
+c2-cf  560.5    1.3390       SOURCE3      62	same_as_c2-ce
+c2-cl  328.8    1.7220       SOURCE1     163	0.0098
+c2-cu  573.9    1.3320       SOURCE2       1	0.0000
+c2-cx  353.3    1.4836       SOURCE4      26	0.0064
+c2-cy  331.7    1.5046       SOURCE4       9	0.0053
+c2-f   368.7    1.3400       SOURCE1      34	0.0000
+c2-h4  348.6    1.0840       SOURCE3      40	0.0058
+c2-h5  338.0    1.0915       SOURCE4      42	0.0017
+c2-ha  344.3    1.0870       SOURCE3     797	0.0046
+c2-hc  344.3    1.0870       SOURCE3     789	0.0046
+c2-hx  350.1    1.0830       SOURCE3       3	0.0008
+c2-i   223.2    2.1530       SOURCE3       2	0.0000
+c2-n1  546.0    1.3060       SOURCE3       4	0.0161
+c2-n2  581.1    1.2880       SOURCE1     103	0.0100
+c2-n3  486.3    1.3400       SOUECE3       1	
+c2-n   390.5    1.4070       SOURCE3       9	0.0124
+c2-n4  309.1    1.4820       SOURCE3       5	0.0064
+c2-na  411.1    1.3910       SOURCE3      31	0.0289
+c2-nc  533.0    1.3130       SOURCE1      99	0.0095
+c2-nd  533.0    1.3130       SOURCE1      99	same_as_c2-nc
+c2-ne  597.7    1.2800       SOURCE3      37	0.0110
+c2-nf  597.7    1.2800       SOURCE3      37	same_as_c2-ne
+c2-nh  462.6    1.3550       SOURCE3      38	0.0413
+c2-no  345.6    1.4457       SOURCE4       7	0.0087
+c2-o   623.6    1.2244       SOURCE4      15	0.0036
+c2-oh  425.4    1.3330       SOURCE1      53	0.0000
+c2-os  392.6    1.3570       SOURCE1     315	0.0097
+c2-p2  375.9    1.6700       SOURCE3      62	0.0147
+c2-p3  246.6    1.8340       SOURCE3       5	0.0042
+c2-p4  254.0    1.8220       SOUECE3       1	
+c2-p5  228.2    1.8658       SOURCE4       5	0.0025
+c2-pe  355.3    1.6910       SOURCE3      52	0.0542
+c2-pf  355.3    1.6910       SOURCE3      52	same_as_c2-pe
+c2-s2  393.1    1.6100       SOURCE2       1	0.0000
+c2-s   281.5    1.7340       SOURCE3       4	0.0034
+c2-s4  263.2    1.7600       SOUECE3       1	
+c2-s6  263.2    1.7600       SOUECE3       1	
+c2-sh  252.0    1.7771       SOURCE4       5	0.0037
+c2-ss  280.0    1.7360       SOURCE1     209	0.0155
+c3-c3  303.1    1.5350       SOURCE1   14664	0.0048
+c3-ca  323.5    1.5130       SOURCE1    1813	0.0000
+c3-cc  337.3    1.4990       SOURCE3      50	0.0096
+c3-cd  337.3    1.4990       SOURCE3      50	0.0096
+c3-ce  331.3    1.5050       SOURCE3       9	0.0024
+c3-cf  331.3    1.5050       SOURCE3       9	same_as_c3-ce
+c3-cl  279.0    1.7860       SOURCE1     267	0.0194
+c3-cu  359.4    1.4780       SOURCE1       7	0.0000
+c3-cv  347.6    1.4890       SOURCE1      11	0.0000
+c3-cx  322.5    1.5140       SOURCE1     712	0.0045
+c3-cy  308.5    1.5290       SOURCE1     376	0.0000
+c3-f   363.8    1.3440       SOURCE1     617	0.0281
+c3-h1  335.9    1.0930       SOURCE3    2175	0.0082
+c3-h2  326.4    1.1000       SOURCE3      66	0.0280
+c3-h3  333.4    1.0948       SOURCE4      25	0.0026
+c3-hc  337.3    1.0920       SOURCE3    2815	0.0059
+c3-hx  338.7    1.0910       SOURCE3     146	0.0066
+c3-i   219.1    2.1620       SOURCE1      15	0.0000
+c3-n1  325.1    1.4700       SOURCE3       0	
+c3-n2  313.8    1.4770       SOURCE1     129	0.0138
+c3-n   330.6    1.4600       SOURCE1     187	0.0079
+c3-n3  320.6    1.4700       SOURCE1    1678	0.0017
+c3-n4  293.6    1.4990       SOURCE1    1370	0.0000
+c3-na  334.7    1.4560       SOURCE3      23	0.0119
+c3-nc  334.7    1.4560       SOURCE3       9	0.0109
+c3-nd  334.7    1.4560       SOURCE3       9	same_as_c3-nc
+c3-nh  332.7    1.4580       SOURCE3      27	0.0085
+c3-no  265.4    1.5330       SOURCE1      83	0.0212
+c3-o   449.9    1.3165       SOURCE4       8	0.0193
+c3-oh  314.1    1.4260       SOURCE1     914	0.0129
+c3-os  301.5    1.4390       SOURCE1    3123	0.0126
+c3-p2  234.3    1.8550       SOURCE3       9	0.0125
+c3-p3  240.6    1.8440       SOURCE3     109	0.0107
+c3-p4  247.2    1.8330       SOURCE3      29	0.0138
+c3-p5  259.7    1.8130       SOURCE1      84	0.0000
+c3-px  252.7    1.8240       SOURCE3      28	0.0098
+c3-py  259.7    1.8130       SOURCE3      13	0.0163
+c3-s   212.9    1.8450       SOURCE3       4	0.0185
+c3-s4  233.8    1.8070       SOURCE1     139	0.0023
+c3-s6  254.0    1.7740       SOURCE1     118	0.0103
+c3-sh  225.3    1.8220       SOURCE3      12	0.0051
+c3-ss  225.8    1.8210       SOURCE1     358	0.0075
+c3-sx  232.6    1.8090       SOURCE3      30	0.0067
+c3-sy  248.9    1.7820       SOURCE3      31	0.0039
+ca-ca  478.4    1.3870       SOURCE1    6228	0.0147
+ca-cc  411.7    1.4340       SOURCE1      80	0.0000
+ca-cd  411.7    1.4340       SOURCE1      80	0.0000
+ca-ce  366.0    1.4720       SOURCE1      71	0.0030
+ca-cf  366.0    1.4720       SOURCE1      71	0.0030
+ca-cg  406.6    1.4380       SOURCE1      71	0.0045
+ca-ch  406.6    1.4380       SOURCE1      71	0.0045
+ca-cl  322.8    1.7290       SOURCE1     704	0.0095
+ca-cp  466.1    1.3950       SOURCE3      14	0.0110
+ca-cq  457.4    1.4009       SOURCE4      14	0.0058
+ca-cx  350.8    1.4860       SOURCE1      98	0.0118
+ca-cy  323.0    1.5135       SOURCE4       8	0.0043
+ca-f   363.8    1.3440       SOURCE1     205	0.0089
+ca-h4  342.9    1.0880       SOURCE3      57	0.0026
+ca-h5  347.2    1.0850       SOURCE3      15	0.0048
+ca-ha  344.3    1.0870       SOURCE3    1496	0.0045
+ca-i   252.4    2.0950       SOURCE1      51	0.0000
+ca-n1  398.1    1.4000       SOURCE3       0	
+ca-n2  551.6    1.3030       SOURCE4       7	0.0058
+ca-n   372.3    1.4220       SOURCE3       9	0.0098
+ca-n4  325.6    1.4650       SOURCE1      23	0.0000
+ca-na  470.3    1.3500       SOURCE1     150	0.0103
+ca-nb  483.1    1.3420       SOURCE3     104	0.0076
+ca-nc  492.9    1.3360       SOURCE1    1826	0.0020
+ca-nd  492.9    1.3360       SOURCE1    1826	0.0020
+ca-ne  361.8    1.4310       SOURCE1      52	0.0000
+ca-nf  361.8    1.4310       SOURCE1      52	0.0000
+ca-nh  449.0    1.3640       SOURCE1     137	0.0085
+ca-no  322.6    1.4680       SOURCE1     556	0.0000
+ca-o   610.0    1.2304       SOURCE4       5	0.0026
+ca-oh  386.1    1.3620       SOURCE1     551	0.0000
+ca-os  372.4    1.3730       SOURCE1    1092	0.0071
+ca-p2  243.0    1.8400       SOUECE3       1	
+ca-p3  252.7    1.8240       SOURCE1     145	0.0187
+ca-p4  264.3    1.8060       SOUECE3       1	
+ca-p5  271.6    1.7950       SOURCE1     571	0.0028
+ca-pe  249.6    1.8290       SOURCE3      10	0.0042
+ca-pf  249.6    1.8290       SOURCE3      10	0.0042
+ca-px  252.1    1.8250       SOURCE3       5	0.0168
+ca-py  268.3    1.7999       SOURCE4       5	0.0072
+ca-s   277.9    1.7390       SOURCE3       2	0.0000
+ca-s4  245.2    1.7880       SOURCE1      51	0.0048
+ca-s6  263.9    1.7590       SOURCE1     229	0.0036
+ca-sh  251.3    1.7783       SOURCE4      12	0.0041
+ca-ss  256.6    1.7700       SOURCE1     297	0.0041
+ca-sx  223.5    1.8252       SOURCE4      24	0.0032
+ca-sy  247.7    1.7840       SOURCE3      13	0.0094
+c -c1  379.8    1.4600       SOUECE3       1	
+c -c2  449.9    1.4060       SOURCE3       2	0.0370
+c -c   290.1    1.5500       SOURCE1      31	0.0100
+c -c3  328.3    1.5080       SOURCE1    2949	0.0060
+c -ca  349.7    1.4870       SOURCE1     480	0.0055
+c -cc  377.4    1.4620       SOURCE3     132	0.0210
+cc-cc  418.3    1.4290       SOURCE1     740	0.0069
+cc-cd  504.0    1.3710       SOURCE3     523	0.0217
+cc-ce  391.4    1.4502       SOURCE4     157	0.0098
+cc-cf  521.7    1.3605       SOURCE4      27	0.0086
+cc-cg  420.9    1.4270       SOURCE1     560	0.0000
+cc-ch  420.9    1.4270       SOURCE1     560	0.0000
+cc-cl  317.1    1.7359       SOURCE4      55	0.0078
+cc-cx  369.3    1.4691       SOURCE4      18	0.0037
+c -cd  377.4    1.4620       SOURCE3     132	0.0210
+c -ce  363.8    1.4740       SOURCE1     601	0.0105
+c -cf  363.8    1.4740       SOURCE1     601	0.0105
+cc-f   368.6    1.3401       SOURCE4      24	0.0034
+c -cg  389.3    1.4520       SOURCE3       2	0.0000
+c -ch  389.3    1.4520       SOURCE3       2	same_as_c-cg
+cc-h4  350.1    1.0830       SOURCE3     599	0.0037
+cc-h5  356.0    1.0790       SOURCE3      40	0.0051
+cc-ha  347.2    1.0850       SOURCE3     740	0.0039
+c -cl  293.5    1.7660       SOURCE3       6	0.0250
+cc-n2  572.5    1.2923       SOURCE4      61	0.0067
+cc-n   426.0    1.3800       SOURCE3      56	0.0109
+cc-n4  299.0    1.4930       SOURCE4       7	0.0148
+cc-na  438.8    1.3710       SOURCE3     440	0.0144
+cc-nc  431.6    1.3760       SOURCE1      88	0.0000
+cc-nd  494.6    1.3350       SOURCE3     203	0.0239
+cc-ne  427.4    1.3790       SOURCE4      30	0.0126
+cc-nf  580.1    1.2885       SOURCE4      10	0.0112
+cc-nh  449.0    1.3640       SOURCE3       6	0.0040
+cc-no  367.4    1.4262       SOURCE4     133	0.0061
+cc-oh  411.8    1.3427       SOURCE4      64	0.0073
+cc-os  376.1    1.3700       SOURCE3      86	0.0192
+cc-pd  318.2    1.7330       SOURCE3      84	0.0161
+cc-sh  257.9    1.7681       SOURCE4       8	0.0027
+cc-ss  279.3    1.7370       SOURCE3      52	0.0194
+cc-sx  231.3    1.8113       SOURCE4      16	0.0050
+cc-sy  245.7    1.7872       SOURCE4      33	0.0105
+c -cu  441.4    1.4120       SOURCE2       1	0.0000
+c -cx  350.8    1.4860       SOURCE1     105	0.0000
+c -cy  308.5    1.5290       SOURCE1      18	0.0000
+cd-cd  418.3    1.4290       SOURCE1     740	0.0069
+cd-ce  504.8    1.3705       SOURCE4      43	0.0138
+cd-cf  381.8    1.4583       SOURCE4      92	0.0079
+cd-cg  420.9    1.4270       SOURCE1     560	0.0000
+cd-ch  420.9    1.4270       SOURCE1     560	0.0000
+cd-cl  317.3    1.7356       SOURCE4      11	0.0080
+cd-cx  358.6    1.4787       SOURCE4       6	0.0029
+cd-cy  330.9    1.5054       SOURCE4      10	0.0008
+cd-h4  350.1    1.0830       SOURCE3     599	0.0037
+cd-h5  356.0    1.0790       SOURCE3      40	0.0051
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+p2-p3  211.9    2.1520       SOURCE3       9	0.1777
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+p2-pe  401.6    1.8670       SOURCE3      16	0.3571
+p2-pf  401.6    1.8670       SOURCE3      16	same_as_p2-pe
+p2-s   361.6    1.7720       SOURCE3      26	0.3014
+p2-s4  139.4    2.1900       SOUECE3       1	
+p2-s6  142.3    2.1800       SOUECE3       1	
+p2-sh  224.0    1.9710       SOURCE3      10	0.2829
+p2-ss  226.6    1.9660       SOURCE3      10	0.2739
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+p3-p4  185.7    2.2160       SOURCE3       3	0.0011
+p3-p5  186.9    2.2130       SOURCE3       9	0.0265
+p3-s   179.7    2.0700       SOUECE3       1	
+p3-s4  173.2    2.0870       SOURCE3       8	0.2235
+p3-s6  176.9    2.0770       SOURCE3      11	0.1420
+p3-sh  157.3    2.1320       SOURCE3       3	0.0078
+p3-ss  161.0    2.1210       SOURCE3       3	0.0059
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+p4-p5  178.0    2.2370       SOUECE3       1	
+p4-s   152.7    2.1460       SOURCE3       5	0.0601
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+p4-ss  167.0    2.1040       SOURCE3       4	0.0044
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+p5-s4  191.9    2.0400       SOUECE3       1	
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+p5-ss  163.1    2.1149       SOURCE4      24	0.0106
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+pe-px  291.4    2.0050       SOURCE3      12	0.2609
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+pe-s   374.7    1.7580       SOURCE3      31	0.3197
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+pf-s   374.7    1.7580       SOURCE3      31	same_as_pe-s
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+br-c1-c1   54.930     180.000	SOURCE3            1	0.0000
+c1-c1-c1   64.410     180.000	SOURCE3            1	0.0000
+c1-c1-c2   60.840     180.000	SOURCE3            2	0.0000
+c1-c1-c3   56.280     178.460	SOURCE4          188	0.6631
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+c1-c1-n    62.130     177.180	SOURCE3            1	0.0000
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+c1-c1-o    66.790     180.000	SOURCE3            1	0.0000
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+c1-c1-p3   52.470     169.630	SOURCE3            2	0.0000
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+c1-c1-s    70.430     179.970	SOURCE3            1	0.0000
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+c2-c1-ce   58.180     179.010	SOURCE4            6	0.4656
+c2-c1-n1   63.140     180.000	HF/6-31G*          1	
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+c2-c1-s2   71.800     172.980	SOURCE3            1	0.0000
+c3-c1-c3   51.750     180.000	Guess              0	
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+c3-c1-n1   58.100     178.500	SOURCE4           77	0.5443
+ca-c1-ca   52.830     180.000	Guess              0	
+c -c1-c1   56.330     180.000	SOURCE3            1	
+cg-c1-ha   43.980     177.410	SOURCE3           22	2.4947
+ch-c1-ha   43.980     177.410	SOURCE3           22	same_as_cg-c1-ha
+cl-c1-cl   53.920     180.000	Guess              0	
+f -c1-f    58.190     180.000	Guess              0	
+i -c1-i    53.410     180.000	Guess              0	
+n1-c1-n1   93.200     102.010	SOURCE3            1	
+n1-c1-n3   63.710     169.700	SOURCE2            1	0.0000
+n1-c1-nh   64.020     177.430	SOURCE4            7	0.7877
+n1-c1-os   64.720     178.590	SOURCE3            1	0.0000
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+n1-c1-ss   70.640     178.680	SOURCE3            1	0.0000
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+n2-c1-s    72.750     176.010	SOURCE4            9	0.1123
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+na-c1-na   58.620     180.000	Guess              0	
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+nf-c1-o    69.390     172.330	SOURCE3            1	same_as_ne-c1-o
+nh-c1-nh   59.550     180.000	Guess              0	
+n -c1-n    60.030     180.000	Guess              0	
+no-c1-no   56.830     180.000	Guess              0	
+oh-c1-oh   60.910     180.000	Guess              0	
+o -c1-o    69.270     180.000	Guess              0	
+os-c1-os   60.960     180.000	Guess              0	
+p2-c1-p2   50.310     180.000	Guess              0	
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+p5-c1-p5   50.800     180.000	Guess              0	
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+sh-c1-sh   84.910     180.000	Guess              0	
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+br-c2-ha   43.180     113.280	SOURCE3            1	0.0000
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+c2-c2-ca   66.880     117.000	SOURCE3            1	
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+c2-c2-cd   70.220     117.210	SOURCE3            2	same_as_c2-c2-cc
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+c2-c2-n3   70.330     124.550	SOURCE3            1	
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+c2-c2-n    68.860     123.200	SOURCE4           15	1.8657
+c2-c2-na   69.830     121.380	SOURCE3           26	6.9463
+c2-c2-nh   69.800     124.990	SOURCE3            7	0.9929
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+c2-c2-o    71.920     130.890	SOURCE3            2	0.0201
+c2-c2-oh   71.640     122.070	SOURCE4            6	1.0883
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+c2-c2-p3   59.410     124.830	SOURCE3            5	2.1222
+c2-c2-p4   61.010     119.760	SOURCE3            1	
+c2-c2-p5   58.230     125.970	SOURCE3            1	
+c2-c2-s4   79.550     119.840	SOURCE3            1	
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+c3-c2-cf   63.960     123.870	SOURCE4           99	1.2875
+c3-c2-h4   45.300     119.250	SOURCE4           22	2.1707
+c3-c2-ha   45.660     117.300	SOURCE3           33	1.7453
+c3-c2-hc   45.150     120.000	SOURCE3            1	
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+c3-c2-n    66.790     114.800	SOURCE4           12	1.8112
+c3-c2-na   64.950     122.540	SOURCE3            1	0.0000
+c3-c2-ne   66.960     122.150	SOURCE3            4	0.2197
+c3-c2-nf   66.960     122.150	SOURCE3            4	same_as_c3-c2-ne
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+c3-c2-o    67.880     123.180	SOURCE4            5	0.9226
+c3-c2-oh   68.500     115.040	SOURCE4           36	2.0110
+c3-c2-os   68.770     112.690	SOURCE4           50	2.4254
+c3-c2-p2   62.400     122.740	SOURCE3            2	0.0000
+c3-c2-s    79.470     115.440	SOURCE3            2	0.0115
+c3-c2-ss   77.990     119.660	SOURCE4           45	1.9732
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+ca-c2-hc   45.280     123.300	SOURCE3            1	
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+c -c2-c3   63.870     119.700	SOURCE3            1	
+c -c2-c    66.570     118.880	SOURCE3            1	
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+cc-c2-ha   49.070     120.760	SOURCE3           11	1.4155
+cc-c2-nh   69.460     122.960	SOURCE4           10	0.7347
+cc-c2-o    72.800     123.590	SOURCE4            6	0.0560
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+ce-c2-cl   62.430     123.900	SOURCE4           11	0.3570
+ce-c2-h4   49.380     122.290	SOURCE4           75	1.4008
+ce-c2-ha   49.570     121.190	SOURCE3          122	0.5318
+ce-c2-na   68.820     123.710	SOURCE4            6	2.0109
+ce-c2-nh   70.640     120.720	SOURCE4           93	2.2537
+ce-c2-no   68.450     119.650	SOURCE4            5	0.9817
+ce-c2-o    73.660     123.080	SOURCE4            5	0.2391
+ce-c2-oh   70.900     123.270	SOURCE4           42	1.8111
+ce-c2-os   70.470     122.520	SOURCE4           51	2.4680
+cf-c2-ha   49.570     121.190	SOURCE3          122	same_as_ce-c2-ha
+c -c2-ha   47.670     121.330	SOURCE3            4	0.2462
+c -c2-hc   48.000     119.700	SOURCE3            1	
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+cl-c2-h4   43.820     113.770	SOURCE4            9	0.6228
+cl-c2-ha   43.940     113.200	SOURCE3            1	0.0000
+cx-c2-ha   46.610     115.890	SOURCE4           15	0.3682
+f -c2-f    70.670     109.600	SOURCE2            2	0.6000
+f -c2-ha   51.250     110.000	SOURCE2            1	0.0000
+h4-c2-n2   52.400     120.690	SOURCE4           13	1.3105
+h4-c2-n    50.480     113.570	SOURCE4           26	1.0283
+h4-c2-na   51.030     113.220	SOURCE4            9	0.6345
+h4-c2-ne   52.870     119.630	SOURCE4           10	1.6786
+h4-c2-nh   51.550     115.640	SOURCE4           31	1.0081
+h4-c2-no   49.390     113.380	SOURCE4            6	0.1240
+h4-c2-os   52.230     113.700	SOURCE3           13	2.0464
+h4-c2-ss   54.230     118.470	SOURCE3            9	2.5335
+h5-c2-n2   52.410     120.160	SOURCE4           27	1.8999
+h5-c2-na   48.230     126.390	SOURCE3            4	0.3299
+h5-c2-ne   52.760     119.620	SOURCE4           17	1.3235
+h5-c2-nh   51.850     113.930	SOURCE4           50	0.8394
+ha-c2-ha   38.020     117.650	SOURCE3          349	1.3426
+ha-c2-n1   51.830     120.760	SOURCE3            8	0.6632
+ha-c2-n2   52.390     120.540	SOURCE3           92	1.4571
+ha-c2-n3   52.440     113.540	SOURCE3            1	
+ha-c2-n    50.490     113.400	SOURCE3            4	1.2182
+ha-c2-na   51.180     112.420	SOURCE3            8	0.6507
+ha-c2-ne   52.480     121.180	SOURCE3           68	0.6824
+ha-c2-nf   52.480     121.180	SOURCE3           68	same_as_ha-c2-ne
+ha-c2-nh   51.290     116.680	SOURCE3           13	2.5734
+ha-c2-no   49.640     112.140	SOURCE3            2	0.0264
+ha-c2-o    55.300     117.230	SOURCE3            2	0.0201
+ha-c2-oh   52.340     116.180	SOURCE3            2	0.0000
+ha-c2-os   52.430     112.690	SOURCE3           13	2.5851
+ha-c2-p2   44.050     121.480	SOURCE3          122	0.4329
+ha-c2-p3   41.120     114.310	SOURCE3            3	0.0000
+ha-c2-p4   40.790     117.860	SOURCE3            1	
+ha-c2-p5   39.360     120.100	SOURCE3            2	0.0000
+ha-c2-pe   43.490     121.460	SOURCE3          104	0.7821
+ha-c2-pf   43.490     121.460	SOURCE3          104	same_as_ha-c2-pe
+ha-c2-s2   58.460     118.740	SOURCE3            2	0.0000
+ha-c2-s4   54.190     115.300	SOURCE3            2	0.0000
+ha-c2-s    54.950     115.700	SOURCE3            2	0.0000
+ha-c2-s6   53.880     116.600	SOURCE3            2	0.0000
+ha-c2-sh   54.480     111.740	SOURCE3            1	0.0000
+ha-c2-ss   54.640     116.720	SOURCE3            7	2.7543
+hc-c2-hc   37.810     118.920	SOURCE3            1	
+hc-c2-n2   52.420     120.400	SOURCE3            1	
+hc-c2-n    50.350     114.040	SOURCE3            1	
+hc-c2-na   49.730     119.100	SOURCE3            1	
+hc-c2-nh   52.030     113.360	SOURCE3            1	
+hc-c2-no   49.640     112.120	SOURCE3            1	
+hc-c2-oh   52.330     116.220	SOURCE3            1	
+hc-c2-os   51.650     116.110	SOURCE3            1	
+hc-c2-p3   40.610     117.190	SOURCE3            1	
+hc-c2-p5   39.440     119.580	SOURCE3            1	
+hc-c2-s4   54.000     116.120	SOURCE3            1	
+hc-c2-s6   54.150     115.450	SOURCE3            1	
+hc-c2-sh   53.550     115.630	SOURCE3            1	
+hc-c2-ss   54.900     115.620	SOURCE3            1	
+hx-c2-n4   48.420     113.030	SOURCE3            3	0.3873
+i -c2-i    60.960     117.940	SOURCE3            1	0.0000
+n1-c2-n1   73.610     124.150	HF/6-31G*          1	
+n2-c2-n2   77.960     113.820	SOURCE3            1	0.0000
+n2-c2-n4   72.030     113.050	SOURCE4            6	0.3318
+n2-c2-na   71.710     123.620	SOURCE3            1	0.0000
+n2-c2-nh   72.620     124.270	SOURCE3           12	2.4114
+n2-c2-oh   74.360     122.080	SOURCE3            1	0.0000
+n2-c2-os   74.320     119.820	SOURCE4           20	1.2664
+n2-c2-ss   79.560     129.770	SOURCE3            1	0.0000
+n3-c2-n3   73.450     118.470	SOURCE3            1	
+n4-c2-n4   67.720     113.930	SOURCE3            1	0.0000
+n4-c2-ss   81.510     116.260	SOURCE4            7	2.4226
+na-c2-na   73.650     109.330	SOURCE3            3	3.0187
+ne-c2-nh   73.020     123.570	SOURCE4          126	2.4468
+ne-c2-os   74.860     118.760	SOURCE4            5	0.3382
+ne-c2-ss   82.780     120.060	SOURCE4            9	1.3423
+nf-c2-nh   73.280     122.720	SOURCE3            2	same_as_ne-c2-nh
+nh-c2-nh   74.460     112.720	SOURCE4          257	1.8176
+nh-c2-oh   74.050     117.160	SOURCE4            7	0.8698
+nh-c2-os   74.320     114.290	SOURCE4           18	1.0900
+nh-c2-ss   85.090     111.550	SOURCE4           37	1.1778
+n -c2-n2   70.560     125.950	SOURCE3            2	5.0202
+n -c2-n    71.550     113.230	SOURCE3            1	0.0000
+n -c2-na   74.570     105.420	SOURCE3            1	0.0000
+n -c2-ne   70.890     125.380	SOURCE4           10	1.6819
+n -c2-nh   74.200     109.140	SOURCE4           22	1.5634
+no-c2-no   69.430     113.900	SOURCE3            1	0.0000
+n -c2-ss   84.580     111.060	SOURCE4            9	0.5522
+oh-c2-oh   76.030     114.330	SOURCE3            1	0.0000
+o -c2-o    80.230     121.690	SOURCE3            1	
+o -c2-oh   76.690     121.230	SOURCE4            6	0.0958
+o -c2-s    81.200     127.680	SOURCE3            2	0.0547
+os-c2-os   74.210     115.800	SOURCE3            1	0.0000
+p2-c2-p2   62.800     129.800	SOURCE3            1	
+p3-c2-p3   60.610     115.540	SOURCE3            1	0.0000
+p5-c2-p5   58.010     121.850	SOURCE3            1	
+s4-c2-s4   99.130     120.320	SOURCE3            1	
+s4-c2-s6   99.290     119.950	SOURCE3            1	
+s6-c2-s6   99.280     119.970	SOURCE3            1	
+sh-c2-sh  102.460     110.480	SOURCE3            1	0.0000
+sh-c2-ss  100.350     117.820	SOURCE3            1	
+s -c2-s   100.060     121.670	SOURCE3            1	
+ss-c2-ss  100.540     120.240	SOURCE3            1	0.0000
+br-c3-br   67.460     109.030	SOURCE4            6	0.5435
+br-c3-c1   62.770     111.800	SOURCE2            3	0.2160
+br-c3-c3   63.030     109.250	SOURCE3           10	0.5685
+br-c3-c    62.920     110.370	SOURCE4           13	2.4747
+br-c3-h1   43.120     103.040	SOURCE3            5	0.3092
+br-c3-h2   42.340     107.100	SOURCE4            7	0.2378
+br-c3-hc   42.400     106.500	SOURCE3            1	
+c1-c3-c1   66.500     109.000	SOURCE2            1	0.0000
+c1-c3-c2   65.000     111.110	SOURCE4           12	0.7366
+c1-c3-c3   64.290     111.420	SOURCE4          197	1.2106
+c1-c3-ca   64.930     110.950	SOURCE4           28	1.1203
+c1-c3-cc   64.290     114.290	SOURCE4            8	0.1535
+c1-c3-cd   64.360     114.060	SOURCE4            5	0.0462
