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17
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1 AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end
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2 c 12.01 0.616 Sp2 C carbonyl group
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3 c1 12.01 0.360 Sp C
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4 c2 12.01 0.360 Sp2 C
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5 c3 12.01 0.878 Sp3 C
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6 ca 12.01 0.360 Sp2 C in pure aromatic systems
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7 cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys.
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8 cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp
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9 cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems
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10 cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc
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11 ce 12.01 0.360 Inner Sp2 carbons in conjugated systems
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12 cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce
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13 cg 12.01 0.360 Inner Sp carbons in conjugated systems
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14 ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg
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15 cx 12.01 0.360 Sp3 carbons in triangle systems
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16 cy 12.01 0.360 Sp3 carbons in square systems
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17 cu 12.01 0.360 Sp2 carbons in triangle systems
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18 cv 12.01 0.360 Sp2 carbons in square systems
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19 cz 12.01 0.360 Sp2 carbon in guanidine group
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20 h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group
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21 h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group
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22 h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group
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23 h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group
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24 h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group
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25 ha 1.008 0.135 H bonded to aromatic carbon
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26 hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group
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27 hn 1.008 0.161 H bonded to nitrogen atoms
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28 ho 1.008 0.135 Hydroxyl group
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29 hp 1.008 0.135 H bonded to phosphate
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30 hs 1.008 0.135 Hydrogen bonded to sulphur
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31 hw 1.008 0.135 Hydrogen in water
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32 hx 1.008 0.135 H bonded to C next to positively charged group
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33 f 19.00 0.320 Fluorine
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34 cl 35.45 1.910 Chlorine
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35 br 79.90 2.880 Bromine
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36 i 126.9 4.690 Iodine
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37 n 14.01 0.530 Sp2 nitrogen in amide groups
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38 n1 14.01 0.530 Sp N
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39 n2 14.01 0.530 aliphatic Sp2 N with two connected atoms
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40 n3 14.01 0.530 Sp3 N with three connected atoms
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41 n4 14.01 0.530 Sp3 N with four connected atoms
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42 na 14.01 0.530 Sp2 N with three connected atoms
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43 nb 14.01 0.530 Sp2 N in pure aromatic systems
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44 nc 14.01 0.530 Sp2 N in non-pure aromatic systems
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45 nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc
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46 ne 14.01 0.530 Inner Sp2 N in conjugated systems
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47 nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne
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48 nh 14.01 0.530 Amine N connected one or more aromatic rings
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49 no 14.01 0.530 Nitro N
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50 o 16.00 0.434 Oxygen with one connected atom
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51 oh 16.00 0.465 Oxygen in hydroxyl group
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52 os 16.00 0.465 Ether and ester oxygen
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53 ow 16.00 0.465 Oxygen in water
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54 p2 30.97 1.538 Phosphate with two connected atoms
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55 p3 30.97 1.538 Phosphate with three connected atoms, such as PH3
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56 p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2
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57 p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3
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58 pb 30.97 1.538 Sp2 P in pure aromatic systems
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59 pc 30.97 1.538 Sp2 P in non-pure aromatic systems
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60 pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc
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61 pe 30.97 1.538 Inner Sp2 P in conjugated systems
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62 pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe
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63 px 30.97 1.538 Special p4 in conjugated systems
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64 py 30.97 1.538 Special p5 in conjugated systems
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65 s 32.06 2.900 S with one connected atom
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66 s2 32.06 2.900 S with two connected atom, involved at least one double bond
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67 s4 32.06 2.900 S with three connected atoms
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68 s6 32.06 2.900 S with four connected atoms
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69 sh 32.06 2.900 Sp3 S connected with hydrogen
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70 ss 32.06 2.900 Sp3 S in thio-ester and thio-ether
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71 sx 32.06 2.900 Special s4 in conjugated systems
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72 sy 32.06 2.900 Special s6 in conjugated systems
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73
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74 hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss
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75 ow-hw 553.0 0.9572 TIP3P_Water 1
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76 br-br 123.2 2.5420 SOURCE1 4 0.0000
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77 br-c1 352.7 1.7870 SOURCE2 4 0.0024
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78 br-c2 278.7 1.8830 SOURCE1 31 0.0000
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79 br-c 240.3 1.9460 SOURCE2 2 0.0285
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80 br-c3 229.5 1.9660 SOURCE1 100 0.0000
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81 br-ca 269.6 1.8970 SOURCE1 127 0.0058
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82 br-cc 277.6 1.8847 SOURCE4 39 0.0068
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83 br-cx 261.4 1.9100 SOURCE1 8 0.0000
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84 br-i 142.4 2.6710 SOURCE1 2 0.0245
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85 br-n1 330.4 1.8600 SOUECE3 1
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86 br-n2 219.0 2.0380 SOURCE3 5 0.1082
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87 br-n 320.2 1.8730 SOURCE3 4 0.0046
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88 br-n3 265.9 1.9520 SOURCE3 2 0.0000
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89 br-n4 282.4 1.9260 SOURCE3 3 0.0013
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90 br-na 237.3 2.0020 SOURCE3 7 0.2156
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91 br-nh 270.9 1.9440 SOURCE3 1 0.0000
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92 br-no 191.0 2.1010 SOURCE3 1 0.0000
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93 br-o 278.9 1.8000 SOUECE3 1
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94 br-oh 237.2 1.8660 SOURCE3 1 0.0000
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95 br-os 225.6 1.8870 SOURCE3 2 0.0000
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96 br-p2 174.3 2.2100 SOURCE3 9 0.0510
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97 br-p3 167.0 2.2310 SOURCE3 3 0.0101
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98 br-p4 188.8 2.1710 SOUECE3 1
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99 br-p5 179.3 2.1960 SOURCE3 3 0.0099
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100 br-s 170.6 2.2200 SOUECE3 1
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101 br-s4 134.3 2.3410 SOURCE3 1 0.0000
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102 br-s6 172.7 2.2140 SOURCE3 3 0.0443
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103 br-sh 174.4 2.2090 SOURCE3 1 0.0000
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104 br-ss 176.6 2.2030 SOURCE3 3 0.0035
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105 c1-c1 986.2 1.1810 SOURCE1 265 0.0031
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106 c1-c2 625.0 1.3070 SOURCE1 18 0.0000
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107 c1-c3 368.3 1.4700 SOURCE1 215 0.0017
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108 c1-ca 404.1 1.4400 SOUECE3 1
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109 c1-ce 607.4 1.3153 SOURCE4 6 0.0086
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110 c1-cg 845.8 1.2220 SOURCE3 22 0.0101
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111 c1-ch 845.8 1.2220 SOURCE3 22 same_as_c1-cg
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112 c1-cl 419.7 1.6310 SOURCE2 6 0.0050
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113 c1-cx 399.1 1.4440 SOURCE1 38 0.0000
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114 c1-f 469.4 1.2700 SOURCE2 2 0.0085
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115 c1-ha 375.9 1.0660 SOURCE3 63 0.0035
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116 c1-hc 385.6 1.0600 SOUECE3 1
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117 c1-i 318.8 1.9890 SOURCE2 4 0.0032
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118 c1-n1 1014.5 1.1380 SOURCE1 170 0.0055
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119 c1-n2 769.8 1.2100 SOURCE3 5 0.0115
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120 c1-n3 409.8 1.3920 SOURCE2 1 0.0000
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121 c1-n4 378.2 1.4170 SOURCE3 3 0.0032
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122 c1-n 503.0 1.3300 SOUECE3 1
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123 c1-na 452.0 1.3620 SOURCE3 8 0.0034
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124 c1-ne 803.3 1.1986 SOURCE4 10 0.0088
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125 c1-nf 803.3 1.1986 SOURCE4 10 same_as_c1-ne
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126 c1-nh 485.0 1.3408 SOURCE4 11 0.0037
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127 c1-no 393.0 1.4050 SOURCE3 3 0.0005
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128 c1-o 777.0 1.1660 SOURCE2 9 0.0052
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129 c1-oh 435.6 1.3260 SOURCE3 1 0.0000
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130 c1-os 437.1 1.3250 SOURCE3 3 0.0148
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131 c1-p2 289.3 1.7700 SOUECE3 1
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132 c1-p3 275.1 1.7900 SOUECE3 1
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133 c1-p4 275.1 1.7900 SOUECE3 1
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134 c1-p5 302.2 1.7530 SOURCE3 2 0.0000
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135 c1-s2 410.0 1.5950 SOURCE3 1 0.0000
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136 c1-s 371.8 1.6300 SOURCE1 14 0.0000
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137 c1-s4 272.9 1.7460 SOURCE3 2 0.0000
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138 c1-s6 290.4 1.7220 SOURCE3 2 0.0000
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139 c1-sh 324.5 1.6800 SOUECE3 1
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140 c1-ss 325.4 1.6790 SOURCE1 10 0.0000
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141 c2-c2 589.7 1.3240 SOURCE1 974 0.0096
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142 c2-c3 328.3 1.5080 SOURCE1 2536 0.0021
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143 c2-ca 357.2 1.4800 SOUECE3 1
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144 c2-cc 522.6 1.3600 SOURCE1 771 0.0185
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145 c2-cd 522.6 1.3600 SOURCE1 771 0.0185
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146 c2-ce 560.5 1.3390 SOURCE3 62 0.0128
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147 c2-cf 560.5 1.3390 SOURCE3 62 same_as_c2-ce
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148 c2-cl 328.8 1.7220 SOURCE1 163 0.0098
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149 c2-cu 573.9 1.3320 SOURCE2 1 0.0000
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150 c2-cx 353.3 1.4836 SOURCE4 26 0.0064
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151 c2-cy 331.7 1.5046 SOURCE4 9 0.0053
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152 c2-f 368.7 1.3400 SOURCE1 34 0.0000
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153 c2-h4 348.6 1.0840 SOURCE3 40 0.0058
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154 c2-h5 338.0 1.0915 SOURCE4 42 0.0017
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155 c2-ha 344.3 1.0870 SOURCE3 797 0.0046
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156 c2-hc 344.3 1.0870 SOURCE3 789 0.0046
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157 c2-hx 350.1 1.0830 SOURCE3 3 0.0008
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158 c2-i 223.2 2.1530 SOURCE3 2 0.0000
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159 c2-n1 546.0 1.3060 SOURCE3 4 0.0161
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160 c2-n2 581.1 1.2880 SOURCE1 103 0.0100
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161 c2-n3 486.3 1.3400 SOUECE3 1
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162 c2-n 390.5 1.4070 SOURCE3 9 0.0124
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163 c2-n4 309.1 1.4820 SOURCE3 5 0.0064
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164 c2-na 411.1 1.3910 SOURCE3 31 0.0289
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165 c2-nc 533.0 1.3130 SOURCE1 99 0.0095
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166 c2-nd 533.0 1.3130 SOURCE1 99 same_as_c2-nc
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167 c2-ne 597.7 1.2800 SOURCE3 37 0.0110
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168 c2-nf 597.7 1.2800 SOURCE3 37 same_as_c2-ne
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169 c2-nh 462.6 1.3550 SOURCE3 38 0.0413
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170 c2-no 345.6 1.4457 SOURCE4 7 0.0087
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171 c2-o 623.6 1.2244 SOURCE4 15 0.0036
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172 c2-oh 425.4 1.3330 SOURCE1 53 0.0000
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173 c2-os 392.6 1.3570 SOURCE1 315 0.0097
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174 c2-p2 375.9 1.6700 SOURCE3 62 0.0147
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175 c2-p3 246.6 1.8340 SOURCE3 5 0.0042
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176 c2-p4 254.0 1.8220 SOUECE3 1
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177 c2-p5 228.2 1.8658 SOURCE4 5 0.0025
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178 c2-pe 355.3 1.6910 SOURCE3 52 0.0542
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179 c2-pf 355.3 1.6910 SOURCE3 52 same_as_c2-pe
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180 c2-s2 393.1 1.6100 SOURCE2 1 0.0000
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181 c2-s 281.5 1.7340 SOURCE3 4 0.0034
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182 c2-s4 263.2 1.7600 SOUECE3 1
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183 c2-s6 263.2 1.7600 SOUECE3 1
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184 c2-sh 252.0 1.7771 SOURCE4 5 0.0037
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185 c2-ss 280.0 1.7360 SOURCE1 209 0.0155
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186 c3-c3 303.1 1.5350 SOURCE1 14664 0.0048
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187 c3-ca 323.5 1.5130 SOURCE1 1813 0.0000
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188 c3-cc 337.3 1.4990 SOURCE3 50 0.0096
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189 c3-cd 337.3 1.4990 SOURCE3 50 0.0096
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190 c3-ce 331.3 1.5050 SOURCE3 9 0.0024
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191 c3-cf 331.3 1.5050 SOURCE3 9 same_as_c3-ce
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192 c3-cl 279.0 1.7860 SOURCE1 267 0.0194
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193 c3-cu 359.4 1.4780 SOURCE1 7 0.0000
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194 c3-cv 347.6 1.4890 SOURCE1 11 0.0000
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195 c3-cx 322.5 1.5140 SOURCE1 712 0.0045
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196 c3-cy 308.5 1.5290 SOURCE1 376 0.0000
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197 c3-f 363.8 1.3440 SOURCE1 617 0.0281
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198 c3-h1 335.9 1.0930 SOURCE3 2175 0.0082
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199 c3-h2 326.4 1.1000 SOURCE3 66 0.0280
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200 c3-h3 333.4 1.0948 SOURCE4 25 0.0026
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201 c3-hc 337.3 1.0920 SOURCE3 2815 0.0059
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202 c3-hx 338.7 1.0910 SOURCE3 146 0.0066
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203 c3-i 219.1 2.1620 SOURCE1 15 0.0000
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204 c3-n1 325.1 1.4700 SOURCE3 0
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205 c3-n2 313.8 1.4770 SOURCE1 129 0.0138
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206 c3-n 330.6 1.4600 SOURCE1 187 0.0079
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207 c3-n3 320.6 1.4700 SOURCE1 1678 0.0017
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208 c3-n4 293.6 1.4990 SOURCE1 1370 0.0000
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209 c3-na 334.7 1.4560 SOURCE3 23 0.0119
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210 c3-nc 334.7 1.4560 SOURCE3 9 0.0109
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211 c3-nd 334.7 1.4560 SOURCE3 9 same_as_c3-nc
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212 c3-nh 332.7 1.4580 SOURCE3 27 0.0085
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213 c3-no 265.4 1.5330 SOURCE1 83 0.0212
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214 c3-o 449.9 1.3165 SOURCE4 8 0.0193
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215 c3-oh 314.1 1.4260 SOURCE1 914 0.0129
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216 c3-os 301.5 1.4390 SOURCE1 3123 0.0126
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217 c3-p2 234.3 1.8550 SOURCE3 9 0.0125
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218 c3-p3 240.6 1.8440 SOURCE3 109 0.0107
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219 c3-p4 247.2 1.8330 SOURCE3 29 0.0138
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220 c3-p5 259.7 1.8130 SOURCE1 84 0.0000
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221 c3-px 252.7 1.8240 SOURCE3 28 0.0098
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222 c3-py 259.7 1.8130 SOURCE3 13 0.0163
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223 c3-s 212.9 1.8450 SOURCE3 4 0.0185
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224 c3-s4 233.8 1.8070 SOURCE1 139 0.0023
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225 c3-s6 254.0 1.7740 SOURCE1 118 0.0103
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226 c3-sh 225.3 1.8220 SOURCE3 12 0.0051
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227 c3-ss 225.8 1.8210 SOURCE1 358 0.0075
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228 c3-sx 232.6 1.8090 SOURCE3 30 0.0067
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229 c3-sy 248.9 1.7820 SOURCE3 31 0.0039
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230 ca-ca 478.4 1.3870 SOURCE1 6228 0.0147
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231 ca-cc 411.7 1.4340 SOURCE1 80 0.0000
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232 ca-cd 411.7 1.4340 SOURCE1 80 0.0000
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233 ca-ce 366.0 1.4720 SOURCE1 71 0.0030
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234 ca-cf 366.0 1.4720 SOURCE1 71 0.0030
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235 ca-cg 406.6 1.4380 SOURCE1 71 0.0045
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236 ca-ch 406.6 1.4380 SOURCE1 71 0.0045
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237 ca-cl 322.8 1.7290 SOURCE1 704 0.0095
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238 ca-cp 466.1 1.3950 SOURCE3 14 0.0110
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239 ca-cq 457.4 1.4009 SOURCE4 14 0.0058
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240 ca-cx 350.8 1.4860 SOURCE1 98 0.0118
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241 ca-cy 323.0 1.5135 SOURCE4 8 0.0043
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242 ca-f 363.8 1.3440 SOURCE1 205 0.0089
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243 ca-h4 342.9 1.0880 SOURCE3 57 0.0026
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244 ca-h5 347.2 1.0850 SOURCE3 15 0.0048
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245 ca-ha 344.3 1.0870 SOURCE3 1496 0.0045
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246 ca-i 252.4 2.0950 SOURCE1 51 0.0000
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247 ca-n1 398.1 1.4000 SOURCE3 0
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248 ca-n2 551.6 1.3030 SOURCE4 7 0.0058
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249 ca-n 372.3 1.4220 SOURCE3 9 0.0098
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250 ca-n4 325.6 1.4650 SOURCE1 23 0.0000
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251 ca-na 470.3 1.3500 SOURCE1 150 0.0103
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252 ca-nb 483.1 1.3420 SOURCE3 104 0.0076
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253 ca-nc 492.9 1.3360 SOURCE1 1826 0.0020
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254 ca-nd 492.9 1.3360 SOURCE1 1826 0.0020
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255 ca-ne 361.8 1.4310 SOURCE1 52 0.0000
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256 ca-nf 361.8 1.4310 SOURCE1 52 0.0000
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257 ca-nh 449.0 1.3640 SOURCE1 137 0.0085
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258 ca-no 322.6 1.4680 SOURCE1 556 0.0000
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259 ca-o 610.0 1.2304 SOURCE4 5 0.0026
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260 ca-oh 386.1 1.3620 SOURCE1 551 0.0000
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261 ca-os 372.4 1.3730 SOURCE1 1092 0.0071
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262 ca-p2 243.0 1.8400 SOUECE3 1
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263 ca-p3 252.7 1.8240 SOURCE1 145 0.0187
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264 ca-p4 264.3 1.8060 SOUECE3 1
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265 ca-p5 271.6 1.7950 SOURCE1 571 0.0028
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266 ca-pe 249.6 1.8290 SOURCE3 10 0.0042
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267 ca-pf 249.6 1.8290 SOURCE3 10 0.0042
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268 ca-px 252.1 1.8250 SOURCE3 5 0.0168
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269 ca-py 268.3 1.7999 SOURCE4 5 0.0072
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270 ca-s 277.9 1.7390 SOURCE3 2 0.0000
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271 ca-s4 245.2 1.7880 SOURCE1 51 0.0048
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272 ca-s6 263.9 1.7590 SOURCE1 229 0.0036
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273 ca-sh 251.3 1.7783 SOURCE4 12 0.0041
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274 ca-ss 256.6 1.7700 SOURCE1 297 0.0041
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275 ca-sx 223.5 1.8252 SOURCE4 24 0.0032
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|
|
276 ca-sy 247.7 1.7840 SOURCE3 13 0.0094
|
|
|
277 c -c1 379.8 1.4600 SOUECE3 1
|
|
|
278 c -c2 449.9 1.4060 SOURCE3 2 0.0370
|
|
|
279 c -c 290.1 1.5500 SOURCE1 31 0.0100
|
|
|
280 c -c3 328.3 1.5080 SOURCE1 2949 0.0060
|
|
|
281 c -ca 349.7 1.4870 SOURCE1 480 0.0055
|
|
|
282 c -cc 377.4 1.4620 SOURCE3 132 0.0210
|
|
|
283 cc-cc 418.3 1.4290 SOURCE1 740 0.0069
|
|
|
284 cc-cd 504.0 1.3710 SOURCE3 523 0.0217
|
|
|