+c1-c3-cl   62.890     110.630	SOURCE2            3	1.2257
+c1-c3-h1   48.350     109.290	SOURCE4          133	0.5701
+c1-c3-hc   48.250     109.750	SOURCE3           12	0.8436
+c1-c3-hx   47.760     112.050	SOURCE4           17	0.2587
+c1-c3-n3   67.030     112.590	SOURCE4           28	0.9555
+c1-c3-n4   66.530     112.040	SOURCE4           11	0.5701
+c1-c3-n    67.410     112.080	SOURCE4           18	0.9568
+c1-c3-nh   67.250     112.790	SOURCE4            8	0.9453
+c1-c3-oh   69.490     109.140	SOURCE4           39	0.6500
+c1-c3-os   69.270     108.880	SOURCE4           31	0.9597
+c2-c3-c2   63.930     112.080	SOURCE4          153	0.7742
+c2-c3-c3   63.530     111.440	SOURCE4         2891	1.7167
+c2-c3-ca   63.710     112.450	SOURCE4          141	1.6755
+c2-c3-cc   64.000     112.490	SOURCE4           15	1.7250
+c2-c3-cd   64.460     110.890	SOURCE4           17	2.1339
+c2-c3-ce   64.080     111.750	SOURCE4           28	1.5646
+c2-c3-cf   63.960     112.190	SOURCE4           10	2.4554
+c2-c3-cl   62.050     112.070	SOURCE4            6	0.9936
+c2-c3-cx   63.650     112.620	SOURCE4           17	1.3287
+c2-c3-cy   66.760     101.330	SOURCE4           58	0.9262
+c2-c3-f    66.520     110.960	SOURCE4           25	0.2829
+c2-c3-h1   47.030     110.460	SOURCE3           17	1.1525
+c2-c3-h2   46.840     111.190	SOURCE4           17	0.8311
+c2-c3-hc   47.030     110.490	SOURCE3          159	0.7479
+c2-c3-hx   46.830     111.450	SOURCE4           20	0.9004
+c2-c3-n2   67.090     108.990	SOURCE4           10	1.2025
+c2-c3-n3   66.470     111.520	SOURCE4          158	1.4012
+c2-c3-n    66.730     111.380	SOURCE4           67	1.7559
+c2-c3-na   66.240     113.300	SOURCE4           27	1.2945
+c2-c3-nh   67.100     110.270	SOURCE4           56	1.8018
+c2-c3-oh   68.180     110.210	SOURCE4          220	1.4197
+c2-c3-os   68.450     108.480	SOURCE4          204	1.6082
+c2-c3-s4   79.190     109.730	SOURCE4            6	0.1722
+c2-c3-ss   80.520     104.970	SOURCE3            2	2.2248
+c3-c3-c3   63.210     110.630	SOURCE3          507	2.7845
+c3-c3-ca   63.250     112.090	SOURCE4         3859	1.5523
+c3-c3-cc   63.570     111.920	SOURCE4          695	1.6368
+c3-c3-cd   64.690     108.100	SOURCE3            5	same_as_c3-c3-cc
+c3-c3-ce   63.650     111.220	SOURCE4          395	1.7751
+c3-c3-cf   63.900     110.370	SOURCE4           95	1.5467
+c3-c3-cl   62.200     110.330	SOURCE3           20	1.1495
+c3-c3-cx   63.300     111.820	SOURCE4          179	2.4814
+c3-c3-cy   63.630     109.620	SOURCE3            5	2.0747
+c3-c3-f    66.220     109.410	SOURCE3           18	1.1878
+c3-c3-h1   46.360     110.070	SOURCE3          457	1.1542
+c3-c3-h2   46.020     111.590	SOURCE3            8	1.1217
+c3-c3-hc   46.370     110.050	SOURCE3         2092	0.6991
+c3-c3-hx   46.020     111.740	SOURCE3           15	1.2365
+c3-c3-i    58.480     110.960	SOURCE3            2	0.0000
+c3-c3-n1   66.640     108.860	SOURCE4            9	0.8093
+c3-c3-n2   66.400     109.160	SOURCE3            8	1.4079
+c3-c3-n3   66.180     110.380	SOURCE3           69	2.9054
+c3-c3-n4   64.450     114.320	SOURCE4          567	2.4412
+c3-c3-n    65.850     112.130	SOURCE3           31	2.0700
+c3-c3-na   65.730     112.810	SOURCE4          595	1.5050
+c3-c3-nh   66.390     110.450	SOURCE4         1514	1.3881
+c3-c3-no   65.210     109.270	SOURCE4           25	1.1817
+c3-c3-o    68.590     112.970	SOURCE4           14	1.0277
+c3-c3-oh   67.720     109.430	SOURCE3           48	1.5023
+c3-c3-os   67.780     108.420	SOURCE3          122	1.6759
+c3-c3-p3   60.410     113.190	SOURCE4           15	0.2974
+c3-c3-p5   61.390     112.320	SOURCE4          106	1.1753
+c3-c3-s4   78.670     110.070	SOURCE4           38	0.8510
+c3-c3-s6   79.700     110.000	SOURCE4          152	1.4278
+c3-c3-sh   77.180     113.020	SOURCE4           80	1.3442
+c3-c3-ss   77.330     112.690	SOURCE3           24	2.1842
+c3-c3-sy   79.490     109.910	SOURCE4           22	0.9248
+ca-c3-ca   63.660     112.260	SOURCE4          385	1.7047
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+ca-c3-cd   65.180     108.080	SOURCE3            8	same_as_ca-c3-cc
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+ca-c3-cl   62.200     111.310	SOURCE4           16	0.8077
+ca-c3-cx   63.690     112.100	SOURCE4            5	2.1117
+ca-c3-f    66.140     111.760	SOURCE4          449	0.3492
+ca-c3-h1   46.780     110.950	SOURCE3           12	1.1170
+ca-c3-h2   47.030     109.660	SOURCE4           29	1.2184
+ca-c3-hc   46.960     110.150	SOURCE3           47	1.2602
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+ca-c3-n3   66.180     112.130	SOURCE4          387	1.2309
+ca-c3-n4   64.870     114.540	SOURCE4           22	2.3986
+ca-c3-n    66.290     112.430	SOURCE4          201	1.5133
+ca-c3-na   66.270     112.810	SOURCE4          104	1.5807
+ca-c3-nc   68.200     106.510	SOURCE3            1	0.0000
+ca-c3-nd   68.200     106.510	SOURCE3            1	same_as_ca-c3-nc
+ca-c3-nh   66.640     111.410	SOURCE4          147	1.0074
+ca-c3-oh   67.940     110.550	SOURCE4          348	1.2310
+ca-c3-os   68.190     108.890	SOURCE4          411	1.0102
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+ca-c3-s6   79.570     111.360	SOURCE4           15	1.4775
+ca-c3-ss   78.350     110.660	SOURCE4           78	1.4797
+ca-c3-sx   78.680     110.800	SOURCE4           16	0.5396
+c -c3-c1   64.560     112.640	SOURCE4           11	1.0678
+c -c3-c2   64.140     111.320	SOURCE4           92	1.8522
+c -c3-c3   63.790     110.530	SOURCE3           62	1.9636
+c -c3-c    64.060     111.610	SOURCE4          151	2.1872
+c -c3-ca   64.130     110.990	SOURCE4          481	1.7257
+c -c3-cc   63.940     112.690	SOURCE4           61	1.4162
+cc-c3-cc   63.640     114.440	SOURCE4            9	0.7894
+cc-c3-cd   67.300     102.350	SOURCE3            1	0.0000
+cc-c3-cx   63.850     112.550	SOURCE4            5	1.4317
+c -c3-cd   63.810     113.170	SOURCE4           43	1.3583
+c -c3-ce   64.020     111.980	SOURCE4           16	2.1388
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+cc-c3-hc   47.200     110.860	SOURCE3           85	1.0276
+cc-c3-hx   47.170     111.020	SOURCE4            9	0.7503
+c -c3-cl   62.300     111.160	SOURCE4           41	1.2257
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+cc-c3-n3   66.670     111.570	SOURCE4           66	1.2287
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+cc-c3-n    66.740     112.050	SOURCE4           23	1.5593
+cc-c3-na   66.430     113.390	SOURCE4            8	0.8010
+cc-c3-nc   68.370     107.040	SOURCE3            2	0.0000
+cc-c3-nh   66.500     113.020	SOURCE4           14	1.6083
+cc-c3-oh   68.010     111.510	SOURCE4           61	1.4663
+cc-c3-os   68.570     108.820	SOURCE4           84	1.2451
+cc-c3-p5   60.750     116.230	SOURCE4            6	0.7766
+cc-c3-sh   77.340     114.020	SOURCE3            1	same_as_cd-c3-sh
+cc-c3-ss   78.390     111.090	SOURCE4           35	0.8623
+c -c3-cx   64.080     111.090	SOURCE4            9	1.2357
+cd-c3-cd   65.520     107.990	SOURCE3           10	5.1937
+cd-c3-f    66.530     111.800	SOURCE4            9	0.4528
+cd-c3-h1   47.030     111.620	SOURCE3           20	1.0215
+cd-c3-hc   47.200     110.860	SOURCE3           85	1.0276
+cd-c3-n3   66.960     110.590	SOURCE4           45	1.4707
+cd-c3-n    67.110     110.830	SOURCE4            9	1.3462
+cd-c3-nd   68.370     107.040	SOURCE3            2	same_as_cc-c3-nc
+cd-c3-nh   67.060     111.110	SOURCE4            7	2.0959
+cd-c3-oh   68.280     110.640	SOURCE4           55	1.5008
+cd-c3-os   67.810     111.280	SOURCE3            7	same_as_cc-c3-os
+cd-c3-sh   77.340     114.020	SOURCE3            1	0.0000
+cd-c3-ss   78.450     110.910	SOURCE4            8	0.8705
+ce-c3-ce   64.240     111.440	SOURCE4           18	0.3695
+ce-c3-cy   66.340     102.820	SOURCE4            6	0.1191
+ce-c3-h1   47.280     109.650	SOURCE4           98	0.9337
+ce-c3-hc   47.000     110.980	SOURCE3           27	0.1559
+ce-c3-n3   66.430     111.900	SOURCE4           20	0.5035
+ce-c3-n    67.090     110.410	SOURCE4            6	1.1405
+ce-c3-oh   68.000     111.050	SOURCE4           17	1.5159
+ce-c3-os   68.640     108.100	SOURCE4           16	1.9583
+ce-c3-ss   78.300     111.100	SOURCE4            7	2.0156
+c -c3-f    66.820     109.980	SOURCE4           38	0.9895
+cf-c3-cy   66.330     102.850	SOURCE4           49	0.2818
+cf-c3-h1   47.350     109.340	SOURCE4           21	0.7788
+cf-c3-hc   47.000     110.980	SOURCE3           27	same_as_ce-c3-hc
+cf-c3-n3   66.510     111.640	SOURCE4            8	1.1575
+c -c3-h1   47.630     107.660	SOURCE3           66	1.4015
+c -c3-h2   47.160     109.690	SOURCE4           38	1.0614
+c -c3-hc   47.200     109.680	SOURCE3          614	0.6426
+c -c3-hx   47.230     109.540	SOURCE4           47	0.6627
+cl-c3-cl   62.700     111.030	SOURCE2            6	1.1324
+cl-c3-f    63.600     109.020	SOURCE4           15	0.3609
+cl-c3-h1   43.710     105.930	SOURCE3           19	1.1883
+cl-c3-h2   43.490     107.140	SOURCE4           50	0.5973
+cl-c3-hc   43.360     107.650	SOURCE2            2	2.2500
+cl-c3-os   64.920     111.400	SOURCE4            8	0.8275
+cl-c3-ss   78.390     112.940	SOURCE4           10	1.4625
+c -c3-n2   66.920     109.550	SOURCE4           55	1.4579
+c -c3-n3   66.590     111.140	SOURCE4          629	1.6673
+c -c3-n4   65.070     114.210	SOURCE4           27	1.5388
+c -c3-n    66.670     111.560	SOURCE3           28	1.7981
+c -c3-na   66.810     111.370	SOURCE4           31	1.6229
+c -c3-nh   67.360     109.430	SOURCE4           42	1.7022
+c -c3-oh   68.650     108.700	SOURCE4          299	1.3415
+c -c3-os   68.030     109.820	SOURCE3           10	2.0612
+c -c3-p5   62.230     110.410	SOURCE4           15	2.2683
+c -c3-s6   80.060     110.220	SOURCE4            5	2.0076
+c -c3-sh   79.050     108.820	SOURCE4           12	0.8354
+c -c3-ss   78.090     111.580	SOURCE3            5	1.9506
+cx-c3-cx   63.530     112.580	SOURCE4            7	1.2211
+cx-c3-h1   47.040     109.640	SOURCE4          175	0.8822
+cx-c3-hc   46.920     110.200	SOURCE4          356	0.8798
+cx-c3-hx   46.380     112.810	SOURCE4           12	0.0977
+cx-c3-n3   65.830     113.220	SOURCE4           33	1.3978
+cx-c3-n4   68.880     101.510	SOURCE4           12	0.0760
+cx-c3-n    66.220     112.590	SOURCE4           22	0.8034
+cx-c3-oh   68.100     109.970	SOURCE4           25	1.3176
+cx-c3-os   68.400     108.160	SOURCE4           26	1.0162
+cy-c3-h1   47.000     107.880	SOURCE4          162	0.9624
+cy-c3-hc   46.510     110.170	SOURCE3           16	0.5693
+cy-c3-n3   65.630     112.720	SOURCE4            7	1.0639
+cy-c3-oh   67.220     111.560	SOURCE4          138	0.5051
+cy-c3-os   68.450     106.790	SOURCE4            5	1.0955
+f -c3-f    71.260     107.160	SOURCE2           10	1.1324
+f -c3-h1   51.570     107.850	SOURCE3           14	0.9537
+f -c3-h2   51.360     108.410	SOURCE3            6	0.5081
+f -c3-h3   51.050     110.010	SOURCE4           19	0.6811
+f -c3-hc   51.330     108.920	SOURCE2            5	3.0534
+f -c3-n2   69.230     110.400	SOURCE2            3	2.6470
+f -c3-os   70.660     110.610	SOURCE4           45	1.1755
+f -c3-p5   63.700     107.250	SOURCE4           11	1.1735
+f -c3-s6   81.220     109.670	SOURCE4           24	0.4116
+f -c3-ss   78.640     111.890	SOURCE4           11	0.9479
+h1-c3-h1   39.180     109.550	SOURCE3         1888	1.1205
+h1-c3-n1   49.990     107.310	HF/6-31G*          1	
+h1-c3-n2   49.260     109.610	SOURCE3           63	1.0452
+h1-c3-n3   49.390     109.920	SOURCE3          313	1.1810
+h1-c3-n    49.820     109.320	SOURCE3           91	1.0325
+h1-c3-na   49.900     109.450	SOURCE3           53	0.9555
+h1-c3-nc   50.110     108.570	SOURCE3            6	0.0764
+h1-c3-nd   50.110     108.570	SOURCE3            6	same_as_h1-c3-nc
+h1-c3-nh   49.730     109.960	SOURCE3           70	0.7000
+h1-c3-no   48.660     105.150	SOURCE4           16	0.4950
+h1-c3-o    52.530     117.190	SOURCE3            6	0.0003
+h1-c3-oh   50.970     109.880	SOURCE3           63	1.3172
+h1-c3-os   50.840     108.820	SOURCE3          541	0.8042
+h1-c3-p5   42.870     107.990	SOURCE4           72	1.1862
+h1-c3-s4   54.280     108.660	SOURCE3          201	0.3834
+h1-c3-s    52.120     112.600	SOURCE3            6	0.0026
+h1-c3-s6   55.510     108.110	SOURCE3          160	0.5518
+h1-c3-sh   53.660     109.210	SOURCE3           22	1.2028
+h1-c3-ss   53.660     109.340	SOURCE3          356	0.6573
+h1-c3-sx   54.210     108.690	SOURCE3           90	0.2749
+h1-c3-sy   55.250     108.090	SOURCE3           93	0.2556
+h2-c3-h2   39.000     109.190	SOURCE3           29	3.1352
+h2-c3-i    38.690     104.990	SOURCE3            2	0.0000
+h2-c3-n2   49.080     110.220	SOURCE3            6	0.2133
+h2-c3-n3   49.370     109.800	SOURCE4          189	1.2893
+h2-c3-n    50.220     107.380	SOURCE4          258	1.3140
+h2-c3-na   50.270     107.660	SOURCE3            6	1.4096
+h2-c3-nc   49.850     109.470	SOURCE3           10	0.3133
+h2-c3-nd   49.850     109.470	SOURCE3           10	same_as_h2-c3-nc
+h2-c3-nh   49.600     110.330	SOURCE4          102	1.0596
+h2-c3-no   47.830     108.690	SOURCE3            4	0.0000
+h2-c3-o    54.380     108.970	SOURCE3            4	0.0000
+h2-c3-oh   51.290     108.300	SOURCE3            6	0.5715
+h2-c3-os   50.840     108.580	SOURCE3           44	1.2773
+h2-c3-s4   54.330     108.580	SOURCE3            8	0.2408
+h2-c3-s    53.560     106.750	SOURCE3            4	0.0000
+h2-c3-s6   55.940     106.540	SOURCE4           27	0.9934
+h2-c3-sh   54.020     107.870	SOURCE3            6	0.4376
+h2-c3-ss   53.590     109.750	SOURCE3           10	0.3442
+h3-c3-n3   49.730     108.390	SOURCE4           12	1.7932
+h3-c3-nc   49.910     109.370	SOURCE3            1	0.0000
+h3-c3-nd   49.910     109.370	SOURCE3            1	same_as_h3-c3-nc
+h3-c3-nh   49.530     110.780	SOURCE4            5	1.5993
+h3-c3-os   50.090     112.030	SOURCE4           17	1.0957
+h3-c3-ss   53.680     109.270	SOURCE4            8	0.8367
+hc-c3-hc   39.430     108.350	SOURCE3         2380	0.9006
+hc-c3-i    38.620     104.990	SOURCE3            1	
+hc-c3-n2   49.290     109.500	SOURCE3            1	
+hc-c3-n3   49.420     109.800	SOURCE2            5	2.0070
+hc-c3-n4   49.010     107.900	SOURCE3            1	
+hc-c3-n    49.780     109.500	SOURCE3            1	
+hc-c3-na   49.900     109.500	SOURCE3            1	
+hc-c3-nh   49.380     111.540	SOURCE3            1	
+hc-c3-no   48.190     107.200	SOURCE2            1	0.0000
+hc-c3-oh   51.070     109.500	SOURCE3            1	
+hc-c3-os   50.870     108.700	SOURCE2           13	2.3739
+hc-c3-p2   41.380     110.180	SOURCE3           25	0.4057
+hc-c3-p3   41.660     110.140	SOURCE3          325	0.5126
+hc-c3-p4   42.040     109.590	SOURCE3           87	0.3196
+hc-c3-p5   42.540     109.640	SOURCE3           69	0.8112
+hc-c3-px   42.240     109.740	SOURCE3           84	0.3474
+hc-c3-py   42.560     109.540	SOURCE3           39	0.1999
+hc-c3-s4   54.570     107.500	SOURCE2            1	0.0000
+hc-c3-s6   55.480     108.200	SOURCE3            1	
+hc-c3-sh   53.990     107.870	SOURCE2            3	2.0981
+hc-c3-ss   53.800     108.760	SOURCE2            3	1.6891
+hx-c3-hx   39.040     110.740	SOURCE3          137	0.5531
+hx-c3-n4   49.020     107.910	SOURCE3          148	0.5899
+i -c3-i    61.980     113.120	SOURCE3            1	0.0000
+n1-c3-n1   71.090     105.070	HF/6-31G*          1	
+n2-c3-n2   69.890     107.700	SOURCE3            1	0.0000
+n2-c3-nh   69.260     111.060	SOURCE4            5	0.7868
+n2-c3-oh   70.150     111.820	SOURCE4           10	0.3451
+n2-c3-os   70.040     111.230	SOURCE4            6	1.0463
+n3-c3-n3   69.610     109.590	SOURCE4           27	1.8125
+n3-c3-nc   68.790     113.290	SOURCE3            1	0.0000
+n3-c3-nd   68.790     113.290	SOURCE3            1	same_as_n3-c3-nc
+n3-c3-nh   69.740     110.080	SOURCE4           21	1.0686
+n3-c3-oh   70.710     110.630	SOURCE4           20	1.0177
+n3-c3-os   71.150     108.330	SOURCE4           17	1.9545
+n3-c3-p5   64.440     109.510	SOURCE4           10	1.5002
+n3-c3-ss   81.950     107.730	SOURCE4           18	1.7621
+n4-c3-n4   67.130     113.320	SOURCE3            1	0.0000
+na-c3-na   69.060     113.490	SOURCE3            1	0.0000
+na-c3-os   71.270     109.060	SOURCE4          170	0.5450
+nc-c3-nc   69.960     110.610	SOURCE3            1	0.0000
+nc-c3-nh   69.340     112.430	SOURCE3            1	0.0000
+nc-c3-os   69.280     115.410	SOURCE3            3	1.0288
+nd-c3-nd   69.960     110.610	SOURCE3            1	same_as_nc-c3-nc
+nd-c3-nh   69.340     112.430	SOURCE3            1	same_as_nc-c3-nh
+nd-c3-os   69.280     115.410	SOURCE3            3	same_as_nc-c3-os
+nh-c3-nh   71.410     105.870	SOURCE3            1	0.0000
+nh-c3-oh   70.470     112.360	SOURCE4           12	0.7775
+nh-c3-os   71.260     108.930	SOURCE4           17	1.3775
+nh-c3-p5   63.700     112.500	SOURCE4            5	1.7371
+nh-c3-ss   81.670     108.880	SOURCE4            8	2.1521
+n -c3-n2   68.820     112.340	SOURCE4            5	1.1443
+n -c3-n3   69.390     111.030	SOURCE4           15	1.8216
+n -c3-n    68.780     113.810	SOURCE3            1	0.0000
+n -c3-nh   70.540     108.340	SOURCE4           11	2.1727
+n -c3-oh   70.360     112.540	SOURCE4           31	1.1295
+no-c3-no   68.370     104.470	SOURCE4            5	0.9726
+n -c3-os   71.140     109.160	SOURCE4          153	0.8778
+n -c3-p5   64.380     110.050	SOURCE4            5	1.2965
+oh-c3-oh   72.710     109.230	SOURCE4            8	1.4978
+oh-c3-os   72.380     109.210	SOURCE4           85	1.1964
+oh-c3-p5   65.440     108.860	SOURCE4           33	1.2025
+oh-c3-sh   80.110     115.460	SOURCE3            1	0.0000
+o -c3-o    74.430     122.300	SOURCE3            1	0.0000
+os-c3-os   71.720     110.240	SOURCE3           17	2.1340
+os-c3-p5   65.470     108.360	SOURCE4           22	2.1937
+os-c3-ss   82.720     107.980	SOURCE4           20	1.7464
+p2-c3-p2   61.280     110.480	SOURCE3            1	0.0000
+p3-c3-p3   61.730     110.160	SOURCE3            1	0.0000
+p5-c3-p5   62.800     110.130	SOURCE4           33	2.4116
+p5-c3-ss   78.880     111.300	SOURCE4            5	2.0560
+s4-c3-s4   99.950     112.290	SOURCE3            2	1.2724
+s4-c3-s6  100.300     113.520	SOURCE3            1	
+s6-c3-s6  102.050     111.750	SOURCE3            1	0.0000
+sh-c3-sh   97.420     116.260	SOURCE3            1	0.0000
+sh-c3-ss   99.850     110.730	SOURCE3            1	
+s -c3-s    93.400     123.350	SOURCE3            1	0.0000
+ss-c3-ss   99.950     110.570	SOURCE4           15	1.4311
+br-ca-br   67.310     117.600	SOURCE3            1	
+br-ca-ca   63.480     118.130	SOURCE3            8	0.6041
+c1-ca-c1   64.700     120.000	SOURCE3            1	
+c1-ca-ca   65.860     120.000	SOURCE3            1	
+c2-ca-c2   62.950     120.000	SOURCE3            1	
+c2-ca-ca   64.690     120.600	SOURCE3            1	
+c3-ca-c2   62.240     120.000	SOURCE3            1	
+c3-ca-c3   62.410     116.800	SOURCE3            1	
+c3-ca-ca   63.840     120.630	SOURCE3           60	0.7175
+c3-ca-cp   63.700     120.630	SOURCE3           60	0.7175
+c3-ca-cq   63.590     120.630	SOURCE3           60	0.7175
+c3-ca-na   66.590     118.780	SOURCE4           59	1.1184
+c3-ca-nb   67.330     116.660	SOURCE4          408	0.9380
+ca-ca-ca   67.180     119.970	SOURCE3         1969	0.3480
+ca-ca-cc   65.990     120.100	SOURCE3          103	0.3451
+ca-ca-cd   65.990     120.100	SOURCE3          103	0.3451
+ca-ca-ce   64.880     120.660	SOURCE3           14	0.1564
+ca-ca-cf   64.880     120.660	SOURCE3           14	same_as_ca-ca-ce
+ca-ca-cg   65.900     120.050	SOURCE3            6	0.2397
+ca-ca-ch   65.900     120.050	SOURCE3            6	same_as_ca-ca-cg
+ca-ca-cl   62.920     119.400	SOURCE4         2459	0.5283
+ca-ca-cp   67.240     119.070	SOURCE3           14	2.3077
+ca-ca-cq   67.090     119.070	SOURCE3           14	2.3077
+ca-ca-cx   64.480     120.830	SOURCE4           71	1.3062
+ca-ca-cy   63.770     120.860	SOURCE4           17	2.0287
+ca-ca-f    67.510     118.950	SOURCE4          967	0.3369
+ca-ca-h4   48.240     121.090	SOURCE3           57	1.4696
+ca-ca-ha   48.460     120.010	SOURCE3         2980	0.2511
+ca-ca-i    58.590     118.470	SOURCE3           10	0.6181
+ca-ca-n1   68.920     118.500	HF/6-31G*          1	
+ca-ca-n2   70.950     119.570	SOURCE3            1	
+ca-ca-n4   67.280     118.410	SOURCE3            6	0.1691
+ca-ca-n    67.970     119.890	SOURCE3           18	0.2095
+ca-ca-na   70.210     118.340	SOURCE3           54	3.6168
+ca-ca-nb   69.160     122.630	SOURCE3           83	1.1249
+ca-ca-nc   70.140     119.720	SOURCE3           22	3.3994
+ca-ca-nd   70.140     119.720	SOURCE3           22	3.3994
+ca-ca-ne   67.740     119.880	SOURCE3           24	0.3637
+ca-ca-nf   67.740     119.880	SOURCE3           24	0.3637
+ca-ca-nh   69.340     120.130	SOURCE3          193	0.6341
+ca-ca-no   66.880     119.540	SOURCE3           10	1.3187
+ca-ca-o    71.850     123.290	SOURCE4           11	1.2526
+ca-ca-oh   69.850     119.940	SOURCE3           14	0.1627
+ca-ca-os   69.790     119.200	SOURCE3           52	0.5240
+ca-ca-p2   61.520     114.360	SOURCE3            1	
+ca-ca-p3   60.320     120.730	SOURCE3            6	0.1273
+ca-ca-p4   60.930     120.300	SOURCE3            1	
+ca-ca-p5   61.240     120.280	SOURCE4            5	0.0177
+ca-ca-pe   60.250     120.450	SOURCE3           20	0.2719
+ca-ca-pf   60.250     120.450	SOURCE3           20	0.2719
+ca-ca-px   60.340     120.530	SOURCE3           10	0.4509
+ca-ca-py   61.180     119.980	SOURCE3            6	0.0670
+ca-ca-s4   78.120     119.150	SOURCE3            1	
+ca-ca-s6   78.690     120.540	SOURCE4           36	1.2154
+ca-ca-s    78.750     122.550	SOURCE3            4	0.0000
+ca-ca-sh   77.610     121.780	SOURCE4           17	1.2849
+ca-ca-ss   78.500     119.930	SOURCE3           16	0.3901
+ca-ca-sx   76.800     119.180	SOURCE3            6	0.0434
+ca-ca-sy   78.020     119.890	SOURCE3           24	1.8813
+c -ca-c3   62.610     118.060	SOURCE3            1	
+c -ca-c    62.650     120.000	SOURCE3            1	
+c -ca-ca   64.640     120.140	SOURCE3           40	0.4788
+cc-ca-cp   64.690     124.300	SOURCE4           10	0.6423
+cc-ca-nb   69.060     118.450	SOURCE4           35	1.6594
+cd-ca-nb   69.340     117.500	SOURCE4           29	1.8623
+ce-ca-na   67.440     119.850	SOURCE4            9	0.7001
+ce-ca-nb   68.300     117.380	SOURCE4           32	0.6890
+cf-ca-nb   68.080     118.140	SOURCE4           12	1.1775
+cg-ca-cp   65.330     121.530	SOURCE4           12	0.1831
+c -ca-ha   46.510     115.900	SOURCE3            1	
+cl-ca-cl   62.630     118.720	SOURCE3            1	
+cl-ca-cp   62.600     120.310	SOURCE4           18	0.5607
+cl-ca-nb   65.810     116.150	SOURCE4           50	0.6047
+c -ca-nb   67.710     117.940	SOURCE4           91	1.0536
+c -ca-nc   64.400     130.800	SOURCE3            1	
+c -ca-nd   64.400     130.800	SOURCE3            1	same_as_c-ca-nc
+cp-ca-f    67.180     119.390	SOURCE4           16	0.1724
+cp-ca-h4   48.230     120.030	SOURCE4           27	0.4431
+cp-ca-ha   48.030     121.080	SOURCE3           12	1.7484
+cp-ca-na   73.000     108.790	SOURCE4          165	0.5166
+cp-ca-nb   68.640     123.720	SOURCE4           50	0.8176
+cp-ca-nh   68.740     121.520	SOURCE4           11	0.5438
+cp-ca-oh   69.340     120.960	SOURCE4           12	1.1400
+cp-ca-ss   80.870     112.750	SOURCE4            8	0.6216
+cp-ca-sy   80.930     111.180	SOURCE3            2	0.0000
+cq-ca-ha   47.860     121.080	SOURCE3           12	1.7484
+cq-ca-sy   80.860     111.180	SOURCE3            2	0.0000
+f -ca-f    68.050     117.500	SOURCE3            1	
+f -ca-nb   71.690     114.580	SOURCE4           19	0.2987
+h4-ca-n    49.480     116.020	SOURCE3            1	
+h4-ca-na   51.880     114.650	SOURCE3            5	1.5484
+h4-ca-nb   51.820     115.940	SOURCE3           52	0.7370
+h4-ca-nc   51.460     118.360	SOURCE3            1	
+h4-ca-nd   51.460     118.360	SOURCE3            1	same_as_h4-ca-nc
+h4-ca-os   52.300     111.150	SOURCE3            1	
+h4-ca-ss   53.660     116.190	SOURCE3            1	
+h5-ca-nb   51.760     116.350	SOURCE3           30	0.5545