285 cc-ce 391.4 1.4502 SOURCE4 157 0.0098
|
|
|
286 cc-cf 521.7 1.3605 SOURCE4 27 0.0086
|
|
|
287 cc-cg 420.9 1.4270 SOURCE1 560 0.0000
|
|
|
288 cc-ch 420.9 1.4270 SOURCE1 560 0.0000
|
|
|
289 cc-cl 317.1 1.7359 SOURCE4 55 0.0078
|
|
|
290 cc-cx 369.3 1.4691 SOURCE4 18 0.0037
|
|
|
291 c -cd 377.4 1.4620 SOURCE3 132 0.0210
|
|
|
292 c -ce 363.8 1.4740 SOURCE1 601 0.0105
|
|
|
293 c -cf 363.8 1.4740 SOURCE1 601 0.0105
|
|
|
294 cc-f 368.6 1.3401 SOURCE4 24 0.0034
|
|
|
295 c -cg 389.3 1.4520 SOURCE3 2 0.0000
|
|
|
296 c -ch 389.3 1.4520 SOURCE3 2 same_as_c-cg
|
|
|
297 cc-h4 350.1 1.0830 SOURCE3 599 0.0037
|
|
|
298 cc-h5 356.0 1.0790 SOURCE3 40 0.0051
|
|
|
299 cc-ha 347.2 1.0850 SOURCE3 740 0.0039
|
|
|
300 c -cl 293.5 1.7660 SOURCE3 6 0.0250
|
|
|
301 cc-n2 572.5 1.2923 SOURCE4 61 0.0067
|
|
|
302 cc-n 426.0 1.3800 SOURCE3 56 0.0109
|
|
|
303 cc-n4 299.0 1.4930 SOURCE4 7 0.0148
|
|
|
304 cc-na 438.8 1.3710 SOURCE3 440 0.0144
|
|
|
305 cc-nc 431.6 1.3760 SOURCE1 88 0.0000
|
|
|
306 cc-nd 494.6 1.3350 SOURCE3 203 0.0239
|
|
|
307 cc-ne 427.4 1.3790 SOURCE4 30 0.0126
|
|
|
308 cc-nf 580.1 1.2885 SOURCE4 10 0.0112
|
|
|
309 cc-nh 449.0 1.3640 SOURCE3 6 0.0040
|
|
|
310 cc-no 367.4 1.4262 SOURCE4 133 0.0061
|
|
|
311 cc-oh 411.8 1.3427 SOURCE4 64 0.0073
|
|
|
312 cc-os 376.1 1.3700 SOURCE3 86 0.0192
|
|
|
313 cc-pd 318.2 1.7330 SOURCE3 84 0.0161
|
|
|
314 cc-sh 257.9 1.7681 SOURCE4 8 0.0027
|
|
|
315 cc-ss 279.3 1.7370 SOURCE3 52 0.0194
|
|
|
316 cc-sx 231.3 1.8113 SOURCE4 16 0.0050
|
|
|
317 cc-sy 245.7 1.7872 SOURCE4 33 0.0105
|
|
|
318 c -cu 441.4 1.4120 SOURCE2 1 0.0000
|
|
|
319 c -cx 350.8 1.4860 SOURCE1 105 0.0000
|
|
|
320 c -cy 308.5 1.5290 SOURCE1 18 0.0000
|
|
|
321 cd-cd 418.3 1.4290 SOURCE1 740 0.0069
|
|
|
322 cd-ce 504.8 1.3705 SOURCE4 43 0.0138
|
|
|
323 cd-cf 381.8 1.4583 SOURCE4 92 0.0079
|
|
|
324 cd-cg 420.9 1.4270 SOURCE1 560 0.0000
|
|
|
325 cd-ch 420.9 1.4270 SOURCE1 560 0.0000
|
|
|
326 cd-cl 317.3 1.7356 SOURCE4 11 0.0080
|
|
|
327 cd-cx 358.6 1.4787 SOURCE4 6 0.0029
|
|
|
328 cd-cy 330.9 1.5054 SOURCE4 10 0.0008
|
|
|
329 cd-h4 350.1 1.0830 SOURCE3 599 0.0037
|
|
|
330 cd-h5 356.0 1.0790 SOURCE3 40 0.0051
|
|
|
331 cd-ha 347.2 1.0850 SOURCE3 740 0.0039
|
|
|
332 cd-n2 577.7 1.2897 SOURCE4 20 0.0086
|
|
|
333 cd-n 426.0 1.3800 SOURCE3 56 0.0109
|
|
|
334 cd-na 438.8 1.3710 SOURCE3 440 0.0144
|
|
|
335 cd-nc 494.6 1.3350 SOURCE3 203 0.0239
|
|
|
336 cd-nd 431.6 1.3760 SOURCE1 88 0.0000
|
|
|
337 cd-ne 554.1 1.3017 SOURCE4 13 0.0118
|
|
|
338 cd-nh 449.0 1.3640 SOURCE3 6 0.0040
|
|
|
339 cd-oh 404.7 1.3479 SOURCE4 57 0.0063
|
|
|
340 cd-os 376.1 1.3700 SOURCE3 86 0.0192
|
|
|
341 cd-pc 318.2 1.7330 SOURCE3 84 same_as_cc-pd
|
|
|
342 cd-ss 279.3 1.7370 SOURCE3 52 0.0194
|
|
|
343 cd-sy 251.7 1.7777 SOURCE4 22 0.0034
|
|
|
344 ce-ce 390.5 1.4510 SOURCE1 66 0.0060
|
|
|
345 ce-cf 562.4 1.3380 SOURCE1 543 0.0045
|
|
|
346 ce-cg 415.6 1.4310 SOURCE1 22 0.0000
|
|
|
347 ce-ch 415.6 1.4310 SOURCE1 22 0.0000
|
|
|
348 ce-cl 292.6 1.7671 SOURCE4 24 0.0062
|
|
|
349 ce-cx 337.0 1.4993 SOURCE4 5 0.0066
|
|
|
350 ce-cy 323.0 1.5135 SOURCE4 17 0.0024
|
|
|
351 ce-h4 337.8 1.0916 SOURCE4 125 0.0033
|
|
|
352 ce-ha 341.5 1.0890 SOURCE3 55 0.0056
|
|
|
353 ce-n1 540.3 1.3090 SOURCE4 10 0.0027
|
|
|
354 ce-n2 599.8 1.2790 SOURCE1 75 0.0000
|
|
|
355 ce-n 369.2 1.4246 SOURCE4 130 0.0066
|
|
|
356 ce-na 373.8 1.4207 SOURCE4 5 0.0051
|
|
|
357 ce-ne 381.8 1.4140 SOURCE3 7 0.0103
|
|
|
358 ce-nf 571.9 1.2926 SOURCE4 15 0.0042
|
|
|
359 ce-nh 410.8 1.3912 SOURCE4 148 0.0104
|
|
|
360 ce-oh 395.9 1.3545 SOURCE4 23 0.0100
|
|
|
361 ce-os 370.6 1.3745 SOURCE4 39 0.0077
|
|
|
362 ce-p2 259.1 1.8140 SOUECE3 1
|
|
|
363 ce-pe 256.5 1.8180 SOURCE3 8 0.0108
|
|
|
364 ce-px 254.6 1.8210 SOURCE3 6 0.0046
|
|
|
365 ce-py 272.3 1.7940 SOURCE3 5 0.0045
|
|
|
366 ce-s 324.5 1.6800 SOUECE3 1
|
|
|
367 ce-ss 243.6 1.7906 SOURCE4 10 0.0064
|
|
|
368 ce-sx 239.7 1.7970 SOURCE3 5 0.0082
|
|
|
369 ce-sy 248.9 1.7820 SOURCE3 5 0.0114
|
|
|
370 c -f 387.9 1.3250 SOURCE2 6 0.0147
|
|
|
371 cf-cf 390.5 1.4510 SOURCE1 66 0.0060
|
|
|
372 cf-cg 415.6 1.4310 SOURCE1 22 0.0000
|
|
|
373 cf-ch 415.6 1.4310 SOURCE1 22 0.0000
|
|
|
374 cf-h4 334.5 1.0940 SOURCE4 19 0.0019
|
|
|
375 cf-ha 341.5 1.0890 SOURCE3 55 0.0056
|
|
|
376 cf-n1 522.2 1.3190 SOURCE3 3 0.0121
|
|
|
377 cf-n2 599.8 1.2790 SOURCE1 75 same_as_ce-n2
|
|
|
378 cf-n 362.6 1.4303 SOURCE4 6 0.0082
|
|
|
379 cf-ne 575.1 1.2910 SOURCE4 27 0.0083
|
|
|
380 cf-nf 381.8 1.4140 SOURCE3 7 same_as_ce-ne
|
|
|
381 cf-nh 423.0 1.3822 SOURCE4 20 0.0102
|
|
|
382 cf-oh 414.4 1.3408 SOURCE4 14 0.0084
|
|
|
383 cf-os 387.2 1.3612 SOURCE4 6 0.0111
|
|
|
384 cf-p2 259.1 1.8140 SOUECE3 1 same_as_ce-p2
|
|
|
385 cf-pf 256.5 1.8180 SOURCE3 8 same_as_ce-pe
|
|
|
386 cf-px 254.6 1.8210 SOURCE3 6 same_as_ce-px
|
|
|
387 cf-py 272.3 1.7940 SOURCE3 5 same_as_ce-py
|
|
|
388 cf-s 324.5 1.6800 SOUECE3 1 same_as_ce-s
|
|
|
389 cf-sx 239.7 1.7970 SOURCE3 5 same_as_ce-sx
|
|
|
390 cf-sy 248.9 1.7820 SOURCE3 5 same_as_ce-sy
|
|
|
391 cg-cg 494.2 1.3770 SOURCE1 42 0.0000
|
|
|
392 cg-ch 949.5 1.1910 SOURCE1 80 0.0015
|
|
|
393 cg-n1 994.7 1.1430 SOURCE1 316 0.0018
|
|
|
394 cg-ne 509.5 1.3262 SOURCE4 17 0.0009
|
|
|
395 cg-pe 429.8 1.6210 SOURCE3 11 0.2008
|
|
|
396 c -h4 310.5 1.1123 SOURCE4 125 0.0023
|
|
|
397 c -h5 319.4 1.1053 SOURCE4 42 0.0028
|
|
|
398 c -ha 325.1 1.1010 SOURCE3 53 0.0102
|
|
|
399 ch-ch 494.2 1.3770 SOURCE1 42 0.0000
|
|
|
400 ch-n1 994.7 1.1430 SOURCE1 316 0.0018
|
|
|
401 ch-nf 509.5 1.3262 SOURCE4 17 same_as_cg-ne
|
|
|
402 ch-pf 429.8 1.6210 SOURCE3 11 same_as_cg-pe
|
|
|
403 c -i 198.9 2.2090 SOURCE3 4 0.0365
|
|
|
404 cl-cl 143.3 2.2670 SOURCE1 2 0.0395
|
|
|
405 cl-cx 301.8 1.7550 SOURCE1 64 0.0000
|
|
|
406 cl-cy 292.0 1.7680 SOURCE2 2 0.0070
|
|
|
407 cl-f 298.6 1.6480 SOURCE2 2 0.0500
|
|
|
408 cl-i 163.5 2.5500 SOURCE1 6 0.0893
|
|
|
409 cl-n1 431.6 1.6300 SOUECE3 1
|
|
|
410 cl-n2 263.4 1.8190 SOURCE3 6 0.1020
|
|
|
411 cl-n3 290.4 1.7800 SOURCE4 5 0.0021
|
|
|
412 cl-n 344.2 1.7140 SOURCE4 5 0.0005
|
|
|
413 cl-n4 311.1 1.7530 SOURCE3 4 0.0098
|
|
|
414 cl-na 253.2 1.8350 SOURCE3 7 0.2083
|
|
|
415 cl-nh 303.2 1.7630 SOURCE3 1 0.0000
|
|
|
416 cl-no 250.1 1.8400 SOURCE2 1 0.0000
|
|
|
417 cl-o 557.6 1.4830 SOURCE3 4 0.0000
|
|
|
418 cl-oh 309.7 1.6900 SOURCE2 1 0.0000
|
|
|
419 cl-os 278.8 1.7300 SOURCE3 4 0.0000
|
|
|
420 cl-p2 217.5 2.0700 SOURCE3 6 0.0108
|
|
|
421 cl-p3 249.4 2.0080 SOURCE1 111 0.0000
|
|
|
422 cl-p4 249.4 2.0080 SOURCE1 111 0.0000
|
|
|
423 cl-p5 249.4 2.0080 SOURCE1 111 0.0000
|
|
|
424 cl-pb 255.6 1.9970 SOURCE1 46 0.0000
|
|
|
425 cl-s 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
426 cl-s2 172.7 2.1610 SOURCE2 1 0.0000
|
|
|
427 cl-s4 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
428 cl-s6 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
429 cl-sh 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
430 cl-ss 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
431 cl-sx 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
432 cl-sy 208.7 2.0720 SOURCE1 6 0.0000
|
|
|
433 c -n2 374.6 1.4200 SOUECE3 1
|
|
|
434 c -n4 255.5 1.5460 SOURCE3 4 0.0388
|
|
|
435 c -n 478.2 1.3450 SOURCE1 1235 0.0215
|
|
|
436 c -nc 428.3 1.3784 SOURCE4 70 0.0128
|
|
|
437 c -nd 391.2 1.4064 SOURCE4 54 0.0130
|
|
|
438 c -ne 408.6 1.3929 SOURCE4 47 0.0136
|
|
|
439 c -nf 404.8 1.3958 SOURCE4 5 0.0122
|
|
|
440 c -no 260.1 1.5400 SOUECE3 1
|
|
|
441 c -o 648.0 1.2140 SOURCE1 3682 0.0165
|
|
|
442 c -oh 466.4 1.3060 SOURCE1 271 0.0041
|
|
|
443 c -os 411.3 1.3430 SOURCE1 1044 0.0171
|
|
|
444 c -p2 210.3 1.9000 SOUECE3 1
|
|
|
445 c -p3 219.0 1.8830 SOURCE3 6 0.0129
|
|
|
446 c -p4 220.6 1.8800 SOUECE3 1
|
|
|
447 c -p5 219.8 1.8815 SOURCE4 11 0.0078
|
|
|
448 cp-cp 346.5 1.4900 SOURCE1 242 0.0010
|
|
|
449 cp-cq 419.3 1.4282 SOURCE4 7 0.0034
|
|
|
450 c -pe 204.9 1.9110 SOURCE3 3 0.0025
|
|
|
451 c -pf 204.9 1.9110 SOURCE3 3 same_as_c-pe
|
|
|
452 cp-na 420.5 1.3840 SOURCE4 7 0.0181
|
|
|
453 cp-nb 486.7 1.3398 SOURCE4 70 0.0062
|
|
|
454 c -px 208.3 1.9040 SOURCE3 1 0.0000
|
|
|
455 c -py 227.6 1.8670 SOURCE3 6 0.0199
|
|
|
456 cq-cq 346.5 1.4900 SOURCE1 242 0.0010
|
|
|
457 c -s 328.9 1.6750 SOURCE1 401 0.0128
|
|
|
458 c -s4 200.4 1.8700 SOUECE3 1
|
|
|
459 c -s6 200.4 1.8700 SOUECE3 1
|
|
|
460 c -sh 249.6 1.7810 SOURCE3 6 0.0171
|
|
|
461 c -ss 261.9 1.7620 SOURCE1 20 0.0000
|
|
|
462 c -sx 193.3 1.8850 SOURCE3 5 0.0088
|
|
|
463 c -sy 202.8 1.8650 SOURCE3 5 0.0085
|
|
|
464 cu-cu 653.7 1.2940 SOURCE1 10 0.0000
|
|
|
465 cu-cx 327.3 1.5090 SOURCE1 20 0.0000
|
|
|
466 cu-ha 353.0 1.0810 SOURCE2 3 0.0111
|
|
|
467 cv-cv 568.1 1.3350 SOURCE1 25 0.0000
|
|
|
468 cv-cy 323.5 1.5130 SOURCE1 50 0.0000
|
|
|
469 cv-ha 344.3 1.0870 SOURCE3 2 0.0000
|
|
|
470 cx-cv 328.3 1.5080 SOURCE1 2536 as
|
|
|
471 cx-cx 337.3 1.4990 SOURCE1 1204 0.0183
|
|
|
472 cx-cy 321.5 1.5150 SOURCE3 2 0.0000
|
|
|
473 cx-f 347.2 1.3580 SOURCE2 3 0.0050
|
|
|
474 cx-h1 344.3 1.0870 SOURCE3 10 0.0017
|
|
|
475 cx-h2 350.1 1.0830 SOURCE3 2 0.0000
|
|
|
476 cx-hc 345.8 1.0860 SOURCE3 44 0.0011
|
|
|
477 cx-hx 347.2 1.0850 SOURCE4 5 0.0002
|
|
|
478 cx-n2 309.1 1.4820 SOURCE3 2 0.0000
|
|
|
479 cx-n3 318.7 1.4720 SOURCE1 134 0.0000
|
|
|
480 cx-n 350.6 1.4411 SOURCE4 11 0.0092
|
|
|
481 cx-na 329.0 1.4616 SOURCE4 11 0.0016
|
|
|
482 cx-nh 336.7 1.4541 SOURCE4 83 0.0076
|
|
|
483 cx-oh 387.4 1.3610 SOURCE3 3 0.0018
|
|
|
484 cx-os 320.1 1.4200 SOURCE3 7 0.0222
|
|
|
485 cx-p3 227.6 1.8670 SOURCE2 1 0.0000
|
|
|
486 cx-s4 225.3 1.8220 SOURCE2 1 0.0000
|
|
|
487 cx-s6 283.7 1.7310 SOURCE2 1 0.0000
|
|
|
488 cx-ss 229.2 1.8150 SOURCE2 1 0.0000
|
|
|
489 cy-cy 286.8 1.5540 SOURCE1 742 0.0041
|
|
|
490 cy-f 355.5 1.3509 SOURCE4 8 0.0047
|
|
|
491 cy-h1 330.4 1.0970 SOURCE3 17 0.0058
|
|
|
492 cy-h2 335.8 1.0931 SOURCE4 80 0.0019
|
|
|
493 cy-hc 334.5 1.0940 SOURCE3 63 0.0014
|
|
|
494 cy-n 321.3 1.4693 SOURCE4 250 0.0102
|
|
|
495 cy-n3 307.2 1.4840 SOURCE1 21 0.0000
|
|
|
496 cy-oh 325.2 1.4150 SOURCE3 2 0.0000
|
|
|
497 cy-os 308.6 1.4316 SOURCE4 23 0.0136
|
|
|
498 cy-s6 209.6 1.8514 SOURCE4 9 0.0166
|
|
|
499 cy-ss 211.3 1.8481 SOURCE4 78 0.0080
|
|
|
500 cz-nh 487.8 1.3391 SOURCE4 32 0.0045
|
|
|
501 f -n1 375.7 1.4100 SOUECE3 1
|
|
|
502 f -n2 337.5 1.4440 SOURCE3 5 0.0377
|
|
|
503 f -n3 380.6 1.4060 SOURCE1 9 0.0000
|
|
|
504 f -n 391.7 1.3970 SOURCE3 3 0.0112
|
|
|
505 f -n4 526.8 1.3080 SOURCE3 2 0.0000
|
|
|
506 f -na 374.5 1.4110 SOURCE3 7 0.0611
|
|
|
507 f -nh 357.1 1.4260 SOURCE3 3 0.0085
|
|
|
508 f -no 314.4 1.4670 SOURCE2 1 0.0000
|
|
|
509 f -o 442.2 1.3300 SOUECE3 1
|
|
|
510 f -oh 305.4 1.4440 SOURCE3 1 0.0000
|
|
|
511 f -os 326.2 1.4230 SOURCE3 2 0.0000
|
|
|
512 f -p2 287.3 1.5360 SOURCE3 7 0.2054
|
|
|
513 f -p3 254.5 1.5780 SOURCE2 8 0.0103
|
|
|
514 f -p4 246.0 1.5900 SOUECE3 1
|
|
|
515 f -p5 253.8 1.5790 SOURCE1 72 0.0000
|
|
|
516 f -s2 244.4 1.6430 SOURCE2 1 0.0000
|
|
|
517 f -s 233.3 1.6600 SOUECE3 1
|
|
|
518 f -s4 282.4 1.5910 SOURCE2 4 0.0065
|
|
|
519 f -s6 312.1 1.5560 SOURCE2 5 0.0220
|
|
|
520 f -sh 240.4 1.6490 SOURCE3 1 0.0000
|
|
|
521 f -ss 250.5 1.6340 SOURCE3 3 0.0156
|
|
|
522 hn-n1 455.1 0.9860 SOURCE2 1 0.0000
|
|
|
523 hn-n2 375.5 1.0290 SOURCE3 108 0.0096
|
|
|
524 hn-n3 394.1 1.0180 SOURCE3 157 0.0086
|
|
|
525 hn-n 410.2 1.0090 SOURCE3 149 0.0098
|
|
|
526 hn-n4 369.0 1.0330 SOURCE3 264 0.0082
|
|
|
527 hn-na 406.6 1.0110 SOURCE3 46 0.0107
|
|
|
528 hn-nh 401.2 1.0140 SOURCE3 209 0.0091
|
|
|
529 hn-no 385.6 1.0230 SOURCE3 1 0.0000
|
|
|
530 ho-o 357.9 0.9810 SOURCE3 1 0.0000
|
|
|
531 ho-oh 369.6 0.9740 SOURCE3 367 0.0105
|
|
|
532 hp-p2 385.1 1.3360 SOURCE3 87 0.1706
|
|
|
533 hp-p3 303.1 1.4090 SOURCE3 101 0.0617
|
|
|
534 hp-p4 368.7 1.3490 SOURCE3 17 0.1577
|
|
|
535 hp-p5 305.0 1.4070 SOURCE3 7 0.0062
|
|
|
536 hs-s 286.4 1.3530 SOURCE3 1 0.0000
|
|
|
537 hs-s4 266.4 1.3750 SOURCE3 5 0.0004
|
|
|
538 hs-s6 280.8 1.3590 SOURCE3 5 0.0015
|
|
|
539 hs-sh 302.2 1.3370 SOURCE3 98 0.0486
|
|
|
540 i -i 109.2 2.9170 SOURCE1 1 0.0000
|
|
|
541 i -n1 302.1 2.0600 SOUECE3 1
|
|
|
542 i -n2 182.6 2.3040 SOURCE3 6 0.1186
|
|
|
543 i -n 278.3 2.0980 SOURCE3 5 0.0156
|
|
|
544 i -n3 231.8 2.1850 SOURCE3 3 0.0437
|
|
|
545 i -n4 246.6 2.1550 SOURCE3 3 0.0168
|
|
|
546 i -na 260.5 2.1290 SOURCE3 8 0.1276
|
|
|
547 i -nh 249.2 2.1500 SOURCE3 1 0.0000
|
|
|
548 i -no 211.0 2.2310 SOURCE3 1 0.0000
|
|
|
549 i -o 323.8 1.9800 SOUECE3 1
|
|
|
550 i -oh 247.9 2.1010 SOURCE3 2 0.0000
|
|
|
551 i -os 233.6 2.1290 SOURCE3 3 0.0146
|
|
|
552 i -p2 108.2 2.6430 SOURCE3 6 0.0297
|
|
|
553 i -p3 123.6 2.5660 SOURCE3 3 0.0016
|
|
|
554 i -p4 183.0 2.3520 SOURCE3 4 0.2600
|
|
|
555 i -p5 117.3 2.5960 SOURCE3 3 0.0143
|
|
|
556 i -s 175.1 2.4300 SOUECE3 1
|
|
|
557 i -s4 82.8 2.8700 SOUECE3 1
|
|
|
558 i -s6 82.8 2.8700 SOURCE3 1 0.0000
|
|
|
559 i -sh 138.5 2.5600 SOUECE3 1
|
|
|
560 i -ss 135.9 2.5710 SOURCE3 3 0.0065
|
|
|
561 n1-n1 1221.7 1.1240 SOURCE1 19 0.0000
|
|
|
562 n1-n2 857.4 1.2160 SOURCE1 19 0.0000
|
|
|
563 n1-n3 535.7 1.3500 SOUECE3 1
|
|
|
564 n1-n4 518.2 1.3600 SOUECE3 1
|
|
|
565 n1-na 535.7 1.3500 SOUECE3 1
|
|
|
566 n1-nc 857.4 1.2160 SOURCE1 38 0.0000
|
|
|
567 n1-nd 857.4 1.2160 SOURCE1 38 0.0000
|
|
|
568 n1-ne 751.9 1.2520 SOURCE2 1 0.0000
|
|
|
569 n1-nf 751.9 1.2520 SOURCE2 1 same_as_n1-ne
|
|
|
570 n1-nh 553.9 1.3400 SOUECE3 1
|
|
|
571 n1-no 454.8 1.4000 SOUECE3 1
|
|
|
572 n1-o 617.5 1.2770 SOURCE3 5 0.0438
|
|
|
573 n1-oh 569.8 1.3000 SOUECE3 1
|
|
|
574 n1-os 550.5 1.3100 SOUECE3 1
|
|
|
575 n1-p2 358.8 1.6780 SOURCE3 2 0.0282
|
|
|
576 n1-p3 376.7 1.6600 SOUECE3 1
|
|
|
577 n1-p4 353.0 1.6800 SOURCE3 0
|
|
|
578 n1-p5 482.7 1.5710 SOURCE1 132 0.0000
|
|
|
579 n1-s2 604.3 1.4490 SOURCE2 2 0.0010
|
|
|
580 n1-s 328.7 1.6590 SOURCE3 6 0.0789
|
|
|
581 n1-s4 336.8 1.6500 SOUECE3 1
|
|
|
582 n1-s6 670.3 1.4160 SOURCE2 2 0.0000
|
|
|
583 n1-sh 376.1 1.6100 SOUECE3 1
|
|
|
584 n1-ss 376.1 1.6100 SOUECE3 1
|
|
|
585 n2-n2 702.7 1.2710 SOURCE3 27 0.0347
|
|
|
586 n2-n3 574.8 1.3290 SOURCE2 1 0.0000
|
|
|
587 n2-n4 200.8 1.6790 SOURCE3 7 0.3138
|
|
|
588 n2-na 503.9 1.3685 SOURCE4 18 0.0066
|
|
|
589 n2-nc 743.9 1.2550 SOURCE1 13 0.0000
|
|
|
590 n2-nd 743.9 1.2550 SOURCE1 13 same_as_n2_nc
|
|
|
591 n2-ne 685.5 1.2780 SOURCE3 30 0.0302
|
|
|
592 n2-nf 685.5 1.2780 SOURCE3 30 same_as_n2-ne
|
|
|
593 n2-nh 525.1 1.3560 SOURCE3 22 0.0300
|
|
|
594 n2-no 231.9 1.6260 SOURCE3 4 0.1933
|
|
|
595 n2-o 789.9 1.2090 SOURCE3 20 0.0344
|
|
|
596 n2-oh 416.2 1.3940 SOURCE1 67 0.0000
|
|
|
597 n2-os 400.5 1.4060 SOURCE3 10 0.0147
|
|
|
598 n2-p2 438.3 1.6050 SOURCE3 35 0.0737
|
|
|
599 n2-p3 286.5 1.7640 SOURCE3 7 0.0374
|
|
|
600 n2-p4 317.7 1.7240 SOUECE3 1
|
|
|
601 n2-p5 445.8 1.5990 SOURCE1 7 0.0000
|
|
|
602 n2-pe 527.9 1.5400 SOURCE3 20 0.1392
|
|
|
603 n2-pf 527.9 1.5400 SOURCE3 20 same_as_n2-pe
|
|
|
604 n2-s2 499.0 1.5120 SOURCE2 1 0.0000
|
|
|
605 n2-s4 376.1 1.6100 SOUECE3 1
|
|
|
606 n2-s 458.1 1.5410 SOURCE1 37 0.0000
|
|
|
607 n2-s6 444.6 1.5513 SOURCE4 5 0.0011
|
|
|
608 n2-sh 266.6 1.7380 SOURCE3 5 0.0511
|
|
|
609 n2-ss 331.4 1.6560 SOURCE1 36 0.0000
|
|
|
610 n3-n3 383.6 1.4540 SOURCE1 44 0.0000
|
|
|
611 n3-n4 434.9 1.4140 SOURCE1 13 0.0000
|
|
|
612 n3-na 426.7 1.4200 SOURCE1 68 0.0000
|
|
|
613 n3-nh 426.7 1.4200 SOURCE1 68 0.0000
|
|
|
614 n3-no 394.5 1.4450 SOURCE3 3 0.0208
|
|
|
615 n3-o 564.0 1.3030 SOURCE3 4 0.1217
|
|
|
616 n3-oh 413.5 1.3960 SOURCE1 28 0.0000
|
|
|
617 n3-os 359.6 1.4400 SOURCE1 34 0.0315
|
|
|
618 n3-p2 366.6 1.6700 SOUECE3 1
|
|
|
619 n3-p3 312.8 1.7300 SOURCE1 40 0.0000
|
|
|
620 n3-p4 341.1 1.6970 SOURCE1 88 0.0000
|
|
|
621 n3-p5 373.6 1.6630 SOURCE1 501 0.0086
|
|
|
622 n3-py 338.1 1.7003 SOURCE4 6 0.0044
|
|
|
623 n3-s 232.3 1.7920 SOURCE3 3 0.0178
|
|
|
624 n3-s4 251.3 1.7610 SOURCE3 6 0.0766
|
|
|
625 n3-s6 353.8 1.6320 SOURCE1 99 0.0136
|
|
|
626 n3-sh 265.9 1.7390 SOURCE3 3 0.0154
|
|
|
627 n3-ss 277.9 1.7220 SOURCE3 5 0.0207
|
|
|
628 n3-sy 297.3 1.6964 SOURCE4 226 0.0081
|
|
|
629 n4-n4 349.9 1.4840 SOURCE3 4 0.0089
|
|
|
630 n4-na 407.0 1.4350 SOURCE3 9 0.0390
|
|
|
631 n4-nh 369.7 1.4660 SOURCE3 5 0.0108
|
|
|
632 n4-no 354.2 1.4800 SOUECE3 1
|
|
|
633 n4-o 463.6 1.3610 SOURCE3 3 0.0041
|
|
|
634 n4-oh 408.2 1.4000 SOURCE3 3 0.0115
|
|
|
635 n4-os 381.8 1.4210 SOURCE3 5 0.0249
|
|
|
636 n4-p2 185.9 1.9420 SOURCE3 10 0.0643
|
|
|
637 n4-p3 215.1 1.8800 SOURCE3 5 0.0146
|
|
|
638 n4-p4 187.6 1.9380 SOURCE3 1 0.0000
|
|
|
639 n4-p5 242.9 1.8300 SOURCE3 5 0.0087
|
|
|
640 n4-py 204.2 1.9020 SOURCE3 4 0.0000
|
|
|
641 n4-s 210.3 1.8320 SOURCE3 3 0.0004
|
|
|
642 n4-s4 151.0 1.9720 SOURCE3 3 0.0198
|
|
|
643 n4-s6 172.7 1.9140 SOURCE3 5 0.0432
|
|
|
644 n4-sh 221.5 1.8110 SOURCE3 3 0.0027
|
|
|
645 n4-ss 221.0 1.8120 SOURCE3 5 0.0064
|
|
|
646 na-na 453.3 1.4010 SOURCE1 40 0.0000
|
|
|
647 na-nb 546.5 1.3440 SOURCE4 5 0.0070
|
|
|
648 na-nc 535.7 1.3500 SOURCE3 152 0.0180
|
|
|
649 na-nd 535.7 1.3500 SOURCE3 152 0.0180
|
|
|
650 na-nh 453.3 1.4010 SOURCE1 40 0.0000
|
|
|
651 na-no 401.9 1.4390 SOURCE3 9 0.0289
|
|
|
652 na-o 644.3 1.2650 SOURCE1 25 0.0347
|
|
|
653 na-oh 412.2 1.3970 SOURCE3 9 0.0217
|
|
|
654 na-os 355.2 1.4440 SOURCE3 45 0.0423
|
|
|
655 na-p2 297.8 1.7490 SOURCE3 11 0.0192
|
|
|
656 na-p3 288.0 1.7620 SOURCE3 8 0.0113
|
|
|
657 na-p4 492.4 1.5640 SOURCE3 5 0.2161
|
|
|
658 na-p5 325.3 1.7150 SOURCE3 11 0.0238
|
|
|
659 na-pc 311.1 1.7320 SOURCE3 81 0.0207
|
|
|
660 na-pd 311.1 1.7320 SOURCE3 81 same_as_na-pc
|
|
|
661 na-py 327.8 1.7120 SOURCE3 2 0.0000
|
|
|
662 na-s 248.7 1.7650 SOURCE3 8 0.0095
|
|
|
663 na-s4 231.7 1.7930 SOURCE3 10 0.0421
|
|
|
664 na-s6 274.3 1.7270 SOURCE3 10 0.0201
|
|
|
665 na-sh 278.6 1.7210 SOURCE3 9 0.0113
|
|
|
666 na-ss 270.1 1.7330 SOURCE3 38 0.0412
|
|
|
667 na-sy 274.3 1.7270 SOURCE3 1
|
|
|
668 nb-nb 550.2 1.3420 SOURCE1 15 0.0314
|
|
|
669 nb-pb 461.1 1.5870 SOURCE1 162 0.0091
|
|
|
670 nc-nc 486.8 1.3790 SOURCE3 9 0.0164
|
|
|
671 nc-nd 602.9 1.3150 SOURCE3 9 0.0221
|
|
|
672 nc-os 414.9 1.3950 SOURCE1 46 0.0188
|
|
|
673 nc-ss 433.5 1.5600 SOURCE1 74 0.0000
|
|
|
674 nc-sy 439.8 1.5550 SOURCE3 2
|
|
|
675 nd-nd 486.8 1.3790 SOURCE3 9 0.0164
|
|
|
676 nd-os 414.9 1.3950 SOURCE1 46 0.0188
|
|
|
677 nd-ss 433.5 1.5600 SOURCE1 74 0.0000
|
|
|
678 nd-sy 439.8 1.5550 SOURCE3 2
|
|
|
679 ne-ne 355.3 1.4790 SOURCE3 19 0.1705
|
|
|
680 ne-nf 721.6 1.2635 SOURCE4 25 0.0034
|
|
|
681 ne-o 736.4 1.2280 SOURCE3 40 0.0255
|
|
|
682 ne-p2 493.9 1.5630 SOURCE3 14 0.1325
|
|
|
683 ne-pe 327.8 1.7120 SOURCE3 28 0.1076
|
|
|
684 ne-px 336.6 1.7020 SOURCE3 11 0.0883
|
|
|
685 ne-py 425.4 1.6157 SOURCE4 10 0.0094
|
|
|
686 ne-s 463.5 1.5370 SOURCE3 22 0.1708
|
|
|
687 ne-sx 207.3 1.8380 SOURCE3 7 0.1060
|
|
|
688 ne-sy 257.1 1.7520 SOURCE3 7 0.0814
|
|
|
689 nf-nf 355.3 1.4790 SOURCE3 19 same_as_ne-ne
|
|
|
690 nf-o 736.4 1.2280 SOURCE3 40 same_as_ne-o
|
|
|
691 nf-p2 493.9 1.5630 SOURCE3 14 same_as_ne-p2
|
|
|
692 nf-pf 327.8 1.7120 SOURCE3 28 same_as_ne-pe
|
|
|
693 nf-px 336.6 1.7020 SOURCE3 11 same_as_ne-px
|
|
|
694 nf-py 425.4 1.6157 SOURCE4 10 same_as_ne-py
|
|
|
695 nf-s 463.5 1.5370 SOURCE3 22 same_as_ne-s
|
|
|
696 nf-sx 207.3 1.8380 SOURCE3 7 same_as_ne-sx
|
|
|
697 nf-sy 257.1 1.7520 SOURCE3 7 same_as_ne-sy
|
|
|
698 nh-nh 453.3 1.4010 SOURCE1 40 0.0000
|
|
|
699 nh-no 477.4 1.3850 SOURCE4 7 0.0036
|
|
|
700 nh-o 596.2 1.2870 SOURCE3 3 0.0450
|
|
|
701 nh-oh 389.9 1.4144 SOURCE4 19 0.0064
|
|
|
702 nh-os 387.8 1.4161 SOURCE4 6 0.0039
|
|
|
703 nh-p2 357.8 1.6790 SOURCE3 17 0.0872
|
|
|
704 nh-p3 312.8 1.7300 SOURCE3 3 0.0016
|
|
|
705 nh-p4 333.1 1.7060 SOURCE3 3 0.0008
|
|
|
706 nh-p5 365.6 1.6710 SOURCE3 3 0.0007
|
|
|
707 nh-s 237.0 1.7840 SOURCE3 3 0.0076
|
|
|
708 nh-s4 259.1 1.7490 SOURCE3 3 0.0203
|
|
|
709 nh-s6 297.2 1.6965 SOURCE4 33 0.0062
|
|
|
710 nh-sh 288.3 1.7080 SOURCE3 1 0.0000
|
|
|
711 nh-ss 288.3 1.7080 SOURCE1 52 0.0015
|
|
|
712 nh-sy 283.5 1.7144 SOURCE4 80 0.0066
|
|
|
713 n -n1 553.9 1.3400 SOUECE3 1
|
|
|
714 n -n2 499.7 1.3710 SOURCE3 9 0.0200
|
|
|
715 n -n3 443.3 1.4080 SOURCE3 5 0.0087
|
|
|
716 n -n4 410.8 1.4320 SOURCE3 5 0.0098
|
|
|
717 n -n 469.7 1.3900 SOURCE3 5 0.0038
|
|
|
718 n -na 486.8 1.3790 SOURCE3 11 0.0071
|
|
|
719 n -nc 524.9 1.3561 SOURCE4 63 0.0104
|
|
|
720 n -nd 517.7 1.3603 SOURCE4 13 0.0122
|
|
|
721 n -nh 451.2 1.4025 SOURCE4 20 0.0074
|
|
|
722 n -no 381.2 1.4560 SOURCE3 4 0.0327
|
|
|
723 n -o 646.6 1.2640 SOURCE3 9 0.0381
|
|
|
724 n -oh 395.4 1.4100 SOURCE3 6 0.0106
|
|
|
725 no-no 138.3 1.8240 SOURCE3 1 0.0000
|
|
|
726 no-o 761.2 1.2190 SOURCE1 1838 0.0049
|
|
|
727 no-oh 400.5 1.4060 SOURCE2 1 0.0000
|
|
|
728 no-os 379.5 1.4229 SOURCE4 53 0.0076
|
|
|
729 no-os 379.5 1.4229 SOURCE4 53 0.0076
|
|
|
730 no-p2 306.3 1.7380 SOURCE3 10 0.2231
|
|
|
731 no-p3 234.7 1.8440 SOURCE3 3 0.0005
|
|
|
732 no-p4 220.4 1.8700 SOURCE3 3 0.0006
|
|
|
733 no-p5 240.5 1.8340 SOURCE3 4 0.0020
|
|
|
734 no-s 263.8 1.7420 SOURCE3 2 0.0000
|
|
|
735 n -os 395.0 1.4103 SOURCE4 30 0.0112
|
|
|
736 no-s4 143.0 1.9960 SOURCE3 3 0.0313
|
|
|
737 no-s6 149.6 1.9760 SOURCE3 3 0.0520
|
|
|
738 no-sh 225.4 1.8040 SOURCE3 1 0.0000
|
|
|
739 no-ss 212.4 1.8280 SOURCE3 3 0.0244
|
|
|
740 n -p2 310.3 1.7330 SOURCE3 8 0.0217
|
|
|
741 n -p3 282.2 1.7700 SOURCE3 9 0.0118
|
|
|
742 n -p4 309.5 1.7340 SOURCE3 1 0.0000
|
|
|
743 n -p5 331.3 1.7080 SOURCE4 6 0.0022
|
|
|
744 n -pc 304.8 1.7400 SOURCE3 3 0.0010
|
|
|
745 n -pd 304.8 1.7400 SOURCE3 3 same_as_n-pc
|
|
|
746 n -s 247.5 1.7670 SOURCE3 3 0.0011
|
|
|
747 n -s4 238.2 1.7820 SOURCE3 4 0.0214
|
|
|
748 n -s6 283.0 1.7151 SOURCE4 13 0.0138
|
|
|
749 n -sh 273.6 1.7280 SOURCE3 4 0.0128
|
|
|
750 n -ss 281.6 1.7170 SOURCE3 7 0.0133
|
|
|
751 n -sy 282.9 1.7152 SOURCE4 51 0.0079
|
|
|
752 oh-oh 340.5 1.4690 SOURCE3 1 0.0000
|
|
|
753 oh-os 355.8 1.4547 SOURCE4 19 0.0050
|
|
|
754 oh-p2 316.8 1.6300 SOURCE3 8 0.0916
|
|
|
755 oh-p3 278.8 1.6770 SOURCE3 3 0.0148
|
|
|
756 oh-p4 307.4 1.6410 SOURCE3 4 0.0092
|
|
|
757 oh-p5 321.2 1.6250 SOURCE3 92 0.0451
|
|
|
758 oh-py 332.1 1.6130 SOURCE3 79 0.0138
|
|
|
759 oh-s 190.0 1.8120 SOURCE3 2 0.0000
|
|
|
760 oh-s4 256.3 1.6954 SOURCE4 10 0.0091
|
|
|
761 oh-s6 344.1 1.5880 SOURCE3 13 0.0091
|
|
|
762 oh-sh 258.6 1.6920 SOURCE3 2 0.0003
|
|
|
763 oh-ss 265.6 1.6820 SOURCE3 4 0.0131
|
|
|
764 oh-sy 290.4 1.6490 SOURCE4 33 0.0044
|
|
|
765 o -o 384.3 1.4300 SOURCE3 2 0.0500
|
|
|
766 o -oh 294.6 1.5170 SOURCE3 2 0.0000
|
|
|
767 o -os 306.3 1.5040 SOURCE3 3 0.0117
|
|
|
768 o -p2 449.7 1.5080 SOURCE3 17 0.0306
|
|
|
769 o -p3 440.4 1.5150 SOURCE3 35 0.0297
|
|
|
770 o -p4 456.4 1.5030 SOURCE3 42 0.0749
|
|
|
771 o -p5 487.7 1.4810 SOURCE1 263 0.0205
|
|
|
772 o -pe 432.6 1.5210 SOURCE3 20 0.0171
|
|
|
773 o -pf 432.6 1.5210 SOURCE3 20 same_as_o-pe
|
|
|
774 o -px 459.2 1.5010 SOURCE3 37 0.0160
|
|
|
775 o -py 477.5 1.4880 SOURCE3 63 0.0091
|
|
|
776 o -s 194.8 1.8020 SOURCE3 2 0.0000
|
|
|
777 o -s2 333.6 1.5990 SOURCE3 3 0.0707
|
|
|
778 o -s4 448.7 1.4970 SOURCE1 90 0.0000
|
|
|
779 o -s6 541.1 1.4360 SOURCE1 1038 0.0128
|
|
|
780 o -sh 328.0 1.6050 SOURCE3 2 0.0000
|
|
|
781 os-os 343.6 1.4660 SOURCE1 20 0.0067
|
|
|
782 os-p2 371.9 1.5730 SOURCE1 16 0.0000
|
|
|
783 os-p3 272.2 1.6860 SOURCE3 6 0.0201
|
|
|
784 os-p4 311.6 1.6360 SOURCE3 4 0.0057
|
|
|
785 os-p5 342.5 1.6020 SOURCE1 248 0.0400
|
|
|
786 os-py 328.5 1.6170 SOURCE3 17 0.0139
|
|
|
787 os-s 195.8 1.8000 SOURCE3 3 0.0052
|
|
|
788 o -ss 398.5 1.5370 SOURCE3 3 0.0501
|
|
|
789 os-s4 253.9 1.6990 SOURCE3 8 0.0223
|
|
|
790 os-s6 355.0 1.5770 SOURCE1 75 0.0030
|
|
|
791 os-sh 273.6 1.6710 SOURCE3 3 0.0106
|
|
|
792 os-ss 250.5 1.7040 SOURCE3 9 0.0277
|
|
|
793 os-sy 253.9 1.6990 SOURCE3 1 0.0000
|
|
|
794 o -sx 434.2 1.5080 SOURCE3 40 0.0130
|
|
|
795 o -sy 493.0 1.4660 SOURCE3 92 0.0114
|
|
|
796 p2-p2 490.3 1.7860 SOURCE3 25 0.3488
|
|
|
797 p2-p3 211.9 2.1520 SOURCE3 9 0.1777
|
|
|
798 p2-p4 200.4 2.1790 SOUECE3 1
|
|
|
799 p2-p5 199.9 2.1800 SOUECE3 1
|
|
|
800 p2-pe 401.6 1.8670 SOURCE3 16 0.3571
|
|
|
801 p2-pf 401.6 1.8670 SOURCE3 16 same_as_p2-pe
|
|
|
802 p2-s 361.6 1.7720 SOURCE3 26 0.3014
|
|
|
803 p2-s4 139.4 2.1900 SOUECE3 1
|
|
|
804 p2-s6 142.3 2.1800 SOUECE3 1
|
|
|
805 p2-sh 224.0 1.9710 SOURCE3 10 0.2829
|
|
|
806 p2-ss 226.6 1.9660 SOURCE3 10 0.2739
|
|
|
807 p3-p3 186.5 2.2140 SOURCE1 41 0.0000
|
|
|
808 p3-p4 185.7 2.2160 SOURCE3 3 0.0011
|
|
|
809 p3-p5 186.9 2.2130 SOURCE3 9 0.0265
|
|
|
810 p3-s 179.7 2.0700 SOUECE3 1
|
|
|
811 p3-s4 173.2 2.0870 SOURCE3 8 0.2235
|
|
|
812 p3-s6 176.9 2.0770 SOURCE3 11 0.1420
|
|
|
813 p3-sh 157.3 2.1320 SOURCE3 3 0.0078
|
|
|
814 p3-ss 161.0 2.1210 SOURCE3 3 0.0059
|
|
|
815 p4-p4 273.1 2.0340 SOURCE1 1 0.0000
|
|
|
816 p4-p5 178.0 2.2370 SOUECE3 1
|
|
|
817 p4-s 152.7 2.1460 SOURCE3 5 0.0601
|
|
|
818 p4-s4 123.2 2.2510 SOUECE3 1
|
|
|
819 p4-s6 118.9 2.2690 SOUECE3 1
|
|
|
820 p4-sh 163.1 2.1150 SOURCE3 4 0.0008
|
|
|
821 p4-ss 167.0 2.1040 SOURCE3 4 0.0044
|
|
|
822 p5-p5 261.4 2.0540 SOURCE1 1 0.0000
|
|
|
823 p5-s 250.8 1.9220 SOURCE1 89 0.0140
|
|
|
824 p5-s4 191.9 2.0400 SOUECE3 1
|
|
|
825 p5-s6 191.9 2.0400 SOUECE3 1
|
|
|
826 p5-sh 175.0 2.0820 SOURCE3 3 0.0035
|
|
|
827 p5-ss 163.1 2.1149 SOURCE4 24 0.0106
|
|
|
828 pe-pe 240.7 2.0920 SOURCE3 7 0.1369
|
|
|
829 pe-pf 260.8 2.0550 SOURCE3 1 0.0000
|
|
|
830 pe-px 291.4 2.0050 SOURCE3 12 0.2609
|
|
|
831 pe-py 278.6 2.0250 SOURCE3 12 0.2617
|
|
|
832 pe-s 374.7 1.7580 SOURCE3 31 0.3197
|
|
|
833 pe-sx 145.9 2.1680 SOURCE3 9 0.1743
|
|
|
834 pe-sy 133.0 2.2130 SOURCE3 6 0.0127
|
|
|
835 pf-pf 240.7 2.0920 SOURCE3 7 same_as_pe-pe
|
|
|
836 pf-px 291.4 2.0050 SOURCE3 12 same_as_pe-px
|
|
|
837 pf-py 278.6 2.0250 SOURCE3 12 same_as_pe-py
|
|
|
838 pf-s 374.7 1.7580 SOURCE3 31 same_as_pe-s
|
|
|
839 pf-sx 145.9 2.1680 SOURCE3 9 same_as_pe-sx
|
|
|
840 pf-sy 133.0 2.2130 SOURCE3 6 same_as_pe-sy
|
|
|
841 px-py 192.3 2.1990 SOURCE3 5 0.0238
|
|
|
842 px-sx 125.4 2.2420 SOURCE3 3 0.0119
|
|
|
843 px-sy 123.7 2.2490 SOURCE3 3 0.0272
|
|
|
844 py-py 197.5 2.1860 SOURCE3 8 0.0132
|
|
|
845 py-sx 121.2 2.2590 SOURCE3 7 0.0603
|
|
|
846 py-sy 141.7 2.1820 SOURCE3 5 0.0047
|
|
|
847 s4-s4 151.5 2.0800 SOUECE3 1
|
|
|
848 s4-s6 151.5 2.0800 SOUECE3 1
|
|
|
849 s4-sh 125.7 2.1680 SOURCE3 3 0.0227
|
|
|
850 s4-ss 126.2 2.1660 SOURCE3 5 0.0247
|
|
|
851 s6-s6 151.5 2.0800 SOUECE3 1
|
|
|
852 s6-sh 142.6 2.1080 SOURCE3 3 0.0144
|
|
|
853 s6-ss 139.6 2.1180 SOURCE3 5 0.0209
|
|
|
854 sh-sh 158.9 2.0580 SOURCE2 1 0.0000
|
|
|
855 sh-ss 155.8 2.0670 SOURCE3 3 0.0029
|
|
|
856 s -s 169.0 2.0300 SOURCE3 1 0.0000
|
|
|
857 s -s2 229.2 1.8970 SOURCE1 5 0.0000
|
|
|
858 s -s4 152.8 2.0760 SOURCE3 4 0.0345
|
|
|
859 s -s6 166.0 2.0380 SOURCE3 3 0.0311
|
|
|
860 s -sh 142.0 2.1100 SOURCE3 2 0.0000
|
|
|
861 s -ss 148.5 2.0890 SOURCE3 1 0.0000
|
|
|