+h5-ca-nc   50.700     122.110	SOURCE3            1	
+h5-ca-nd   50.700     122.110	SOURCE3            1	same_as_h5-ca-nc
+ha-ca-n2   52.970     116.000	SOURCE2            1	0.0000
+ha-ca-p2   39.570     122.560	SOURCE3            1	
+i -ca-i    62.290     119.280	SOURCE3            1	
+n1-ca-n1   70.730     117.030	HF/6-31G*          1	
+n2-ca-n2   75.050     120.000	SOURCE3            1	
+n2-ca-na   73.800     119.600	SOURCE3            1	
+n4-ca-n4   67.650     116.820	SOURCE3            1	
+na-ca-na   76.480     107.650	SOURCE4            5	0.8751
+na-ca-nb   70.600     127.070	SOURCE4          237	1.9392
+na-ca-nh   72.480     118.620	SOURCE4           29	0.9759
+nb-ca-nb   70.780     127.190	SOURCE4          585	1.1793
+nb-ca-nc   70.900     127.320	SOURCE4            8	0.8052
+nb-ca-nd   71.250     126.080	SOURCE4           14	0.9814
+nb-ca-nh   73.200     116.950	SOURCE4          765	0.8040
+nb-ca-oh   73.570     117.300	SOURCE4           64	0.9290
+nb-ca-os   72.540     119.660	SOURCE4           76	0.6493
+nb-ca-sh   81.390     117.590	SOURCE4           15	1.4616
+nb-ca-ss   81.120     119.300	SOURCE4           41	1.3420
+nc-ca-nc   70.670     128.740	SOURCE3            1	
+nc-ca-nh   72.770     118.860	SOURCE3            1	
+nd-ca-nd   70.670     128.740	SOURCE3            1	same_as_nc-ca-nc
+nd-ca-nh   72.770     118.860	SOURCE3            1	same_as_nc-ca-nh
+nh-ca-nh   71.400     120.980	SOURCE3            1	
+n -ca-nc   69.660     123.860	SOURCE3            1	
+n -ca-nd   69.660     123.860	SOURCE3            1	same_as_n-ca-nc
+n -ca-nh   71.290     116.160	SOURCE3            1	
+no-ca-no   67.420     117.140	SOURCE3            1	
+oh-ca-oh   72.630     120.000	SOURCE3            1	
+o -ca-o    78.210     126.820	SOURCE3            1	
+os-ca-os   74.010     113.730	SOURCE3            1	
+p2-ca-p2   58.980     121.200	SOURCE3            1	
+p3-ca-p3   59.440     121.460	SOURCE3            1	
+p5-ca-p5   60.760     120.000	SOURCE3            1	
+s4-ca-s4  104.060     105.810	SOURCE3            1	
+s6-ca-s6  105.770     105.810	SOURCE3            1	
+sh-ca-sh   98.150     120.240	SOURCE3            1	
+s -ca-s    98.380     125.140	SOURCE3            1	
+ss-ca-ss  100.760     115.150	SOURCE3            1	
+br-c -br   66.910     113.100	SOURCE3            1	
+br-c -c3   63.340     110.740	SOURCE3            1	0.0000
+br-c -o    63.190     121.460	SOURCE3            5	1.6264
+c1-c -c1   65.090     115.320	SOURCE3            1	
+c1-c -o    69.920     122.340	SOURCE3            1	
+c2-c -c2   67.170     116.780	SOURCE3            1	
+c2-c -ha   48.650     115.950	SOURCE3            1	
+c2-c -o    72.770     119.120	SOURCE3            2	0.0000
+c2-c -s    81.850     119.160	SOURCE3            2	0.0000
+c3-c -c3   62.820     116.050	SOURCE3           11	1.0986
+c3-c -ca   62.590     118.540	SOURCE4          240	1.3614
+c3-c -cc   63.240     118.000	SOURCE4           21	0.9834
+c3-c -cd   63.500     117.020	SOURCE4           25	1.4755
+c3-c -ce   63.470     116.250	SOURCE4          188	1.1613
+c3-c -cf   63.300     116.860	SOURCE4           45	1.5859
+c3-c -cg   64.260     115.000	SOURCE2            1	0.0000
+c3-c -ch   64.260     115.000	SOURCE2            1	same_as_c3-c-cg
+c3-c -cl   62.560     111.990	SOURCE3            2	0.0125
+c3-c -f    66.930     110.700	SOURCE2            1	0.0000
+c3-c -h4   46.110     114.400	SOURCE4           57	0.4032
+c3-c -ha   46.010     115.220	SOURCE3           15	0.3181
+c3-c -i    56.870     112.940	SOURCE3            1	0.0000
+c3-c -n2   66.620     114.530	SOURCE3            1	
+c3-c -n4   64.610     112.260	SOURCE3            2	0.0000
+c3-c -n    67.860     115.150	SOURCE3          153	2.7443
+c3-c -ne   68.090     111.390	SOURCE4           11	2.1430
+c3-c -nf   67.430     113.380	SOURCE3            1	same_as_c3-c-ne
+c3-c -o    68.030     123.110	SOURCE3          267	3.0977
+c3-c -oh   69.840     112.200	SOURCE3           14	1.8324
+c3-c -os   69.260     111.960	SOURCE3           15	2.3072
+c3-c -p3   58.900     116.420	SOURCE3            3	0.1291
+c3-c -p5   58.320     118.900	SOURCE3            1	
+c3-c -pe   58.620     114.850	SOURCE3            1	0.0000
+c3-c -pf   58.620     114.850	SOURCE3            1	same_as_c3-c-pe
+c3-c -px   58.600     115.600	SOURCE3            1	0.0000
+c3-c -py   58.850     118.160	SOURCE3            3	1.0735
+c3-c -s4   75.480     114.790	SOURCE3            1	
+c3-c -s6   75.500     114.720	SOURCE3            1	
+c3-c -s    78.510     123.730	SOURCE3            9	1.4528
+c3-c -sh   78.430     114.210	SOURCE3            3	2.3916
+c3-c -ss   78.990     114.320	SOURCE3            5	2.7478
+c3-c -sx   75.280     113.970	SOURCE3            3	0.0610
+c3-c -sy   75.800     114.280	SOURCE3            3	0.7341
+ca-c -ca   63.030     118.580	SOURCE4          144	2.1146
+ca-c -cc   64.370     115.570	SOURCE4          175	1.7981
+ca-c -cd   63.940     117.130	SOURCE4           82	1.7238
+ca-c -ce   63.290     118.610	SOURCE4           30	1.3375
+ca-c -cf   62.800     120.470	SOURCE4            6	1.3008
+ca-c -h4   46.520     115.140	SOURCE4           30	0.7320
+ca-c -ha   46.800     114.120	SOURCE3            1	0.0000
+ca-c -n    68.470     115.140	SOURCE4          571	1.4648
+ca-c -ne   67.750     114.390	SOURCE4            5	0.2958
+ca-c -o    68.670     123.440	SOURCE3           18	2.5574
+ca-c -oh   70.110     113.440	SOURCE4          222	0.8421
+ca-c -os   68.780     115.540	SOURCE3            5	2.6708
+ca-c -s    79.130     123.040	SOURCE4           12	0.7935
+ca-c -sh   77.270     118.630	SOURCE3            1	0.0000
+ca-c -ss   79.040     115.130	SOURCE4           12	1.0069
+br-cc-c    63.980     115.680	SOURCE4            8	0.4970
+br-cc-cc   61.820     124.890	SOURCE4            8	1.9479
+br-cc-cd   62.260     124.560	SOURCE4           32	2.4696
+br-cc-na   64.600     121.420	SOURCE4            6	0.5507
+c2-cc-c3   63.270     126.110	SOURCE3            2	0.0000
+c2-cc-ca   65.400     124.420	SOURCE4           15	1.7107
+c2-cc-cc   66.340     121.390	SOURCE4           29	2.2566
+c2-cc-cd   69.090     117.020	SOURCE3            2	0.0703
+c2-cc-ha   48.690     122.720	SOURCE3            2	0.0092
+c2-cc-n    67.740     126.900	SOURCE3            1	0.0000
+c2-cc-os   70.020     121.060	SOURCE4           11	0.8179
+c -c -c3   61.720     116.860	SOURCE3            5	0.1653
+c3-cc-ca   61.830     126.430	SOURCE4          119	1.7751
+c3-cc-cc   64.660     115.970	SOURCE3            4	3.0507
+c3-cc-cd   64.810     119.450	SOURCE3           35	8.2040
+c3-cc-cf   65.450     117.840	SOURCE3            1	0.0000
+c3-cc-ha   45.110     121.520	SOURCE3           32	3.2091
+c3-cc-n2   65.940     126.280	SOURCE4            8	2.1234
+c3-cc-n    66.540     118.360	SOURCE4           53	2.1705
+c3-cc-na   65.440     122.990	SOURCE4          477	1.5214
+c3-cc-nc   65.880     121.000	SOURCE4           66	0.8247
+c3-cc-nd   65.890     123.750	SOURCE4          275	1.8941
+c3-cc-os   67.480     117.090	SOURCE4          127	0.9464
+c3-cc-ss   77.460     121.680	SOURCE4          145	0.8647
+c -c -c    62.300     111.680	SOURCE3            2	6.1226
+c -c -ca   61.730     118.340	SOURCE4           26	1.0692
+ca-cc-cc   67.660     111.040	SOURCE3            9	7.9455
+ca-cc-cd   68.230     113.510	SOURCE3           26	7.4229
+ca-cc-ce   62.580     127.870	SOURCE4           11	1.7579
+ca-cc-h4   45.570     128.660	SOURCE3           10	3.1167
+ca-cc-ha   46.400     124.040	SOURCE3           34	3.6691
+ca-cc-n    68.240     118.420	SOURCE4           17	2.2100
+ca-cc-nc   67.790     120.310	SOURCE4           46	0.6711
+ca-cc-nd   67.840     123.280	SOURCE4          182	2.3863
+ca-cc-nh   67.460     122.450	SOURCE4            9	1.4092
+ca-cc-oh   70.020     116.510	SOURCE4           12	1.7855
+ca-cc-os   69.540     116.090	SOURCE4           58	2.0472
+ca-cc-ss   78.690     120.980	SOURCE4           28	1.8865
+c -cc-c2   65.620     120.880	SOURCE4           21	1.5157
+c -cc-c3   64.900     112.750	SOURCE3            4	0.2063
+c -cc-c    63.420     121.160	SOURCE4           48	0.7193
+c -c -cc   64.020     111.670	SOURCE3            4	5.5146
+c -cc-ca   63.550     122.950	SOURCE3            1	0.0000
+c -cc-cc   63.720     122.690	SOURCE3            2	0.0000
+cc-c -cc   64.820     115.970	SOURCE4           37	1.4486
+cc-cc-cc   67.880     110.700	SOURCE3           54	3.4091
+cc-cc-cd   68.160     114.190	SOURCE3          517	6.5960
+cc-cc-ce   63.140     126.050	SOURCE4           10	2.3332
+cc-cc-cf   65.650     123.920	SOURCE3            1	0.0000
+cc-cc-cg   64.740     121.850	SOURCE4            6	0.8146
+c -cc-cd   65.230     121.510	SOURCE4          919	2.2603
+cc-c -cd   65.730     112.790	SOURCE3            1	0.0000
+c -cc-ce   63.360     122.370	SOURCE4            5	0.0254
+cc-c -ce   64.640     115.680	SOURCE4            6	1.2033
+cc-cc-f    66.350     119.410	SOURCE4            7	0.4917
+c -cc-cg   64.980     118.140	SOURCE4            7	0.7745
+cc-cc-h4   45.560     129.470	SOURCE3          171	2.2734
+cc-cc-ha   47.460     119.260	SOURCE4          506	1.6808
+c -cc-cl   62.790     116.010	SOURCE4           19	0.9295
+cc-cc-n2   69.460     121.150	SOURCE3            6	0.4642
+cc-cc-n    67.950     119.890	SOURCE3           36	0.2095
+cc-cc-na   72.210     106.800	SOURCE3           33	0.6297
+cc-cc-nc   69.950     113.420	SOURCE3            4	1.3957
+cc-cc-nd   71.150     112.560	SOURCE3          141	4.2871
+cc-cc-nh   68.510     119.190	SOURCE4          142	2.2114
+cc-cc-oh   69.230     119.670	SOURCE4           10	2.3619
+cc-cc-os   69.380     117.090	SOURCE4           99	2.4776
+cc-cc-pd   63.840     115.360	SOURCE3           84	same_as_cd-cd-pc
+cc-cc-ss   80.780     115.020	SOURCE3            2	0.0000
+cc-cc-sy   74.830     128.360	SOURCE4            8	0.9813
+c -c -cd   64.020     111.670	SOURCE3            4	5.5146
+cd-cc-cd   67.630     121.160	SOURCE4           42	2.0764
+cd-cc-ce   63.480     129.500	SOURCE4          139	2.1675
+cd-cc-cl   61.780     123.720	SOURCE4           48	1.9010
+cd-cc-f    67.420     121.080	SOURCE4           28	0.8788
+cd-cc-h4   47.190     129.110	SOURCE3          418	3.1355
+cd-cc-ha   48.350     122.890	SOURCE3          584	2.9334
+cd-cc-n    70.720     115.520	SOURCE3           52	1.3322
+cd-cc-na   72.910     109.420	SOURCE3          265	2.6051
+cd-cc-nc   70.990     114.980	SOURCE3           23	5.3935
+cd-cc-nh   68.380     125.040	SOURCE3            1	0.0000
+cd-cc-no   65.780     128.950	SOURCE4          117	1.4740
+cd-cc-oh   69.580     124.030	SOURCE4           59	1.2544
+cd-cc-os   69.960     120.300	SOURCE3           64	5.4354
+cd-cc-ss   82.940     111.220	SOURCE4          692	1.2683
+cd-cc-sy   76.410     125.160	SOURCE4           19	1.1014
+ce-cc-na   66.420     124.140	SOURCE4           40	1.5665
+ce-cc-nc   66.980     121.700	SOURCE4            8	1.6500
+ce-cc-nd   67.220     123.910	SOURCE4           11	1.1451
+ce-cc-os   68.210     119.170	SOURCE4           59	0.7385
+ce-cc-ss   78.460     120.940	SOURCE4           31	1.2422
+c -cc-f    66.160     116.870	SOURCE4           16	0.5322
+cg-cc-na   67.510     122.350	SOURCE4            5	0.8112
+cg-cc-ss   78.880     120.700	SOURCE4           12	0.9090
+cc-c -h4   47.130     115.450	SOURCE4            5	0.8021
+c -cc-ha   46.990     117.020	SOURCE3           56	1.9713
+cl-cc-na   63.840     121.610	SOURCE4           12	0.3436
+cl-cc-nd   63.930     122.510	SOURCE4            5	1.6568
+cl-cc-ss   79.050     119.850	SOURCE4           11	1.0626
+c -cc-n2   68.530     120.890	SOURCE3            1	0.0000
+c -cc-n    68.110     116.330	SOURCE4           20	1.9278
+cc-c -n    70.190     111.860	SOURCE3           36	2.3407
+c -cc-nc   66.280     123.150	SOURCE4           23	2.1612
+cc-c -nd   67.520     116.400	SOURCE4           23	1.1407
+c -cc-nd   70.070     112.910	SOURCE3            1	0.0000
+c -cc-ne   67.110     119.880	SOURCE4            6	0.3139
+cc-c -o    68.910     125.710	SOURCE3           66	2.4784
+c -cc-oh   70.150     113.450	SOURCE4           35	1.3440
+cc-c -oh   71.160     112.580	SOURCE4           50	0.7342
+c -cc-os   67.710     119.810	SOURCE4           52	1.7157
+cc-c -os   70.500     112.300	SOURCE3            6	2.7842
+cc-c -s    78.050     127.940	SOURCE4           12	0.9342
+cc-c -ss   80.330     112.520	SOURCE4           10	0.6933
+cx-cc-nd   65.680     127.750	SOURCE4           12	1.7156
+cx-cc-os   68.010     118.080	SOURCE4           10	0.0955
+cd-c -cd   64.770     116.170	SOURCE4           19	1.1663
+cd-c -cx   63.880     117.460	SOURCE4           13	0.1625
+cd-c -n    70.190     111.860	SOURCE3           36	2.3407
+cd-c -nc   68.310     115.760	SOURCE4           10	0.7131
+cd-c -nd   68.300     113.750	SOURCE4           14	0.0860
+cd-c -o    68.910     125.710	SOURCE3           66	2.4784
+cd-c -oh   70.770     113.840	SOURCE4           35	1.1033
+cd-c -os   70.500     112.300	SOURCE3            6	2.7842
+ce-c -ce   64.340     115.790	SOURCE4           73	0.4467
+ce-c -cf   64.040     116.890	SOURCE4           11	1.6021
+ce-c -cx   63.950     116.250	SOURCE4            6	0.6351
+ce-c -h4   46.930     114.880	SOURCE4           19	0.3355
+ce-c -ha   46.930     115.220	SOURCE3            7	2.4188
+ce-c -n    68.880     115.010	SOURCE3            2	0.5478
+ce-c -o    69.270     122.920	SOURCE3           17	3.5085
+ce-c -oh   70.250     114.300	SOURCE4           94	1.5074
+ce-c -os   70.050     112.620	SOURCE4          125	2.0061
+ce-c -s    81.120     117.800	SOURCE3            1	0.0000
+ce-c -ss   80.920     110.390	SOURCE4            5	0.6050
+cf-c -cf   64.070     116.780	SOURCE3            1	same_as_ce-c-ce
+cf-c -ha   46.930     115.220	SOURCE3            7	same_as_ce-c-ha
+cf-c -n    68.800     115.290	SOURCE4           30	1.1758
+cf-c -o    69.270     122.920	SOURCE3           17	3.5085
+cf-c -oh   70.490     113.530	SOURCE4           34	2.1382
+cf-c -os   70.720     110.510	SOURCE4           24	0.9128
+cf-c -s    81.120     117.800	SOURCE3            1	same_as_ce-c-s
+cg-c -cg   65.440     115.380	SOURCE3            1	0.0000
+cg-c -ha   47.800     113.900	SOURCE2            1	0.0000
+cg-c -o    70.210     122.310	SOURCE3            2	0.0000
+c -c -h4   44.620     116.360	SOURCE4            5	0.5586
+h4-cc-n    50.390     117.620	SOURCE3           53	0.9721
+h4-cc-na   50.220     119.660	SOURCE3          294	2.4702
+h4-cc-nc   50.000     120.030	SOURCE3           16	2.3863
+h4-cc-nd   51.390     119.110	SOURCE3          135	1.6946
+h4-cc-os   52.270     111.890	SOURCE3           61	2.3500
+h4-cc-ss   54.360     117.750	SOURCE3           40	3.1156
+h5-cc-n    50.870     115.610	SOURCE4           10	0.8505
+h5-cc-na   49.760     122.100	SOURCE3           16	1.4626
+h5-cc-nc   49.290     123.700	SOURCE3            6	0.3547
+h5-cc-nd   50.130     125.380	SOURCE3           40	2.2157
+h5-cc-os   51.300     116.330	SOURCE3           12	3.2919
+h5-cc-ss   53.390     122.000	SOURCE3            6	0.7237
+c -c -ha   44.850     115.430	SOURCE2            3	0.6549
+ha-cc-na   49.820     121.500	SOURCE2            1	0.0000
+ha-cc-nc   50.730     116.540	SOURCE3            5	1.4482
+ha-cc-nd   51.410     118.880	SOURCE3           20	2.8923
+ha-cc-os   52.490     110.860	SOURCE3            7	1.3846
+ha-cc-pd   42.350     121.760	SOURCE3           84	same_as_ha-cd-pc
+ha-cc-ss   53.490     121.640	SOURCE2            5	1.3276
+ch-c -ch   65.440     115.380	SOURCE3            1	same_as_cg-c-cg
+ch-c -ha   47.800     113.900	SOURCE2            1	same_as_cg-c-ha
+ch-c -o    70.210     122.310	SOURCE3            2	same_as_cg-c-o
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+cl-c -f    63.490     112.000	SOURCE2            1	0.0000
+cl-c -ha   43.460     109.900	SOURCE2            1	0.0000
+cl-c -o    64.280     121.510	SOURCE3            6	1.6987
+cl-c -s    77.210     127.600	SOURCE2            1	0.0000
+c -c -n    67.530     112.140	SOURCE4           53	2.1247
+na-cc-nc   70.660     121.830	SOURCE4          169	1.0340
+na-cc-nd   74.780     112.020	SOURCE3           17	2.2434
+na-cc-no   68.480     124.900	SOURCE4           48	0.7933
+na-cc-oh   73.310     117.260	SOURCE4           16	0.9090
+na-cc-sx   80.050     117.040	SOURCE4           13	0.4187
+na-cc-sy   79.760     120.550	SOURCE4            7	1.7547
+n -cc-c    68.190     116.060	SOURCE3            1	0.0000
+nc-cc-nd   72.510     118.690	SOURCE3            9	6.6642
+nc-cc-nh   72.700     115.660	SOURCE4           12	1.0083
+nc-cc-no   69.310     121.540	SOURCE4            7	0.9221
+nc-cc-ss   81.790     119.860	SOURCE3            2	0.0000
+nd-cc-nd   70.880     128.170	SOURCE4            7	0.0269
+nd-cc-ne   69.290     129.660	SOURCE4            7	0.4306
+nd-cc-nh   72.410     120.110	SOURCE3            5	0.9313
+nd-cc-no   69.900     122.680	SOURCE4           16	0.3393
+nd-cc-oh   72.800     122.190	SOURCE4           11	0.7091
+nd-cc-os   74.240     115.060	SOURCE4          109	2.3512
+nd-cc-sh   79.410     124.920	SOURCE4            5	0.9563
+nd-cc-ss   84.180     114.510	SOURCE3            8	0.3449
+nd-cc-sx   76.960     127.600	SOURCE4           14	1.1650
+nd-cc-sy   79.280     123.080	SOURCE4           13	1.0531
+ne-cc-ss   82.750     116.990	SOURCE4            7	0.1657
+nh-cc-nh   72.930     115.960	SOURCE3            1	0.0000
+nh-cc-os   72.780     117.270	SOURCE4           13	0.7995
+nh-cc-ss   81.210     122.040	SOURCE4           80	1.2781
+n -cc-n2   74.770     114.480	SOURCE4           15	2.3208
+n -cc-na   70.450     122.180	SOURCE4           46	2.2856
+n -cc-nc   70.960     120.010	SOURCE4           10	1.5583
+n -cc-nd   71.200     122.710	SOURCE4          141	1.6659
+n -cc-nh   72.220     116.850	SOURCE4           32	0.7619
+no-cc-os   71.010     117.590	SOURCE4           62	0.2199
+no-cc-ss   80.690     121.100	SOURCE4           10	0.0957
+n -cc-ss   80.680     123.050	SOURCE4           38	1.0101
+c -c -o    67.160     120.990	SOURCE4          233	2.0333
+c -c -oh   68.200     113.230	SOURCE3            5	0.5615
+c -c -os   68.180     111.390	SOURCE4           14	0.4038
+os-cc-ss   78.460     132.010	SOURCE3            1	0.0000
+ss-cc-ss  100.050     121.280	SOURCE4           20	2.4461
+ss-cc-sy   98.380     121.770	SOURCE4           20	0.4970
+cx-c -cx   85.450      64.600	SOURCE2            1	0.0000
+cx-c -n    68.690     114.490	SOURCE4           23	1.4914
+cx-c -o    68.880     122.820	SOURCE4           97	2.2075
+cx-c -oh   70.490     112.320	SOURCE4           10	0.6413
+cx-c -os   70.060     111.480	SOURCE4           16	1.3998
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+cy-c -o    64.270     135.040	SOURCE4          253	1.3450
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+cy-c -os   74.550      94.890	SOURCE4            8	0.6016
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+c2-cd-cd   65.270     125.410	SOURCE3            3	2.0867
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+c3-cd-na   65.670     122.140	SOURCE4          155	1.5600
+c3-cd-nc   66.940     119.910	SOURCE4          200	1.6430
+c3-cd-nd   65.900     120.920	SOURCE4          243	0.8832
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+ca-cd-ha   46.400     124.040	SOURCE3           34	3.6691
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+ca-cd-nd   67.650     120.810	SOURCE4          116	1.2165
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+c -cd-cf   63.000     123.100	SOURCE4            5	2.3108
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+cc-cd-ha   48.350     122.890	SOURCE3          584	2.9334
+c -cd-cl   62.750     116.190	SOURCE4            5	1.0839
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+cc-cd-na   72.910     109.420	SOURCE3          265	2.6051
+cc-cd-nc   69.420     123.820	SOURCE4           14	0.3678
+cc-cd-nd   72.030     111.680	SOURCE4         1078	1.9168
+cc-cd-nh   68.700     123.880	SOURCE4          105	2.2114
+cc-cd-oh   69.540     123.710	SOURCE4           47	1.3029
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+cc-cd-sy   76.890     124.690	SOURCE4           22	0.6891
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+cd-cd-cf   62.580     127.560	SOURCE4           32	2.4879
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+cd-cd-cy   63.170     120.930	SOURCE4            6	1.2205
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+cd-cd-ha   47.020     121.510	SOURCE4         1245	2.1421
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+cd-cd-n    67.950     119.890	SOURCE3           36	0.2095
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+cd-cd-nh   68.260     120.050	SOURCE4           86	1.2878
+cd-cd-oh   68.090     123.300	SOURCE4           17	2.3237
+cd-cd-os   69.300     117.360	SOURCE4          112	1.9292
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+cf-cd-na   66.090     124.600	SOURCE4            8	1.6033
+cf-cd-nc   67.940     120.490	SOURCE4           26	1.3524
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+cf-cd-os   68.380     117.800	SOURCE4            7	1.1308
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+c -cd-ha   46.990     117.020	SOURCE3           56	1.9713
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+c -cd-nd   64.310     130.800	SOURCE3            1	0.0000
+c -cd-oh   69.870     114.020	SOURCE4           18	0.9546
+c -cd-os   68.070     118.550	SOURCE4           26	2.1350
+h4-cd-n    50.390     117.620	SOURCE3           53	0.9721
+h4-cd-na   50.220     119.660	SOURCE3          294	2.4702
+h4-cd-nc   51.390     119.110	SOURCE3          135	1.6946
+h4-cd-nd   50.000     120.030	SOURCE3           16	2.3863
+h4-cd-os   52.270     111.890	SOURCE3           61	2.3500
+h4-cd-ss   54.360     117.750	SOURCE3           40	3.1156
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+h5-cd-na   49.760     122.100	SOURCE3           16	1.4626
+h5-cd-nc   50.130     125.380	SOURCE3           40	2.2157
+h5-cd-nd   49.290     123.700	SOURCE3            6	0.3547
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+h5-cd-ss   53.390     122.000	SOURCE3            6	0.7237
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+ha-cd-nd   50.730     116.540	SOURCE3            5	1.4482
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+ha-cd-ss   53.490     121.640	SOURCE2            5	same_as_ha-cc-ss
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+na-cd-nh   72.430     116.980	SOURCE4           46	1.4937
+na-cd-ss   84.890     111.460	SOURCE4           20	0.8600
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+nc-cd-oh   73.040     120.890	SOURCE4           11	1.5340
+nc-cd-os   73.420     117.640	SOURCE4          100	1.8409
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+nd-cd-nh   72.140     117.470	SOURCE4           23	1.5450
+nd-cd-ss   81.790     119.860	SOURCE3            2	same_as_nc-cc-ss
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+n -cd-nc   70.990     123.410	SOURCE4           88	0.9565
+n -cd-nd   69.060     126.700	SOURCE4           54	0.3231
+n -cd-nh   72.210     116.880	SOURCE4           47	0.3458
+n -cd-ss   80.730     122.890	SOURCE4            7	1.1978
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+c2-ce-cc   65.550     123.840	SOURCE4           49	2.1264
+c2-ce-ce   65.730     123.080	SOURCE3           12	0.6518
+c2-ce-cg   66.680     121.580	SOURCE4           18	1.3663
+c2-ce-cl   62.220     119.510	SOURCE4           24	1.4963
+c2-ce-h4   48.640     125.580	SOURCE4           11	0.9381
+c2-ce-ha   49.560     121.100	SOURCE3           46	2.4054
+c2-ce-n1   72.730     117.850	SOURCE4            7	0.3180
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+c2-ce-na   69.290     119.190	SOURCE4            5	0.8452
+c2-ce-ne   69.730     118.320	SOURCE3            7	1.0468
+c2-ce-oh   70.180     123.780	SOURCE4           10	1.8182
+c2-ce-p2   61.560     118.240	SOURCE3            1	
+c2-ce-pe   61.300     118.760	SOURCE3            8	2.3984
+c2-ce-px   60.970     119.720	SOURCE3            6	0.5213
+c2-ce-py   61.150     122.130	SOURCE3            5	3.1367
+c2-ce-sx   78.010     119.870	SOURCE3            5	0.8557
+c2-ce-sy   78.410     120.350	SOURCE3            5	0.5401
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+c3-ce-cc   63.490     118.180	SOURCE4           22	1.7743
+c3-ce-ce   63.910     116.590	SOURCE4          175	1.6539
+c3-ce-cf   64.510     122.180	SOURCE4          119	2.0632
+c3-ce-cg   63.790     118.480	SOURCE4            8	1.4756
+c3-ce-n2   66.940     122.640	SOURCE4           76	2.0781
+c3-ce-nf   67.240     120.750	SOURCE4            6	2.1938
+c3-ce-nh   65.740     119.900	SOURCE4            5	0.9634
+ca-ce-ca   63.870     117.820	SOURCE4          100	0.9790
+ca-ce-cc   64.120     118.640	SOURCE4           12	0.8455
+ca-ce-ce   63.840     119.620	SOURCE4           14	1.9171
+ca-ce-cf   64.090     127.310	SOURCE4          132	1.9691
+ca-ce-cl   62.350     114.220	SOURCE4            6	1.3164
+ca-ce-h4   46.710     116.860	SOURCE4           74	0.9179
+ca-ce-ha   47.080     115.120	SOURCE4          210	1.0763
+ca-ce-n2   68.510     120.720	SOURCE3            1	0.0000
+ca-ce-nf   67.770     122.500	SOURCE4           11	2.3863
+ca-ce-nh   67.850     115.510	SOURCE4           93	0.9284
+ca-ce-oh   68.500     117.180	SOURCE4            5	0.5951
+ca-ce-os   68.570     115.580	SOURCE4            8	1.0735
+ca-ce-ss   77.470     117.730	SOURCE4            5	1.1596
+c -ce-c2   65.820     120.420	SOURCE3           13	1.8877
+c -ce-c3   63.430     116.630	SOURCE4          169	2.4309
+c -ce-c    62.550     122.540	SOURCE4           22	1.3987
+c -ce-ca   63.790     117.980	SOURCE4            8	1.5129
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+cc-ce-cf   65.060     125.790	SOURCE4           39	1.5227
+c -ce-cd   63.740     126.070	SOURCE3            1	same_as_c-cf-cc
+c -ce-ce   63.460     120.890	SOURCE4           16	1.8719
+c -ce-cf   64.260     126.410	SOURCE3            2	5.7847
+c -ce-cg   64.570     118.320	SOURCE4           15	1.0595
+cc-ce-h4   47.610     115.400	SOURCE4           29	0.8744
+cc-ce-ha   47.630     115.360	SOURCE4           66	0.9385
+c -ce-cl   62.010     115.400	SOURCE4            6	1.0958
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+cc-ce-nh   67.360     119.170	SOURCE4            8	2.1378
+c -ce-cy   72.720      88.220	SOURCE4           19	0.3234
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+ce-ce-ce   64.550     118.740	SOURCE3            1	0.0000
+ce-ce-cf   65.490     124.050	SOURCE4          166	1.7004
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+ce-ce-n1   66.840     127.150	SOURCE3            2	same_as_cf-cf-n1
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+cf-ce-cg   66.060     123.940	SOURCE4           21	1.4852
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+cf-ce-h4   49.030     123.760	SOURCE4            5	1.0909
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+cf-ce-oh   70.830     121.620	SOURCE4           12	0.5995
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+c -ce-n    66.170     118.730	SOURCE4          129	1.5548
+c -ce-nh   67.880     115.220	SOURCE4           18	2.4886
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+h4-ce-n2   52.370     121.520	SOURCE4          105	1.2900
+h4-ce-ne   49.720     115.810	SOURCE4            7	1.9836
+ha-ce-n1   52.770     115.960	SOURCE3            2	same_as_ha-cf-n1
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+ha-ce-py   41.340     118.720	SOURCE3            3	0.3064
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+ha-ce-sy   53.580     114.860	SOURCE3            3	0.4717
+n2-ce-nh   71.550     124.860	SOURCE4           83	2.0415
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+ne-ce-ne   68.070     123.870	SOURCE3            1	0.0000
+ne-ce-nh   71.870     112.910	SOURCE4           12	1.1263
+nf-ce-nh   73.250     118.130	SOURCE4            6	0.5842
+pe-ce-pe   57.690     129.790	SOURCE3            1	0.0000
+py-ce-py   64.070     108.060	SOURCE3            1	0.0000
+sx-ce-sx   97.090     120.320	SOURCE3            1	0.0000
+sy-ce-sy   98.050     119.970	SOURCE3            1	0.0000
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+c -cf-cd   64.140     117.760	SOURCE4           10	1.2451
+c -cf-ce   64.260     126.410	SOURCE3            2	same_as_c-ce-cf
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+ce-cf-ha   50.240     117.980	SOURCE4          356	1.4772
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+cf-cf-cf   64.550     118.740	SOURCE3            1	same_as_ce-ce-ce
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+ch-cf-ch   66.000     116.750	SOURCE3            1	same_as_cg-ce-cg
+ch-cf-ha   47.950     116.400	SOURCE4            6	0.3381
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+c -cf-n    66.600     116.790	SOURCE4            8	0.8255
+c -cf-nh   65.940     122.760	SOURCE3            1	same_as_c-ce-nh
+f -c -f    72.220     107.350	SOURCE2            2	0.2500
+h4-cf-n2   52.210     122.140	SOURCE4           11	0.9297
+h4-cf-ne   52.280     120.210	SOURCE4            6	0.8104
+ha-cf-n1   52.480     115.960	SOURCE3            2	3.5425
+ha-cf-n2   52.850     119.510	SOURCE3            2	same_as_ha-ce-n2
+ha-cf-nf   49.160     118.590	SOURCE3            5	same_as_ha-ce-ne
+ha-cf-nh   50.850     114.990	SOURCE3            1	same_as_ha-ce-nh
+ha-cf-p2   40.610     120.110	SOURCE3            1	same_as_ha-ce-p2
+ha-cf-pf   40.640     119.330	SOURCE3            6	same_as_ha-ce-pe
+ha-cf-px   40.810     117.900	SOURCE3            6	same_as_ha-ce-px
+ha-cf-py   41.340     118.720	SOURCE3            3	same_as_ha-ce-py
+ha-cf-sx   52.960     115.450	SOURCE3            3	same_as_ha-ce-sx
+ha-cf-sy   53.580     114.860	SOURCE3            3	same_as_ha-ce-sy
+n2-cf-nh   71.540     125.890	SOURCE4            9	1.5587
+nf-cf-nf   68.070     123.870	SOURCE3            1	same_as_ne-ce-ne
+f -c -o    73.210     123.440	SOURCE3            1	
+pf-cf-pf   57.690     129.790	SOURCE3            1	same_as_pe-ce-pe
+py-cf-py   64.070     108.060	SOURCE3            1	same_as_py-ce-py
+f -c -s    80.250     124.000	SOURCE2            1	0.0000
+sx-cf-sx   97.090     120.320	SOURCE3            1	same_as_sx-ce-sx
+sy-cf-sy   98.050     119.970	SOURCE3            1	same_as_sy-ce-sy
+c1-cg-ca   56.530     179.460	SOURCE4           17	0.3461
+c1-cg-cc   56.970     178.600	SOURCE4            6	0.3822
+c1-cg-ce   56.960     178.000	SOURCE4            6	0.4324
+c1-cg-cg   58.180     179.660	SOURCE4           16	0.1241
+c1-cg-ne   62.730     170.020	SOURCE3            4	1.1724
+c1-cg-pe   56.730     173.290	SOURCE3           11	4.9305
+ca-cg-ch   56.940     179.490	SOURCE4            5	0.3022
+ca-cg-n1   58.930     179.420	SOURCE4          102	0.6923
+c -cg-c1   56.190     179.140	SOURCE3            2	0.0000
+cc-cg-n1   59.440     178.460	SOURCE4           24	0.7137
+ce-cg-ch   57.380     177.980	SOURCE4            9	0.4223
+ce-cg-n1   59.410     177.890	SOURCE4           45	1.1337
+n1-cg-ne   65.040     174.070	SOURCE4           14	1.2208
+h4-c -o    54.280     120.930	SOURCE4          129	0.5769
+h5-c -n    52.390     112.190	SOURCE4           33	0.4220
+h5-c -o    53.890     123.260	SOURCE4           38	0.4806
+ha-c -ha   37.860     115.610	SOURCE3            4	0.0458
+ha-c -i    36.710     110.580	SOURCE3            1	0.0000
+ha-c -n    52.400     112.370	SOURCE3            4	0.6424
+ha-c -o    54.270     121.940	SOURCE3           51	2.3235
+ha-c -oh   53.970     111.820	SOURCE3            4	1.9375
+ha-c -os   53.240     110.340	SOURCE3            8	1.9344
+ha-c -s    56.030     119.560	SOURCE3            3	0.7586
+c1-ch-ca   56.450     180.000	SOURCE3            2	same_as_c1-cg-ca
+c1-ch-cf   56.900     178.320	SOURCE3            1	same_as_c1-cg-ce
+c1-ch-ch   58.120     180.000	SOURCE3            2	same_as_c1-cg-cg
+c1-ch-nf   62.730     170.020	SOURCE3            4	same_as_c1-cg-ne
+c1-ch-pf   56.730     173.290	SOURCE3           11	same_as_c1-cg-pe
+ca-ch-cg   56.900     179.740	SOURCE4            8	0.2890
+ca-ch-n1   58.830     180.000	SOURCE3            1	same_as_ca-cg-n1
+c -ch-c1   56.190     179.140	SOURCE3            2	same_as_c-cg-c1
+cd-ch-n1   59.410     178.620	SOURCE4           26	0.2919
+cf-ch-cg   57.400     177.900	SOURCE4            8	0.4883
+cf-ch-n1   59.370     178.120	SOURCE4           22	1.5200
+cg-ch-ch   58.680     179.670	SOURCE4            7	0.1439
+n1-ch-nf   64.660     176.170	SOURCE2            3	same_as_n1-cg-ne
+i -c -i    59.790     116.450	SOURCE3            1	0.0000
+i -c -o    55.510     122.020	SOURCE3            4	1.2961
+f -cl-f    50.000      87.500	SOURCE2            1	estimated_force_constant
+n2-c -n2   71.830     110.310	SOURCE3            1	
+n2-c -o    73.020     122.500	SOURCE3            1	
+n4-c -n4   64.710     114.640	SOURCE3            1	0.0000
+n4-c -o    69.580     118.830	SOURCE3            4	3.8516
+nc-c -o    74.050     123.980	SOURCE4           66	0.9502
+nd-c -o    73.720     121.760	SOURCE4           55	1.1138
+ne-c -ne   73.220     110.310	SOURCE3            1	0.0000
+ne-c -o    72.940     126.030	SOURCE4           39	0.9885
+nf-c -nf   73.070     110.310	SOURCE3            1	same_as_ne-c-ne
+nf-c -o    73.320     124.390	SOURCE3            3	same_as_ne-c-o
+n -c -n    74.800     113.380	SOURCE4          635	1.4358
+n -c -nc   72.690     117.050	SOURCE4           54	0.7020
+n -c -nd   71.900     117.060	SOURCE4           23	0.9856
+n -c -ne   74.440     110.370	SOURCE4           10	1.7492
+n -c -o    75.830     122.030	SOURCE3          221	2.3565
+n -c -oh   76.220     113.630	SOURCE4            5	1.1209
+no-c -no   66.540     109.280	SOURCE3            1	
+no-c -o    67.950     125.360	SOURCE3            1	
+n -c -os   76.680     109.280	SOURCE4          318	0.8749
+n -c -s    83.180     123.880	SOURCE3            5	1.2935
+n -c -sh   83.030     112.610	SOURCE4            8	1.2601
+n -c -ss   84.610     110.420	SOURCE4           59	1.5507
+oh-c -oh   78.910     110.560	SOURCE3            2	0.5498
+oh-c -s    84.340     123.440	SOURCE3            1	0.0000
+o -c -o    78.170     130.380	SOURCE4          429	1.0315
+o -c -oh   77.380     122.880	SOURCE3           33	2.1896
+o -c -os   75.930     123.330	SOURCE4         1708	1.0632
+o -c -p2   59.770     123.100	SOURCE3            1	
+o -c -p3   60.900     120.790	SOURCE3            1	
+o -c -p5   60.850     121.200	SOURCE4            8	1.2117
+o -c -pe   59.440     123.020	SOURCE3            3	0.1404
+o -c -pf   59.440     123.020	SOURCE3            3	same_as_o-c-pe
+o -c -px   60.640     119.100	SOURCE3            1	0.0000
+o -c -py   61.200     121.710	SOURCE4            5	0.3133
+o -c -s4   77.510     121.150	SOURCE3            1	
+o -c -s6   78.060     119.450	SOURCE3            1	
+o -c -s    86.330     120.440	SOURCE3            2	0.0000
+o -c -sh   81.240     121.410	SOURCE3            4	1.4052
+os-c -os   76.450     111.380	SOURCE4           12	0.8309
+o -c -ss   81.780     122.290	SOURCE3            7	1.9240
+os-c -s    83.310     125.030	SOURCE4           18	0.9978
+os-c -ss   83.910     113.630	SOURCE4            5	0.7367
+o -c -sx   76.880     121.150	SOURCE3            5	3.6452
+o -c -sy   78.310     119.320	SOURCE3            5	2.4495
+p2-c -p2   58.960     113.750	SOURCE3            1	
+p3-c -p3   58.400     118.040	SOURCE3            1	0.0000
+p3-c -py   67.140      90.080	SOURCE3            1	0.0000
+p5-c -p5   57.080     123.760	SOURCE3            1	
+ca-cp-ca   67.250     118.330	SOURCE4          521	0.6228
+ca-cp-cp   64.140     121.140	SOURCE4          979	1.4462
+ca-cp-na   68.850     119.430	SOURCE4           21	0.6591
+ca-cp-nb   69.270     121.650	SOURCE4           63	0.6564
+cp-cp-cp   72.200      90.000	SOURCE3            4	0.0000
+cp-cp-cq   62.640     124.480	SOURCE4            5	1.9038
+cp-cp-nb   68.050     116.600	SOURCE4           88	1.1887
+pe-c -pe   58.620     113.770	SOURCE3            1	0.0000
+pf-c -pf   58.620     113.770	SOURCE3            1	same_as_pe-c-pe
+nb-cp-nb   71.310     125.720	SOURCE4            5	0.6674
+py-c -py   57.520     123.800	SOURCE3            1	0.0000
+ca-cq-ca   67.000     118.240	SOURCE4            5	0.2181
+ca-cq-cq   64.220     120.410	SOURCE4           12	1.4029
+ca-cq-nb   69.270     121.650	SOURCE4           63	same as ca-cp-nb
+cp-cq-cq   62.640     124.470	SOURCE4            5	1.0864
+cq-cq-cq   72.200      90.000	SOURCE3            4	0.0000
+cq-cq-nb   68.050     116.600	SOURCE4           88	same as cp-cp-nb
+s4-c -s4   98.110     108.810	SOURCE3            1	
+s6-c -s6   95.130     115.750	SOURCE3            1	
+sh-c -sh  100.060     115.330	SOURCE3            1	0.0000
+s -c -s   104.130     120.400	SOURCE3            2	1.2766
+s -c -sh   99.770     122.760	SOURCE4           11	1.5734
+s -c -ss   99.130     125.900	SOURCE3            1	0.0000
+ss-c -ss  102.180     113.000	SOURCE3            1	0.0000
+sx-c -sx   97.340     108.800	SOURCE3            1	0.0000
+sy-c -sy   95.370     115.780	SOURCE3            1	0.0000
+c2-cu-cx   58.560     148.210	SOURCE4            6	1.8305
+c -cu-cu   94.970      62.600	SOURCE2            1	0.0000
+cu-cu-cx  100.970      50.800	SOURCE2            1	0.0000
+cu-cu-ha   46.110     147.730	SOURCE2            3	2.0950
+cv-cv-cy   73.280      94.170	SOURCE3            2	0.0000
+cv-cv-ha   47.300     133.700	SOURCE3            2	0.0000
+cx-cv-cx   84.660      63.900	SOURCE2            1	0.0000
+cy-cv-ha   42.890     132.140	SOURCE3            2	0.0000
+c1-cx-cx   63.100     120.660	SOURCE4            9	0.9067
+c2-cx-cx   62.330     120.540	SOURCE4           51	2.2377
+c2-cx-h1   46.630     115.780	SOURCE4            8	0.2332
+c2-cx-hc   46.770     115.100	SOURCE4           12	0.7463
+c2-cx-os   67.140     116.170	SOURCE4           14	1.2782
+c3-cx-c3   63.000     114.480	SOURCE4           46	1.9627
+c3-cx-cx   61.820     120.060	SOURCE4          448	2.1467
+c3-cx-h1   45.870     115.420	SOURCE4           89	1.1096
+c3-cx-hc   46.120     114.160	SOURCE4           85	1.1118
+c3-cx-n3   64.310     118.500	SOURCE4           17	2.4897
+c3-cx-os   66.570     115.500	SOURCE4          161	1.3016
+ca-cx-cx   61.860     122.180	SOURCE4           65	1.6898
+ca-cx-h1   46.810     114.570	SOURCE4            7	0.6498
+ca-cx-hc   47.050     113.410	SOURCE4           18	0.7843
+ca-cx-oh   69.250     112.930	SOURCE3            1	0.0000
+ca-cx-os   66.420     118.500	SOURCE4            6	0.7514
+c -cx-c3   62.910     116.930	SOURCE4           18	1.8253
+cc-cx-cx   63.040     118.970	SOURCE4           30	0.7725
+cc-cx-hc   47.440     113.840	SOURCE4           15	0.6682
+c -cx-cx   62.960     117.960	SOURCE4          147	1.8483
+cd-cx-cx   62.450     120.460	SOURCE4            9	0.8796
+c -cx-h1   46.270     117.250	SOURCE4           24	0.7935
+c -cx-hc   46.420     116.530	SOURCE4           36	1.2830
+cl-cx-cl   62.910     114.200	SOURCE2            1	0.0000
+cl-cx-cx   60.790     120.100	SOURCE4           15	0.5917
+cl-cx-h1   43.410     111.430	SOURCE3            1	0.0000
+cl-cx-hc   42.580     115.800	SOURCE2            1	0.0000
+c -cx-os   67.250     115.590	SOURCE4           36	0.8227
+cu-cx-cu   91.530      54.600	SOURCE2            1	0.0000
+cu-cx-cx   88.720      58.500	SOURCE4            7	0.1333
+cu-cx-hc   45.490     118.090	SOURCE4            7	1.0126
+cx-cx-cx   87.900      60.000	SOURCE4          681	0.6259
+cx-cx-cy   67.540     100.530	SOURCE3            4	0.0000
+cx-cx-f    64.530     117.930	SOURCE4            7	1.1613
+cx-cx-h1   45.450     119.660	SOURCE3           12	0.4529
+cx-cx-hc   45.790     117.920	SOURCE3           92	1.1927
+cx-cx-hx   45.470     119.620	SOURCE4            9	0.1118
+cx-cx-n3   91.170      59.590	SOURCE4          154	0.3104
+cx-cx-na   62.940     125.850	SOURCE4           16	2.0385
+cx-cx-nh   92.030      59.150	SOURCE4          116	0.6758
+cx-cx-os   93.610      59.070	SOURCE4          306	0.5253
+cy-cx-hc   43.980     125.430	SOURCE3            2	0.0000
+f -cx-f    70.610     106.900	SOURCE2            2	1.4000
+f -cx-h1   50.350     111.680	SOURCE3            1	0.0000
+f -cx-hc   50.220     112.300	SOURCE2            1	0.0000
+h1-cx-h1   38.380     115.450	SOURCE4          230	0.3302
+h1-cx-n3   47.970     116.430	SOURCE4          173	1.4531
+h1-cx-n    49.060     115.420	SOURCE4           12	1.0443
+h1-cx-na   49.960     108.670	SOURCE4            8	1.6134
+h1-cx-nh   48.500     116.320	SOURCE4          151	1.0310
+h1-cx-os   50.010     115.170	SOURCE3            8	0.0226
+h2-cx-h2   37.870     119.430	SOURCE3            1	0.0000
+h2-cx-n2   47.550     117.180	SOURCE3            4	0.0000
+hc-cx-hc   38.580     114.470	SOURCE3           19	0.3295
+hc-cx-os   50.250     114.100	SOURCE2            1	0.0000
+hx-cx-n4   47.620     114.470	SOURCE4            8	0.1059
+n2-cx-n2  102.060      50.160	SOURCE3            1	0.0000
+n -cx-oh   70.160     119.750	SOURCE3            2	0.0000
+n -cx-os   92.710      65.980	SOURCE3            1	0.0000
+oh-cx-oh   76.670     107.850	SOURCE3            1	0.0000
+oh-cx-os   71.640     118.120	SOURCE3            4	1.3581
+os-cx-os   70.900     115.840	SOURCE4            7	2.0760
+c2-cy-cy   66.570     100.400	SOURCE2            1	0.0000
+c3-cy-c3   63.190     111.580	SOURCE4           15	1.0060
+c3-cy-cy   60.760     118.700	SOURCE4          293	1.8510
+c3-cy-h1   46.160     111.770	SOURCE4          119	0.4412
+c3-cy-hc   46.210     111.550	SOURCE3            5	0.6276
+c3-cy-n3   65.280     112.920	SOURCE3            2	0.0000
+c3-cy-n    68.320     104.050	SOURCE4          122	0.5745
+c3-cy-os   66.990     111.960	SOURCE4           11	1.0668
+c -cy-c3   61.780     116.720	SOURCE4          129	0.5236
+cc-cy-cy   60.440     121.790	SOURCE4            6	0.2155
+c -cy-cy   71.810      84.990	SOURCE4          263	0.6952
+cd-cy-cy   60.650     120.880	SOURCE4           13	0.5333
+ce-cy-h2   45.500     117.250	SOURCE4           17	0.5351
+ce-cy-n    74.690      88.020	SOURCE4           14	0.1416
+ce-cy-ss   74.010     121.330	SOURCE4           13	0.1599
+c -cy-h1   45.890     113.100	SOURCE4           71	0.7655
+c -cy-hc   45.750     113.850	SOURCE3            8	0.2067
+cl-cy-cy   61.910     112.000	SOURCE3            2	0.0000
+cl-cy-h1   44.060     106.590	SOURCE3            1	0.0000
+cl-cy-hc   42.600     114.000	SOURCE2            1	0.0000
+c -cy-n    64.320     117.390	SOURCE4           70	1.0742
+c -cy-os   66.270     114.420	SOURCE4            6	1.2052
+cv-cy-cy   71.460      86.670	SOURCE4            6	1.1600
+cv-cy-hc   46.060     114.470	SOURCE4            7	0.4307
+cx-cy-cy   66.080     101.230	SOURCE3            4	0.0000
+cx-cy-hc   45.250     118.300	SOURCE2            3	5.7799
+cy-cy-cy   70.160      87.610	SOURCE3           32	1.5407
+cy-cy-f    64.550     112.870	SOURCE4           13	1.6772
+cy-cy-h1   44.870     114.840	SOURCE3           20	2.5651
+cy-cy-h2   44.510     116.770	SOURCE4           83	0.8683
+cy-cy-hc   44.820     115.140	SOURCE3          114	0.8364
+cy-cy-n3   73.470      87.580	SOURCE3            4	0.6135
+cy-cy-n    65.220     112.130	SOURCE3           31	2.0700
+cy-cy-na   63.370     119.700	SOURCE4            9	0.3333
+cy-cy-oh   66.000     114.190	SOURCE3            4	0.0000
+cy-cy-os   66.410     111.770	SOURCE4           18	2.1334
+cy-cy-s6   74.590     117.460	SOURCE4            7	1.2423
+cy-cy-ss   74.450     118.180	SOURCE4           55	0.9860
+h1-cy-h1   39.010     109.720	SOURCE3            6	0.8087
+h1-cy-n3   48.210     113.360	SOURCE3            6	1.4509
+h1-cy-n    49.100     111.180	SOURCE4          141	0.5848
+h1-cy-oh   50.890     111.490	SOURCE3            2	0.0000
+h1-cy-os   50.530     110.940	SOURCE3            8	0.6522
+h1-cy-s6   51.950     112.570	SOURCE4            5	1.2943
+h2-cy-n    48.420     114.440	SOURCE4           88	0.7114
+h2-cy-os   50.970     109.190	SOURCE4            6	0.4162
+h2-cy-s6   53.300     106.850	SOURCE4            6	0.3975
+h2-cy-ss   52.700     109.730	SOURCE4           92	0.7424
+hc-cy-hc   39.240     109.040	SOURCE3           28	0.5962
+n -cy-os   71.620     107.500	SOURCE4            9	2.3773
+n -cy-s6   82.570     103.450	SOURCE4            6	0.7197
+n -cy-ss   82.030     105.120	SOURCE4           69	0.3987
+nh-cz-nh   72.970     120.170	SOURCE4           26	0.3964
+br-n1-c1   51.100     180.000	HF/6-31G*          1	
+c1-n1-c1   64.910     179.920	HF/6-31G*          1	
+c1-n1-c2   60.250     177.730	HF/6-31G*          1	
+c1-n1-c3   54.830     180.000	HF/6-31G*          1	
+c1-n1-ca   56.970     179.990	HF/6-31G*          1	
+c1-n1-cl   53.870     179.950	HF/6-31G*          1	
+c1-n1-f    55.860     179.960	HF/6-31G*          1	
+c1-n1-hn   45.620     179.980	HF/6-31G*          1	
+c1-n1-i    46.230     179.950	HF/6-31G*          1	
+c1-n1-n1   66.890     180.000	HF/6-31G*          1	
+c1-n1-n2   65.700     171.560	HF/6-31G*          1	
+c1-n1-n3   60.690     175.590	HF/6-31G*          1	
+c1-n1-n4   59.680     179.690	HF/6-31G*          1	
+c1-n1-na   59.950     180.000	HF/6-31G*          1	
+c1-n1-nh   60.880     176.350	HF/6-31G*          1	
+c1-n1-o    62.620     179.950	HF/6-31G*          1	
+c1-n1-oh   62.880     174.310	HF/6-31G*          1	
+c1-n1-os   62.150     176.610	HF/6-31G*          1	
+c1-n1-p2   53.810     172.830	HF/6-31G*          1	
+c1-n1-p3   54.260     173.510	HF/6-31G*          1	
+c1-n1-p4   53.620     173.640	HF/6-31G*          1	
+c1-n1-p5   56.480     177.280	HF/6-31G*          1	
+c1-n1-s2   76.360     178.110	HF/6-31G*          1	
+c1-n1-s4   69.870     169.600	HF/6-31G*          1	
+c1-n1-s    67.470     179.990	HF/6-31G*          1	
+c1-n1-s6   78.230     175.920	HF/6-31G*          1	
+c1-n1-sh   70.520     174.250	HF/6-31G*          1	
+c1-n1-ss   70.160     176.060	HF/6-31G*          1	
+c2-n1-n1   61.580     180.000	HF/6-31G*          1	
+c2-n1-o    73.090     116.940	SOURCE3            2	0.0060
+c2-n1-s    81.900     118.000	SOURCE3            2	0.0121
+c3-n1-n1   56.300     180.000	HF/6-31G*          1	
+ca-n1-n1   58.540     180.000	HF/6-31G*          1	
+ce-n1-o    71.350     122.400	SOURCE3            1	same_as_cf-n1-o
+ce-n1-s    82.090     117.340	SOURCE3            1	same_as_cf-n1-s
+cf-n1-o    71.060     122.400	SOURCE3            1	0.0000
+cf-n1-s    81.960     117.340	SOURCE3            1	0.0000
+cl-n1-n1   55.230     179.940	HF/6-31G*          1	
+f -n1-n1   57.390     179.930	HF/6-31G*          1	
+hn-n1-n1   47.140     179.910	HF/6-31G*          1	
+i -n1-n1   47.260     179.940	HF/6-31G*          1	
+n1-n1-n1   68.970     179.970	HF/6-31G*          1	
+n1-n1-n2   67.650     171.570	HF/6-31G*          1	
+n1-n1-n3   62.490     175.090	HF/6-31G*          1	
+n1-n1-n4   61.310     179.910	HF/6-31G*          1	
+n1-n1-na   61.630     179.970	HF/6-31G*          1	
+n1-n1-nh   62.660     176.000	HF/6-31G*          1	
+n1-n1-o    64.430     179.940	HF/6-31G*          1	
+n1-n1-oh   64.780     173.770	HF/6-31G*          1	
+n1-n1-os   64.010     176.120	HF/6-31G*          1	
+n1-n1-p2   54.850     174.710	HF/6-31G*          1	
+n1-n1-p3   55.500     174.270	HF/6-31G*          1	
+n1-n1-s    69.160     180.000	SOURCE3            1	0.0000
+n1-n1-sh   72.150     175.070	HF/6-31G*          1	
+n1-n1-ss   72.040     175.610	HF/6-31G*          1	
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+p2-n1-s    80.340     119.930	SOURCE3            1	0.0000
+br-n2-br   63.890     106.600	SOURCE3            1	
+br-n2-c2   59.130     112.400	SOURCE3            1	0.0000
+br-n2-n2   61.080     110.420	SOURCE3            1	0.0000
+br-n2-o    60.100     114.470	SOURCE3            1	0.0000
+br-n2-p2   63.250     111.030	SOURCE3            1	0.0000
+br-n2-s    78.980     115.780	SOURCE3            1	0.0000
+c1-n2-c1   74.410     121.100	SOURCE3            1	
+c1-n2-c3   58.670     151.880	SOURCE3            4	15.8282
+c1-n2-cl   59.530     118.800	SOURCE2            1	0.0000
+c1-n2-hn   51.470     126.500	SOURCE2            3	7.6267
+c1-n2-n2   76.750     113.400	SOURCE3            1	
+c1-n2-o    79.200     113.590	SOURCE3            1	
+c1-n2-p2   66.970     119.570	SOURCE3            1	
+c1-n2-s    88.340     117.670	SOURCE3            1	
+c2-n2-c2   70.760     118.180	SOURCE3            1	
+c2-n2-c3   66.130     115.300	SOURCE3            8	4.2940
+c2-n2-ca   69.830     119.940	SOURCE3            1	
+c2-n2-cl   60.950     112.640	SOURCE3            1	0.0000
+c2-n2-f    68.300     108.140	SOURCE3            1	0.0000
+c2-n2-hn   52.630     110.330	SOURCE3            9	0.6498
+c2-n2-i    51.860     114.740	SOURCE3            2	0.0139