862 ss-ss 161.7 2.0500 SOURCE1 225 0.0015
|
|
|
863 sx-sx 80.9 2.3910 SOURCE3 3 0.0185
|
|
|
864 sx-sy 105.3 2.2550 SOURCE3 5 0.0737
|
|
|
865 sy-sy 106.4 2.2500 SOURCE3 3 0.0289
|
|
|
866
|
|
|
867 hw-ow-hw 42.730 104.520 AMBER 1 TIP3P_water
|
|
|
868 hw-hw-ow 0.000 127.740 AMBER 1 (found_in_crystallographic_water_with_3_bonds)
|
|
|
869 br-c1-br 57.760 180.000 Guess 0
|
|
|
870 br-c1-c1 54.930 180.000 SOURCE3 1 0.0000
|
|
|
871 c1-c1-c1 64.410 180.000 SOURCE3 1 0.0000
|
|
|
872 c1-c1-c2 60.840 180.000 SOURCE3 2 0.0000
|
|
|
873 c1-c1-c3 56.280 178.460 SOURCE4 188 0.6631
|
|
|
874 c1-c1-ca 56.920 180.000 SOURCE3 1
|
|
|
875 c1-c1-cl 55.270 180.000 SOURCE3 1
|
|
|
876 c1-c1-f 61.020 180.000 SOURCE3 1
|
|
|
877 c1-c1-ha 44.840 178.380 SOURCE3 41 2.0683
|
|
|
878 c1-c1-hc 44.730 180.000 SOURCE3 1
|
|
|
879 c1-c1-i 49.800 180.000 SOURCE3 1 0.0000
|
|
|
880 c1-c1-n1 67.170 180.000 SOURCE3 1
|
|
|
881 c1-c1-n2 65.170 180.000 SOURCE3 1
|
|
|
882 c1-c1-n3 59.770 180.000 SOURCE3 1
|
|
|
883 c1-c1-n4 59.090 179.560 SOURCE3 3 0.3096
|
|
|
884 c1-c1-n 62.130 177.180 SOURCE3 1 0.0000
|
|
|
885 c1-c1-na 61.230 176.750 SOURCE3 8 2.9328
|
|
|
886 c1-c1-nh 61.440 179.270 SOURCE3 3 0.2357
|
|
|
887 c1-c1-no 59.380 180.000 SOURCE3 3 0.0000
|
|
|
888 c1-c1-o 66.790 180.000 SOURCE3 1 0.0000
|
|
|
889 c1-c1-oh 62.700 176.650 SOURCE3 1 0.0000
|
|
|
890 c1-c1-os 62.770 176.420 SOURCE3 2 0.0000
|
|
|
891 c1-c1-p2 51.510 180.000 SOURCE3 1
|
|
|
892 c1-c1-p3 52.470 169.630 SOURCE3 2 0.0000
|
|
|
893 c1-c1-p4 50.940 180.000 SOURCE3 1
|
|
|
894 c1-c1-p5 52.560 176.170 SOURCE3 2 0.0000
|
|
|
895 c1-c1-s4 68.490 167.470 SOURCE3 2 0.0000
|
|
|
896 c1-c1-s6 68.020 174.380 SOURCE3 2 0.0000
|
|
|
897 c1-c1-s 70.430 179.970 SOURCE3 1 0.0000
|
|
|
898 c1-c1-sh 68.520 180.000 SOURCE3 1
|
|
|
899 c1-c1-ss 69.890 173.220 SOURCE3 2 0.0000
|
|
|
900 c2-c1-c2 58.200 180.000 SOURCE3 1 0.0000
|
|
|
901 c2-c1-ce 58.180 179.010 SOURCE4 6 0.4656
|
|
|
902 c2-c1-n1 63.140 180.000 HF/6-31G* 1
|
|
|
903 c2-c1-o 63.070 179.500 SOURCE2 1 0.0000
|
|
|
904 c2-c1-s2 71.800 172.980 SOURCE3 1 0.0000
|
|
|
905 c3-c1-c3 51.750 180.000 Guess 0
|
|
|
906 c3-c1-cg 55.790 178.520 SOURCE4 39 0.5063
|
|
|
907 c3-c1-n1 58.100 178.500 SOURCE4 77 0.5443
|
|
|
908 ca-c1-ca 52.830 180.000 Guess 0
|
|
|
909 c -c1-c1 56.330 180.000 SOURCE3 1
|
|
|
910 cg-c1-ha 43.980 177.410 SOURCE3 22 2.4947
|
|
|
911 ch-c1-ha 43.980 177.410 SOURCE3 22 same_as_cg-c1-ha
|
|
|
912 cl-c1-cl 53.920 180.000 Guess 0
|
|
|
913 f -c1-f 58.190 180.000 Guess 0
|
|
|
914 i -c1-i 53.410 180.000 Guess 0
|
|
|
915 n1-c1-n1 93.200 102.010 SOURCE3 1
|
|
|
916 n1-c1-n3 63.710 169.700 SOURCE2 1 0.0000
|
|
|
917 n1-c1-nh 64.020 177.430 SOURCE4 7 0.7877
|
|
|
918 n1-c1-os 64.720 178.590 SOURCE3 1 0.0000
|
|
|
919 n1-c1-p3 53.480 171.200 SOURCE2 1 0.0000
|
|
|
920 n1-c1-ss 70.640 178.680 SOURCE3 1 0.0000
|
|
|
921 n2-c1-n2 65.990 180.000 Guess 0
|
|
|
922 n2-c1-o 69.150 171.790 SOURCE3 2 0.3594
|
|
|
923 n2-c1-s 72.750 176.010 SOURCE4 9 0.1123
|
|
|
924 n3-c1-n3 57.360 180.000 Guess 0
|
|
|
925 n4-c1-n4 56.350 180.000 Guess 0
|
|
|
926 na-c1-na 58.620 180.000 Guess 0
|
|
|
927 ne-c1-o 69.390 172.330 SOURCE3 1 0.0000
|
|
|
928 ne-c1-s 72.880 175.810 SOURCE4 8 0.2356
|
|
|
929 nf-c1-o 69.390 172.330 SOURCE3 1 same_as_ne-c1-o
|
|
|
930 nh-c1-nh 59.550 180.000 Guess 0
|
|
|
931 n -c1-n 60.030 180.000 Guess 0
|
|
|
932 no-c1-no 56.830 180.000 Guess 0
|
|
|
933 oh-c1-oh 60.910 180.000 Guess 0
|
|
|
934 o -c1-o 69.270 180.000 Guess 0
|
|
|
935 os-c1-os 60.960 180.000 Guess 0
|
|
|
936 p2-c1-p2 50.310 180.000 Guess 0
|
|
|
937 p3-c1-p3 49.750 180.000 Guess 0
|
|
|
938 p4-c1-p4 49.750 180.000 Guess 0
|
|
|
939 p5-c1-p5 50.800 180.000 Guess 0
|
|
|
940 s2-c1-s2 89.430 180.000 Guess 0
|
|
|
941 s4-c1-s4 81.700 180.000 Guess 0
|
|
|
942 s6-c1-s6 82.840 180.000 Guess 0
|
|
|
943 sh-c1-sh 84.910 180.000 Guess 0
|
|
|
944 s -c1-s 87.510 180.000 Guess 0
|
|
|
945 ss-c1-ss 84.960 180.000 Guess 0
|
|
|
946 br-c2-br 68.560 115.060 SOURCE3 1 0.0000
|
|
|
947 br-c2-c2 63.970 118.960 SOURCE4 6 0.4902
|
|
|
948 br-c2-c3 63.710 115.330 SOURCE4 6 0.5872
|
|
|
949 br-c2-ce 63.210 121.590 SOURCE4 7 0.7078
|
|
|
950 br-c2-h4 43.040 113.940 SOURCE4 6 0.4017
|
|
|
951 br-c2-ha 43.180 113.280 SOURCE3 1 0.0000
|
|
|
952 c1-c2-c1 72.260 116.770 SOURCE3 1
|
|
|
953 c1-c2-c2 70.340 121.620 SOURCE3 1
|
|
|
954 c1-c2-c3 64.220 124.920 SOURCE4 17 0.7576
|
|
|
955 c1-c2-f 67.990 124.900 SOURCE2 1 0.0000
|
|
|
956 c1-c2-ha 50.430 121.370 SOURCE3 8 0.0055
|
|
|
957 c2-c2-c2 69.840 121.810 SOURCE3 10 0.3843
|
|
|
958 c2-c2-c3 64.330 123.420 SOURCE3 41 2.6057
|
|
|
959 c2-c2-ca 66.880 117.000 SOURCE3 1
|
|
|
960 c2-c2-cc 70.220 117.210 SOURCE3 2 0.3418
|
|
|
961 c2-c2-cd 70.220 117.210 SOURCE3 2 same_as_c2-c2-cc
|
|
|
962 c2-c2-cl 62.820 122.850 SOURCE4 23 0.6711
|
|
|
963 c2-c2-cx 64.500 125.400 SOURCE4 12 1.8494
|
|
|
964 c2-c2-cy 70.420 103.300 SOURCE2 1 0.0000
|
|
|
965 c2-c2-f 68.110 122.920 SOURCE4 12 0.5301
|
|
|
966 c2-c2-h4 49.750 122.540 SOURCE4 69 1.1900
|
|
|
967 c2-c2-ha 50.040 120.940 SOURCE3 254 1.3150
|
|
|
968 c2-c2-hc 50.300 119.700 SOURCE3 1
|
|
|
969 c2-c2-hx 48.980 126.450 SOURCE3 3 0.0219
|
|
|
970 c2-c2-i 56.280 121.030 SOURCE3 2 0.0000
|
|
|
971 c2-c2-n1 71.690 122.980 HF/6-31G* 1
|
|
|
972 c2-c2-n2 71.290 126.010 SOURCE3 1 0.0000
|
|
|
973 c2-c2-n3 70.330 124.550 SOURCE3 1
|
|
|
974 c2-c2-n4 67.180 121.520 SOURCE3 5 1.2656
|
|
|
975 c2-c2-n 68.860 123.200 SOURCE4 15 1.8657
|
|
|
976 c2-c2-na 69.830 121.380 SOURCE3 26 6.9463
|
|
|
977 c2-c2-nh 69.800 124.990 SOURCE3 7 0.9929
|
|
|
978 c2-c2-no 67.520 124.090 SOURCE4 6 1.2772
|
|
|
979 c2-c2-o 71.920 130.890 SOURCE3 2 0.0201
|
|
|
980 c2-c2-oh 71.640 122.070 SOURCE4 6 1.0883
|
|
|
981 c2-c2-os 71.040 121.890 SOURCE4 33 1.3457
|
|
|
982 c2-c2-p2 66.940 115.100 SOURCE3 1
|
|
|
983 c2-c2-p3 59.410 124.830 SOURCE3 5 2.1222
|
|
|
984 c2-c2-p4 61.010 119.760 SOURCE3 1
|
|
|
985 c2-c2-p5 58.230 125.970 SOURCE3 1
|
|
|
986 c2-c2-s4 79.550 119.840 SOURCE3 1
|
|
|
987 c2-c2-s6 79.490 120.010 SOURCE3 1
|
|
|
988 c2-c2-s 77.520 129.370 SOURCE3 2 0.0000
|
|
|
989 c2-c2-sh 77.030 125.700 SOURCE3 3 1.3390
|
|
|
990 c2-c2-ss 79.470 122.860 SOURCE4 13 1.7467
|
|
|
991 c3-c2-c3 62.700 116.520 SOURCE3 15 3.1001
|
|
|
992 c3-c2-cc 63.220 125.380 SOURCE4 26 1.8978
|
|
|
993 c3-c2-cd 63.160 125.640 SOURCE3 1 same_as_c3-c2-cc
|
|
|
994 c3-c2-ce 64.190 123.020 SOURCE4 1189 1.9006
|
|
|
995 c3-c2-cf 63.960 123.870 SOURCE4 99 1.2875
|
|
|
996 c3-c2-h4 45.300 119.250 SOURCE4 22 2.1707
|
|
|
997 c3-c2-ha 45.660 117.300 SOURCE3 33 1.7453
|
|
|
998 c3-c2-hc 45.150 120.000 SOURCE3 1
|
|
|
999 c3-c2-n2 66.470 123.520 SOURCE4 141 2.2935
|
|
|
1000 c3-c2-n 66.790 114.800 SOURCE4 12 1.8112
|
|
|
1001 c3-c2-na 64.950 122.540 SOURCE3 1 0.0000
|
|
|
1002 c3-c2-ne 66.960 122.150 SOURCE3 4 0.2197
|
|
|
1003 c3-c2-nf 66.960 122.150 SOURCE3 4 same_as_c3-c2-ne
|
|
|
1004 c3-c2-nh 66.690 118.590 SOURCE3 6 2.2622
|
|
|
1005 c3-c2-o 67.880 123.180 SOURCE4 5 0.9226
|
|
|
1006 c3-c2-oh 68.500 115.040 SOURCE4 36 2.0110
|
|
|
1007 c3-c2-os 68.770 112.690 SOURCE4 50 2.4254
|
|
|
1008 c3-c2-p2 62.400 122.740 SOURCE3 2 0.0000
|
|
|
1009 c3-c2-s 79.470 115.440 SOURCE3 2 0.0115
|
|
|
1010 c3-c2-ss 77.990 119.660 SOURCE4 45 1.9732
|
|
|
1011 ca-c2-ca 63.510 117.880 SOURCE3 1
|
|
|
1012 ca-c2-hc 45.280 123.300 SOURCE3 1
|
|
|
1013 c -c2-c2 67.930 120.700 SOURCE3 1
|
|
|
1014 c -c2-c3 63.870 119.700 SOURCE3 1
|
|
|
1015 c -c2-c 66.570 118.880 SOURCE3 1
|
|
|
1016 cc-c2-h4 49.190 120.330 SOURCE4 7 0.0865
|
|
|
1017 cc-c2-ha 49.070 120.760 SOURCE3 11 1.4155
|
|
|
1018 cc-c2-nh 69.460 122.960 SOURCE4 10 0.7347
|
|
|
1019 cc-c2-o 72.800 123.590 SOURCE4 6 0.0560
|
|
|
1020 cd-c2-ha 49.070 120.760 SOURCE3 11 1.4155
|
|
|
1021 ce-c2-cl 62.430 123.900 SOURCE4 11 0.3570
|
|
|
1022 ce-c2-h4 49.380 122.290 SOURCE4 75 1.4008
|
|
|
1023 ce-c2-ha 49.570 121.190 SOURCE3 122 0.5318
|
|
|
1024 ce-c2-na 68.820 123.710 SOURCE4 6 2.0109
|
|
|
1025 ce-c2-nh 70.640 120.720 SOURCE4 93 2.2537
|
|
|
1026 ce-c2-no 68.450 119.650 SOURCE4 5 0.9817
|
|
|
1027 ce-c2-o 73.660 123.080 SOURCE4 5 0.2391
|
|
|
1028 ce-c2-oh 70.900 123.270 SOURCE4 42 1.8111
|
|
|
1029 ce-c2-os 70.470 122.520 SOURCE4 51 2.4680
|
|
|
1030 cf-c2-ha 49.570 121.190 SOURCE3 122 same_as_ce-c2-ha
|
|
|
1031 c -c2-ha 47.670 121.330 SOURCE3 4 0.2462
|
|
|
1032 c -c2-hc 48.000 119.700 SOURCE3 1
|
|
|
1033 cl-c2-cl 64.100 114.270 SOURCE4 10 0.5850
|
|
|
1034 cl-c2-h4 43.820 113.770 SOURCE4 9 0.6228
|
|
|
1035 cl-c2-ha 43.940 113.200 SOURCE3 1 0.0000
|
|
|
1036 cx-c2-ha 46.610 115.890 SOURCE4 15 0.3682
|
|
|
1037 f -c2-f 70.670 109.600 SOURCE2 2 0.6000
|
|
|
1038 f -c2-ha 51.250 110.000 SOURCE2 1 0.0000
|
|
|
1039 h4-c2-n2 52.400 120.690 SOURCE4 13 1.3105
|
|
|
1040 h4-c2-n 50.480 113.570 SOURCE4 26 1.0283
|
|
|
1041 h4-c2-na 51.030 113.220 SOURCE4 9 0.6345
|
|
|
1042 h4-c2-ne 52.870 119.630 SOURCE4 10 1.6786
|
|
|
1043 h4-c2-nh 51.550 115.640 SOURCE4 31 1.0081
|
|
|
1044 h4-c2-no 49.390 113.380 SOURCE4 6 0.1240
|
|
|
1045 h4-c2-os 52.230 113.700 SOURCE3 13 2.0464
|
|
|
1046 h4-c2-ss 54.230 118.470 SOURCE3 9 2.5335
|
|
|
1047 h5-c2-n2 52.410 120.160 SOURCE4 27 1.8999
|
|
|
1048 h5-c2-na 48.230 126.390 SOURCE3 4 0.3299
|
|
|
1049 h5-c2-ne 52.760 119.620 SOURCE4 17 1.3235
|
|
|
1050 h5-c2-nh 51.850 113.930 SOURCE4 50 0.8394
|
|
|
1051 ha-c2-ha 38.020 117.650 SOURCE3 349 1.3426
|
|
|
1052 ha-c2-n1 51.830 120.760 SOURCE3 8 0.6632
|
|
|
1053 ha-c2-n2 52.390 120.540 SOURCE3 92 1.4571
|
|
|
1054 ha-c2-n3 52.440 113.540 SOURCE3 1
|
|
|
1055 ha-c2-n 50.490 113.400 SOURCE3 4 1.2182
|
|
|
1056 ha-c2-na 51.180 112.420 SOURCE3 8 0.6507
|
|
|
1057 ha-c2-ne 52.480 121.180 SOURCE3 68 0.6824
|
|
|
1058 ha-c2-nf 52.480 121.180 SOURCE3 68 same_as_ha-c2-ne
|
|
|
1059 ha-c2-nh 51.290 116.680 SOURCE3 13 2.5734
|
|
|
1060 ha-c2-no 49.640 112.140 SOURCE3 2 0.0264
|
|
|
1061 ha-c2-o 55.300 117.230 SOURCE3 2 0.0201
|
|
|
1062 ha-c2-oh 52.340 116.180 SOURCE3 2 0.0000
|
|
|
1063 ha-c2-os 52.430 112.690 SOURCE3 13 2.5851
|
|
|
1064 ha-c2-p2 44.050 121.480 SOURCE3 122 0.4329
|
|
|
1065 ha-c2-p3 41.120 114.310 SOURCE3 3 0.0000
|
|
|
1066 ha-c2-p4 40.790 117.860 SOURCE3 1
|
|
|
1067 ha-c2-p5 39.360 120.100 SOURCE3 2 0.0000
|
|
|
1068 ha-c2-pe 43.490 121.460 SOURCE3 104 0.7821
|
|
|
1069 ha-c2-pf 43.490 121.460 SOURCE3 104 same_as_ha-c2-pe
|
|
|
1070 ha-c2-s2 58.460 118.740 SOURCE3 2 0.0000
|
|
|
1071 ha-c2-s4 54.190 115.300 SOURCE3 2 0.0000
|
|
|
1072 ha-c2-s 54.950 115.700 SOURCE3 2 0.0000
|
|
|
1073 ha-c2-s6 53.880 116.600 SOURCE3 2 0.0000
|
|
|
1074 ha-c2-sh 54.480 111.740 SOURCE3 1 0.0000
|
|
|
1075 ha-c2-ss 54.640 116.720 SOURCE3 7 2.7543
|
|
|
1076 hc-c2-hc 37.810 118.920 SOURCE3 1
|
|
|
1077 hc-c2-n2 52.420 120.400 SOURCE3 1
|
|
|
1078 hc-c2-n 50.350 114.040 SOURCE3 1
|
|
|
1079 hc-c2-na 49.730 119.100 SOURCE3 1
|
|
|
1080 hc-c2-nh 52.030 113.360 SOURCE3 1
|
|
|
1081 hc-c2-no 49.640 112.120 SOURCE3 1
|
|
|
1082 hc-c2-oh 52.330 116.220 SOURCE3 1
|
|
|
1083 hc-c2-os 51.650 116.110 SOURCE3 1
|
|
|
1084 hc-c2-p3 40.610 117.190 SOURCE3 1
|
|
|
1085 hc-c2-p5 39.440 119.580 SOURCE3 1
|
|
|
1086 hc-c2-s4 54.000 116.120 SOURCE3 1
|
|
|
1087 hc-c2-s6 54.150 115.450 SOURCE3 1
|
|
|
1088 hc-c2-sh 53.550 115.630 SOURCE3 1
|
|
|
1089 hc-c2-ss 54.900 115.620 SOURCE3 1
|
|
|
1090 hx-c2-n4 48.420 113.030 SOURCE3 3 0.3873
|
|
|
1091 i -c2-i 60.960 117.940 SOURCE3 1 0.0000
|
|
|
1092 n1-c2-n1 73.610 124.150 HF/6-31G* 1
|
|
|
1093 n2-c2-n2 77.960 113.820 SOURCE3 1 0.0000
|
|
|
1094 n2-c2-n4 72.030 113.050 SOURCE4 6 0.3318
|
|
|
1095 n2-c2-na 71.710 123.620 SOURCE3 1 0.0000
|
|
|
1096 n2-c2-nh 72.620 124.270 SOURCE3 12 2.4114
|
|
|
1097 n2-c2-oh 74.360 122.080 SOURCE3 1 0.0000
|
|
|
1098 n2-c2-os 74.320 119.820 SOURCE4 20 1.2664
|
|
|
1099 n2-c2-ss 79.560 129.770 SOURCE3 1 0.0000
|
|
|
1100 n3-c2-n3 73.450 118.470 SOURCE3 1
|
|
|
1101 n4-c2-n4 67.720 113.930 SOURCE3 1 0.0000
|
|
|
1102 n4-c2-ss 81.510 116.260 SOURCE4 7 2.4226
|
|
|
1103 na-c2-na 73.650 109.330 SOURCE3 3 3.0187
|
|
|
1104 ne-c2-nh 73.020 123.570 SOURCE4 126 2.4468
|
|
|
1105 ne-c2-os 74.860 118.760 SOURCE4 5 0.3382
|
|
|
1106 ne-c2-ss 82.780 120.060 SOURCE4 9 1.3423
|
|
|
1107 nf-c2-nh 73.280 122.720 SOURCE3 2 same_as_ne-c2-nh
|
|
|
1108 nh-c2-nh 74.460 112.720 SOURCE4 257 1.8176
|
|
|
1109 nh-c2-oh 74.050 117.160 SOURCE4 7 0.8698
|
|
|
1110 nh-c2-os 74.320 114.290 SOURCE4 18 1.0900
|
|
|
1111 nh-c2-ss 85.090 111.550 SOURCE4 37 1.1778
|
|
|
1112 n -c2-n2 70.560 125.950 SOURCE3 2 5.0202
|
|
|
1113 n -c2-n 71.550 113.230 SOURCE3 1 0.0000
|
|
|
1114 n -c2-na 74.570 105.420 SOURCE3 1 0.0000
|
|
|
1115 n -c2-ne 70.890 125.380 SOURCE4 10 1.6819
|
|
|
1116 n -c2-nh 74.200 109.140 SOURCE4 22 1.5634
|
|
|
1117 no-c2-no 69.430 113.900 SOURCE3 1 0.0000
|
|
|
1118 n -c2-ss 84.580 111.060 SOURCE4 9 0.5522
|
|
|
1119 oh-c2-oh 76.030 114.330 SOURCE3 1 0.0000
|
|
|
1120 o -c2-o 80.230 121.690 SOURCE3 1
|
|
|
1121 o -c2-oh 76.690 121.230 SOURCE4 6 0.0958
|
|
|
1122 o -c2-s 81.200 127.680 SOURCE3 2 0.0547
|
|
|
1123 os-c2-os 74.210 115.800 SOURCE3 1 0.0000
|
|
|
1124 p2-c2-p2 62.800 129.800 SOURCE3 1
|
|
|
1125 p3-c2-p3 60.610 115.540 SOURCE3 1 0.0000
|
|
|
1126 p5-c2-p5 58.010 121.850 SOURCE3 1
|
|
|
1127 s4-c2-s4 99.130 120.320 SOURCE3 1
|
|
|
1128 s4-c2-s6 99.290 119.950 SOURCE3 1
|
|
|
1129 s6-c2-s6 99.280 119.970 SOURCE3 1
|
|
|
1130 sh-c2-sh 102.460 110.480 SOURCE3 1 0.0000
|
|
|
1131 sh-c2-ss 100.350 117.820 SOURCE3 1
|
|
|
1132 s -c2-s 100.060 121.670 SOURCE3 1
|
|
|
1133 ss-c2-ss 100.540 120.240 SOURCE3 1 0.0000
|
|
|
1134 br-c3-br 67.460 109.030 SOURCE4 6 0.5435
|
|
|
1135 br-c3-c1 62.770 111.800 SOURCE2 3 0.2160
|
|
|
1136 br-c3-c3 63.030 109.250 SOURCE3 10 0.5685
|
|
|
1137 br-c3-c 62.920 110.370 SOURCE4 13 2.4747
|
|
|
1138 br-c3-h1 43.120 103.040 SOURCE3 5 0.3092
|
|
|
1139 br-c3-h2 42.340 107.100 SOURCE4 7 0.2378
|
|
|
1140 br-c3-hc 42.400 106.500 SOURCE3 1
|
|
|
1141 c1-c3-c1 66.500 109.000 SOURCE2 1 0.0000
|
|
|
1142 c1-c3-c2 65.000 111.110 SOURCE4 12 0.7366
|
|
|
1143 c1-c3-c3 64.290 111.420 SOURCE4 197 1.2106
|
|
|
1144 c1-c3-ca 64.930 110.950 SOURCE4 28 1.1203
|
|
|
1145 c1-c3-cc 64.290 114.290 SOURCE4 8 0.1535
|
|
|
1146 c1-c3-cd 64.360 114.060 SOURCE4 5 0.0462
|
|
|
1147 c1-c3-cl 62.890 110.630 SOURCE2 3 1.2257
|
|
|
1148 c1-c3-h1 48.350 109.290 SOURCE4 133 0.5701
|
|
|
1149 c1-c3-hc 48.250 109.750 SOURCE3 12 0.8436
|
|
|
1150 c1-c3-hx 47.760 112.050 SOURCE4 17 0.2587
|
|
|
1151 c1-c3-n3 67.030 112.590 SOURCE4 28 0.9555
|
|
|
1152 c1-c3-n4 66.530 112.040 SOURCE4 11 0.5701
|
|
|
1153 c1-c3-n 67.410 112.080 SOURCE4 18 0.9568
|
|
|
1154 c1-c3-nh 67.250 112.790 SOURCE4 8 0.9453
|
|
|
1155 c1-c3-oh 69.490 109.140 SOURCE4 39 0.6500
|
|
|
1156 c1-c3-os 69.270 108.880 SOURCE4 31 0.9597
|
|
|
1157 c2-c3-c2 63.930 112.080 SOURCE4 153 0.7742
|
|
|
1158 c2-c3-c3 63.530 111.440 SOURCE4 2891 1.7167
|
|
|
1159 c2-c3-ca 63.710 112.450 SOURCE4 141 1.6755
|
|
|
1160 c2-c3-cc 64.000 112.490 SOURCE4 15 1.7250
|
|
|
1161 c2-c3-cd 64.460 110.890 SOURCE4 17 2.1339
|
|
|
1162 c2-c3-ce 64.080 111.750 SOURCE4 28 1.5646
|
|
|
1163 c2-c3-cf 63.960 112.190 SOURCE4 10 2.4554
|
|
|
1164 c2-c3-cl 62.050 112.070 SOURCE4 6 0.9936
|
|
|
1165 c2-c3-cx 63.650 112.620 SOURCE4 17 1.3287
|
|
|
1166 c2-c3-cy 66.760 101.330 SOURCE4 58 0.9262
|
|
|
1167 c2-c3-f 66.520 110.960 SOURCE4 25 0.2829
|
|
|
1168 c2-c3-h1 47.030 110.460 SOURCE3 17 1.1525
|
|
|
1169 c2-c3-h2 46.840 111.190 SOURCE4 17 0.8311
|
|
|
1170 c2-c3-hc 47.030 110.490 SOURCE3 159 0.7479
|
|
|
1171 c2-c3-hx 46.830 111.450 SOURCE4 20 0.9004
|
|
|
1172 c2-c3-n2 67.090 108.990 SOURCE4 10 1.2025
|
|
|
1173 c2-c3-n3 66.470 111.520 SOURCE4 158 1.4012
|
|
|
1174 c2-c3-n 66.730 111.380 SOURCE4 67 1.7559
|
|
|
1175 c2-c3-na 66.240 113.300 SOURCE4 27 1.2945
|
|
|
1176 c2-c3-nh 67.100 110.270 SOURCE4 56 1.8018
|
|
|
1177 c2-c3-oh 68.180 110.210 SOURCE4 220 1.4197
|
|
|
1178 c2-c3-os 68.450 108.480 SOURCE4 204 1.6082
|
|
|
1179 c2-c3-s4 79.190 109.730 SOURCE4 6 0.1722
|
|
|
1180 c2-c3-ss 80.520 104.970 SOURCE3 2 2.2248
|
|
|
1181 c3-c3-c3 63.210 110.630 SOURCE3 507 2.7845
|
|
|
1182 c3-c3-ca 63.250 112.090 SOURCE4 3859 1.5523
|
|
|
1183 c3-c3-cc 63.570 111.920 SOURCE4 695 1.6368
|
|
|
1184 c3-c3-cd 64.690 108.100 SOURCE3 5 same_as_c3-c3-cc
|
|
|
1185 c3-c3-ce 63.650 111.220 SOURCE4 395 1.7751
|
|
|
1186 c3-c3-cf 63.900 110.370 SOURCE4 95 1.5467
|
|
|
1187 c3-c3-cl 62.200 110.330 SOURCE3 20 1.1495
|
|
|
1188 c3-c3-cx 63.300 111.820 SOURCE4 179 2.4814
|
|
|
1189 c3-c3-cy 63.630 109.620 SOURCE3 5 2.0747
|
|
|
1190 c3-c3-f 66.220 109.410 SOURCE3 18 1.1878
|
|
|
1191 c3-c3-h1 46.360 110.070 SOURCE3 457 1.1542
|
|
|
1192 c3-c3-h2 46.020 111.590 SOURCE3 8 1.1217
|
|
|
1193 c3-c3-hc 46.370 110.050 SOURCE3 2092 0.6991
|
|
|
1194 c3-c3-hx 46.020 111.740 SOURCE3 15 1.2365
|
|
|
1195 c3-c3-i 58.480 110.960 SOURCE3 2 0.0000
|
|
|
1196 c3-c3-n1 66.640 108.860 SOURCE4 9 0.8093
|
|
|
1197 c3-c3-n2 66.400 109.160 SOURCE3 8 1.4079
|
|
|
1198 c3-c3-n3 66.180 110.380 SOURCE3 69 2.9054
|
|
|
1199 c3-c3-n4 64.450 114.320 SOURCE4 567 2.4412
|
|
|
1200 c3-c3-n 65.850 112.130 SOURCE3 31 2.0700
|
|
|
1201 c3-c3-na 65.730 112.810 SOURCE4 595 1.5050
|
|
|
1202 c3-c3-nh 66.390 110.450 SOURCE4 1514 1.3881
|
|
|
1203 c3-c3-no 65.210 109.270 SOURCE4 25 1.1817
|
|
|
1204 c3-c3-o 68.590 112.970 SOURCE4 14 1.0277
|
|
|
1205 c3-c3-oh 67.720 109.430 SOURCE3 48 1.5023
|
|
|
1206 c3-c3-os 67.780 108.420 SOURCE3 122 1.6759
|
|
|
1207 c3-c3-p3 60.410 113.190 SOURCE4 15 0.2974
|
|
|
1208 c3-c3-p5 61.390 112.320 SOURCE4 106 1.1753
|
|
|
1209 c3-c3-s4 78.670 110.070 SOURCE4 38 0.8510
|
|
|
1210 c3-c3-s6 79.700 110.000 SOURCE4 152 1.4278
|
|
|
1211 c3-c3-sh 77.180 113.020 SOURCE4 80 1.3442
|
|
|
1212 c3-c3-ss 77.330 112.690 SOURCE3 24 2.1842
|
|
|
1213 c3-c3-sy 79.490 109.910 SOURCE4 22 0.9248
|
|
|
1214 ca-c3-ca 63.660 112.260 SOURCE4 385 1.7047
|
|
|
1215 ca-c3-cc 63.760 112.940 SOURCE4 61 1.2579
|
|
|
1216 ca-c3-cd 65.180 108.080 SOURCE3 8 same_as_ca-c3-cc
|
|
|
1217 ca-c3-ce 63.810 112.330 SOURCE4 51 1.1929
|
|
|
1218 ca-c3-cl 62.200 111.310 SOURCE4 16 0.8077
|
|
|
1219 ca-c3-cx 63.690 112.100 SOURCE4 5 2.1117
|
|
|
1220 ca-c3-f 66.140 111.760 SOURCE4 449 0.3492
|
|
|
1221 ca-c3-h1 46.780 110.950 SOURCE3 12 1.1170
|
|
|
1222 ca-c3-h2 47.030 109.660 SOURCE4 29 1.2184
|
|
|
1223 ca-c3-hc 46.960 110.150 SOURCE3 47 1.2602
|
|
|
1224 ca-c3-hx 46.690 111.440 SOURCE4 33 0.4691
|
|
|
1225 ca-c3-n2 65.920 112.490 SOURCE4 22 1.1043
|
|
|
1226 ca-c3-n3 66.180 112.130 SOURCE4 387 1.2309
|
|
|
1227 ca-c3-n4 64.870 114.540 SOURCE4 22 2.3986
|
|
|
1228 ca-c3-n 66.290 112.430 SOURCE4 201 1.5133
|
|
|
1229 ca-c3-na 66.270 112.810 SOURCE4 104 1.5807
|
|
|
1230 ca-c3-nc 68.200 106.510 SOURCE3 1 0.0000
|
|
|
1231 ca-c3-nd 68.200 106.510 SOURCE3 1 same_as_ca-c3-nc
|
|
|
1232 ca-c3-nh 66.640 111.410 SOURCE4 147 1.0074
|
|
|
1233 ca-c3-oh 67.940 110.550 SOURCE4 348 1.2310
|
|
|
1234 ca-c3-os 68.190 108.890 SOURCE4 411 1.0102
|
|
|
1235 ca-c3-p5 61.350 113.410 SOURCE4 19 1.4444
|
|
|
1236 ca-c3-s6 79.570 111.360 SOURCE4 15 1.4775
|
|
|
1237 ca-c3-ss 78.350 110.660 SOURCE4 78 1.4797
|
|
|
1238 ca-c3-sx 78.680 110.800 SOURCE4 16 0.5396
|
|
|
1239 c -c3-c1 64.560 112.640 SOURCE4 11 1.0678
|
|
|
1240 c -c3-c2 64.140 111.320 SOURCE4 92 1.8522
|
|
|
1241 c -c3-c3 63.790 110.530 SOURCE3 62 1.9636
|
|
|
1242 c -c3-c 64.060 111.610 SOURCE4 151 2.1872
|
|
|
1243 c -c3-ca 64.130 110.990 SOURCE4 481 1.7257
|
|
|
1244 c -c3-cc 63.940 112.690 SOURCE4 61 1.4162
|
|
|
1245 cc-c3-cc 63.640 114.440 SOURCE4 9 0.7894
|
|
|
1246 cc-c3-cd 67.300 102.350 SOURCE3 1 0.0000
|
|
|
1247 cc-c3-cx 63.850 112.550 SOURCE4 5 1.4317
|
|
|
1248 c -c3-cd 63.810 113.170 SOURCE4 43 1.3583
|
|
|
1249 c -c3-ce 64.020 111.980 SOURCE4 16 2.1388
|
|
|
1250 cc-c3-f 66.730 111.130 SOURCE4 60 0.4791
|
|
|
1251 cc-c3-h1 47.030 111.620 SOURCE3 20 1.0215
|
|
|
1252 cc-c3-hc 47.200 110.860 SOURCE3 85 1.0276
|
|
|
1253 cc-c3-hx 47.170 111.020 SOURCE4 9 0.7503
|
|
|
1254 c -c3-cl 62.300 111.160 SOURCE4 41 1.2257
|
|
|
1255 cc-c3-n2 66.850 110.470 SOURCE4 11 0.5153
|
|
|
1256 cc-c3-n3 66.670 111.570 SOURCE4 66 1.2287
|
|
|
1257 cc-c3-n4 64.880 115.580 SOURCE4 6 1.1723
|
|
|
1258 cc-c3-n 66.740 112.050 SOURCE4 23 1.5593
|
|
|
1259 cc-c3-na 66.430 113.390 SOURCE4 8 0.8010
|
|
|
1260 cc-c3-nc 68.370 107.040 SOURCE3 2 0.0000
|
|
|
1261 cc-c3-nh 66.500 113.020 SOURCE4 14 1.6083
|
|
|
1262 cc-c3-oh 68.010 111.510 SOURCE4 61 1.4663
|
|
|
1263 cc-c3-os 68.570 108.820 SOURCE4 84 1.2451
|
|
|
1264 cc-c3-p5 60.750 116.230 SOURCE4 6 0.7766
|
|
|
1265 cc-c3-sh 77.340 114.020 SOURCE3 1 same_as_cd-c3-sh
|
|
|
1266 cc-c3-ss 78.390 111.090 SOURCE4 35 0.8623
|
|
|
1267 c -c3-cx 64.080 111.090 SOURCE4 9 1.2357
|
|
|
1268 cd-c3-cd 65.520 107.990 SOURCE3 10 5.1937
|
|
|
1269 cd-c3-f 66.530 111.800 SOURCE4 9 0.4528
|
|
|
1270 cd-c3-h1 47.030 111.620 SOURCE3 20 1.0215
|
|
|
1271 cd-c3-hc 47.200 110.860 SOURCE3 85 1.0276
|
|
|
1272 cd-c3-n3 66.960 110.590 SOURCE4 45 1.4707
|
|
|
1273 cd-c3-n 67.110 110.830 SOURCE4 9 1.3462
|
|
|
1274 cd-c3-nd 68.370 107.040 SOURCE3 2 same_as_cc-c3-nc
|
|
|
1275 cd-c3-nh 67.060 111.110 SOURCE4 7 2.0959
|
|
|
1276 cd-c3-oh 68.280 110.640 SOURCE4 55 1.5008
|
|
|
1277 cd-c3-os 67.810 111.280 SOURCE3 7 same_as_cc-c3-os
|
|
|
1278 cd-c3-sh 77.340 114.020 SOURCE3 1 0.0000
|
|
|
1279 cd-c3-ss 78.450 110.910 SOURCE4 8 0.8705
|
|
|
1280 ce-c3-ce 64.240 111.440 SOURCE4 18 0.3695
|
|
|
1281 ce-c3-cy 66.340 102.820 SOURCE4 6 0.1191
|
|
|
1282 ce-c3-h1 47.280 109.650 SOURCE4 98 0.9337
|
|
|
1283 ce-c3-hc 47.000 110.980 SOURCE3 27 0.1559
|
|
|
1284 ce-c3-n3 66.430 111.900 SOURCE4 20 0.5035
|
|
|
1285 ce-c3-n 67.090 110.410 SOURCE4 6 1.1405
|
|
|
1286 ce-c3-oh 68.000 111.050 SOURCE4 17 1.5159
|
|
|
1287 ce-c3-os 68.640 108.100 SOURCE4 16 1.9583
|
|
|
1288 ce-c3-ss 78.300 111.100 SOURCE4 7 2.0156
|
|
|
1289 c -c3-f 66.820 109.980 SOURCE4 38 0.9895
|
|
|
1290 cf-c3-cy 66.330 102.850 SOURCE4 49 0.2818
|
|
|
1291 cf-c3-h1 47.350 109.340 SOURCE4 21 0.7788
|
|
|
1292 cf-c3-hc 47.000 110.980 SOURCE3 27 same_as_ce-c3-hc
|
|
|
1293 cf-c3-n3 66.510 111.640 SOURCE4 8 1.1575
|
|
|
1294 c -c3-h1 47.630 107.660 SOURCE3 66 1.4015
|
|
|
1295 c -c3-h2 47.160 109.690 SOURCE4 38 1.0614
|
|
|
1296 c -c3-hc 47.200 109.680 SOURCE3 614 0.6426
|
|
|
1297 c -c3-hx 47.230 109.540 SOURCE4 47 0.6627
|
|
|
1298 cl-c3-cl 62.700 111.030 SOURCE2 6 1.1324
|
|
|
1299 cl-c3-f 63.600 109.020 SOURCE4 15 0.3609
|
|
|
1300 cl-c3-h1 43.710 105.930 SOURCE3 19 1.1883
|
|
|
1301 cl-c3-h2 43.490 107.140 SOURCE4 50 0.5973
|
|
|
1302 cl-c3-hc 43.360 107.650 SOURCE2 2 2.2500
|
|
|
1303 cl-c3-os 64.920 111.400 SOURCE4 8 0.8275
|
|
|
1304 cl-c3-ss 78.390 112.940 SOURCE4 10 1.4625
|
|
|
1305 c -c3-n2 66.920 109.550 SOURCE4 55 1.4579
|
|
|
1306 c -c3-n3 66.590 111.140 SOURCE4 629 1.6673
|
|
|
1307 c -c3-n4 65.070 114.210 SOURCE4 27 1.5388
|
|
|
1308 c -c3-n 66.670 111.560 SOURCE3 28 1.7981
|
|
|
1309 c -c3-na 66.810 111.370 SOURCE4 31 1.6229
|
|
|
1310 c -c3-nh 67.360 109.430 SOURCE4 42 1.7022
|
|
|
1311 c -c3-oh 68.650 108.700 SOURCE4 299 1.3415
|
|
|
1312 c -c3-os 68.030 109.820 SOURCE3 10 2.0612
|
|
|
1313 c -c3-p5 62.230 110.410 SOURCE4 15 2.2683
|
|
|
1314 c -c3-s6 80.060 110.220 SOURCE4 5 2.0076
|
|
|
1315 c -c3-sh 79.050 108.820 SOURCE4 12 0.8354
|
|
|
1316 c -c3-ss 78.090 111.580 SOURCE3 5 1.9506
|
|
|
1317 cx-c3-cx 63.530 112.580 SOURCE4 7 1.2211
|
|
|
1318 cx-c3-h1 47.040 109.640 SOURCE4 175 0.8822
|
|
|
1319 cx-c3-hc 46.920 110.200 SOURCE4 356 0.8798
|
|
|
1320 cx-c3-hx 46.380 112.810 SOURCE4 12 0.0977
|
|
|
1321 cx-c3-n3 65.830 113.220 SOURCE4 33 1.3978
|
|
|
1322 cx-c3-n4 68.880 101.510 SOURCE4 12 0.0760
|
|
|
1323 cx-c3-n 66.220 112.590 SOURCE4 22 0.8034
|
|
|
1324 cx-c3-oh 68.100 109.970 SOURCE4 25 1.3176
|
|
|
1325 cx-c3-os 68.400 108.160 SOURCE4 26 1.0162
|
|
|
1326 cy-c3-h1 47.000 107.880 SOURCE4 162 0.9624
|
|
|
1327 cy-c3-hc 46.510 110.170 SOURCE3 16 0.5693
|
|
|
1328 cy-c3-n3 65.630 112.720 SOURCE4 7 1.0639
|
|
|
1329 cy-c3-oh 67.220 111.560 SOURCE4 138 0.5051
|
|
|
1330 cy-c3-os 68.450 106.790 SOURCE4 5 1.0955
|
|
|
1331 f -c3-f 71.260 107.160 SOURCE2 10 1.1324
|
|
|
1332 f -c3-h1 51.570 107.850 SOURCE3 14 0.9537
|
|
|
1333 f -c3-h2 51.360 108.410 SOURCE3 6 0.5081
|
|
|
1334 f -c3-h3 51.050 110.010 SOURCE4 19 0.6811
|
|
|
1335 f -c3-hc 51.330 108.920 SOURCE2 5 3.0534
|
|
|
1336 f -c3-n2 69.230 110.400 SOURCE2 3 2.6470
|
|
|
1337 f -c3-os 70.660 110.610 SOURCE4 45 1.1755
|
|
|
1338 f -c3-p5 63.700 107.250 SOURCE4 11 1.1735
|
|
|
1339 f -c3-s6 81.220 109.670 SOURCE4 24 0.4116
|
|
|
1340 f -c3-ss 78.640 111.890 SOURCE4 11 0.9479
|
|
|
1341 h1-c3-h1 39.180 109.550 SOURCE3 1888 1.1205
|
|
|
1342 h1-c3-n1 49.990 107.310 HF/6-31G* 1
|
|
|
1343 h1-c3-n2 49.260 109.610 SOURCE3 63 1.0452
|
|
|
1344 h1-c3-n3 49.390 109.920 SOURCE3 313 1.1810
|
|
|
1345 h1-c3-n 49.820 109.320 SOURCE3 91 1.0325
|
|
|
1346 h1-c3-na 49.900 109.450 SOURCE3 53 0.9555
|
|
|
1347 h1-c3-nc 50.110 108.570 SOURCE3 6 0.0764
|
|
|
1348 h1-c3-nd 50.110 108.570 SOURCE3 6 same_as_h1-c3-nc
|
|
|
1349 h1-c3-nh 49.730 109.960 SOURCE3 70 0.7000
|
|
|
1350 h1-c3-no 48.660 105.150 SOURCE4 16 0.4950
|
|
|
1351 h1-c3-o 52.530 117.190 SOURCE3 6 0.0003
|
|
|
1352 h1-c3-oh 50.970 109.880 SOURCE3 63 1.3172
|
|
|
1353 h1-c3-os 50.840 108.820 SOURCE3 541 0.8042
|
|
|
1354 h1-c3-p5 42.870 107.990 SOURCE4 72 1.1862
|
|
|
1355 h1-c3-s4 54.280 108.660 SOURCE3 201 0.3834
|
|
|
1356 h1-c3-s 52.120 112.600 SOURCE3 6 0.0026
|
|
|
1357 h1-c3-s6 55.510 108.110 SOURCE3 160 0.5518
|
|
|
1358 h1-c3-sh 53.660 109.210 SOURCE3 22 1.2028
|
|
|
1359 h1-c3-ss 53.660 109.340 SOURCE3 356 0.6573
|
|
|
1360 h1-c3-sx 54.210 108.690 SOURCE3 90 0.2749
|
|
|
1361 h1-c3-sy 55.250 108.090 SOURCE3 93 0.2556
|
|
|
1362 h2-c3-h2 39.000 109.190 SOURCE3 29 3.1352
|
|
|
1363 h2-c3-i 38.690 104.990 SOURCE3 2 0.0000
|
|
|
1364 h2-c3-n2 49.080 110.220 SOURCE3 6 0.2133
|
|
|
1365 h2-c3-n3 49.370 109.800 SOURCE4 189 1.2893
|
|
|
1366 h2-c3-n 50.220 107.380 SOURCE4 258 1.3140
|
|
|
1367 h2-c3-na 50.270 107.660 SOURCE3 6 1.4096
|
|
|
1368 h2-c3-nc 49.850 109.470 SOURCE3 10 0.3133
|
|
|
1369 h2-c3-nd 49.850 109.470 SOURCE3 10 same_as_h2-c3-nc
|
|
|
1370 h2-c3-nh 49.600 110.330 SOURCE4 102 1.0596
|
|
|
1371 h2-c3-no 47.830 108.690 SOURCE3 4 0.0000
|
|
|
1372 h2-c3-o 54.380 108.970 SOURCE3 4 0.0000
|
|
|
1373 h2-c3-oh 51.290 108.300 SOURCE3 6 0.5715
|
|
|
1374 h2-c3-os 50.840 108.580 SOURCE3 44 1.2773
|
|
|
1375 h2-c3-s4 54.330 108.580 SOURCE3 8 0.2408
|
|
|
1376 h2-c3-s 53.560 106.750 SOURCE3 4 0.0000
|
|
|
1377 h2-c3-s6 55.940 106.540 SOURCE4 27 0.9934
|
|
|
1378 h2-c3-sh 54.020 107.870 SOURCE3 6 0.4376
|
|
|
1379 h2-c3-ss 53.590 109.750 SOURCE3 10 0.3442
|
|
|
1380 h3-c3-n3 49.730 108.390 SOURCE4 12 1.7932
|
|
|
1381 h3-c3-nc 49.910 109.370 SOURCE3 1 0.0000
|
|
|
1382 h3-c3-nd 49.910 109.370 SOURCE3 1 same_as_h3-c3-nc
|
|
|
1383 h3-c3-nh 49.530 110.780 SOURCE4 5 1.5993
|
|
|
1384 h3-c3-os 50.090 112.030 SOURCE4 17 1.0957
|