+c2-n2-n1   75.450     115.090	HF/6-31G*          1	
+c2-n2-n2   77.940     103.590	SOURCE3            2	0.0000
+c2-n2-n3   71.340     118.140	SOURCE3            1	
+c2-n2-n4   62.390     112.220	SOURCE3            3	0.0406
+c2-n2-n    70.160     117.980	SOURCE4           11	0.9019
+c2-n2-na   70.350     117.580	SOURCE3            8	1.6671
+c2-n2-nh   70.710     117.610	SOURCE3            6	3.2642
+c2-n2-no   64.220     111.540	SOURCE3            1	0.0000
+c2-n2-o    75.470     116.940	SOURCE3            1	
+c2-n2-oh   72.080     110.890	SOURCE4           22	1.2709
+c2-n2-os   71.830     110.510	SOURCE4           13	0.7888
+c2-n2-p2   67.180     116.000	SOURCE3            1	
+c2-n2-p3   61.270     119.300	SOURCE3            3	2.8489
+c2-n2-p4   62.640     118.770	SOURCE3            1	
+c2-n2-s4   86.210     112.290	SOURCE3            1	
+c2-n2-s6   87.140     116.240	SOURCE3            1	
+c2-n2-s    86.900     118.000	SOURCE3            1	
+c2-n2-sh   79.840     115.480	SOURCE3            1	0.0000
+c2-n2-ss   82.230     118.040	SOURCE3            4	2.2804
+c3-n2-c3   63.760     110.700	SOURCE3            1	
+c3-n2-ca   65.970     114.950	SOURCE4            5	0.9744
+c3-n2-ce   65.370     118.520	SOURCE4          113	1.6475
+c3-n2-cf   65.320     118.690	SOURCE4           10	1.2155
+c3-n2-hn   45.180     118.400	SOURCE3            1	
+c3-n2-n1   68.640     116.200	SOURCE4           12	0.5407
+c3-n2-n2   69.290     111.180	SOURCE3            7	0.4349
+c3-n2-nh   68.080     109.990	SOURCE3            1	0.0000
+c3-n2-o    70.290     112.400	SOURCE2            1	0.0000
+c3-n2-p2   64.870     114.210	SOURCE3            2	2.2772
+c3-n2-s6   83.890     113.840	SOURCE3            1	0.0000
+c3-n2-s    83.150     116.720	SOURCE3            1	0.0000
+ca-n2-ca   71.790     112.200	SOURCE3            1	
+ca-n2-hn   50.010     120.000	SOURCE3            1	
+ca-n2-n2   74.000     113.530	SOURCE3            1	
+ca-n2-o    75.260     116.000	SOURCE2            1	0.0000
+ca-n2-p2   66.400     118.110	SOURCE3            1	
+ca-n2-s    85.850     120.110	SOURCE3            1	
+c -n2-c2   66.220     120.970	SOURCE3            1	
+c -n2-c    62.710     123.800	SOURCE3            1	
+c -n2-ca   66.050     120.500	SOURCE3            1	
+cc-n2-cl   60.100     115.790	SOURCE3            1	same_as_cd-n2-cl
+cc-n2-hn   52.300     111.140	SOURCE4           12	0.8109
+cc-n2-na   72.990     108.920	SOURCE4            9	1.6245
+cc-n2-nh   70.350     118.470	SOURCE4            6	1.7995
+cd-n2-cl   60.110     115.790	SOURCE3            1	0.0000
+cd-n2-hn   52.630     110.090	SOURCE4            8	0.6980
+ce-n2-hn   52.730     111.120	SOURCE4           68	0.2440
+ce-n2-n    70.330     118.090	SOURCE4           92	1.1048
+ce-n2-nh   70.640     118.550	SOURCE4           52	1.1425
+ce-n2-o    77.370     112.160	SOURCE3            1	
+ce-n2-oh   71.450     113.480	SOURCE4           36	1.7049
+ce-n2-os   71.290     112.780	SOURCE4           33	0.8683
+ce-n2-s    87.710     116.280	SOURCE3            1	
+cf-n2-hn   53.860     106.500	SOURCE3            1	same_as_ce-n2-hn
+cf-n2-n    70.490     117.550	SOURCE4            9	0.7822
+cf-n2-nh   70.490     119.080	SOURCE3            2	same_as_ce-n2-nh
+cf-n2-o    77.370     112.160	SOURCE3            1	same_as_ce-n2-o
+cf-n2-oh   72.610     109.870	SOURCE3            1	same_as_ce-n2-oh
+cf-n2-os   70.950     113.870	SOURCE4            7	0.6449
+cf-n2-s    87.710     116.280	SOURCE3            1	same_as_ce-n2-s
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+cl-n2-n2   63.120     110.470	SOURCE3            1	0.0000
+cl-n2-o    62.610     114.030	SOURCE3            1	
+cl-n2-p2   62.850     112.980	SOURCE3            1	0.0000
+cl-n2-s    79.610     115.770	SOURCE3            1	0.0000
+cx-n2-n2   90.460      64.920	SOURCE3            2	0.0000
+f -n2-n2   68.290     114.600	SOURCE2            1	0.0000
+f -n2-o    71.170     110.100	SOURCE2            1	0.0000
+f -n2-p2   66.600     107.100	SOURCE3            1	0.0000
+f -n2-s    84.970     110.730	SOURCE3            1	0.0000
+hn-n2-hn   38.610     120.000	SOURCE3            1	
+hn-n2-n1   55.330     114.100	SOURCE2            1	0.0000
+hn-n2-n2   55.840     105.010	SOURCE3           19	1.5183
+hn-n2-ne   54.690     108.560	SOURCE3           29	5.5708
+hn-n2-nf   54.690     108.560	SOURCE3           29	same_as_hn-n2-ne
+hn-n2-o    57.610     107.370	SOURCE3            1	0.0000
+hn-n2-p2   46.310     112.090	SOURCE3           18	4.0663
+hn-n2-p4   43.060     111.330	SOURCE3            1	0.0000
+hn-n2-p5   44.500     122.340	SOURCE3            1	0.0000
+hn-n2-pe   48.420     111.410	SOURCE3           20	4.9895
+hn-n2-pf   48.420     111.410	SOURCE3           20	same_as_hn-n2-pe
+hn-n2-s2   61.190     115.800	SOURCE2            1	0.0000
+hn-n2-s4   58.650     111.210	SOURCE3            1	0.0000
+hn-n2-s    62.150     108.170	SOURCE3            1	0.0000
+hn-n2-s6   60.520     112.590	SOURCE3            2	0.0000
+i -n2-n2   53.710     111.790	SOURCE3            1	0.0000
+i -n2-o    52.330     116.820	SOURCE3            1	0.0000
+i -n2-p2   57.140     113.260	SOURCE3            1	0.0000
+i -n2-s    71.310     116.850	SOURCE3            1	0.0000
+n1-n2-n1   80.820     112.000	HF/6-31G*          1	
+n2-n2-n1   62.280     180.000	dac_for_azides     0	
+n2-n2-n2   78.200     109.490	SOURCE3            2	0.0000
+n2-n2-n3   76.590     108.880	SOURCE3            1	
+n2-n2-n4   65.780     106.450	SOURCE3            1	0.0000
+n2-n2-na   74.180     112.230	SOURCE3            1	
+n2-n2-nh   74.760     111.700	SOURCE3            5	0.3475
+n2-n2-no   67.680     105.970	SOURCE3            1	0.0000
+n2-n2-o    80.170     110.430	SOURCE3            1	
+n2-n2-oh   74.020     111.510	SOURCE3            1	0.0000
+n2-n2-os   74.690     108.380	SOURCE3            1	0.0000
+n2-n2-p2   71.160     109.150	SOURCE3            1	
+n2-n2-p3   64.580     113.050	SOURCE3            1	0.0000
+n2-n2-p4   64.290     118.770	SOURCE3            1	
+n2-n2-p5   70.950     110.460	SOURCE3            1	
+n2-n2-s4   90.620     107.300	SOURCE3            1	
+n2-n2-s6   91.570     111.250	SOURCE3            1	
+n2-n2-s    90.160     115.910	SOURCE3            1	
+n2-n2-sh   83.540     111.100	SOURCE3            1	0.0000
+n2-n2-ss   86.650     112.140	SOURCE3            1	0.0000
+n3-n2-n3   72.950     115.070	SOURCE3            1	
+n3-n2-o    76.860     114.000	SOURCE2            1	0.0000
+n3-n2-p2   68.490     115.340	SOURCE3            1	
+n3-n2-s    88.540     117.130	SOURCE3            1	
+n4-n2-n4   59.970     106.700	SOURCE3            1	
+n4-n2-o    64.860     112.200	SOURCE3            1	0.0000
+n4-n2-p2   62.840     113.070	SOURCE3            1	0.0000
+n4-n2-s    79.030     118.500	SOURCE3            1	0.0000
+na-n2-na   73.470     107.000	SOURCE3            1	
+na-n2-o    75.740     113.090	SOURCE3            1	0.0000
+na-n2-p2   66.830     119.160	SOURCE3            1	0.0000
+na-n2-s    87.260     118.260	SOURCE3            1	0.0000
+ne-n2-nh   74.080     113.250	SOURCE4           11	0.7711
+ne-n2-o    79.970     110.310	SOURCE3            1	
+ne-n2-s    89.910     116.220	SOURCE3            1	
+nf-n2-nh   74.690     111.380	SOURCE3            1	same_as_ne-n2-nh
+nf-n2-o    79.970     110.310	SOURCE3            1	same_as_ne-n2-o
+nf-n2-s    89.910     116.220	SOURCE3            1	same_as_ne-n2-s
+nh-n2-nh   69.670     121.200	SOURCE3            1	
+nh-n2-o    76.020     113.600	SOURCE4           13	1.0945
+nh-n2-p2   67.100     118.830	SOURCE3            2	0.1024
+nh-n2-s    88.040     116.900	SOURCE3            2	0.2276
+n -n2-n2   75.480     108.180	SOURCE4            8	0.3496
+n -n2-o    74.990     115.100	SOURCE4           31	0.2796
+no-n2-no   62.810     103.700	SOURCE3            1	
+no-n2-o    70.400     100.760	SOURCE3            1	0.0000
+no-n2-p2   64.250     111.950	SOURCE3            1	0.0000
+n -n2-p2   67.320     117.300	SOURCE3            1	0.0000
+n -n2-s    88.140     115.740	SOURCE3            1	0.0000
+oh-n2-oh   74.840     101.700	SOURCE3            1	
+oh-n2-p2   67.990     115.110	SOURCE3            1	0.0000
+oh-n2-s    87.990     116.080	SOURCE3            1	0.0000
+o -n2-o    81.020     115.370	SOURCE3            1	
+o -n2-oh   75.560     112.150	SOURCE2            2	1.4500
+o -n2-os   75.730     110.350	SOURCE3            2	0.0042
+o -n2-p2   70.040     116.080	SOURCE3            1	
+o -n2-p3   65.080     113.430	SOURCE3            1	0.0000
+o -n2-p4   67.340     110.610	SOURCE3            1	
+o -n2-p5   72.480     109.110	SOURCE3            1	
+o -n2-pe   67.310     134.560	SOURCE3            1	
+o -n2-pf   67.310     134.560	SOURCE3            1	same_as_o-n2-pe
+o -n2-s4   91.280     108.910	SOURCE3            1	
+o -n2-s6   93.100     111.340	SOURCE3            1	
+o -n2-s    91.240     117.180	SOURCE3            1	
+o -n2-sh   82.970     114.980	SOURCE3            1	0.0000
+os-n2-os   71.250     110.290	SOURCE3            1	
+os-n2-p2   69.290     110.200	SOURCE3            1	0.0000
+o -n2-ss   86.560     115.340	SOURCE3            1	0.0000
+os-n2-s    89.190     112.230	SOURCE3            1	0.0000
+p2-n2-p2   66.870     116.800	SOURCE3            1	
+p2-n2-p3   61.450     124.480	SOURCE3            1	0.0000
+p2-n2-p4   61.350     128.370	SOURCE3            1	
+p2-n2-p5   65.160     123.470	SOURCE3            1	
+p2-n2-s4   86.260     112.100	SOURCE3            1	
+p2-n2-s6   86.440     115.700	SOURCE3            1	
+p2-n2-s    85.910     117.840	SOURCE3            1	
+p2-n2-sh   80.450     118.450	SOURCE3            1	0.0000
+p2-n2-ss   82.010     120.430	SOURCE3            1	0.0000
+p3-n2-p3   59.930     120.400	SOURCE3            1	
+p3-n2-s    80.080     120.860	SOURCE3            1	0.0000
+p4-n2-s    77.830     131.840	SOURCE3            1	
+p5-n2-p5   66.060     120.600	SOURCE3            1	
+p5-n2-s    85.340     119.890	SOURCE3            1	
+pe-n2-s    88.590     115.730	SOURCE3            1	
+pf-n2-s    88.590     115.730	SOURCE3            1	same_as_pe-n2-s
+s4-n2-s4  105.720     119.180	SOURCE3            1	
+s4-n2-s6  107.600     119.180	SOURCE3            1	
+s6-n2-s6  109.720     119.180	SOURCE3            1	
+sh-n2-sh   96.030     123.930	SOURCE3            1	
+sh-n2-ss   98.240     123.930	SOURCE3            1	
+s -n2-s   109.670     120.880	SOURCE3            1	
+s -n2-s4  110.840     113.000	SOURCE3            1	
+s -n2-s6  109.880     119.610	SOURCE3            1	
+s -n2-sh  101.850     122.050	SOURCE3            1	0.0000
+s -n2-ss  106.640     118.190	SOURCE3            1	0.0000
+ss-n2-ss  100.790     123.930	SOURCE3            1	
+br-n3-br   66.540     107.150	SOURCE3            1	0.0000
+br-n3-c3   62.700     106.930	SOURCE3            2	0.0000
+c1-n3-c1   64.090     123.340	SOURCE3            1	
+c1-n3-f    68.220     104.700	SOURCE2            1	0.0000
+c1-n3-hn   47.740     118.310	SOURCE3            1	
+c1-n3-o    70.010     116.630	SOURCE3            1	
+c2-n3-c2   66.220     124.680	SOURCE3            1	
+c2-n3-hn   49.110     119.380	SOURCE3            1	
+c3-n3-c3   64.010     110.900	SOURCE3           40	2.3048
+c3-n3-cl   62.170     107.230	SOURCE3            3	0.3673
+c3-n3-cx   62.450     116.320	SOURCE4           24	0.5119
+c3-n3-cy   61.690     118.260	SOURCE4           14	0.8788
+c3-n3-f    66.810     103.130	SOURCE3            2	0.0000
+c3-n3-hn   47.130     109.920	SOURCE3          120	2.2590
+c3-n3-i    56.980     108.480	SOURCE3            2	0.0000
+c3-n3-n2   66.230     118.750	SOURCE2            2	2.6500
+c3-n3-n3   66.760     108.150	SOURCE3           15	1.3999
+c3-n3-n4   67.180     109.650	SOURCE3            3	0.1146
+c3-n3-n    66.670     111.750	SOURCE4           50	1.6777
+c3-n3-nh   66.370     111.890	SOURCE4           21	1.3006
+c3-n3-no   66.020     111.270	SOURCE3            1	0.0000
+c3-n3-o    68.680     113.310	SOURCE3            5	8.9081
+c3-n3-oh   69.070     106.140	SOURCE4           14	1.1040
+c3-n3-os   68.480     104.950	SOURCE4            9	0.9687
+c3-n3-p3   59.890     121.930	SOURCE3            3	5.6009
+c3-n3-p5   62.050     119.810	SOURCE4           58	1.8367
+c3-n3-s4   77.770     112.910	SOURCE3            3	0.8983
+c3-n3-s6   80.590     116.570	SOURCE4           73	1.8772
+c3-n3-s    77.780     110.020	SOURCE3            1	0.0000
+c3-n3-sh   78.550     112.700	SOURCE3            1	0.0000
+c3-n3-ss   77.950     116.010	SOURCE3            3	1.1944
+c3-n3-sy   79.010     115.270	SOURCE4          108	1.7647
+cl-n3-cl   61.850     108.280	SOURCE3            1	0.0000
+cl-n3-hn   42.590     104.390	SOURCE3            2	0.0000
+cl-n3-n3   63.750     107.650	SOURCE3            1	0.0000
+cx-n3-cx   86.390      60.710	SOURCE4           57	0.2359
+cx-n3-hn   47.150     109.570	SOURCE4           26	0.7439
+cx-n3-p5   62.150     119.320	SOURCE4           71	1.1948
+cx-n3-py   60.630     121.750	SOURCE4           10	1.0295
+cy-n3-cy   70.040      90.870	SOURCE4           10	0.5777
+cy-n3-hn   46.250     112.120	SOURCE4            9	1.9058
+f -n3-f    67.710     102.220	SOURCE2            4	0.7562
+f -n3-hn   50.780      99.800	SOURCE2            1	0.0000
+hn-n3-hn   41.300     107.130	SOURCE3           44	1.9687
+hn-n3-i    35.430     109.980	SOURCE3            2	0.0000
+hn-n3-n1   52.050     110.170	HF/6-31G*          1	
+hn-n3-n2   51.400     115.940	SOURCE3            1	
+hn-n3-n3   50.160     103.980	SOURCE3           18	1.8593
+hn-n3-n4   50.870     106.400	SOURCE3            5	0.5863
+hn-n3-n    51.020     106.570	SOURCE3            6	1.0767
+hn-n3-na   50.320     107.890	SOURCE3            1	
+hn-n3-nh   50.440     107.390	SOURCE3           11	1.6294
+hn-n3-no   50.250     104.780	SOURCE3            3	1.1126
+hn-n3-o    53.140     113.320	SOURCE3            3	4.3945
+hn-n3-oh   53.080     101.110	SOURCE3            4	0.9921
+hn-n3-os   51.670     100.920	SOURCE3            6	0.7295
+hn-n3-p2   42.850     120.260	SOURCE3            1	
+hn-n3-p3   41.820     116.890	SOURCE3            9	3.8816
+hn-n3-p4   43.440     113.050	SOURCE3            2	0.0000
+hn-n3-p5   44.280     113.680	SOURCE3            6	2.1781
+hn-n3-s4   53.750     108.930	SOURCE3            7	1.7819
+hn-n3-s    52.560     109.470	SOURCE3            1	
+hn-n3-s6   58.300     109.330	SOURCE4           86	0.9610
+hn-n3-sh   54.580     108.670	SOURCE3            3	2.5025
+hn-n3-ss   54.880     109.850	SOURCE3            5	2.3215
+hn-n3-sy   55.880     109.490	SOURCE4          278	0.7897
+i -n3-i    60.040     111.270	SOURCE3            1	0.0000
+n1-n3-n1   72.400     113.210	HF/6-31G*          1	
+n2-n3-n2   71.820     118.730	SOURCE3            1	
+n2-n3-o    74.130     114.910	SOURCE3            1	
+n3-n3-n3   69.570     105.710	SOURCE3            3	0.3561
+n4-n3-n4   69.040     113.480	SOURCE3            1	0.0000
+n4-n3-nh   70.910     107.140	SOURCE3            1	
+na-n3-na   69.210     112.000	SOURCE3            1	
+nh-n3-nh   70.750     107.150	SOURCE3            1	0.0000
+n -n3-n    70.250     110.550	SOURCE3            1	0.0000
+no-n3-no   67.040     115.260	SOURCE3            1	0.0000
+oh-n3-oh   72.790     107.180	SOURCE3            1	0.0000
+o -n3-o    71.890     126.140	SOURCE3            1	
+o -n3-p2   66.640     117.020	SOURCE3            1	
+o -n3-p4   65.880     116.650	SOURCE3            1	
+o -n3-s4   81.710     114.090	SOURCE3            1	
+o -n3-s6   87.090     113.800	SOURCE3            1	
+o -n3-s    78.520     119.810	SOURCE3            1	
+os-n3-os   70.790     106.520	SOURCE3            1	0.0000
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+c3-n4-p3   58.790     110.730	SOURCE3            3	2.1084
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+f -n4-hn   51.670     108.390	SOURCE3            4	0.0000
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+hn-n4-p3   39.300     109.890	SOURCE3           10	2.3870
+hn-n4-p4   37.650     111.330	SOURCE3            3	0.0000
+hn-n4-p5   40.530     110.000	SOURCE3           10	1.0282
+hn-n4-py   37.420     117.890	SOURCE3            8	0.0000
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+hn-n4-s6   48.900     108.940	SOURCE3           10	0.5715
+hn-n4-sh   52.260     108.560	SOURCE3            6	0.8535
+hn-n4-ss   52.080     109.170	SOURCE3           10	0.8455
+i -n4-i    58.990     118.490	SOURCE3            1	0.0000
+n1-n4-n1   72.690     110.670	HF/6-31G*          1	
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+nh-n4-nh   67.830     109.380	SOURCE3            1	0.0000
+n -n4-n    66.680     118.620	SOURCE3            1	0.0000
+oh-n4-oh   72.250     108.190	SOURCE3            1	0.0000
+o -n4-o    70.280     120.970	SOURCE3            1	0.0000
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+p3-n4-p3   56.000     121.380	SOURCE3            1	0.0000
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+br-na-pd   60.360     120.260	SOURCE3            3	same_as_br-na-pc
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+c1-na-ca   66.540     120.570	SOURCE3            1	
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+c1-na-nc   68.270     120.240	SOURCE3            4	1.6849
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+c1-na-pc   61.100     121.480	SOURCE3            3	2.1681
+c1-na-pd   61.100     121.480	SOURCE3            3	same_as_c1-na-pc
+c1-na-ss   78.330     118.300	SOURCE3            1	0.0000
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+c2-na-ca   64.550     125.330	SOURCE4            7	0.5648
+c2-na-cc   63.980     125.750	SOURCE3           10	1.5856
+c2-na-cd   63.980     125.750	SOURCE3           10	1.5856
+c2-na-cl   63.280     101.010	SOURCE3            2	1.5799
+c2-na-f    68.640     103.110	SOURCE3            1	0.0000
+c2-na-hn   47.620     119.280	SOURCE3           14	6.6027
+c2-na-i    58.980     106.740	SOURCE3            1	0.0000
+c2-na-n1   66.270     124.810	HF/6-31G*          1	
+c2-na-n2   65.800     125.000	SOURCE3            1	
+c2-na-n3   64.640     124.800	SOURCE3            1	
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+c2-na-n    65.630     124.700	SOURCE3            1	
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+c2-na-nd   67.600     119.950	SOURCE3            4	same_as_c2-na-nc
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+c2-na-no   64.340     124.200	SOURCE3            1	
+c2-na-o    68.210     125.900	SOURCE3            1	
+c2-na-oh   65.800     123.900	SOURCE3            1	
+c2-na-os   68.530     110.330	SOURCE3            4	3.2172
+c2-na-p2   60.200     122.140	SOURCE3            1	
+c2-na-p3   58.910     126.100	SOURCE3            1	
+c2-na-p4   64.460     125.000	SOURCE3            1	
+c2-na-p5   60.390     125.100	SOURCE3            1	
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+c2-na-pd   60.800     121.560	SOURCE3            3	same_as_c2-na-pc
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+c2-na-s6   76.240     124.400	SOURCE3            1	
+c2-na-s    74.540     125.800	SOURCE3            1	
+c2-na-sh   76.230     125.100	SOURCE3            1	
+c2-na-ss   78.900     115.530	SOURCE3            5	1.4036
+c3-na-c3   60.720     125.590	SOURCE3            1	0.0000
+c3-na-ca   63.150     124.360	SOURCE3            5	4.2557
+c3-na-cc   62.560     125.090	SOURCE3           18	1.2138
+c3-na-cd   62.560     125.090	SOURCE3           18	1.2138
+c3-na-cp   63.760     119.460	SOURCE4            7	0.4108
+c3-na-n2   65.480     120.050	SOURCE4            5	0.8795
+c3-na-n    67.370     112.680	SOURCE4           12	0.5122
+c3-na-nc   65.740     120.460	SOURCE3            8	2.1625
+c3-na-nd   65.740     120.460	SOURCE3            8	2.1625
+c3-na-os   68.910     104.390	SOURCE3            3	1.2017
+c3-na-p2   59.290     123.120	SOURCE3            1	
+c3-na-pc   59.960     122.110	SOURCE3            3	2.8504
+c3-na-pd   59.960     122.110	SOURCE3            3	same_as_c3-na-pc
+c3-na-sh   80.220     110.280	SOURCE3            1	
+c3-na-ss   79.610     110.870	SOURCE3            3	0.8260
+ca-na-ca   66.980     120.090	SOURCE4          321	1.7366
+ca-na-cc   68.460     113.150	SOURCE3           18	9.8644
+ca-na-cd   68.460     113.150	SOURCE3           18	9.8644
+ca-na-cl   57.170     124.790	SOURCE3            1	
+ca-na-cp   65.880     120.960	SOURCE4           20	1.2820
+ca-na-cx   63.070     124.090	SOURCE4           12	1.8167
+ca-na-f    65.510     116.400	SOURCE3            1	
+ca-na-hn   47.630     125.590	SOURCE4          437	1.1893
+ca-na-i    55.210     121.620	SOURCE3            1	
+ca-na-n2   68.210     119.850	SOURCE4            6	1.2043
+ca-na-n4   66.370     120.190	SOURCE3            1	
+ca-na-n    67.340     122.000	SOURCE3            1	
+ca-na-na   66.290     123.760	SOURCE3            1	
+ca-na-nb   68.180     122.160	SOURCE4            7	0.8543
+ca-na-nc   69.270     117.850	SOURCE3            6	3.6536
+ca-na-nd   69.270     117.850	SOURCE3            6	same_as_ca-na-nc
+ca-na-nh   66.140     124.330	SOURCE4            7	1.3855
+ca-na-o    71.140     119.990	SOURCE4           51	1.2671
+ca-na-oh   66.690     124.080	SOURCE3            1	
+ca-na-os   69.700     109.460	SOURCE3            1	0.0000
+ca-na-p2   59.660     125.850	SOURCE3            1	
+ca-na-p3   59.650     124.380	SOURCE3            1	
+ca-na-p4   65.120     124.970	SOURCE3            1	
+ca-na-p5   61.240     123.300	SOURCE3            1	
+ca-na-pc   61.050     122.130	SOURCE3            3	2.2393
+ca-na-pd   61.050     122.130	SOURCE3            3	same_as_ca-na-pc
+ca-na-py   57.370     140.880	SOURCE3            2	0.0000
+ca-na-s4   76.640     117.230	SOURCE3            1	
+ca-na-s6   77.900     120.690	SOURCE3            1	
+ca-na-s    75.010     125.640	SOURCE3            1	
+ca-na-sh   76.630     125.440	SOURCE3            1	
+ca-na-ss   74.880     129.910	SOURCE4            8	0.1449
+cc-na-cc   68.940     109.900	SOURCE3          109	1.5547
+cc-na-cd   63.880     128.010	SOURCE3            1	0.0000
+cc-na-ce   63.050     126.610	SOURCE4            8	0.5158
+cc-na-cl   57.100     124.610	SOURCE3            3	0.5208
+cc-na-f    64.600     118.030	SOURCE3            4	0.3081
+cc-na-hn   46.990     125.660	SOURCE4          549	1.5224
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+cc-na-n4   65.900     120.310	SOURCE3           10	3.4394
+cc-na-n    66.520     123.190	SOURCE3           13	0.3010
+cc-na-na   65.910     123.430	SOURCE3           23	0.2088
+cc-na-nc   70.180     113.020	SOURCE3           38	2.2867
+cc-na-nd   66.370     126.350	SOURCE4           94	1.1249
+cc-na-nh   66.230     122.250	SOURCE3           19	0.2010
+cc-na-no   65.400     121.780	SOURCE3            9	0.3521
+cc-na-o    69.010     125.210	SOURCE3           10	0.0124
+cc-na-oh   66.670     122.380	SOURCE3           10	0.1570
+cc-na-os   67.340     115.740	SOURCE3           41	5.4093
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+cc-na-p3   59.280     125.250	SOURCE3            8	0.1998
+cc-na-p4   64.080     127.730	SOURCE3            7	3.6077
+cc-na-p5   60.690     124.700	SOURCE3           13	1.4225
+cc-na-s4   75.240     121.030	SOURCE3           10	0.5589
+cc-na-s6   77.180     122.190	SOURCE3           10	0.9634
+cc-na-s    74.800     125.660	SOURCE3            8	0.1880
+cc-na-sh   76.830     123.960	SOURCE3           10	0.3424
+cc-na-ss   76.340     124.220	SOURCE4            8	0.1585
+cd-na-cd   68.940     109.900	SOURCE3          109	1.5547
+cd-na-cl   57.100     124.610	SOURCE3            3	same_as_cc-na-cl
+cd-na-f    64.600     118.030	SOURCE3            4	0.3081
+cd-na-hn   47.070     125.220	SOURCE4          312	1.1426
+cd-na-i    54.340     125.700	SOURCE3            6	0.7821
+cd-na-n2   66.830     122.960	SOURCE3           15	0.9350
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+cd-na-n    66.520     123.190	SOURCE3           13	0.3010
+cd-na-na   65.910     123.430	SOURCE3           23	0.2088
+cd-na-nc   66.510     125.820	SOURCE4           30	1.6776
+cd-na-nd   70.180     113.020	SOURCE3           38	2.2867
+cd-na-nh   66.230     122.250	SOURCE3           19	0.2010
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+cd-na-o    69.010     125.210	SOURCE3           10	0.0124
+cd-na-oh   66.670     122.380	SOURCE3           10	0.1570
+cd-na-os   65.210     123.420	SOURCE4            7	2.3824
+cd-na-p2   59.490     125.860	SOURCE3           14	2.2993
+cd-na-p3   59.280     125.250	SOURCE3            8	0.1998
+cd-na-p4   64.080     127.730	SOURCE3            7	same_as_cc-na-p4
+cd-na-p5   60.690     124.700	SOURCE3           13	1.4225
+cd-na-s4   75.240     121.030	SOURCE3           10	0.5589
+cd-na-s6   77.180     122.190	SOURCE3           10	0.9634
+cd-na-s    74.800     125.660	SOURCE3            8	0.1880
+cd-na-sh   76.830     123.960	SOURCE3           10	0.3424
+cd-na-ss   77.930     119.180	SOURCE3           36	5.0538
+cl-na-cl   56.330     122.800	SOURCE3            1	
+cl-na-nc   59.890     119.360	SOURCE3            4	1.7128
+cl-na-nd   59.890     119.360	SOURCE3            4	same_as_cl-na-nc
+cl-na-os   63.040     106.580	SOURCE3            1	0.0000
+cl-na-p2   58.340     121.290	SOURCE3            1	
+cl-na-pc   58.780     120.510	SOURCE3            3	2.1985
+cl-na-pd   58.780     120.510	SOURCE3            3	same_as_cl-na-pc
+cl-na-ss   77.180     111.910	SOURCE3            1	0.0000
+f -na-f    62.220     120.200	SOURCE3            1	
+f -na-nc   66.640     118.050	SOURCE3            4	1.7931
+f -na-nd   66.640     118.050	SOURCE3            4	same_as_f-na-nc
+f -na-os   69.150     103.860	SOURCE3            1	0.0000
+f -na-p2   59.680     119.950	SOURCE3            1	
+f -na-pc   60.340     119.100	SOURCE3            3	2.3967
+f -na-pd   60.340     119.100	SOURCE3            3	same_as_f-na-pc
+f -na-ss   80.160     108.010	SOURCE3            1	0.0000
+hn-na-hn   39.830     116.800	SOURCE3            1	
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+hn-na-nc   50.000     119.610	SOURCE3           16	1.8079
+hn-na-nd   50.000     119.610	SOURCE3           16	1.8079
+hn-na-os   51.440     101.410	SOURCE3            7	3.0814
+hn-na-p2   40.320     122.520	SOURCE3            1	
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+hn-na-pd   40.940     121.480	SOURCE3            3	same_as_hn-na-pc
+hn-na-ss   53.460     113.950	SOURCE3            1	0.0000
+i -na-i    58.320     124.200	SOURCE3            1	
+i -na-nc   56.940     120.030	SOURCE3            4	2.0032
+i -na-nd   56.940     120.030	SOURCE3            4	same_as_i-na-nc
+i -na-os   59.850     109.910	SOURCE3            1	0.0000
+i -na-p2   57.960     122.280	SOURCE3            1	
+i -na-pc   58.320     121.400	SOURCE3            3	2.4763
+i -na-pd   58.320     121.400	SOURCE3            3	same_as_i-na-pc
+i -na-ss   74.730     118.400	SOURCE3            1	0.0000
+n2-na-n2   70.350     116.710	SOURCE3            1	
+n2-na-nc   69.850     119.960	SOURCE3            4	4.5041
+n2-na-nd   69.850     119.960	SOURCE3            4	same_as_n2-na-nc
+n2-na-os   70.330     111.530	SOURCE3            1	0.0000
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+n2-na-pd   62.110     123.180	SOURCE3            3	same_as_n2-na-pc
+n2-na-ss   78.110     124.640	SOURCE3            1	0.0000
+n3-na-n3   65.770     124.000	SOURCE3            1	
+n4-na-n4   68.570     111.700	SOURCE3            1	
+n4-na-nc   69.090     116.440	SOURCE3            4	3.6604
+n4-na-nd   69.090     116.440	SOURCE3            4	same_as_n4-na-nc
+n4-na-os   71.610     102.970	SOURCE3            1	0.0000
+n4-na-p2   60.870     123.560	SOURCE3            1	
+n4-na-pc   61.710     121.980	SOURCE3            3	4.4884
+n4-na-pd   61.710     121.980	SOURCE3            3	same_as_n4-na-pc
+na-na-na   66.770     123.600	SOURCE3            1	
+na-na-nc   69.080     119.640	SOURCE3            4	1.6920
+na-na-nd   69.080     119.640	SOURCE3            4	same_as_na-na-nc
+na-na-os   70.250     109.470	SOURCE3            1	0.0000
+na-na-p2   61.690     121.720	SOURCE3            1	
+na-na-pc   62.360     120.910	SOURCE3            3	2.3033
+na-na-pd   62.360     120.910	SOURCE3            3	same_as_na-na-pc
+na-na-ss   80.370     116.500	SOURCE3            1	0.0000
+nc-na-nc   71.200     117.080	SOURCE3           31	1.8121
+nc-na-nd   69.530     122.770	SOURCE4            5	0.1352
+nc-na-nh   68.820     120.550	SOURCE3            8	1.1436
+nc-na-no   68.190     119.150	SOURCE3            4	1.6049
+nc-na-o    72.040     122.790	SOURCE3            6	1.3154
+nc-na-oh   69.710     119.220	SOURCE3            4	1.7201
+nc-na-os   68.300     119.650	SOURCE3            4	1.5019
+nc-na-p2   62.600     119.990	SOURCE3            4	3.6009
+nc-na-p3   62.200     120.070	SOURCE3            4	3.7188
+nc-na-p4   68.140     119.770	SOURCE3            3	0.3747
+nc-na-p5   63.880     118.950	SOURCE3            4	3.1194
+nc-na-pc   63.450     118.660	SOURCE3           27	1.5082
+nc-na-s4   77.870     119.200	SOURCE3            4	2.3841
+nc-na-s6   80.300     119.240	SOURCE3            4	2.2262
+nc-na-s    77.910     122.260	SOURCE3            4	0.9173
+nc-na-sh   80.100     120.500	SOURCE3            4	1.5016
+nc-na-ss   79.650     120.500	SOURCE3            4	1.5615
+nd-na-nd   71.200     117.080	SOURCE3           31	1.8121
+nd-na-nh   68.820     120.550	SOURCE3            8	same_as_nc-na-nh
+nd-na-no   68.190     119.150	SOURCE3            4	same_as_nc-na-no
+nd-na-o    72.040     122.790	SOURCE3            6	same_as_nc-na-o
+nd-na-oh   69.710     119.220	SOURCE3            4	same_as_nc-na-oh
+nd-na-os   68.300     119.650	SOURCE3            4	same_as_nc-na-os
+nd-na-p2   62.600     119.990	SOURCE3            4	same_as_nc-na-p2
+nd-na-p3   62.200     120.070	SOURCE3            4	same_as_nc-na-p3
+nd-na-p4   68.140     119.770	SOURCE3            3	same_as_nc-na-p4
+nd-na-p5   63.880     118.950	SOURCE3            4	same_as_nc-na-p5
+nd-na-pd   63.450     118.660	SOURCE3           27	same_as_nc-na-pc
+nd-na-s4   77.870     119.200	SOURCE3            4	same_as_nc-na-s4
+nd-na-s6   80.300     119.240	SOURCE3            4	same_as_nc-na-s6
+nd-na-s    77.910     122.260	SOURCE3            4	same_as_nc-na-s
+nd-na-sh   80.100     120.500	SOURCE3            4	same_as_nc-na-sh
+nd-na-ss   79.650     120.500	SOURCE3            4	same_as_nc-na-ss
+nh-na-nh   66.770     123.600	SOURCE3            1	
+nh-na-os   69.650     111.370	SOURCE3            1	0.0000
+nh-na-p2   61.900     120.860	SOURCE3            1	
+nh-na-pc   62.500     120.380	SOURCE3            6	1.3513
+nh-na-pd   62.500     120.380	SOURCE3            6	same_as_nh-na-pc
+nh-na-ss   81.840     112.350	SOURCE3            2	5.2951
+n -na-n    67.780     123.800	SOURCE3            1	
+n -na-nc   69.610     119.850	SOURCE3            4	1.6156
+n -na-nd   69.610     119.850	SOURCE3            4	same_as_n-na-nc
+no-na-no   65.220     122.800	SOURCE3            1	
+no-na-os   70.300     106.550	SOURCE3            1	0.0000
+no-na-pc   62.140     120.110	SOURCE3            3	2.0821
+no-na-pd   62.140     120.110	SOURCE3            3	same_as_no-na-pc
+n -na-os   72.340     104.710	SOURCE3            1	0.0000
+no-na-ss   80.360     114.950	SOURCE3            1	0.0000
+n -na-p2   61.990     121.350	SOURCE3            1	
+n -na-pc   62.650     120.640	SOURCE3            3	2.0168
+n -na-pd   62.650     120.640	SOURCE3            3	same_as_n-na-pc
+n -na-ss   80.800     116.100	SOURCE3            1	0.0000
+oh-na-oh   68.130     122.200	SOURCE3            1	
+oh-na-p2   62.330     120.760	SOURCE3            1	
+oh-na-pc   63.000     119.990	SOURCE3            3	2.1734
+oh-na-pd   63.000     119.990	SOURCE3            3	same_as_oh-na-pc
+oh-na-ss   82.110     113.040	SOURCE3            1	0.0000
+o -na-o    74.030     126.200	SOURCE3            1	
+o -na-os   70.760     118.390	SOURCE3            1	0.0000
+o -na-p2   62.830     122.800	SOURCE3            1	
+o -na-pc   63.490     122.340	SOURCE3            3	1.2908
+o -na-pd   63.490     122.340	SOURCE3            3	same_as_o-na-pc
+os-na-os   71.290     104.450	SOURCE3            2	0.0983
+os-na-p2   62.590     117.860	SOURCE3            1	0.0000
+os-na-p3   66.040     104.700	SOURCE3            1	0.0000
+os-na-p5   65.290     111.410	SOURCE3            1	0.0000
+os-na-pc   62.490     119.910	SOURCE3            3	1.9002
+os-na-pd   62.490     119.910	SOURCE3            3	same_as_os-na-pc
+os-na-s4   82.020     105.880	SOURCE3            2	0.0000
+os-na-s6   82.010     112.000	SOURCE3            2	0.0000
+os-na-ss   82.680     109.640	SOURCE3            3	4.1395
+p2-na-p2   60.320     120.910	SOURCE3            1	
+p2-na-p3   59.150     124.800	SOURCE3            1	
+p2-na-p5   60.140     123.990	SOURCE3            1	
+p2-na-pc   60.660     120.720	SOURCE3            3	0.2407
+p2-na-pd   60.660     120.720	SOURCE3            3	same_as_p2-na-pc
+p2-na-s4   74.880     122.470	SOURCE3            1	
+p2-na-s6   76.310     122.500	SOURCE3            1	
+p2-na-s    75.690     121.850	SOURCE3            1	
+p2-na-sh   76.680     121.750	SOURCE3            1	
+p2-na-ss   76.380     121.880	SOURCE3            1	
+p3-na-p3   58.510     126.600	SOURCE3            1	
+p3-na-pc   59.780     123.320	SOURCE3            3	4.1781
+p3-na-pd   59.780     123.320	SOURCE3            3	same_as_p3-na-pc
+p5-na-p5   60.590     124.600	SOURCE3            1	
+p5-na-pc   60.760     122.690	SOURCE3            3	3.6738
+p5-na-pd   60.760     122.690	SOURCE3            3	same_as_p5-na-pc
+p5-na-ss   78.220     118.520	SOURCE3            1	0.0000
+pc-na-pc   60.940     120.780	SOURCE3           27	1.6457
+pc-na-s4   75.520     121.510	SOURCE3            3	2.7242
+pc-na-s6   76.990     121.550	SOURCE3            3	2.7065
+pc-na-s    76.170     121.470	SOURCE3            3	1.0668
+pc-na-sh   77.280     121.080	SOURCE3            3	1.8942
+pc-na-ss   76.970     121.200	SOURCE3            3	1.9295
+pd-na-pd   60.940     120.780	SOURCE3           27	same_as_pc-na-pc
+pd-na-s4   75.520     121.510	SOURCE3            3	same_as_pc-na-s4
+pd-na-s6   76.990     121.550	SOURCE3            3	same_as_pc-na-s6
+pd-na-s    76.170     121.470	SOURCE3            3	same_as_pc-na-s
+pd-na-sh   77.280     121.080	SOURCE3            3	same_as_pc-na-sh
+pd-na-ss   76.970     121.200	SOURCE3            3	same_as_pc-na-ss
+py-na-py   76.600      78.250	SOURCE3            1	0.0000
+s4-na-s4   92.990     124.200	SOURCE3            1	
+s4-na-s6   99.310     112.860	SOURCE3            1	
+s4-na-ss   99.570     111.920	SOURCE3            1	0.0000
+s6-na-s6   96.930     123.200	SOURCE3            1	
+s6-na-ss   98.410     119.100	SOURCE3            1	0.0000
+sh-na-sh   96.720     124.600	SOURCE3            1	
+sh-na-ss   98.710     118.790	SOURCE3            1	0.0000
+s -na-s    93.790     126.000	SOURCE3            1	
+s -na-ss  100.150     112.490	SOURCE3            1	0.0000
+ss-na-ss  100.760     113.240	SOURCE3            2	6.6084
+sy-na-sy   96.930     123.200	SOURCE3            1	
+ca-nb-ca   68.590     115.860	SOURCE3           46	1.1645
+ca-nb-cp   68.010     118.040	SOURCE4           58	0.7819
+ca-nb-cq   68.010     118.040	SOURCE4           58	same as ca-nb-cp
+ca-nb-nb   69.370     118.890	SOURCE3           10	0.6031
+cp-nb-nb   68.790     121.110	SOURCE4           12	0.4315
+nb-nb-nb   70.440     121.040	SOURCE3            1	0.0000
+br-n -br   66.590     116.200	SOURCE3            1	0.0000
+br-n -c    61.850     120.770	SOURCE3            5	2.6390
+br-n -ca   62.070     118.190	SOURCE3            1	
+br-n -cc   62.340     118.190	SOURCE3            1	same_as_br-n-cd
+br-n -cd   62.340     118.190	SOURCE3            1	0.0000
+c1-n -c1   73.520     102.690	SOURCE3            1	
+c1-n -ca   65.900     118.880	SOURCE3            1	
+c1-n -cc   67.020     118.880	SOURCE3            1	same_as_c1-n-cd
+c1-n -cd   67.020     118.880	SOURCE3            1	0.0000
+c2-n -c2   65.180     116.750	SOURCE3            1	0.0000
+c2-n -c3   63.060     119.980	SOURCE4           23	2.3373
+c2-n -ca   64.880     116.540	SOURCE3            1	
+c2-n -cc   65.850     116.540	SOURCE3            1	same_as_c2-n-cd
+c2-n -cd   65.850     116.540	SOURCE3            1	0.0000
+c2-n -hn   47.330     118.360	SOURCE4           40	1.8005
+c3-n -c3   63.130     115.560	SOURCE4          392	2.0191
+c3-n -ca   62.760     119.960	SOURCE4          165	2.0808
+c3-n -cc   63.380     120.810	SOURCE4          172	1.6565
+c3-n -cd   63.240     121.340	SOURCE4           95	1.0297
+c3-n -cy   62.510     117.110	SOURCE4           49	1.0344
+c3-n -hn   46.040     116.780	SOURCE3           39	2.1985
+c3-n -n2   64.890     121.680	SOURCE4           52	1.3175
+c3-n -n    66.400     114.820	SOURCE4            9	0.7008
+c3-n -nc   66.990     115.190	SOURCE4           41	0.8150
+c3-n -nd   66.870     115.310	SOURCE4            7	0.9993
+c3-n -oh   66.880     113.050	SOURCE4           31	0.8144
+c3-n -os   66.990     112.650	SOURCE4           16	1.5399
+c3-n -sy   76.610     121.270	SOURCE4            5	1.1298
+ca-n -ca   64.310     117.390	SOURCE4           39	1.6465
+ca-n -cc   64.270     121.000	SOURCE4           16	1.8986
+ca-n -cd   68.060     107.900	SOURCE4           18	0.3512
+ca-n -cl   61.550     117.720	SOURCE3            1	
+ca-n -f    64.620     114.920	SOURCE3            1	
+ca-n -hn   47.360     115.940	SOURCE4          537	1.8890
+ca-n -i    56.580     119.300	SOURCE3            1	
+ca-n -n2   65.720     122.170	SOURCE4            5	0.2545
+ca-n -n4   64.150     122.980	SOURCE3            1	
+ca-n -n    66.300     118.540	SOURCE4           21	0.3399
+ca-n -na   66.330     119.310	SOURCE4           16	0.3168
+ca-n -nc   68.180     114.630	SOURCE4            5	0.3030
+ca-n -nd   68.570     113.030	SOURCE3            1	same_as_ca-n-nc
+ca-n -nh   66.600     116.450	SOURCE3            1	
+ca-n -p2   62.890     112.320	SOURCE3            1	
+ca-n -p3   58.640     125.110	SOURCE3            1	
+ca-n -s4   75.900     118.400	SOURCE3            1	
+ca-n -s6   78.480     117.320	SOURCE3            1	
+ca-n -ss   78.660     116.600	SOURCE3            1	
+c -n -c1   68.470     117.040	SOURCE3            1	0.0000
+c -n -c2   65.090     122.150	SOURCE3            9	5.1016
+c -n -c3   63.920     121.350	SOURCE3           54	2.3808
+c3-nc-cd   67.600     109.510	SOURCE3            9	5.4142
+c -n -c    65.330     127.140	SOURCE4          514	2.0111
+c -n -ca   64.290     123.710	SOURCE3           10	3.8159
+ca-nc-ca   70.730     109.950	SOURCE3            1	
+ca-nc-cd   72.670     104.240	SOURCE4          187	1.2216
+ca-nc-n    73.700     104.690	SOURCE3            1	
+ca-nc-na   74.610     102.630	SOURCE4           13	0.2570
+ca-nc-os   73.070     104.500	SOURCE4            9	0.1740
+ca-nc-ss   85.860     116.290	SOURCE3            1	
+c -n -cc   65.240     124.190	SOURCE3           57	2.2262
+c -nc-ca   66.430     120.660	SOURCE3            1	
+cc-n -cc   68.800     108.920	SOURCE3           11	0.3167
+cc-nc-cc   68.600     110.190	SOURCE3            1	0.0000
+cc-nc-cd   70.480     107.470	SOURCE3           26	5.4053
+c -nc-cd   66.550     120.320	SOURCE4           76	0.9196
+cc-n -cl   62.010     117.720	SOURCE3            1	same_as_cd-n-cl
+cc-nc-na   73.380     102.970	SOURCE3            1	0.0000
+cc-nc-nd   72.540     107.940	SOURCE3            6	1.4052
+c -n -cd   65.240     124.190	SOURCE3           57	2.2262
+cd-nc-cd   68.020     119.060	SOURCE4            7	0.1559
+cd-nc-n    69.430     118.060	SOURCE4           60	1.8266
+cd-nc-na   74.240     103.730	SOURCE3          122	2.3292
+cd-nc-nc   72.470     106.430	SOURCE4            9	0.7064
+cd-nc-os   73.170     104.300	SOURCE4           58	1.0231
+cd-nc-ss   88.980     108.340	SOURCE4           33	1.3882
+c -n -ce   62.210     131.830	SOURCE4          146	1.3048
+cc-n -f    65.610     114.920	SOURCE3            1	same_as_cd-n-f
+cc-n -hn   48.080     118.710	SOURCE4          170	2.2963
+cc-n -i    56.610     119.300	SOURCE3            1	same_as_cd-n-i
+c -n -cl   62.720     116.350	SOURCE4           11	0.6829
+cc-n -n2   70.090     110.870	SOURCE3            1	same_as_cd-n-n2
+cc-n -n    66.530     121.370	SOURCE3            1	same_as_cd-n-n
+cc-n -na   67.870     117.570	SOURCE3            1	same_as_cd-n-na
+cc-n -nc   70.120     111.950	SOURCE4           13	0.6972
+cc-n -nh   67.300     117.520	SOURCE3            1	same_as_cd-n-nh
+cc-n -no   66.400     115.920	SOURCE3            1	same_as_cd-n-no
+cc-n -o    70.070     120.540	SOURCE3            1	same_as_cd-n-o
+cc-n -oh   67.320     118.150	SOURCE3            1	same_as_cd-n-oh
+cc-n -os   68.060     115.560	SOURCE3            1	same_as_cd-n-os
+cc-n -p2   63.340     112.320	SOURCE3            1	same_as_cd-n-p2
+cc-n -p3   59.020     125.110	SOURCE3            1	same_as_cd-n-p3
+cc-n -p5   61.710     121.000	SOURCE3            1	same_as_cd-n-p5
+cc-n -s4   76.360     118.400	SOURCE3            1	same_as_cd-n-s4
+cc-n -s6   79.070     117.320	SOURCE3            1	same_as_cd-n-s6
+cc-n -s    76.920     118.290	SOURCE3            1	same_as_cd-n-s
+cc-n -sh   78.020     119.130	SOURCE3            1	same_as_cd-n-sh
+cc-n -ss   79.250     116.600	SOURCE3            2	same_as_cd-n-ss
+c -n -cx   64.220     122.070	SOURCE4           11	1.9478
+c -n -cy   72.260      94.230	SOURCE4          270	1.3777
+cd-n -cd   68.800     108.920	SOURCE3           11	same_as_cc-n-cc
+cd-n -cl   62.010     117.720	SOURCE3            1	0.0000
+cd-n -f    65.610     114.920	SOURCE3            1	0.0000
+cd-n -hn   47.860     119.820	SOURCE4          106	1.1020
+cd-n -i    56.610     119.300	SOURCE3            1	0.0000
+cd-n -n2   70.090     110.870	SOURCE3            1	0.0000
+cd-n -n    66.530     121.370	SOURCE3            1	0.0000
+cd-n -na   67.870     117.570	SOURCE3            1	0.0000
+cd-n -nd   69.680     113.030	SOURCE3            1	same_as_cc-n-nc
+cd-n -nh   67.300     117.520	SOURCE3            1	0.0000
+cd-n -no   66.400     115.920	SOURCE3            1	0.0000
+cd-n -o    70.070     120.540	SOURCE3            1	0.0000
+cd-n -oh   67.320     118.150	SOURCE3            1	0.0000
+cd-n -os   68.060     115.560	SOURCE3            1	0.0000
+cd-n -p2   63.340     112.320	SOURCE3            1	0.0000
+cd-n -p3   59.020     125.110	SOURCE3            1	0.0000
+cd-n -p5   61.710     121.000	SOURCE3            1	0.0000
+cd-n -s4   76.360     118.400	SOURCE3            1	0.0000
+cd-n -s6   79.070     117.320	SOURCE3            1	0.0000
+cd-n -s    76.920     118.290	SOURCE3            1	0.0000
+cd-n -sh   78.020     119.130	SOURCE3            1	0.0000
+cd-n -ss   79.250     116.600	SOURCE3            2	1.8318
+ce-n -cy   64.680     111.970	SOURCE4          142	2.1245
+c -n -f    68.300     108.630	SOURCE3            3	4.6785
+cf-n -cy   64.910     110.790	SOURCE4           10	1.1677
+c -n -hn   49.210     118.460	SOURCE3          157	2.4094
+c -n -i    56.340     120.380	SOURCE3            5	2.1600
+cl-n -cl   63.240     111.690	SOURCE3            1	0.0000
+c -n -n2   68.060     120.590	SOURCE3            9	3.2410
+c -n -n3   67.130     120.430	SOURCE3            5	0.9481
+c -n -n4   68.850     112.320	SOURCE3            5	1.2622
+c -n -n    68.180     118.420	SOURCE3           10	2.8922
+c -n -na   68.250     119.200	SOURCE3           11	2.3032
+na-nc-nd   75.970     105.470	SOURCE3            6	0.6349
+c -n -nc   67.170     125.230	SOURCE4           72	2.1204
+nc-nc-nd   73.150     111.150	SOURCE3            3	same_as_nc-nd-nd
+c -n -nd   67.140     124.930	SOURCE4           12	2.2148
+nd-nc-os   74.420     107.220	SOURCE3            3	0.4707
+c -n -nh   68.020     117.810	SOURCE4           21	1.5935
+c -n -no   66.470     118.160	SOURCE3            4	5.4870
+c -n -o    71.640     118.900	SOURCE3            9	5.4085
+c -n -oh   69.530     113.390	SOURCE3            6	1.3345
+c -n -os   69.600     113.140	SOURCE3            7	3.0839
+c -n -p2   60.460     124.560	SOURCE3            8	3.6907
+c -n -p3   59.910     122.540	SOURCE3            9	4.4802
+c -n -p4   60.710     123.440	SOURCE3            1	0.0000
+c -n -p5   60.230     128.500	SOURCE4            6	0.5353
+c -n -pc   60.840     122.230	SOURCE3            3	2.8787
+c -n -pd   60.840     122.230	SOURCE3            3	same_as_c-n-pc
+c -n -s4   76.060     120.410	SOURCE3            4	3.1760
+c -n -s6   77.030     125.010	SOURCE4           13	1.6314
+c -n -s    74.720     126.550	SOURCE3            3	4.3365
+c -n -sh   78.300     119.540	SOURCE3            4	1.7681
+c -n -ss   78.430     120.370	SOURCE3            7	1.4450
+c -n -sy   77.090     124.810	SOURCE4           51	1.0517
+cx-n -hn   46.260     118.580	SOURCE4            5	0.3288
+cx-n -os   97.400      54.040	SOURCE3            1	0.0000
+cy-n -hn   45.340     119.000	SOURCE4           65	1.3840
+c3-nd-cc   67.600     109.510	SOURCE3            9	same_as_c3-nc-cd
+ca-nd-ca   70.730     109.950	SOURCE3            1	same_as_ca-nc-ca
+ca-nd-cc   72.240     105.470	SOURCE4          250	2.4919
+ca-nd-n    73.580     104.690	SOURCE3            1	same_as_ca-nc-n
+ca-nd-na   74.060     104.160	SOURCE3            1	same_as_ca-nc-na
+ca-nd-nc   73.550     108.410	SOURCE4            9	0.1575
+ca-nd-os   73.130     104.340	SOURCE3            1	same_as_ca-nc-os
+ca-nd-ss   85.860     116.290	SOURCE3            1	same_as_ca-nc-ss
+c -nd-ca   65.700     120.660	SOURCE3            1	same_as_c-nc-ca
+c -nd-cc   65.710     120.680	SOURCE4           62	1.4340
+cc-nd-cc   68.900     116.040	SOURCE4           10	0.2861
+cc-nd-cd   71.090     105.630	SOURCE4         1214	2.1301
+cc-nd-n    73.800     104.150	SOURCE3            4	same_as_cd-nc-n
+cc-nd-na   74.240     103.730	SOURCE3          122	2.3292
+cc-nd-nd   71.970     107.920	SOURCE4          346	1.6831
+cc-nd-os   72.920     105.010	SOURCE4           58	0.4186
+cc-nd-ss   89.270     107.640	SOURCE4           12	0.4724
+cd-nd-cd   70.890     103.170	SOURCE4            5	0.0317
+cd-nd-na   73.380     102.970	SOURCE3            1	same_as_cc-nc-na
+cd-nd-nc   72.540     107.940	SOURCE3            6	1.4052
+na-nd-nc   75.970     105.470	SOURCE3            6	0.6349
+nc-nd-nd   73.100     111.300	SOURCE4           58	0.2082
+nc-nd-os   74.420     107.220	SOURCE3            3	same_as_nd-nc-os
+c1-ne-ca   60.080     152.480	SOURCE4            8	1.5840
+c1-ne-cg   66.000     140.000	SOURCE2            1	0.0000
+c2-ne-ca   66.060     120.920	SOURCE4           53	1.9651
+c2-ne-ce   67.330     118.170	SOURCE3            3	1.2374
+c2-ne-cg   68.360     123.580	SOURCE4           12	0.8560
+c2-ne-n2   74.560     113.310	SOURCE3            1	
+c2-ne-ne   69.170     110.860	SOURCE3            7	4.5874
+c2-ne-p2   63.870     134.030	SOURCE3            1	
+c2-ne-pe   62.610     120.520	SOURCE3            8	8.1381
+c2-ne-px   63.660     117.750	SOURCE3            5	0.8581
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+ce-ne-s    84.980     116.280	SOURCE3            1	0.0000
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+cg-ne-s    86.420     117.700	SOURCE3            1	0.0000
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+n2-ne-ne   70.940     110.720	SOURCE3            9	6.1488
+n2-ne-o    78.090     114.100	SOURCE3            1	0.0000
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+n2-ne-pe   66.510     112.150	SOURCE3            7	6.5273
+n2-ne-px   65.740     115.970	SOURCE3            3	1.9854
+n2-ne-py   69.010     114.600	SOURCE3            3	2.9261
+n2-ne-s    90.200     115.900	SOURCE3            1	0.0000
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+n2-ne-sy   82.850     111.210	SOURCE3            1	0.0000
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+o -ne-o    76.910     124.090	SOURCE3            2	8.7534
+o -ne-pe   61.880     132.320	SOURCE3           11	23.9559
+o -ne-px   68.040     110.620	SOURCE3            1	0.0000
+o -ne-py   71.120     110.790	SOURCE3            4	1.6818
+o -ne-s    91.120     117.190	SOURCE3            2	0.0225
+o -ne-sx   80.740     108.920	SOURCE3            1	0.0000
+o -ne-sy   83.600     111.340	SOURCE3            1	0.0000
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+p2-ne-px   62.490     128.350	SOURCE3            1	0.0000
+p2-ne-py   65.650     123.470	SOURCE3            1	0.0000
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+px-ne-s    78.540     131.840	SOURCE3            1	0.0000
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+s -ne-s   109.960     120.870	SOURCE3            1	0.0000
+s -ne-sx  101.960     112.960	SOURCE3            1	0.0000
+s -ne-sy  102.420     119.630	SOURCE3            1	0.0000
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+c1-nf-ch   66.000     140.000	SOURCE2            1	same_as_c1-ne-cg