|
|
1385 h3-c3-ss 53.680 109.270 SOURCE4 8 0.8367
|
|
|
1386 hc-c3-hc 39.430 108.350 SOURCE3 2380 0.9006
|
|
|
1387 hc-c3-i 38.620 104.990 SOURCE3 1
|
|
|
1388 hc-c3-n2 49.290 109.500 SOURCE3 1
|
|
|
1389 hc-c3-n3 49.420 109.800 SOURCE2 5 2.0070
|
|
|
1390 hc-c3-n4 49.010 107.900 SOURCE3 1
|
|
|
1391 hc-c3-n 49.780 109.500 SOURCE3 1
|
|
|
1392 hc-c3-na 49.900 109.500 SOURCE3 1
|
|
|
1393 hc-c3-nh 49.380 111.540 SOURCE3 1
|
|
|
1394 hc-c3-no 48.190 107.200 SOURCE2 1 0.0000
|
|
|
1395 hc-c3-oh 51.070 109.500 SOURCE3 1
|
|
|
1396 hc-c3-os 50.870 108.700 SOURCE2 13 2.3739
|
|
|
1397 hc-c3-p2 41.380 110.180 SOURCE3 25 0.4057
|
|
|
1398 hc-c3-p3 41.660 110.140 SOURCE3 325 0.5126
|
|
|
1399 hc-c3-p4 42.040 109.590 SOURCE3 87 0.3196
|
|
|
1400 hc-c3-p5 42.540 109.640 SOURCE3 69 0.8112
|
|
|
1401 hc-c3-px 42.240 109.740 SOURCE3 84 0.3474
|
|
|
1402 hc-c3-py 42.560 109.540 SOURCE3 39 0.1999
|
|
|
1403 hc-c3-s4 54.570 107.500 SOURCE2 1 0.0000
|
|
|
1404 hc-c3-s6 55.480 108.200 SOURCE3 1
|
|
|
1405 hc-c3-sh 53.990 107.870 SOURCE2 3 2.0981
|
|
|
1406 hc-c3-ss 53.800 108.760 SOURCE2 3 1.6891
|
|
|
1407 hx-c3-hx 39.040 110.740 SOURCE3 137 0.5531
|
|
|
1408 hx-c3-n4 49.020 107.910 SOURCE3 148 0.5899
|
|
|
1409 i -c3-i 61.980 113.120 SOURCE3 1 0.0000
|
|
|
1410 n1-c3-n1 71.090 105.070 HF/6-31G* 1
|
|
|
1411 n2-c3-n2 69.890 107.700 SOURCE3 1 0.0000
|
|
|
1412 n2-c3-nh 69.260 111.060 SOURCE4 5 0.7868
|
|
|
1413 n2-c3-oh 70.150 111.820 SOURCE4 10 0.3451
|
|
|
1414 n2-c3-os 70.040 111.230 SOURCE4 6 1.0463
|
|
|
1415 n3-c3-n3 69.610 109.590 SOURCE4 27 1.8125
|
|
|
1416 n3-c3-nc 68.790 113.290 SOURCE3 1 0.0000
|
|
|
1417 n3-c3-nd 68.790 113.290 SOURCE3 1 same_as_n3-c3-nc
|
|
|
1418 n3-c3-nh 69.740 110.080 SOURCE4 21 1.0686
|
|
|
1419 n3-c3-oh 70.710 110.630 SOURCE4 20 1.0177
|
|
|
1420 n3-c3-os 71.150 108.330 SOURCE4 17 1.9545
|
|
|
1421 n3-c3-p5 64.440 109.510 SOURCE4 10 1.5002
|
|
|
1422 n3-c3-ss 81.950 107.730 SOURCE4 18 1.7621
|
|
|
1423 n4-c3-n4 67.130 113.320 SOURCE3 1 0.0000
|
|
|
1424 na-c3-na 69.060 113.490 SOURCE3 1 0.0000
|
|
|
1425 na-c3-os 71.270 109.060 SOURCE4 170 0.5450
|
|
|
1426 nc-c3-nc 69.960 110.610 SOURCE3 1 0.0000
|
|
|
1427 nc-c3-nh 69.340 112.430 SOURCE3 1 0.0000
|
|
|
1428 nc-c3-os 69.280 115.410 SOURCE3 3 1.0288
|
|
|
1429 nd-c3-nd 69.960 110.610 SOURCE3 1 same_as_nc-c3-nc
|
|
|
1430 nd-c3-nh 69.340 112.430 SOURCE3 1 same_as_nc-c3-nh
|
|
|
1431 nd-c3-os 69.280 115.410 SOURCE3 3 same_as_nc-c3-os
|
|
|
1432 nh-c3-nh 71.410 105.870 SOURCE3 1 0.0000
|
|
|
1433 nh-c3-oh 70.470 112.360 SOURCE4 12 0.7775
|
|
|
1434 nh-c3-os 71.260 108.930 SOURCE4 17 1.3775
|
|
|
1435 nh-c3-p5 63.700 112.500 SOURCE4 5 1.7371
|
|
|
1436 nh-c3-ss 81.670 108.880 SOURCE4 8 2.1521
|
|
|
1437 n -c3-n2 68.820 112.340 SOURCE4 5 1.1443
|
|
|
1438 n -c3-n3 69.390 111.030 SOURCE4 15 1.8216
|
|
|
1439 n -c3-n 68.780 113.810 SOURCE3 1 0.0000
|
|
|
1440 n -c3-nh 70.540 108.340 SOURCE4 11 2.1727
|
|
|
1441 n -c3-oh 70.360 112.540 SOURCE4 31 1.1295
|
|
|
1442 no-c3-no 68.370 104.470 SOURCE4 5 0.9726
|
|
|
1443 n -c3-os 71.140 109.160 SOURCE4 153 0.8778
|
|
|
1444 n -c3-p5 64.380 110.050 SOURCE4 5 1.2965
|
|
|
1445 oh-c3-oh 72.710 109.230 SOURCE4 8 1.4978
|
|
|
1446 oh-c3-os 72.380 109.210 SOURCE4 85 1.1964
|
|
|
1447 oh-c3-p5 65.440 108.860 SOURCE4 33 1.2025
|
|
|
1448 oh-c3-sh 80.110 115.460 SOURCE3 1 0.0000
|
|
|
1449 o -c3-o 74.430 122.300 SOURCE3 1 0.0000
|
|
|
1450 os-c3-os 71.720 110.240 SOURCE3 17 2.1340
|
|
|
1451 os-c3-p5 65.470 108.360 SOURCE4 22 2.1937
|
|
|
1452 os-c3-ss 82.720 107.980 SOURCE4 20 1.7464
|
|
|
1453 p2-c3-p2 61.280 110.480 SOURCE3 1 0.0000
|
|
|
1454 p3-c3-p3 61.730 110.160 SOURCE3 1 0.0000
|
|
|
1455 p5-c3-p5 62.800 110.130 SOURCE4 33 2.4116
|
|
|
1456 p5-c3-ss 78.880 111.300 SOURCE4 5 2.0560
|
|
|
1457 s4-c3-s4 99.950 112.290 SOURCE3 2 1.2724
|
|
|
1458 s4-c3-s6 100.300 113.520 SOURCE3 1
|
|
|
1459 s6-c3-s6 102.050 111.750 SOURCE3 1 0.0000
|
|
|
1460 sh-c3-sh 97.420 116.260 SOURCE3 1 0.0000
|
|
|
1461 sh-c3-ss 99.850 110.730 SOURCE3 1
|
|
|
1462 s -c3-s 93.400 123.350 SOURCE3 1 0.0000
|
|
|
1463 ss-c3-ss 99.950 110.570 SOURCE4 15 1.4311
|
|
|
1464 br-ca-br 67.310 117.600 SOURCE3 1
|
|
|
1465 br-ca-ca 63.480 118.130 SOURCE3 8 0.6041
|
|
|
1466 c1-ca-c1 64.700 120.000 SOURCE3 1
|
|
|
1467 c1-ca-ca 65.860 120.000 SOURCE3 1
|
|
|
1468 c2-ca-c2 62.950 120.000 SOURCE3 1
|
|
|
1469 c2-ca-ca 64.690 120.600 SOURCE3 1
|
|
|
1470 c3-ca-c2 62.240 120.000 SOURCE3 1
|
|
|
1471 c3-ca-c3 62.410 116.800 SOURCE3 1
|
|
|
1472 c3-ca-ca 63.840 120.630 SOURCE3 60 0.7175
|
|
|
1473 c3-ca-cp 63.700 120.630 SOURCE3 60 0.7175
|
|
|
1474 c3-ca-cq 63.590 120.630 SOURCE3 60 0.7175
|
|
|
1475 c3-ca-na 66.590 118.780 SOURCE4 59 1.1184
|
|
|
1476 c3-ca-nb 67.330 116.660 SOURCE4 408 0.9380
|
|
|
1477 ca-ca-ca 67.180 119.970 SOURCE3 1969 0.3480
|
|
|
1478 ca-ca-cc 65.990 120.100 SOURCE3 103 0.3451
|
|
|
1479 ca-ca-cd 65.990 120.100 SOURCE3 103 0.3451
|
|
|
1480 ca-ca-ce 64.880 120.660 SOURCE3 14 0.1564
|
|
|
1481 ca-ca-cf 64.880 120.660 SOURCE3 14 same_as_ca-ca-ce
|
|
|
1482 ca-ca-cg 65.900 120.050 SOURCE3 6 0.2397
|
|
|
1483 ca-ca-ch 65.900 120.050 SOURCE3 6 same_as_ca-ca-cg
|
|
|
1484 ca-ca-cl 62.920 119.400 SOURCE4 2459 0.5283
|
|
|
1485 ca-ca-cp 67.240 119.070 SOURCE3 14 2.3077
|
|
|
1486 ca-ca-cq 67.090 119.070 SOURCE3 14 2.3077
|
|
|
1487 ca-ca-cx 64.480 120.830 SOURCE4 71 1.3062
|
|
|
1488 ca-ca-cy 63.770 120.860 SOURCE4 17 2.0287
|
|
|
1489 ca-ca-f 67.510 118.950 SOURCE4 967 0.3369
|
|
|
1490 ca-ca-h4 48.240 121.090 SOURCE3 57 1.4696
|
|
|
1491 ca-ca-ha 48.460 120.010 SOURCE3 2980 0.2511
|
|
|
1492 ca-ca-i 58.590 118.470 SOURCE3 10 0.6181
|
|
|
1493 ca-ca-n1 68.920 118.500 HF/6-31G* 1
|
|
|
1494 ca-ca-n2 70.950 119.570 SOURCE3 1
|
|
|
1495 ca-ca-n4 67.280 118.410 SOURCE3 6 0.1691
|
|
|
1496 ca-ca-n 67.970 119.890 SOURCE3 18 0.2095
|
|
|
1497 ca-ca-na 70.210 118.340 SOURCE3 54 3.6168
|
|
|
1498 ca-ca-nb 69.160 122.630 SOURCE3 83 1.1249
|
|
|
1499 ca-ca-nc 70.140 119.720 SOURCE3 22 3.3994
|
|
|
1500 ca-ca-nd 70.140 119.720 SOURCE3 22 3.3994
|
|
|
1501 ca-ca-ne 67.740 119.880 SOURCE3 24 0.3637
|
|
|
1502 ca-ca-nf 67.740 119.880 SOURCE3 24 0.3637
|
|
|
1503 ca-ca-nh 69.340 120.130 SOURCE3 193 0.6341
|
|
|
1504 ca-ca-no 66.880 119.540 SOURCE3 10 1.3187
|
|
|
1505 ca-ca-o 71.850 123.290 SOURCE4 11 1.2526
|
|
|
1506 ca-ca-oh 69.850 119.940 SOURCE3 14 0.1627
|
|
|
1507 ca-ca-os 69.790 119.200 SOURCE3 52 0.5240
|
|
|
1508 ca-ca-p2 61.520 114.360 SOURCE3 1
|
|
|
1509 ca-ca-p3 60.320 120.730 SOURCE3 6 0.1273
|
|
|
1510 ca-ca-p4 60.930 120.300 SOURCE3 1
|
|
|
1511 ca-ca-p5 61.240 120.280 SOURCE4 5 0.0177
|
|
|
1512 ca-ca-pe 60.250 120.450 SOURCE3 20 0.2719
|
|
|
1513 ca-ca-pf 60.250 120.450 SOURCE3 20 0.2719
|
|
|
1514 ca-ca-px 60.340 120.530 SOURCE3 10 0.4509
|
|
|
1515 ca-ca-py 61.180 119.980 SOURCE3 6 0.0670
|
|
|
1516 ca-ca-s4 78.120 119.150 SOURCE3 1
|
|
|
1517 ca-ca-s6 78.690 120.540 SOURCE4 36 1.2154
|
|
|
1518 ca-ca-s 78.750 122.550 SOURCE3 4 0.0000
|
|
|
1519 ca-ca-sh 77.610 121.780 SOURCE4 17 1.2849
|
|
|
1520 ca-ca-ss 78.500 119.930 SOURCE3 16 0.3901
|
|
|
1521 ca-ca-sx 76.800 119.180 SOURCE3 6 0.0434
|
|
|
1522 ca-ca-sy 78.020 119.890 SOURCE3 24 1.8813
|
|
|
1523 c -ca-c3 62.610 118.060 SOURCE3 1
|
|
|
1524 c -ca-c 62.650 120.000 SOURCE3 1
|
|
|
1525 c -ca-ca 64.640 120.140 SOURCE3 40 0.4788
|
|
|
1526 cc-ca-cp 64.690 124.300 SOURCE4 10 0.6423
|
|
|
1527 cc-ca-nb 69.060 118.450 SOURCE4 35 1.6594
|
|
|
1528 cd-ca-nb 69.340 117.500 SOURCE4 29 1.8623
|
|
|
1529 ce-ca-na 67.440 119.850 SOURCE4 9 0.7001
|
|
|
1530 ce-ca-nb 68.300 117.380 SOURCE4 32 0.6890
|
|
|
1531 cf-ca-nb 68.080 118.140 SOURCE4 12 1.1775
|
|
|
1532 cg-ca-cp 65.330 121.530 SOURCE4 12 0.1831
|
|
|
1533 c -ca-ha 46.510 115.900 SOURCE3 1
|
|
|
1534 cl-ca-cl 62.630 118.720 SOURCE3 1
|
|
|
1535 cl-ca-cp 62.600 120.310 SOURCE4 18 0.5607
|
|
|
1536 cl-ca-nb 65.810 116.150 SOURCE4 50 0.6047
|
|
|
1537 c -ca-nb 67.710 117.940 SOURCE4 91 1.0536
|
|
|
1538 c -ca-nc 64.400 130.800 SOURCE3 1
|
|
|
1539 c -ca-nd 64.400 130.800 SOURCE3 1 same_as_c-ca-nc
|
|
|
1540 cp-ca-f 67.180 119.390 SOURCE4 16 0.1724
|
|
|
1541 cp-ca-h4 48.230 120.030 SOURCE4 27 0.4431
|
|
|
1542 cp-ca-ha 48.030 121.080 SOURCE3 12 1.7484
|
|
|
1543 cp-ca-na 73.000 108.790 SOURCE4 165 0.5166
|
|
|
1544 cp-ca-nb 68.640 123.720 SOURCE4 50 0.8176
|
|
|
1545 cp-ca-nh 68.740 121.520 SOURCE4 11 0.5438
|
|
|
1546 cp-ca-oh 69.340 120.960 SOURCE4 12 1.1400
|
|
|
1547 cp-ca-ss 80.870 112.750 SOURCE4 8 0.6216
|
|
|
1548 cp-ca-sy 80.930 111.180 SOURCE3 2 0.0000
|
|
|
1549 cq-ca-ha 47.860 121.080 SOURCE3 12 1.7484
|
|
|
1550 cq-ca-sy 80.860 111.180 SOURCE3 2 0.0000
|
|
|
1551 f -ca-f 68.050 117.500 SOURCE3 1
|
|
|
1552 f -ca-nb 71.690 114.580 SOURCE4 19 0.2987
|
|
|
1553 h4-ca-n 49.480 116.020 SOURCE3 1
|
|
|
1554 h4-ca-na 51.880 114.650 SOURCE3 5 1.5484
|
|
|
1555 h4-ca-nb 51.820 115.940 SOURCE3 52 0.7370
|
|
|
1556 h4-ca-nc 51.460 118.360 SOURCE3 1
|
|
|
1557 h4-ca-nd 51.460 118.360 SOURCE3 1 same_as_h4-ca-nc
|
|
|
1558 h4-ca-os 52.300 111.150 SOURCE3 1
|
|
|
1559 h4-ca-ss 53.660 116.190 SOURCE3 1
|
|
|
1560 h5-ca-nb 51.760 116.350 SOURCE3 30 0.5545
|
|
|
1561 h5-ca-nc 50.700 122.110 SOURCE3 1
|
|
|
1562 h5-ca-nd 50.700 122.110 SOURCE3 1 same_as_h5-ca-nc
|
|
|
1563 ha-ca-n2 52.970 116.000 SOURCE2 1 0.0000
|
|
|
1564 ha-ca-p2 39.570 122.560 SOURCE3 1
|
|
|
1565 i -ca-i 62.290 119.280 SOURCE3 1
|
|
|
1566 n1-ca-n1 70.730 117.030 HF/6-31G* 1
|
|
|
1567 n2-ca-n2 75.050 120.000 SOURCE3 1
|
|
|
1568 n2-ca-na 73.800 119.600 SOURCE3 1
|
|
|
1569 n4-ca-n4 67.650 116.820 SOURCE3 1
|
|
|
1570 na-ca-na 76.480 107.650 SOURCE4 5 0.8751
|
|
|
1571 na-ca-nb 70.600 127.070 SOURCE4 237 1.9392
|
|
|
1572 na-ca-nh 72.480 118.620 SOURCE4 29 0.9759
|
|
|
1573 nb-ca-nb 70.780 127.190 SOURCE4 585 1.1793
|
|
|
1574 nb-ca-nc 70.900 127.320 SOURCE4 8 0.8052
|
|
|
1575 nb-ca-nd 71.250 126.080 SOURCE4 14 0.9814
|
|
|
1576 nb-ca-nh 73.200 116.950 SOURCE4 765 0.8040
|
|
|
1577 nb-ca-oh 73.570 117.300 SOURCE4 64 0.9290
|
|
|
1578 nb-ca-os 72.540 119.660 SOURCE4 76 0.6493
|
|
|
1579 nb-ca-sh 81.390 117.590 SOURCE4 15 1.4616
|
|
|
1580 nb-ca-ss 81.120 119.300 SOURCE4 41 1.3420
|
|
|
1581 nc-ca-nc 70.670 128.740 SOURCE3 1
|
|
|
1582 nc-ca-nh 72.770 118.860 SOURCE3 1
|
|
|
1583 nd-ca-nd 70.670 128.740 SOURCE3 1 same_as_nc-ca-nc
|
|
|
1584 nd-ca-nh 72.770 118.860 SOURCE3 1 same_as_nc-ca-nh
|
|
|
1585 nh-ca-nh 71.400 120.980 SOURCE3 1
|
|
|
1586 n -ca-nc 69.660 123.860 SOURCE3 1
|
|
|
1587 n -ca-nd 69.660 123.860 SOURCE3 1 same_as_n-ca-nc
|
|
|
1588 n -ca-nh 71.290 116.160 SOURCE3 1
|
|
|
1589 no-ca-no 67.420 117.140 SOURCE3 1
|
|
|
1590 oh-ca-oh 72.630 120.000 SOURCE3 1
|
|
|
1591 o -ca-o 78.210 126.820 SOURCE3 1
|
|
|
1592 os-ca-os 74.010 113.730 SOURCE3 1
|
|
|
1593 p2-ca-p2 58.980 121.200 SOURCE3 1
|
|
|
1594 p3-ca-p3 59.440 121.460 SOURCE3 1
|
|
|
1595 p5-ca-p5 60.760 120.000 SOURCE3 1
|
|
|
1596 s4-ca-s4 104.060 105.810 SOURCE3 1
|
|
|
1597 s6-ca-s6 105.770 105.810 SOURCE3 1
|
|
|
1598 sh-ca-sh 98.150 120.240 SOURCE3 1
|
|
|
1599 s -ca-s 98.380 125.140 SOURCE3 1
|
|
|
1600 ss-ca-ss 100.760 115.150 SOURCE3 1
|
|
|
1601 br-c -br 66.910 113.100 SOURCE3 1
|
|
|
1602 br-c -c3 63.340 110.740 SOURCE3 1 0.0000
|
|
|
1603 br-c -o 63.190 121.460 SOURCE3 5 1.6264
|
|
|
1604 c1-c -c1 65.090 115.320 SOURCE3 1
|
|
|
1605 c1-c -o 69.920 122.340 SOURCE3 1
|
|
|
1606 c2-c -c2 67.170 116.780 SOURCE3 1
|
|
|
1607 c2-c -ha 48.650 115.950 SOURCE3 1
|
|
|
1608 c2-c -o 72.770 119.120 SOURCE3 2 0.0000
|
|
|
1609 c2-c -s 81.850 119.160 SOURCE3 2 0.0000
|
|
|
1610 c3-c -c3 62.820 116.050 SOURCE3 11 1.0986
|
|
|
1611 c3-c -ca 62.590 118.540 SOURCE4 240 1.3614
|
|
|
1612 c3-c -cc 63.240 118.000 SOURCE4 21 0.9834
|
|
|
1613 c3-c -cd 63.500 117.020 SOURCE4 25 1.4755
|
|
|
1614 c3-c -ce 63.470 116.250 SOURCE4 188 1.1613
|
|
|
1615 c3-c -cf 63.300 116.860 SOURCE4 45 1.5859
|
|
|
1616 c3-c -cg 64.260 115.000 SOURCE2 1 0.0000
|
|
|
1617 c3-c -ch 64.260 115.000 SOURCE2 1 same_as_c3-c-cg
|
|
|
1618 c3-c -cl 62.560 111.990 SOURCE3 2 0.0125
|
|
|
1619 c3-c -f 66.930 110.700 SOURCE2 1 0.0000
|
|
|
1620 c3-c -h4 46.110 114.400 SOURCE4 57 0.4032
|
|
|
1621 c3-c -ha 46.010 115.220 SOURCE3 15 0.3181
|
|
|
1622 c3-c -i 56.870 112.940 SOURCE3 1 0.0000
|
|
|
1623 c3-c -n2 66.620 114.530 SOURCE3 1
|
|
|
1624 c3-c -n4 64.610 112.260 SOURCE3 2 0.0000
|
|
|
1625 c3-c -n 67.860 115.150 SOURCE3 153 2.7443
|
|
|
1626 c3-c -ne 68.090 111.390 SOURCE4 11 2.1430
|
|
|
1627 c3-c -nf 67.430 113.380 SOURCE3 1 same_as_c3-c-ne
|
|
|
1628 c3-c -o 68.030 123.110 SOURCE3 267 3.0977
|
|
|
1629 c3-c -oh 69.840 112.200 SOURCE3 14 1.8324
|
|
|
1630 c3-c -os 69.260 111.960 SOURCE3 15 2.3072
|
|
|
1631 c3-c -p3 58.900 116.420 SOURCE3 3 0.1291
|
|
|
1632 c3-c -p5 58.320 118.900 SOURCE3 1
|
|
|
1633 c3-c -pe 58.620 114.850 SOURCE3 1 0.0000
|
|
|
1634 c3-c -pf 58.620 114.850 SOURCE3 1 same_as_c3-c-pe
|
|
|
1635 c3-c -px 58.600 115.600 SOURCE3 1 0.0000
|
|
|
1636 c3-c -py 58.850 118.160 SOURCE3 3 1.0735
|
|
|
1637 c3-c -s4 75.480 114.790 SOURCE3 1
|
|
|
1638 c3-c -s6 75.500 114.720 SOURCE3 1
|
|
|
1639 c3-c -s 78.510 123.730 SOURCE3 9 1.4528
|
|
|
1640 c3-c -sh 78.430 114.210 SOURCE3 3 2.3916
|
|
|
1641 c3-c -ss 78.990 114.320 SOURCE3 5 2.7478
|
|
|
1642 c3-c -sx 75.280 113.970 SOURCE3 3 0.0610
|
|
|
1643 c3-c -sy 75.800 114.280 SOURCE3 3 0.7341
|
|
|
1644 ca-c -ca 63.030 118.580 SOURCE4 144 2.1146
|
|
|
1645 ca-c -cc 64.370 115.570 SOURCE4 175 1.7981
|
|
|