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+c2-nf-nf   69.170     110.860	SOURCE3            7	same_as_c2-ne-ne
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+c2-nf-pf   62.610     120.520	SOURCE3            8	same_as_c2-ne-pe
+c2-nf-px   63.660     117.750	SOURCE3            5	same_as_c2-ne-px
+c2-nf-py   66.630     117.040	SOURCE3            3	same_as_c2-ne-py
+c2-nf-sx   77.140     111.980	SOURCE3            3	same_as_c2-ne-sx
+c2-nf-sy   79.580     114.810	SOURCE3            3	same_as_c2-ne-sy
+ca-nf-ce   65.450     122.300	SOURCE4            6	1.8938
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+ca-nf-ne   69.660     115.190	SOURCE4           22	0.6536
+ca-nf-o    71.100     113.960	SOURCE3            3	same_as_ca-ne-o
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+n2-nf-px   65.740     115.970	SOURCE3            3	same_as_n2-ne-px
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+o -nf-px   68.040     110.620	SOURCE3            1	same_as_o-ne-px
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+o -nf-sx   80.740     108.920	SOURCE3            1	same_as_o-ne-sx
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+c1-nh-hn   49.550     117.300	SOURCE4            8	0.7120
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+c2-nh-cd   64.840     126.330	SOURCE4            5	0.9167
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+c2-nh-hn   49.620     114.890	SOURCE4         1000	1.4571
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+c2-nh-os   69.270     112.930	SOURCE4            6	0.3945
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+c3-nh-ca   64.560     117.770	SOURCE3            8	1.7521
+c3-nh-cc   63.650     121.180	SOURCE3            1	0.0000
+c3-nh-cd   64.170     119.220	SOURCE4          162	2.4515
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+c3-nh-hn   46.460     114.950	SOURCE3           19	2.4787
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+ca-nh-cc   63.730     129.910	SOURCE4           29	1.3269
+ca-nh-cd   63.880     129.310	SOURCE4            9	1.5610
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+ca-nh-hn   49.080     116.130	SOURCE4         1780	1.2853
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+ca-nh-ss   78.160     121.500	SOURCE3            3	2.6255
+ca-nh-sy   76.750     125.260	SOURCE4           41	1.7517
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+hn-nh-ss   54.360     113.890	SOURCE3            3	1.4030
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+hn-n -p4   41.880     115.710	SOURCE3            1	0.0000
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+hn-n -s4   52.120     112.460	SOURCE3            1	0.0000
+hn-n -s    52.060     114.920	SOURCE3            2	0.0260
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+hn-n -sh   53.400     114.910	SOURCE3            1	0.0000
+hn-n -ss   53.620     115.600	SOURCE3            3	0.6414
+hn-n -sy   54.450     112.340	SOURCE4           38	0.6039
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+i -n -i    60.660     118.200	SOURCE3            1	0.0000
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+i -no-o    54.600     116.310	SOURCE3            2	0.0000
+n1-no-o    73.780     115.000	HF/6-31G*          1	
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+no-no-o    59.920     112.380	SOURCE3            4	0.0000
+o -n -o    73.390     128.610	SOURCE3            3	1.0626
+o -no-o    77.150     125.130	SOURCE4          461	0.7605
+o -no-oh   74.090     114.700	SOURCE3            2	0.0000
+o -no-os   73.710     114.010	SOURCE3            8	0.9778
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+o -p2-pe   59.000     145.960	SOURCE3            1	
+o -p2-pf   59.000     145.960	SOURCE3            1	same_as_o-p2-pe
+o -p2-s4   76.220     106.590	SOURCE3            1	
+o -p2-s6   77.110     105.040	SOURCE3            1	
+o -p2-s    86.500     117.420	SOURCE3            1	
+o -p2-sh   82.540     109.600	SOURCE3            1	0.0000
+os-p2-os   75.140      98.300	SOURCE3            1	
+os-p2-p2   72.150     101.460	SOURCE3            1	0.0000
+o -p2-ss   82.710     109.600	SOURCE3            1	0.0000
+os-p2-s    88.770     108.470	SOURCE3            3	1.7065
+p2-p2-n2   72.700      97.400	SOURCE3            1	
+p2-p2-p3   63.950     101.730	SOURCE3            1	0.0000
+p2-p2-p4   63.280     101.980	SOURCE3            1	
+p2-p2-p5   64.100      99.330	SOURCE3            1	
+p2-p2-s4   82.350      95.730	SOURCE3            1	
+p2-p2-s6   82.540      95.950	SOURCE3            1	
+p2-p2-s    87.130     111.280	SOURCE3            1	
+p2-p2-sh   81.160     113.940	SOURCE3            3	8.5009
+p3-p2-p3   59.740     101.000	SOURCE3            1	
+p3-p2-s    76.850     113.280	SOURCE3            2	6.7035
+p4-p2-s    79.510     103.890	SOURCE3            1	
+p5-p2-p5   62.680      89.400	SOURCE3            1	
+p5-p2-s    80.520     101.210	SOURCE3            1	
+pe-p2-s    87.030     106.350	SOURCE3            1	
+pf-p2-s    87.030     106.350	SOURCE3            1	same_as_pe-p2-s
+s4-p2-s4  102.320      85.300	SOURCE3            1	
+s6-p2-s6   95.800      98.200	SOURCE3            1	
+sh-p2-sh  105.800      98.500	SOURCE3            1	
+s -p2-s   113.120     106.600	SOURCE3            1	
+s -p2-s4   99.570     105.290	SOURCE3            1	
+s -p2-s6   99.150     106.930	SOURCE3            1	
+s -p2-sh  104.500     110.730	SOURCE3            2	0.0232
+s -p2-ss  103.090     114.140	SOURCE3            4	5.9223
+ss-p2-ss  106.390      97.900	SOURCE3            1	
+br-p3-br   65.960     103.540	SOURCE3            1	0.0000
+br-p3-hp   43.060      96.360	SOURCE3            4	0.6701
+c1-p3-c1   61.500     100.500	SOURCE3            1	0.0000
+c1-p3-f    65.100      96.900	SOURCE2            1	0.0000
+c1-p3-hp   44.980      97.670	SOURCE3            2	0.0000
+c2-p3-c2   59.650     101.770	SOURCE3            3	0.0000
+c2-p3-hp   44.060      97.850	SOURCE3            4	0.0000
+c3-p3-c3   59.950      99.660	SOURCE3           40	0.9854
+c3-p3-ca   59.600     101.940	SOURCE3            2	0.0000
+c3-p3-cl   61.420      99.890	SOURCE3            1	0.0000
+c3-p3-f    63.510      97.800	SOURCE2            1	0.0000
+c3-p3-hp   43.910      97.660	SOURCE3            9	0.4096
+c3-p3-n2   63.720      96.550	SOURCE3            2	0.0000
+c3-p3-n3   62.780     101.180	SOURCE3           10	2.2338
+c3-p3-n4   61.660      96.940	SOURCE3            6	0.4815
+c3-p3-n    61.970     101.770	SOURCE3           12	2.4449
+c3-p3-na   62.590     100.170	SOURCE3            4	0.0554
+c3-p3-nh   61.770     104.500	SOURCE3            2	0.0000
+c3-p3-no   62.270      96.980	SOURCE3            2	0.0000
+c3-p3-o    62.860     111.670	SOURCE3           28	5.3387
+c3-p3-oh   64.890      98.210	SOURCE3            2	0.0000
+c3-p3-os   64.330      99.530	SOURCE3            3	1.7678
+c3-p3-p3   57.790     100.310	SOURCE3           18	2.1836
+c3-p3-p5   57.640     100.900	SOURCE3           10	2.7070
+c3-p3-s4   76.740      98.880	SOURCE3            8	6.2235
+c3-p3-s6   76.100     101.180	SOURCE3           12	6.4536
+c3-p3-sh   75.720      98.710	SOURCE3            2	0.0000
+c3-p3-ss   75.730      99.370	SOURCE3            2	0.0000
+ca-p3-ca   60.550      99.860	SOURCE3            1	0.0000
+ca-p3-hp   44.340      97.500	SOURCE3            2	0.0000
+c -p3-c3   60.100      97.060	SOURCE3            3	1.1490
+c -p3-c    58.350     100.900	SOURCE3            1	0.0000
+c -p3-hp   43.390      96.550	SOURCE3            6	0.5223
+cl-p3-cl   62.670     102.820	SOURCE3            1	0.0000
+cl-p3-f    63.640      99.200	SOURCE2            1	0.0000
+cl-p3-hp   44.110      96.300	SOURCE3            3	0.6203
+c -p3-os   70.240      81.320	SOURCE3            1	0.0000
+cx-p3-hp   44.010      95.200	SOURCE2            1	0.0000
+f -p3-f    68.840      97.400	SOURCE2            8	1.6636
+f -p3-hp   48.850      96.410	SOURCE3            2	0.0000
+f -p3-n3   66.890     100.600	SOURCE2            1	0.0000
+f -p3-os   67.790     102.200	SOURCE2            1	0.0000
+f -p3-p3   59.520      97.200	SOURCE2            1	0.0000
+hp-p3-hp   35.200      95.520	SOURCE3           44	2.4200
+hp-p3-i    37.430      96.190	SOURCE3            4	0.6454
+hp-p3-n1   49.970      92.980	HF/6-31G*          1	
+hp-p3-n2   46.470      98.280	SOURCE3           10	1.8860
+hp-p3-n3   48.110      94.460	SOURCE3            2	0.0000
+hp-p3-n4   45.300      93.210	SOURCE3            2	0.0000
+hp-p3-n    47.100      95.150	SOURCE3            2	0.0000
+hp-p3-na   46.750      97.270	SOURCE3           12	0.9318
+hp-p3-nh   48.200      94.100	SOURCE3            2	0.0000
+hp-p3-no   46.080      93.060	SOURCE3            2	0.0000
+hp-p3-o    51.150     101.020	SOURCE3            2	0.0000
+hp-p3-oh   49.120      95.950	SOURCE3            2	0.0000
+hp-p3-os   48.580      97.350	SOURCE3            6	2.8326
+hp-p3-p2   40.920      99.110	SOURCE3           16	4.3022
+hp-p3-p3   40.500      95.520	SOURCE3            4	0.0844
+hp-p3-p4   40.370      95.950	SOURCE3            6	0.0489
+hp-p3-p5   40.510      95.540	SOURCE3            2	0.0000
+hp-p3-s4   54.390      95.490	SOURCE3            2	0.0000
+hp-p3-s6   55.380      92.950	SOURCE3            2	0.0000
+hp-p3-sh   53.620      94.210	SOURCE3            2	0.0000
+hp-p3-ss   53.780      94.610	SOURCE3            2	0.0000
+i -p3-i    58.550     105.250	SOURCE3            1	0.0000
+n1-p3-n1   73.380      90.440	HF/6-31G*          1	
+n2-p3-n2   64.560     103.460	SOURCE3            1	0.0000
+n3-p3-n3   62.770     113.800	SOURCE3            1	0.0000
+n3-p3-o    68.780     107.100	SOURCE3            4	0.0000
+n3-p3-oh   68.930      98.360	SOURCE3            1	
+n4-p3-n4   61.460     100.530	SOURCE3            1	0.0000
+na-p3-na   63.790     106.220	SOURCE3            1	
+nh-p3-nh   64.100     109.110	SOURCE3            1	0.0000
+n -p3-n    64.000     104.580	SOURCE3            1	
+n -p3-o    68.400     104.990	SOURCE3            4	0.0000
+no-p3-no   63.350      98.330	SOURCE3            1	0.0000
+oh-p3-oh   68.360     104.480	SOURCE3            1	0.0000
+o -p3-o    69.980     122.180	SOURCE3            2	7.8556
+o -p3-p3   56.940     116.740	SOURCE3           14	0.7525
+o -p3-p5   59.320     107.620	SOURCE3            4	0.0000
+o -p3-s4   78.140     110.700	SOURCE3            4	0.7259
+o -p3-s6   79.950     106.660	SOURCE3            6	3.4017
+os-p3-os   67.300     106.650	SOURCE3            1	0.0000
+p2-p3-p2   58.990     103.580	SOURCE3            1	0.0000
+p3-p3-p3   56.870     105.310	SOURCE3            4	3.5864
+p4-p3-p4   58.570      99.090	SOURCE3            1	
+p5-p3-p5   58.650      99.100	SOURCE3            1	0.0000
+s4-p3-s4  100.040      98.260	SOURCE3            1	0.0000
+s6-p3-s6  100.770      97.780	SOURCE3            1	0.0000
+sh-p3-sh   93.590     107.580	SOURCE3            1	0.0000
+s -p3-s    87.250     131.320	SOURCE3            1	
+ss-p3-ss   93.360     109.240	SOURCE3            1	0.0000
+br-p4-br   65.640     110.410	SOURCE3            1	
+br-p4-o    60.420     124.800	SOURCE3            1	
+c2-p4-c2   59.340     104.210	SOURCE3            1	
+c2-p4-hp   44.230      99.500	SOURCE3            2	0.0000
+c2-p4-o    63.010     113.590	SOURCE3            1	
+c3-p4-c3   59.460     102.550	SOURCE3            4	0.0192
+c3-p4-n2   62.470     103.170	SOURCE3            1	
+c3-p4-n3   63.130     102.370	SOURCE3            1	0.0000
+c3-p4-n4   60.000      99.570	SOURCE3            1	0.0000
+c3-p4-n    62.290     103.260	SOURCE3            1	0.0000
+c3-p4-na   60.600     117.670	SOURCE3            5	19.0404
+c3-p4-nh   62.860     102.790	SOURCE3            1	0.0000
+c3-p4-no   61.120      99.800	SOURCE3            3	0.2151
+c3-p4-o    61.960     116.440	SOURCE3           25	2.6494
+c3-p4-oh   65.550      98.560	SOURCE3            2	0.4558
+c3-p4-os   65.800      98.010	SOURCE3            2	0.0931
+c3-p4-p2   56.110     109.270	SOURCE3            1	
+c3-p4-p3   56.940     103.530	SOURCE3            1	0.0000
+c3-p4-p4   60.790     102.120	SOURCE3            1	
+c3-p4-p5   56.380     104.150	SOURCE3            1	
+c3-p4-sh   75.720     100.170	SOURCE3            2	0.0815
+c3-p4-ss   75.600     101.190	SOURCE3            1	
+ca-p4-ca   58.870     107.770	SOURCE3            1	
+ca-p4-o    63.970     111.640	SOURCE3            1	
+cl-p4-cl   62.460     103.510	SOURCE3            1	0.0000
+cl-p4-o    61.910     116.530	SOURCE3            2	0.0000
+hp-p4-hp   36.070      99.210	SOURCE3            4	6.4572
+hp-p4-n1   48.330      99.910	HF/6-31G*          1	
+hp-p4-o    50.250     109.350	SOURCE3            6	10.8284
+hp-p4-p3   39.650      98.960	SOURCE3            4	0.0000
+hp-p4-s    49.200     110.240	SOURCE3            4	4.1081
+i -p4-i    61.590     113.220	SOURCE3            2	6.7916
+i -p4-o    60.270     110.220	SOURCE3            4	9.7726
+n1-p4-n1   68.740     100.610	HF/6-31G*          1	
+n1-p4-o    67.970     114.590	HF/6-31G*          1	
+n2-p4-n2   66.360     102.540	SOURCE3            1	
+n2-p4-o    65.230     120.280	SOURCE3            1	
+n3-p4-o    67.920     113.270	SOURCE3            1	0.0000
+n4-p4-o    63.230     107.610	SOURCE3            1	0.0000
+na-p4-o    72.190     110.600	SOURCE3            5	1.3133
+nh-p4-nh   69.560      95.300	SOURCE3            1	0.0000
+nh-p4-o    66.920     115.860	SOURCE3            3	3.2712
+n -p4-o    65.600     117.990	SOURCE3            1	0.0000
+no-p4-o    63.000     114.690	SOURCE3            3	0.1070
+oh-p4-oh   72.990      95.710	SOURCE3            1	0.0000
+o -p4-o    72.010     117.220	SOURCE3            6	2.7792
+o -p4-oh   68.540     117.390	SOURCE3            4	1.0083
+o -p4-os   68.880     116.670	SOURCE3            4	0.6923
+o -p4-p2   56.720     121.350	SOURCE3            1	
+o -p4-p3   57.580     114.000	SOURCE3            3	0.6663
+o -p4-p4   61.640     116.430	SOURCE3            1	
+o -p4-p5   58.150     109.760	SOURCE3            1	
+o -p4-s4   72.350     112.190	SOURCE3            1	
+o -p4-s6   71.250     113.890	SOURCE3            1	
+o -p4-s    75.540     112.780	SOURCE3            2	0.0000
+o -p4-sh   74.810     118.090	SOURCE3            1	
+os-p4-os   71.510     100.340	SOURCE3            1	0.0000
+o -p4-ss   75.800     116.140	SOURCE3            4	1.0636
+p2-p4-p2   56.350     110.710	SOURCE3            1	
+p3-p4-p3   54.380     114.980	SOURCE3            1	0.0000
+p4-p4-p4   61.300     107.380	SOURCE3            1	
+p5-p4-p5   55.630     107.780	SOURCE3            1	
+s4-p4-s4   93.720      96.240	SOURCE3            1	
+s6-p4-s6   90.160     102.360	SOURCE3            1	
+sh-p4-sh   98.440      98.810	SOURCE3            1	0.0000
+s -p4-s    93.540     106.300	SOURCE3            2	25.0119
+ss-p4-ss   96.270     104.410	SOURCE3            1	0.0000
+br-p5-br   67.070     103.380	SOURCE3            1	0.0000
+br-p5-o    62.390     114.650	SOURCE3            3	1.0910
+br-p5-oh   65.360     102.920	SOURCE3            4	0.5468
+c1-p5-c1   62.070     102.890	SOURCE3            1	0.0000
+c1-p5-o    64.450     115.770	SOURCE3            2	0.0000
+c1-p5-oh   66.220     102.790	SOURCE3            2	0.0000
+c2-p5-c2   57.300     106.560	SOURCE3            1	
+c2-p5-o    63.330     109.240	SOURCE4            7	2.2628
+c2-p5-oh   64.000     101.690	SOURCE3            1	
+c2-p5-os   63.780     103.340	SOURCE3            1	
+c3-p5-c3   59.060     106.230	SOURCE3           14	2.6389
+c3-p5-hp   43.230     103.620	SOURCE4            7	1.1616
+c3-p5-n3   63.940     102.760	SOURCE3            1	0.0000
+c3-p5-o    63.790     112.500	SOURCE3           23	4.4203
+c3-p5-oh   65.260     101.560	SOURCE3           17	2.1803
+c3-p5-os   65.840     100.770	SOURCE4           51	2.0928
+c3-p5-p4   55.960     106.270	SOURCE3            1	
+c3-p5-s    75.870     113.400	SOURCE3            4	2.0067
+c3-p5-ss   74.660     103.760	SOURCE3            1	0.0000
+ca-p5-ca   59.290     107.530	SOURCE3            1	
+ca-p5-o    63.850     113.980	SOURCE3            1	
+ca-p5-oh   65.600     101.770	SOURCE3            1	
+ca-p5-os   65.310     103.750	SOURCE3            1	
+c -p5-c    57.470     104.160	SOURCE3            1	
+cl-p5-cl   62.400     103.700	SOURCE2            1	0.0000
+cl-p5-o    62.360     115.320	SOURCE3            2	0.0000
+cl-p5-oh   65.050     102.440	SOURCE3            2	0.0000
+c -p5-o    63.510     107.190	SOURCE4           16	0.5711
+c -p5-oh   63.500     102.120	SOURCE3            1	
+f -p5-f    67.910      99.960	SOURCE2            4	0.9197
+f -p5-o    69.070     112.030	SOURCE4            7	0.5178
+f -p5-oh   69.260     101.980	SOURCE3            2	0.0000
+f -p5-os   69.530     102.700	SOURCE4            5	0.1524
+f -p5-s    77.040     117.400	SOURCE2            1	0.0000
+hp-p5-hp   34.260     101.090	SOURCE3            4	1.3036
+hp-p5-n1   49.690     101.320	HF/6-31G*          1	
+hp-p5-o    48.280     116.580	SOURCE3            7	1.3282
+hp-p5-oh   48.850     101.450	SOURCE3            5	0.9084
+hp-p5-s    52.540     119.200	SOURCE2            1	0.0000
+i -p5-i    57.350     107.170	SOURCE3            1	0.0000
+i -p5-o    52.720     115.930	SOURCE3            3	0.0415
+i -p5-oh   56.650     102.260	SOURCE3            4	1.9577
+n1-p5-n1   73.170     101.550	HF/6-31G*          1	
+n1-p5-o    71.450     113.780	HF/6-31G*          1	
+n2-p5-n2   70.250     106.340	SOURCE3            1	
+n2-p5-o    70.800     113.530	SOURCE3            1	
+n2-p5-oh   71.420     102.400	SOURCE3            1	
+n3-p5-n3   68.510     103.370	SOURCE4           47	2.1009
+n3-p5-nh   68.130     104.020	SOURCE4            5	1.8740
+n3-p5-o    68.760     114.640	SOURCE4           76	2.2728
+n3-p5-oh   69.420     104.180	SOURCE3            6	0.4373
+n3-p5-os   70.640     101.940	SOURCE4           34	2.3553
+n3-p5-s    78.990     117.120	SOURCE4            7	0.7109
+n4-p5-n4   62.620     102.200	SOURCE3            1	0.0000
+n4-p5-o    65.690     109.780	SOURCE3            5	2.7519
+n4-p5-oh   67.490      98.480	SOURCE3            6	0.4104
+n4-p5-os   69.210      94.550	SOURCE3            2	0.0000
+na-p5-na   64.830     108.570	SOURCE3            1	0.0000
+na-p5-o    67.730     113.430	SOURCE3           11	0.8968
+na-p5-oh   68.960     102.070	SOURCE3           16	1.4144
+na-p5-os   69.040     103.060	SOURCE3            4	0.7463
+nh-p5-nh   69.500      99.510	SOURCE3            1	0.0000
+nh-p5-o    67.300     118.910	SOURCE3            3	1.3237
+nh-p5-oh   69.360     103.810	SOURCE3            2	0.0000
+nh-p5-os   70.950     100.510	SOURCE3            2	0.0000
+n -p5-n3   67.330     104.110	SOURCE4           11	1.4088
+n -p5-n    66.800     103.090	SOURCE3            1	0.0000
+n -p5-o    69.370     108.730	SOURCE4            5	0.2571
+n -p5-oh   68.990     102.440	SOURCE3            4	0.0999
+no-p5-no   64.570      95.680	SOURCE3            1	0.0000
+no-p5-o    64.720     112.750	SOURCE3            4	3.3684
+no-p5-oh   66.430     101.350	SOURCE3            2	0.0000
+no-p5-os   66.640     101.700	SOURCE3            4	0.0565
+n -p5-os   70.090     100.480	SOURCE3            2	0.0000
+oh-p5-oh   71.250     102.450	SOURCE3           39	2.4223
+oh-p5-os   71.770     102.370	SOURCE3            8	1.5063
+oh-p5-p2   60.920     103.530	SOURCE3            1	
+oh-p5-p3   60.040     103.830	SOURCE3           13	0.4303
+oh-p5-p4   60.070     101.790	SOURCE3            1	
+oh-p5-p5   64.950     100.450	SOURCE3            1	
+oh-p5-s4   81.520     103.240	SOURCE3            1	
+oh-p5-s6   82.230     101.480	SOURCE3            1	
+oh-p5-s    85.370     102.880	SOURCE3            3	1.6044
+oh-p5-sh   80.940     101.410	SOURCE3            2	0.0000
+oh-p5-ss   78.780     104.330	SOURCE3            6	2.0112
+o -p5-o    73.530     115.800	SOURCE3           17	5.7902
+o -p5-oh   69.980     115.260	SOURCE4          740	1.3004
+o -p5-os   70.340     116.090	SOURCE3           35	3.2062
+o -p5-p2   58.380     114.600	SOURCE3            1	
+o -p5-p3   57.310     115.480	SOURCE3            9	2.1084
+o -p5-p4   56.910     114.660	SOURCE3            1	
+o -p5-p5   62.020     113.440	SOURCE3            1	
+o -p5-s4   80.110     110.230	SOURCE3            1	
+o -p5-s6   79.570     111.750	SOURCE3            1	
+o -p5-s    81.840     116.940	SOURCE3            3	2.9506
+o -p5-sh   77.150     114.560	SOURCE3            3	1.7645
+os-p5-os   72.510     101.770	SOURCE4          243	2.0816
+os-p5-p3   60.190     103.670	SOURCE3            2	0.0000
+os-p5-p5   63.870     104.480	SOURCE3            1	
+os-p5-s4   82.050     102.520	SOURCE3            1	
+os-p5-s6   82.310     101.890	SOURCE3            1	
+o -p5-ss   76.760     112.460	SOURCE3            6	2.7392
+os-p5-s    80.280     117.280	SOURCE4           74	0.7542
+os-p5-sh   79.910     104.590	SOURCE3            2	0.0000
+os-p5-ss   79.620     102.650	SOURCE4           25	1.8093
+p2-p5-p2   57.260     107.140	SOURCE3            1	
+p3-p5-p3   56.920     105.230	SOURCE3            3	5.1024
+p4-p5-p4   57.300     101.620	SOURCE3            1	
+p5-p5-p5   59.250     112.720	SOURCE3            1	
+s6-p5-s6   98.920     105.180	SOURCE3            1	
+sh-p5-sh   97.210     104.560	SOURCE3            1	0.0000
+sh-p5-ss   95.280     107.130	SOURCE3            1	
+s -p5-s   100.790     114.130	SOURCE3            1	0.0000
+ss-p5-ss   93.470     109.610	SOURCE3            1	0.0000
+cd-pc-n    68.330      90.800	SOURCE3            3	2.3423
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+o -s4-oh   43.430     110.130	SOURCE4           10	0.5760
+o -s4-os   43.590     109.020	SOURCE3            8	1.5005
+o -s4-p2   37.660     106.770	SOURCE3            1	
+o -s4-p3   39.430     106.510	SOURCE3            8	4.0943
+o -s4-p4   37.270     103.360	SOURCE3            1	
+o -s4-p5   42.180      96.950	SOURCE3            1	
+o -s4-s4   50.530     104.550	SOURCE3            1	
+o -s4-s    48.850     112.220	SOURCE3            4	2.8682
+o -s4-s6   50.940     102.840	SOURCE3            1	
+o -s4-sh   47.960     107.510	SOURCE3            3	0.7511
+os-s4-os   44.590      93.680	SOURCE3            2	2.4166
+o -s4-ss   47.560     109.490	SOURCE3            5	1.8509
+p2-s4-p2   38.360      92.620	SOURCE3            1	
+p3-s4-p3   39.590      95.710	SOURCE3            2	1.2239
+p5-s4-p5   40.900      93.860	SOURCE3            1	
+s4-s4-s4   65.560      90.170	SOURCE3            1	
+s4-s4-s6   65.560      90.170	SOURCE3            1	
+s6-s4-s6   64.380      93.520	SOURCE3            1	
+sh-s4-sh   58.920     102.760	SOURCE3            1	0.0000
+sh-s4-ss   58.980     102.640	SOURCE3            1	
+s -s4-s    60.000     108.080	SOURCE3            1	0.0000
+ss-s4-ss   61.190      95.470	SOURCE3            1	0.0000
+br-s6-br   41.990     101.570	SOURCE3            1	0.0000
+br-s6-c3   39.570      98.990	SOURCE3            1	0.0000
+br-s6-f    39.450     100.600	SOURCE2            1	0.0000
+br-s6-o    39.980     107.580	SOURCE3            6	0.3000
+c1-s6-c1   40.100      99.990	SOURCE3            1	0.0000
+c1-s6-o    42.610     108.230	SOURCE3            4	0.0000
+c2-s6-c2   38.710     102.750	SOURCE3            1	
+c2-s6-c3   38.310     104.050	SOURCE3            1	
+c2-s6-o    42.250     106.580	SOURCE3            1	
+c3-s6-c3   38.390     102.830	SOURCE3            7	1.2531
+c3-s6-ca   38.480     103.170	SOURCE3            1	
+c3-s6-cy   39.140      94.570	SOURCE4            8	0.4183
+c3-s6-f    41.130      97.110	SOURCE3            1	0.0000
+c3-s6-hs   28.120     100.620	SOURCE3            1	0.0000
+c3-s6-i    31.800      97.740	SOURCE3            1	0.0000
+c3-s6-n2   39.680     112.950	SOURCE4           11	0.7920
+c3-s6-n3   41.120     101.380	SOURCE4           60	0.9507
+c3-s6-n    39.940     102.970	SOURCE3            4	0.8785
+c3-s6-n4   38.370      99.400	SOURCE3            3	0.4695
+c3-s6-na   39.840     102.810	SOURCE3           10	3.1256
+c3-s6-nh   39.880     104.310	SOURCE4           34	1.5848
+c3-s6-no   37.590      99.570	SOURCE3            1	0.0000
+c3-s6-o    41.660     108.320	SOURCE3          112	1.8014
+c3-s6-oh   42.370      98.600	SOURCE4           42	0.8366
+c3-s6-os   42.970      96.320	SOURCE4           30	0.4539
+c3-s6-p2   35.860     106.470	SOURCE3            1	
+c3-s6-p3   37.690     103.400	SOURCE3            3	0.8516
+c3-s6-p4   35.150     104.120	SOURCE3            1	
+c3-s6-p5   38.150     103.460	SOURCE3            1	
+c3-s6-s4   48.920      98.100	SOURCE3            1	
+c3-s6-s    48.070     104.500	SOURCE3            1	0.0000
+c3-s6-s6   47.990     101.950	SOURCE3            1	
+c3-s6-sh   47.570     101.840	SOURCE3            1	0.0000
+c3-s6-ss   47.260     102.470	SOURCE3            3	1.7451
+ca-s6-ca   38.670     103.080	SOURCE3            1	
+ca-s6-o    42.780     104.070	SOURCE4           59	0.5636
+c -s6-c3   37.620     101.240	SOURCE3            1	
+c -s6-c    36.960      99.820	SOURCE3            1	
+cc-s6-o    42.850     103.630	SOURCE4            9	0.5934
+cl-s6-cl   38.290     101.250	SOURCE3            1	0.0000
+cl-s6-f    38.940      99.000	SOURCE2            1	0.0000
+cl-s6-o    39.360     107.660	SOURCE3            4	0.0000
+c -s6-o    40.020     107.970	SOURCE3            1	
+c -s6-os   40.270     102.120	SOURCE3            1	
+cx-s6-cx   53.940      54.700	SOURCE2            1	0.0000
+cy-s6-o    39.940     110.220	SOURCE4           20	1.1009
+f -s6-f    44.300      94.700	SOURCE2            3	0.9899
+f -s6-o    45.290     106.480	SOURCE3            2	0.0000
+hs-s6-hs   22.430      99.020	SOURCE3            2	0.0595
+hs-s6-n1   34.230      97.270	HF/6-31G*          1	
+hs-s6-o    32.480     107.600	SOURCE3           10	0.0343
+i -s6-i    33.730      99.250	SOURCE3            1	
+i -s6-o    29.870     109.740	SOURCE3            2	0.0000
+n1-s6-n1   52.370      95.520	HF/6-31G*          1	
+n1-s6-o    49.300     107.520	HF/6-31G*          1	
+n2-s6-n2   47.050      98.610	SOURCE3            1	
+n2-s6-o    45.100     116.410	SOURCE3            3	5.0830
+n2-s6-oh   44.890     106.960	SOURCE3            2	0.0000
+n2-s6-os   45.860     103.250	SOURCE3            1	
+n3-s6-n3   44.730      98.570	SOURCE4            7	0.2690
+n3-s6-o    45.610     106.800	SOURCE3           14	1.7908
+n3-s6-os   45.580      99.260	SOURCE4            8	0.5141
+n4-s6-n4   37.520     101.850	SOURCE3            1	0.0000
+n4-s6-o    41.190     102.920	SOURCE3           10	1.5434
+na-s6-na   42.390      98.040	SOURCE3            1	
+na-s6-o    44.090     105.670	SOURCE3           20	0.8019
+nh-s6-nh   43.940      94.560	SOURCE3            1	0.0000
+nh-s6-o    43.940     109.120	SOURCE3            6	0.9556
+n -s6-n    41.410     104.160	SOURCE3            1	
+n -s6-o    44.260     105.910	SOURCE3            8	0.2953
+no-s6-no   38.320      91.630	SOURCE3            1	0.0000
+no-s6-o    39.210     107.430	SOURCE3            6	1.5494
+n -s6-os   44.300      99.230	SOURCE4            5	0.9794
+oh-s6-oh   46.090     100.340	SOURCE3            6	0.0076
+oh-s6-os   47.130      96.620	SOURCE4           26	0.6688
+oh-s6-p2   37.140     109.670	SOURCE3            2	0.0000
+o -s6-o    46.660     119.730	SOURCE4          324	2.0530
+o -s6-oh   46.380     108.210	SOURCE3           18	0.7437
+o -s6-os   46.660     107.840	SOURCE3           12	0.7025
+o -s6-p2   37.890     106.610	SOURCE3            1	
+o -s6-p3   39.630     107.070	SOURCE3           22	1.0550
+o -s6-p4   36.540     105.670	SOURCE3            1	
+o -s6-p5   40.380     106.640	SOURCE3            1	
+o -s6-s4   49.910     107.850	SOURCE3            1	
+o -s6-s    50.300     110.290	SOURCE3            6	2.2405
+o -s6-s6   50.330     106.070	SOURCE3            1	
+o -s6-sh   49.520     106.810	SOURCE3            6	0.6292
+os-s6-os   46.800      98.700	SOURCE3            1	0.0000
+o -s6-ss   49.150     107.430	SOURCE3           10	1.1423
+p3-s6-p3   37.080     110.170	SOURCE3            4	5.3678
+p5-s6-p5   38.770     104.490	SOURCE3            1	
+s4-s6-s4   61.650     101.990	SOURCE3            1	
+s4-s6-s6   65.560      90.170	SOURCE3            1	
+s6-s6-s6   61.260     103.290	SOURCE3            1	
+sh-s6-sh   59.550     106.430	SOURCE3            1	0.0000
+sh-s6-ss   60.490     102.640	SOURCE3            1	
+s -s6-s    60.770     109.340	SOURCE3            1	0.0000
+ss-s6-ss   60.590     101.820	SOURCE3            1	0.0000
+br-sh-hs   27.240      95.640	SOURCE3            1	0.0000
+c1-sh-hs   30.170      95.990	calculated_based_on_C#C-SH       0	
+c2-sh-hs   28.660      97.080	SOURCE4            5	0.3132
+c3-sh-hs   28.120      96.600	SOURCE3           12	0.8009
+ca-sh-hs   28.980      94.840	SOURCE4           13	0.4130
+cc-sh-hs   29.040      95.380	SOURCE4            8	1.1410
+c -sh-hs   28.760      96.070	SOURCE3            6	1.1164
+f -sh-hs   30.090      96.500	SOURCE3            1	0.0000
+hs-sh-hs   23.430      93.720	SOURCE3            3	0.4777
+hs-sh-i    23.210      96.440	SOURCE3            1	0.0000
+hs-sh-n1   32.340      93.510	HF/6-31G*          1	
+hs-sh-n2   30.110      95.820	SOURCE3            5	3.1495
+hs-sh-n    30.290      95.590	SOURCE3            4	3.9065
+hs-sh-n3   30.070      95.980	SOURCE3            3	1.1735
+hs-sh-n4   29.500      93.130	SOURCE3            3	0.1675
+hs-sh-na   30.110      97.380	SOURCE3            9	1.0223
+hs-sh-nh   29.730     101.110	SOURCE3            1	0.0000
+hs-sh-no   29.630      92.930	SOURCE3            1	0.0000
+hs-sh-o    30.170     109.230	SOURCE3            2	0.0068
+hs-sh-oh   30.500      98.640	SOURCE3            2	0.0605
+hs-sh-os   30.880      98.150	SOURCE3            3	0.1661
+hs-sh-p2   27.940      99.120	SOURCE3           10	5.4110
+hs-sh-p3   26.260      95.810	SOURCE3            3	0.4396
+hs-sh-p4   26.700      94.220	SOURCE3            4	0.7605
+hs-sh-p5   27.090      94.520	SOURCE3            3	0.5589
+hs-sh-s    32.420     102.870	SOURCE3            2	0.0000
+hs-sh-s4   33.290      92.160	SOURCE3            3	1.6519
+hs-sh-s6   33.980      93.830	SOURCE3            3	1.2561
+hs-sh-sh   33.890      99.070	SOURCE3            2	0.0000
+hs-sh-ss   33.730      99.170	SOURCE3            3	0.2457
+br-ss-br   41.920     102.920	SOURCE3            1	0.0000
+br-ss-c3   39.460      99.030	SOURCE3            1	0.0000
+c1-ss-c1   41.480      98.300	SOURCE2            1	0.0000
+c1-ss-c3   39.350      99.900	SOURCE2            1	0.0000
+c2-ss-c2   39.870      99.560	SOURCE3            1	0.0000
+c2-ss-c3   38.710     100.370	SOURCE4          100	2.3280
+c2-ss-cy   40.860      88.610	SOURCE4           27	0.4481
+c2-ss-n2   40.330     106.760	SOURCE3            1	0.0000
+c2-ss-na   40.680     100.510	SOURCE3            6	6.9702
+c2-ss-os   43.660      89.760	SOURCE3            1	0.0000
+c2-ss-ss   51.300      92.260	SOURCE3            1	0.0000
+c3-ss-c3   37.940      99.920	SOURCE3           14	2.0723
+c3-ss-ca   38.040     102.120	SOURCE4          161	1.3084
+c3-ss-cc   38.610     100.850	SOURCE4           74	1.3149
+c3-ss-cd   38.730     100.210	SOURCE4           13	1.3340
+c3-ss-cl   37.940      99.400	SOURCE2            1	0.0000
+c3-ss-cy   38.750      94.320	SOURCE4           62	0.3646
+c3-ss-f    39.670      97.490	SOURCE3            1	0.0000
+c3-ss-i    35.060     100.000	SOURCE3            1	0.0000
+c3-ss-n1   41.250      98.440	HF/6-31G*          1	
+c3-ss-n2   41.260      96.420	SOURCE3            5	1.3604
+c3-ss-n3   40.110      98.830	SOURCE3            3	0.2909
+c3-ss-n    39.860     100.300	SOURCE3            4	0.6579
+c3-ss-n4   39.380      97.790	SOURCE3            3	0.2002
+c3-ss-na   39.740     100.140	SOURCE3           12	1.7415
+c3-ss-nh   39.890     100.630	SOURCE3            1	0.0000
+c3-ss-no   39.050      98.620	SOURCE3            1	0.0000
+c3-ss-o    40.460     106.600	SOURCE3            2	1.6714
+c3-ss-oh   40.850      98.280	SOURCE3            2	1.4326
+c3-ss-os   40.650      98.210	SOURCE3            4	1.7097
+c3-ss-p2   39.660      98.410	SOURCE3            8	0.9454
+c3-ss-p3   37.720      98.700	SOURCE3            3	0.0356
+c3-ss-p4   38.030      98.160	SOURCE3            4	0.1361
+c3-ss-p5   37.500     100.220	SOURCE4           23	1.1410
+c3-ss-s4   47.600      96.370	SOURCE3            3	0.0202
+c3-ss-s    47.470     101.900	SOURCE3            1	0.0000
+c3-ss-s6   48.260      96.760	SOURCE3            3	1.5680
+c3-ss-sh   47.800     101.930	SOURCE3            1	0.0000
+c3-ss-ss   47.780     103.100	SOURCE4           70	1.3377
+ca-ss-ca   39.270      98.710	SOURCE4           97	1.2321
+ca-ss-cc   41.730      89.010	SOURCE4           88	1.2324
+ca-ss-cd   41.420      90.360	SOURCE4           46	0.9833
+ca-ss-cl   37.980     101.050	SOURCE3            1	0.0000
+ca-ss-n    41.150      97.160	SOURCE3            1	
+ca-ss-na   40.520      99.320	SOURCE3            1	
+ca-ss-nc   43.300      94.760	SOURCE3            1	0.0000
+ca-ss-nd   43.300      94.760	SOURCE3            1	same_as_ca-ss-nc
+ca-ss-ss   47.820     104.900	SOURCE4           19	0.8743
+c -ss-c2   41.060      92.430	SOURCE3            1	0.0000
+c -ss-c3   38.470     100.290	SOURCE3            5	2.2127
+c -ss-c    38.920     101.400	SOURCE3            1	0.0000
+c -ss-cc   41.050      92.430	SOURCE4           14	2.3600
+cc-ss-cc   41.930      89.910	SOURCE3           11	2.2164
+cc-ss-cd   41.970      89.740	SOURCE4           49	0.7509
+cc-ss-n    41.560      97.160	SOURCE3            1	same_as_cd-ss-n
+cc-ss-na   40.910      99.330	SOURCE3           18	same_as_cd-ss-na
+cc-ss-nc   44.100      93.610	SOURCE4           10	0.8252
+cc-ss-os   41.600      98.810	SOURCE3            2	2.1583
+cc-ss-ss   48.670     102.460	SOURCE3            2	0.0000
+cd-ss-cd   41.930      89.910	SOURCE3           11	2.2164
+cd-ss-n    41.560      97.160	SOURCE3            1	0.0000
+cd-ss-na   40.910      99.330	SOURCE3           18	2.5847
+cd-ss-nd   43.630      95.660	SOURCE3            3	0.0000
+cd-ss-os   41.600      98.810	SOURCE3            2	same_as_cc-ss-os
+cd-ss-ss   50.980      93.360	SOURCE4           11	0.3795
+cl-ss-cl   37.900     103.370	SOURCE3            1	0.0000
+cx-ss-cx   54.740      48.300	SOURCE2            1	0.0000
+f -ss-f    41.410      98.300	SOURCE2            1	0.0000
+f -ss-ss   47.400     108.300	SOURCE2            1	0.0000
+i -ss-i    36.380     106.290	SOURCE3            1	0.0000
+n1-ss-n1   45.720      96.960	HF/6-31G*          1	
+n2-ss-n2   44.500      96.750	SOURCE3            1	0.0000
+n3-ss-n3   41.610     102.340	SOURCE3            1	0.0000
+n4-ss-n4   39.760     101.190	SOURCE3            1	0.0000
+na-ss-na   41.250     102.810	SOURCE3            1	0.0000
+nc-ss-nc   46.990      97.750	SOURCE4            8	0.3345
+nd-ss-nd   46.580      99.500	SOURCE2            1	same_as_nc-ss-nc
+nh-ss-nh   40.860     107.890	SOURCE3            1	0.0000
+n -ss-n    41.570     103.100	SOURCE3            1	0.0000
+no-ss-no   38.430     106.430	SOURCE3            1	0.0000
+oh-ss-oh   42.690     104.250	SOURCE3            1	0.0000
+o -ss-o    43.680     119.300	SOURCE2            1	0.0000
+o -ss-p5   38.880     106.410	SOURCE3            1	0.0000
+o -ss-s6   49.380     105.390	SOURCE3            1	
+os-ss-os   42.400     102.990	SOURCE3            1	0.0000
+o -ss-ss   49.130     112.700	SOURCE2            1	0.0000
+p2-ss-p2   41.220      99.520	SOURCE3            1	0.0000
+p3-ss-p3   37.800     101.670	SOURCE3            1	
+p5-ss-p5   40.330      89.830	SOURCE3            1	0.0000
+s4-ss-s4   60.990      96.080	SOURCE3            1	0.0000
+s4-ss-s6   60.060     101.260	SOURCE3            1	
+s6-ss-s6   60.590     101.810	SOURCE3            1	0.0000
+sh-ss-sh   60.410     107.540	SOURCE3            1	0.0000
+sh-ss-ss   60.950     106.530	SOURCE3            1	
+s -ss-s    57.790     115.040	SOURCE3            1	
+ss-ss-ss   60.570     108.760	SOURCE4            8	0.2385
+c3-sx-ca   38.700      96.410	SOURCE4           13	0.3130
+c3-sx-cc   39.120      95.110	SOURCE4           17	0.6557
+c3-sx-ce   39.300      94.950	SOURCE3            3	0.0007
+c3-sx-cf   39.300      94.950	SOURCE3            3	same_as_c3-sx-ce
+c3-sx-ne   40.880      90.060	SOURCE3            5	1.9627
+c3-sx-nf   40.880      90.060	SOURCE3            5	same_as_c3-sx-ne
+c3-sx-o    40.630     107.880	SOURCE3           30	0.8721
+c3-sx-pe   38.060      94.320	SOURCE3            7	0.5547
+c3-sx-pf   38.060      94.320	SOURCE3            7	same_as_c3-sx-pe
+c3-sx-px   36.710      96.460	SOURCE3            3	1.3351
+c3-sx-py   36.650      95.670	SOURCE3            1	0.0000
+c3-sx-sx   45.310      91.470	SOURCE3            4	1.9919
+c3-sx-sy   46.490      95.470	SOURCE3            3	2.8422
+ca-sx-ca   38.770      95.210	SOURCE3            1	0.0000
+ca-sx-o    40.550     106.890	SOURCE4           25	0.5562
+c -sx-c3   38.800      92.710	SOURCE3            3	0.3095
+c -sx-c    39.310      86.850	SOURCE3            1	0.0000
+cc-sx-o    41.250     104.490	SOURCE4           17	1.7759
+ce-sx-ce   39.430      94.960	SOURCE3            1	0.0000
+ce-sx-o    40.910     107.470	SOURCE3            5	0.3128
+cf-sx-cf   39.430      94.960	SOURCE3            1	same_as_ce-sx-ce
+cf-sx-o    40.910     107.470	SOURCE3            5	same_as_ce-sx-o
+c -sx-o    39.710     106.170	SOURCE3            5	0.9477
+ne-sx-ne   41.530      90.170	SOURCE3            1	0.0000
+ne-sx-o    40.900     109.200	SOURCE3            7	1.4542
+nf-sx-nf   41.530      90.170	SOURCE3            1	same_as_ne-sx-ne
+nf-sx-o    40.900     109.200	SOURCE3            7	same_as_ne-sx-o
+o -sx-pe   38.070     106.430	SOURCE3            9	2.8345
+o -sx-pf   38.070     106.430	SOURCE3            9	same_as_o-sx-pe
+o -sx-px   37.160     104.770	SOURCE3            3	1.9810
+o -sx-py   36.140     109.130	SOURCE3            7	5.6840
+o -sx-sx   44.100     104.650	SOURCE3            6	3.0524
+o -sx-sy   47.070     103.410	SOURCE3            5	0.9618
+pe-sx-pe   38.750      92.620	SOURCE3            1	0.0000
+pf-sx-pf   38.750      92.620	SOURCE3            1	same_as_pe-sx-pe
+py-sx-py   43.010      69.230	SOURCE3            3	17.4143
+sx-sx-sx   58.780      84.900	SOURCE3            1	0.0000
+sy-sx-sy   59.380      93.520	SOURCE3            1	0.0000
+c3-sy-ca   38.000     103.860	SOURCE4           54	0.3180
+c3-sy-cc   38.280     102.190	SOURCE4           12	1.5324
+c3-sy-ce   38.030     103.810	SOURCE3            3	0.3368
+c3-sy-cf   38.030     103.810	SOURCE3            3	same_as_c3-sy-ce
+c3-sy-ne   39.420     103.120	SOURCE3            5	4.1882
+c3-sy-nf   39.420     103.120	SOURCE3            5	same_as_c3-sy-ne
+c3-sy-o    41.280     108.480	SOURCE3           62	0.8576
+c3-sy-pe   35.490     106.030	SOURCE3            6	2.6117
+c3-sy-pf   35.490     106.030	SOURCE3            6	same_as_c3-sy-pe
+c3-sy-px   35.450     103.620	SOURCE3            3	0.7078
+c3-sy-py   36.330     103.390	SOURCE3            3	0.4563
+c3-sy-sx   44.560     104.640	SOURCE3            3	4.6276
+c3-sy-sy   45.480     100.780	SOURCE3            4	1.1633
+ca-sy-ca   37.950     104.040	SOURCE4           25	2.0762
+ca-sy-cc   37.720     105.090	SOURCE4            5	0.3628
+ca-sy-n3   40.110     102.480	SOURCE4          180	1.0802
+ca-sy-n    39.350     105.450	SOURCE4           51	1.1497
+ca-sy-ne   39.330     103.470	SOURCE4           11	1.6071
+ca-sy-nh   39.330     105.590	SOURCE4           78	1.5805
+ca-sy-o    41.200     108.730	SOURCE3           26	1.2638
+ca-sy-oh   41.070     101.250	SOURCE4           23	0.9100
+ca-sy-os   42.320      92.980	SOURCE3            1	0.0000
+c -sy-c3   37.600     101.250	SOURCE3            3	1.1850
+c -sy-c    37.060      99.810	SOURCE3            1	0.0000
+cc-sy-n3   40.090     102.390	SOURCE4           17	0.6395
+cc-sy-o    41.420     107.270	SOURCE4           62	0.9782
+cd-sy-n3   40.140     102.730	SOURCE4           13	0.5722
+cd-sy-nh   41.070      97.200	SOURCE4            6	0.2429
+cd-sy-o    41.360     108.420	SOURCE4           38	0.6229
+ce-sy-ce   38.220     102.780	SOURCE3            1	0.0000
+ce-sy-o    41.510     107.250	SOURCE3           10	0.5477
+cf-sy-cf   38.220     102.780	SOURCE3            1	same_as_ce-sy-ce
+cf-sy-o    41.510     107.250	SOURCE3           10	same_as_ce-sy-o
+c -sy-o    40.090     107.230	SOURCE3           10	0.8425
+f -sy-o    45.090     105.600	SOURCE4            7	0.2000
+n2-sy-o    43.410     123.530	SOURCE4            6	1.2388
+n3-sy-ne   41.520     102.400	SOURCE4            5	1.3390
+n3-sy-o    44.080     107.110	SOURCE4          375	1.1257
+na-sy-na   42.390      98.040	SOURCE3            1	
+nc-sy-nc   47.080      98.040	SOURCE3            2	
+nd-sy-nd   47.080      98.040	SOURCE3            2	
+ne-sy-ne   41.660      98.620	SOURCE3            1	0.0000
+ne-sy-o    43.100     107.060	SOURCE3           14	2.2705
+nf-sy-nf   41.660      98.620	SOURCE3            1	same_as_ne-sy-ne
+nf-sy-o    43.100     107.060	SOURCE3           14	same_as_ne-sy-o
+nh-sy-o    43.910     106.380	SOURCE4          123	1.6517
+n -sy-o    43.660     107.500	SOURCE4           61	1.8720
+o -sy-o    45.300     121.880	SOURCE3           46	0.9495
+o -sy-oh   45.210     106.930	SOURCE3            8	0.7424
+o -sy-os   44.040     108.310	SOURCE4            7	0.1222
+o -sy-pe   37.280     106.900	SOURCE3           12	1.4524
+o -sy-pf   37.280     106.900	SOURCE3           12	same_as_o-sy-pe
+o -sy-px   36.810     106.170	SOURCE3            6	0.7059
+o -sy-py   37.840     106.670	SOURCE3           10	0.6478
+o -sy-sx   46.420     106.330	SOURCE3           10	2.0456
+o -sy-sy   46.560     106.190	SOURCE3           12	0.1754
+py-sy-py   36.250     104.490	SOURCE3            1	0.0000
+sx-sy-sx   56.860     101.990	SOURCE3            1	0.0000
+sy-sy-sy   56.630     103.290	SOURCE3            1	0.0000
+
+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 -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-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-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    0.00          0.0            -3.        
+c2-ne-p5-o    1    2.30          0.0             1.        
+c2-nf-p5-o    1    0.00          0.0            -3.        
+c2-nf-p5-o    1    2.30          0.0             1.       
+ce-ne-p5-o    1    0.00          0.0            -3.        
+ce-ne-p5-o    1    2.30          0.0             1.      
+ce-nf-p5-o    1    0.00          0.0            -3.        
+ce-nf-p5-o    1    2.30          0.0             1.     
+cf-ne-p5-o    1    0.00          0.0            -3.        
+cf-ne-p5-o    1    2.30          0.0             1.    
+cf-nf-p5-o    1    0.00          0.0            -3.        
+cf-nf-p5-o    1    2.30          0.0             1.   
+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    0.00          0.0            -3.         Junmei et al, 1999
+f -c3-c3-f    1    1.20        180.0             1.         Junmei et al, 1999
+cl-c3-c3-cl   1    0.00          0.0            -3.         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          0.0            -3.         Junmei et al, 1999
+br-c3-c3-br   1    0.00        180.0             1.         Junmei et al, 1999
+h1-c3-c3-os   1    0.00          0.0            -3.         Junmei et al, 1999
+h1-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
+h1-c3-c3-oh   1    0.00          0.0            -3.         Junmei et al, 1999
+h1-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
+h1-c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
+h1-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
+h1-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
+h1-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
+h1-c3-c3-br   1    0.00          0.0            -3.         Junmei et al, 1999
+h1-c3-c3-br   1    0.55          0.0             1.         Junmei et al, 1999
+hc-c3-c3-os   1    0.00          0.0            -3.         Junmei et al, 1999
+hc-c3-c3-os   1    0.25          0.0             1.         Junmei et al, 1999
+hc-c3-c3-oh   1    0.00          0.0            -3.         Junmei et al, 1999
+hc-c3-c3-oh   1    0.25          0.0             1.         Junmei et al, 1999
+hc-c3-c3-f    1    0.00          0.0            -3.         Junmei et al, 1999
+hc-c3-c3-f    1    0.19          0.0             1.         Junmei et al, 1999
+hc-c3-c3-cl   1    0.00          0.0            -3.         Junmei et al, 1999
+hc-c3-c3-cl   1    0.25          0.0             1.         Junmei et al, 1999
+hc-c3-c3-br   1    0.00          0.0            -3.         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. 
+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-n2         1.1          180.          2.           dac guess, 9/94
+na-n2-ca-n2         1.1          180.          2.           dac, 10/94
+
+  hw  ow  0000.     0000.                                4.  flag for fast water
+
+
+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  0.2100             cp C DLM 11/2007 well depth from OPLS replacing 0.0860
+  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  0.2100             DLM 12/2007 as c1
+  ch          1.9080  0.2100             DLM 12/2007 as c1
+  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
+  cz          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          2.02    0.420              Junmei, 2010
+  i           2.15    0.50               Junmei, 2010
+
+END
+
+---------------------------------------------------------------------------------------------------------------------------
+This is an improved version of gaff 1.0. We have modified some parameters 
+according to users' feedback. We would like to thank users who provide    
+nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We 
+are in a process of developing a new generation of general amber force    
+field (gaff2). This version is a meta-version between gaff1 and gaff2.    
+!!!Suggestions/criticisms/comments are always welcome !!! 
+---------------------------------------------------------------------------
+
+Equilibrium  Sources
+SOURCE1
+Authors: Frank H. Allen, Olga Kennard and David G. Watson
+Title : Tables of Bond lengths determined by X-ray and neutron
+diffraction. Part 1. Bond lengths in organic compounds
+Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19
+
+SOURCE2
+Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
+R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G.
+Title : Molecular structures of gas-phase polyatomic molecules determined
+by spectroscopic methods
+Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619
+
+SOURCE3
+Optimized geometries at MP2/6-31G* level
+
+SOURCE4
+Optimized geometries at B3LYP/6-31G* level
+
+Bond stretching parameter format
+atom_type  force_constant   equ. length  source_ID occurrence rmsd
+xx-yy          581.1           1.288      SOURCE1     103    0.0100
+
+atom_type  force_constant   equ. angle   source_ID   occurrence   rmsd
+xx-yy-zz      35.450          103.620     SOURCE3         3      0.7078
+
+---------------------------------------------------------------------------
+Major changes from gaff.dat version 1.0
+
+1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole)
+only have cc or cd atom types (no c2). This is suggested by Gabriel
+Rocklin from UCSF. This modification improves the planarity of
+multiple-ring systems
+
+2. New van der Waals parameters have been developed for br and i atom
+types. The current parameters can well reproduce the experimental density
+data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for
+CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and
+1.84, respectively. (Junmei, unpublished result)
+
+3. New van der Waals parameters have been suggested by David Mobley for
+c1, cg and ch atom types. The justification of the changes is discussed at
+http://dx.doi.org/10.1021/ct800409d
+
+4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed
+or experimental drugs/bio-actives. Reliable bond length and bond angle
+equilibrium parameters were obtained by statistics: each bond length
+parameter must show up in at least five times and has a rmsd smaller than
+0.02 angstroms; each bond angle parameter must show up at least five times
+and has a rmsd smaller than 2.5 degrees. Those new parameters not showing
+up in old gaff were directly added into gaff 1.x; and some low-quality
+gaff parameters which show up less than five times or have large rmsd
+values (>0.02 angstroms for bond length and >5 degrees for bond angles)
+were replaced with those newly generated. Here are the numbers:
+
+Bond length: 59 low quality parameters were replaced and 56 new parameters
+were introduced.
+
+Bond angle:  437 low quality parameters were replaced and 618 new
+parameters were introduced.
+
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+