1646 ca-c -cd 63.940 117.130 SOURCE4 82 1.7238
|
|
|
1647 ca-c -ce 63.290 118.610 SOURCE4 30 1.3375
|
|
|
1648 ca-c -cf 62.800 120.470 SOURCE4 6 1.3008
|
|
|
1649 ca-c -h4 46.520 115.140 SOURCE4 30 0.7320
|
|
|
1650 ca-c -ha 46.800 114.120 SOURCE3 1 0.0000
|
|
|
1651 ca-c -n 68.470 115.140 SOURCE4 571 1.4648
|
|
|
1652 ca-c -ne 67.750 114.390 SOURCE4 5 0.2958
|
|
|
1653 ca-c -o 68.670 123.440 SOURCE3 18 2.5574
|
|
|
1654 ca-c -oh 70.110 113.440 SOURCE4 222 0.8421
|
|
|
1655 ca-c -os 68.780 115.540 SOURCE3 5 2.6708
|
|
|
1656 ca-c -s 79.130 123.040 SOURCE4 12 0.7935
|
|
|
1657 ca-c -sh 77.270 118.630 SOURCE3 1 0.0000
|
|
|
1658 ca-c -ss 79.040 115.130 SOURCE4 12 1.0069
|
|
|
1659 br-cc-c 63.980 115.680 SOURCE4 8 0.4970
|
|
|
1660 br-cc-cc 61.820 124.890 SOURCE4 8 1.9479
|
|
|
1661 br-cc-cd 62.260 124.560 SOURCE4 32 2.4696
|
|
|
1662 br-cc-na 64.600 121.420 SOURCE4 6 0.5507
|
|
|
1663 c2-cc-c3 63.270 126.110 SOURCE3 2 0.0000
|
|
|
1664 c2-cc-ca 65.400 124.420 SOURCE4 15 1.7107
|
|
|
1665 c2-cc-cc 66.340 121.390 SOURCE4 29 2.2566
|
|
|
1666 c2-cc-cd 69.090 117.020 SOURCE3 2 0.0703
|
|
|
1667 c2-cc-ha 48.690 122.720 SOURCE3 2 0.0092
|
|
|
1668 c2-cc-n 67.740 126.900 SOURCE3 1 0.0000
|
|
|
1669 c2-cc-os 70.020 121.060 SOURCE4 11 0.8179
|
|
|
1670 c -c -c3 61.720 116.860 SOURCE3 5 0.1653
|
|
|
1671 c3-cc-ca 61.830 126.430 SOURCE4 119 1.7751
|
|
|
1672 c3-cc-cc 64.660 115.970 SOURCE3 4 3.0507
|
|
|
1673 c3-cc-cd 64.810 119.450 SOURCE3 35 8.2040
|
|
|
1674 c3-cc-cf 65.450 117.840 SOURCE3 1 0.0000
|
|
|
1675 c3-cc-ha 45.110 121.520 SOURCE3 32 3.2091
|
|
|
1676 c3-cc-n2 65.940 126.280 SOURCE4 8 2.1234
|
|
|
1677 c3-cc-n 66.540 118.360 SOURCE4 53 2.1705
|
|
|
1678 c3-cc-na 65.440 122.990 SOURCE4 477 1.5214
|
|
|
1679 c3-cc-nc 65.880 121.000 SOURCE4 66 0.8247
|
|
|
1680 c3-cc-nd 65.890 123.750 SOURCE4 275 1.8941
|
|
|
1681 c3-cc-os 67.480 117.090 SOURCE4 127 0.9464
|
|
|
1682 c3-cc-ss 77.460 121.680 SOURCE4 145 0.8647
|
|
|
1683 c -c -c 62.300 111.680 SOURCE3 2 6.1226
|
|
|
1684 c -c -ca 61.730 118.340 SOURCE4 26 1.0692
|
|
|
1685 ca-cc-cc 67.660 111.040 SOURCE3 9 7.9455
|
|
|
1686 ca-cc-cd 68.230 113.510 SOURCE3 26 7.4229
|
|
|
1687 ca-cc-ce 62.580 127.870 SOURCE4 11 1.7579
|
|
|
1688 ca-cc-h4 45.570 128.660 SOURCE3 10 3.1167
|
|
|
1689 ca-cc-ha 46.400 124.040 SOURCE3 34 3.6691
|
|
|
1690 ca-cc-n 68.240 118.420 SOURCE4 17 2.2100
|
|
|
1691 ca-cc-nc 67.790 120.310 SOURCE4 46 0.6711
|
|
|
1692 ca-cc-nd 67.840 123.280 SOURCE4 182 2.3863
|
|
|
1693 ca-cc-nh 67.460 122.450 SOURCE4 9 1.4092
|
|
|
1694 ca-cc-oh 70.020 116.510 SOURCE4 12 1.7855
|
|
|
1695 ca-cc-os 69.540 116.090 SOURCE4 58 2.0472
|
|
|
1696 ca-cc-ss 78.690 120.980 SOURCE4 28 1.8865
|
|
|
1697 c -cc-c2 65.620 120.880 SOURCE4 21 1.5157
|
|
|
1698 c -cc-c3 64.900 112.750 SOURCE3 4 0.2063
|
|
|
1699 c -cc-c 63.420 121.160 SOURCE4 48 0.7193
|
|
|
1700 c -c -cc 64.020 111.670 SOURCE3 4 5.5146
|
|
|
1701 c -cc-ca 63.550 122.950 SOURCE3 1 0.0000
|
|
|
1702 c -cc-cc 63.720 122.690 SOURCE3 2 0.0000
|
|
|
1703 cc-c -cc 64.820 115.970 SOURCE4 37 1.4486
|
|
|
1704 cc-cc-cc 67.880 110.700 SOURCE3 54 3.4091
|
|
|
1705 cc-cc-cd 68.160 114.190 SOURCE3 517 6.5960
|
|
|
1706 cc-cc-ce 63.140 126.050 SOURCE4 10 2.3332
|
|
|
1707 cc-cc-cf 65.650 123.920 SOURCE3 1 0.0000
|
|
|
1708 cc-cc-cg 64.740 121.850 SOURCE4 6 0.8146
|
|
|
1709 c -cc-cd 65.230 121.510 SOURCE4 919 2.2603
|
|
|
1710 cc-c -cd 65.730 112.790 SOURCE3 1 0.0000
|
|
|
1711 c -cc-ce 63.360 122.370 SOURCE4 5 0.0254
|
|
|
1712 cc-c -ce 64.640 115.680 SOURCE4 6 1.2033
|
|
|
1713 cc-cc-f 66.350 119.410 SOURCE4 7 0.4917
|
|
|
1714 c -cc-cg 64.980 118.140 SOURCE4 7 0.7745
|
|
|
1715 cc-cc-h4 45.560 129.470 SOURCE3 171 2.2734
|
|
|
1716 cc-cc-ha 47.460 119.260 SOURCE4 506 1.6808
|
|
|
1717 c -cc-cl 62.790 116.010 SOURCE4 19 0.9295
|
|
|
1718 cc-cc-n2 69.460 121.150 SOURCE3 6 0.4642
|
|
|
1719 cc-cc-n 67.950 119.890 SOURCE3 36 0.2095
|
|
|
1720 cc-cc-na 72.210 106.800 SOURCE3 33 0.6297
|
|
|
1721 cc-cc-nc 69.950 113.420 SOURCE3 4 1.3957
|
|
|
1722 cc-cc-nd 71.150 112.560 SOURCE3 141 4.2871
|
|
|
1723 cc-cc-nh 68.510 119.190 SOURCE4 142 2.2114
|
|
|
1724 cc-cc-oh 69.230 119.670 SOURCE4 10 2.3619
|
|
|
1725 cc-cc-os 69.380 117.090 SOURCE4 99 2.4776
|
|
|
1726 cc-cc-pd 63.840 115.360 SOURCE3 84 same_as_cd-cd-pc
|
|
|
1727 cc-cc-ss 80.780 115.020 SOURCE3 2 0.0000
|
|
|
1728 cc-cc-sy 74.830 128.360 SOURCE4 8 0.9813
|
|
|
1729 c -c -cd 64.020 111.670 SOURCE3 4 5.5146
|
|
|
1730 cd-cc-cd 67.630 121.160 SOURCE4 42 2.0764
|
|
|
1731 cd-cc-ce 63.480 129.500 SOURCE4 139 2.1675
|
|
|
1732 cd-cc-cl 61.780 123.720 SOURCE4 48 1.9010
|
|
|
1733 cd-cc-f 67.420 121.080 SOURCE4 28 0.8788
|
|
|
1734 cd-cc-h4 47.190 129.110 SOURCE3 418 3.1355
|
|
|
1735 cd-cc-ha 48.350 122.890 SOURCE3 584 2.9334
|
|
|
1736 cd-cc-n 70.720 115.520 SOURCE3 52 1.3322
|
|
|
1737 cd-cc-na 72.910 109.420 SOURCE3 265 2.6051
|
|
|
1738 cd-cc-nc 70.990 114.980 SOURCE3 23 5.3935
|
|
|
1739 cd-cc-nh 68.380 125.040 SOURCE3 1 0.0000
|
|
|
1740 cd-cc-no 65.780 128.950 SOURCE4 117 1.4740
|
|
|
1741 cd-cc-oh 69.580 124.030 SOURCE4 59 1.2544
|
|
|
1742 cd-cc-os 69.960 120.300 SOURCE3 64 5.4354
|
|
|
1743 cd-cc-ss 82.940 111.220 SOURCE4 692 1.2683
|
|
|
1744 cd-cc-sy 76.410 125.160 SOURCE4 19 1.1014
|
|
|
1745 ce-cc-na 66.420 124.140 SOURCE4 40 1.5665
|
|
|
1746 ce-cc-nc 66.980 121.700 SOURCE4 8 1.6500
|
|
|
1747 ce-cc-nd 67.220 123.910 SOURCE4 11 1.1451
|
|
|
1748 ce-cc-os 68.210 119.170 SOURCE4 59 0.7385
|
|
|
1749 ce-cc-ss 78.460 120.940 SOURCE4 31 1.2422
|
|
|
1750 c -cc-f 66.160 116.870 SOURCE4 16 0.5322
|
|
|
1751 cg-cc-na 67.510 122.350 SOURCE4 5 0.8112
|
|
|
1752 cg-cc-ss 78.880 120.700 SOURCE4 12 0.9090
|
|
|
1753 cc-c -h4 47.130 115.450 SOURCE4 5 0.8021
|
|
|
1754 c -cc-ha 46.990 117.020 SOURCE3 56 1.9713
|
|
|
1755 cl-cc-na 63.840 121.610 SOURCE4 12 0.3436
|
|
|
1756 cl-cc-nd 63.930 122.510 SOURCE4 5 1.6568
|
|
|
1757 cl-cc-ss 79.050 119.850 SOURCE4 11 1.0626
|
|
|
1758 c -cc-n2 68.530 120.890 SOURCE3 1 0.0000
|
|
|
1759 c -cc-n 68.110 116.330 SOURCE4 20 1.9278
|
|
|
1760 cc-c -n 70.190 111.860 SOURCE3 36 2.3407
|
|
|
1761 c -cc-nc 66.280 123.150 SOURCE4 23 2.1612
|
|
|
1762 cc-c -nd 67.520 116.400 SOURCE4 23 1.1407
|
|
|
1763 c -cc-nd 70.070 112.910 SOURCE3 1 0.0000
|
|
|
1764 c -cc-ne 67.110 119.880 SOURCE4 6 0.3139
|
|
|
1765 cc-c -o 68.910 125.710 SOURCE3 66 2.4784
|
|
|
1766 c -cc-oh 70.150 113.450 SOURCE4 35 1.3440
|
|
|
1767 cc-c -oh 71.160 112.580 SOURCE4 50 0.7342
|
|
|
1768 c -cc-os 67.710 119.810 SOURCE4 52 1.7157
|
|
|
1769 cc-c -os 70.500 112.300 SOURCE3 6 2.7842
|
|
|
1770 cc-c -s 78.050 127.940 SOURCE4 12 0.9342
|
|
|
1771 cc-c -ss 80.330 112.520 SOURCE4 10 0.6933
|
|
|
1772 cx-cc-nd 65.680 127.750 SOURCE4 12 1.7156
|
|
|
1773 cx-cc-os 68.010 118.080 SOURCE4 10 0.0955
|
|
|
1774 cd-c -cd 64.770 116.170 SOURCE4 19 1.1663
|
|
|
1775 cd-c -cx 63.880 117.460 SOURCE4 13 0.1625
|
|
|
1776 cd-c -n 70.190 111.860 SOURCE3 36 2.3407
|
|
|
1777 cd-c -nc 68.310 115.760 SOURCE4 10 0.7131
|
|
|
1778 cd-c -nd 68.300 113.750 SOURCE4 14 0.0860
|
|
|
1779 cd-c -o 68.910 125.710 SOURCE3 66 2.4784
|
|
|
1780 cd-c -oh 70.770 113.840 SOURCE4 35 1.1033
|
|
|
1781 cd-c -os 70.500 112.300 SOURCE3 6 2.7842
|
|
|
1782 ce-c -ce 64.340 115.790 SOURCE4 73 0.4467
|
|
|
1783 ce-c -cf 64.040 116.890 SOURCE4 11 1.6021
|
|
|
1784 ce-c -cx 63.950 116.250 SOURCE4 6 0.6351
|
|
|
1785 ce-c -h4 46.930 114.880 SOURCE4 19 0.3355
|
|
|
1786 ce-c -ha 46.930 115.220 SOURCE3 7 2.4188
|
|
|
1787 ce-c -n 68.880 115.010 SOURCE3 2 0.5478
|
|
|
1788 ce-c -o 69.270 122.920 SOURCE3 17 3.5085
|
|
|
1789 ce-c -oh 70.250 114.300 SOURCE4 94 1.5074
|
|
|
1790 ce-c -os 70.050 112.620 SOURCE4 125 2.0061
|
|
|
1791 ce-c -s 81.120 117.800 SOURCE3 1 0.0000
|
|
|
1792 ce-c -ss 80.920 110.390 SOURCE4 5 0.6050
|
|
|
1793 cf-c -cf 64.070 116.780 SOURCE3 1 same_as_ce-c-ce
|
|
|
1794 cf-c -ha 46.930 115.220 SOURCE3 7 same_as_ce-c-ha
|
|
|
1795 cf-c -n 68.800 115.290 SOURCE4 30 1.1758
|
|
|
1796 cf-c -o 69.270 122.920 SOURCE3 17 3.5085
|
|
|
1797 cf-c -oh 70.490 113.530 SOURCE4 34 2.1382
|
|
|
1798 cf-c -os 70.720 110.510 SOURCE4 24 0.9128
|
|
|
1799 cf-c -s 81.120 117.800 SOURCE3 1 same_as_ce-c-s
|
|
|
1800 cg-c -cg 65.440 115.380 SOURCE3 1 0.0000
|
|
|
1801 cg-c -ha 47.800 113.900 SOURCE2 1 0.0000
|
|
|
1802 cg-c -o 70.210 122.310 SOURCE3 2 0.0000
|
|
|
1803 c -c -h4 44.620 116.360 SOURCE4 5 0.5586
|
|
|
1804 h4-cc-n 50.390 117.620 SOURCE3 53 0.9721
|
|
|
1805 h4-cc-na 50.220 119.660 SOURCE3 294 2.4702
|
|
|
1806 h4-cc-nc 50.000 120.030 SOURCE3 16 2.3863
|
|
|
1807 h4-cc-nd 51.390 119.110 SOURCE3 135 1.6946
|
|
|
1808 h4-cc-os 52.270 111.890 SOURCE3 61 2.3500
|
|
|
1809 h4-cc-ss 54.360 117.750 SOURCE3 40 3.1156
|
|
|
1810 h5-cc-n 50.870 115.610 SOURCE4 10 0.8505
|
|
|
1811 h5-cc-na 49.760 122.100 SOURCE3 16 1.4626
|
|
|
1812 h5-cc-nc 49.290 123.700 SOURCE3 6 0.3547
|
|
|
1813 h5-cc-nd 50.130 125.380 SOURCE3 40 2.2157
|
|
|
1814 h5-cc-os 51.300 116.330 SOURCE3 12 3.2919
|
|
|
1815 h5-cc-ss 53.390 122.000 SOURCE3 6 0.7237
|
|
|
1816 c -c -ha 44.850 115.430 SOURCE2 3 0.6549
|
|
|
1817 ha-cc-na 49.820 121.500 SOURCE2 1 0.0000
|
|
|
1818 ha-cc-nc 50.730 116.540 SOURCE3 5 1.4482
|
|
|
1819 ha-cc-nd 51.410 118.880 SOURCE3 20 2.8923
|
|
|
1820 ha-cc-os 52.490 110.860 SOURCE3 7 1.3846
|
|
|
1821 ha-cc-pd 42.350 121.760 SOURCE3 84 same_as_ha-cd-pc
|
|
|
1822 ha-cc-ss 53.490 121.640 SOURCE2 5 1.3276
|
|
|
1823 ch-c -ch 65.440 115.380 SOURCE3 1 same_as_cg-c-cg
|
|
|
1824 ch-c -ha 47.800 113.900 SOURCE2 1 same_as_cg-c-ha
|
|
|
1825 ch-c -o 70.210 122.310 SOURCE3 2 same_as_cg-c-o
|
|
|
1826 cl-c -cl 63.330 111.300 SOURCE2 1 0.0000
|
|
|
1827 cl-c -f 63.490 112.000 SOURCE2 1 0.0000
|
|
|
1828 cl-c -ha 43.460 109.900 SOURCE2 1 0.0000
|
|
|
1829 cl-c -o 64.280 121.510 SOURCE3 6 1.6987
|
|
|
1830 cl-c -s 77.210 127.600 SOURCE2 1 0.0000
|
|
|
1831 c -c -n 67.530 112.140 SOURCE4 53 2.1247
|
|
|
1832 na-cc-nc 70.660 121.830 SOURCE4 169 1.0340
|
|
|
1833 na-cc-nd 74.780 112.020 SOURCE3 17 2.2434
|
|
|
1834 na-cc-no 68.480 124.900 SOURCE4 48 0.7933
|
|
|
1835 na-cc-oh 73.310 117.260 SOURCE4 16 0.9090
|
|
|
1836 na-cc-sx 80.050 117.040 SOURCE4 13 0.4187
|
|
|
1837 na-cc-sy 79.760 120.550 SOURCE4 7 1.7547
|
|
|
1838 n -cc-c 68.190 116.060 SOURCE3 1 0.0000
|
|
|
1839 nc-cc-nd 72.510 118.690 SOURCE3 9 6.6642
|
|
|
1840 nc-cc-nh 72.700 115.660 SOURCE4 12 1.0083
|
|
|
1841 nc-cc-no 69.310 121.540 SOURCE4 7 0.9221
|
|
|
1842 nc-cc-ss 81.790 119.860 SOURCE3 2 0.0000
|
|
|
1843 nd-cc-nd 70.880 128.170 SOURCE4 7 0.0269
|
|
|
1844 nd-cc-ne 69.290 129.660 SOURCE4 7 0.4306
|
|
|
1845 nd-cc-nh 72.410 120.110 SOURCE3 5 0.9313
|
|
|
1846 nd-cc-no 69.900 122.680 SOURCE4 16 0.3393
|
|
|
1847 nd-cc-oh 72.800 122.190 SOURCE4 11 0.7091
|
|
|
1848 nd-cc-os 74.240 115.060 SOURCE4 109 2.3512
|
|
|
1849 nd-cc-sh 79.410 124.920 SOURCE4 5 0.9563
|
|
|
1850 nd-cc-ss 84.180 114.510 SOURCE3 8 0.3449
|
|
|
1851 nd-cc-sx 76.960 127.600 SOURCE4 14 1.1650
|
|
|
1852 nd-cc-sy 79.280 123.080 SOURCE4 13 1.0531
|
|
|
1853 ne-cc-ss 82.750 116.990 SOURCE4 7 0.1657
|
|
|
1854 nh-cc-nh 72.930 115.960 SOURCE3 1 0.0000
|
|
|
1855 nh-cc-os 72.780 117.270 SOURCE4 13 0.7995
|
|
|
1856 nh-cc-ss 81.210 122.040 SOURCE4 80 1.2781
|
|
|
1857 n -cc-n2 74.770 114.480 SOURCE4 15 2.3208
|
|
|
1858 n -cc-na 70.450 122.180 SOURCE4 46 2.2856
|
|
|
1859 n -cc-nc 70.960 120.010 SOURCE4 10 1.5583
|
|
|
1860 n -cc-nd 71.200 122.710 SOURCE4 141 1.6659
|
|
|
1861 n -cc-nh 72.220 116.850 SOURCE4 32 0.7619
|
|
|
1862 no-cc-os 71.010 117.590 SOURCE4 62 0.2199
|
|
|
1863 no-cc-ss 80.690 121.100 SOURCE4 10 0.0957
|
|
|
1864 n -cc-ss 80.680 123.050 SOURCE4 38 1.0101
|
|
|
1865 c -c -o 67.160 120.990 SOURCE4 233 2.0333
|
|
|
1866 c -c -oh 68.200 113.230 SOURCE3 5 0.5615
|
|
|
1867 c -c -os 68.180 111.390 SOURCE4 14 0.4038
|
|
|
1868 os-cc-ss 78.460 132.010 SOURCE3 1 0.0000
|
|
|
1869 ss-cc-ss 100.050 121.280 SOURCE4 20 2.4461
|
|
|
1870 ss-cc-sy 98.380 121.770 SOURCE4 20 0.4970
|
|
|
1871 cx-c -cx 85.450 64.600 SOURCE2 1 0.0000
|
|
|
1872 cx-c -n 68.690 114.490 SOURCE4 23 1.4914
|
|
|
1873 cx-c -o 68.880 122.820 SOURCE4 97 2.2075
|
|
|
1874 cx-c -oh 70.490 112.320 SOURCE4 10 0.6413
|
|
|
1875 cx-c -os 70.060 111.480 SOURCE4 16 1.3998
|
|
|
1876 cy-c -cy 70.140 90.550 SOURCE2 2 2.4500
|
|
|
1877 cy-c -n 75.430 91.540 SOURCE4 249 0.5104
|
|
|
1878 cy-c -o 64.270 135.040 SOURCE4 253 1.3450
|
|
|
1879 cy-c -oh 69.090 112.480 SOURCE4 5 1.0793
|
|
|
1880 cy-c -os 74.550 94.890 SOURCE4 8 0.6016
|
|
|
1881 c2-cd-c3 63.270 126.110 SOURCE3 2 0.0000
|
|
|
1882 c2-cd-ca 64.430 128.220 SOURCE3 1 same_as_c2-cc-ca
|
|
|
1883 c2-cd-cc 69.090 117.020 SOURCE3 2 same_as_c2-cc-cd
|
|
|
1884 c2-cd-cd 65.270 125.410 SOURCE3 3 2.0867
|
|
|
1885 c2-cd-ha 48.690 122.720 SOURCE3 2 same_as_c2-cc-ha
|
|
|
1886 c2-cd-n 67.740 126.900 SOURCE3 1 same_as_c2-cc-n
|
|
|
1887 c2-cd-os 70.530 119.310 SOURCE3 2 same_as_c2-cc-os
|
|
|
1888 c3-cd-ca 64.050 117.810 SOURCE3 8 same_as_c3-cc-ca
|
|
|
1889 c3-cd-cc 64.810 119.450 SOURCE3 35 8.2040
|
|
|
1890 c3-cd-cd 64.660 115.970 SOURCE3 4 3.0507
|
|
|
1891 c3-cd-ce 65.260 117.840 SOURCE3 1 same_as_c3-cc-cf
|
|
|
1892 c3-cd-ha 45.110 121.520 SOURCE3 32 3.2091
|
|
|
1893 c3-cd-n2 64.650 131.550 SOURCE3 1 same_as_c3-cc-n2
|
|
|
1894 c3-cd-n 65.600 121.760 SOURCE4 15 1.7884
|
|
|
1895 c3-cd-na 65.670 122.140 SOURCE4 155 1.5600
|
|
|
1896 c3-cd-nc 66.940 119.910 SOURCE4 200 1.6430
|
|
|
1897 c3-cd-nd 65.900 120.920 SOURCE4 243 0.8832
|
|
|
1898 c3-cd-os 67.630 116.540 SOURCE4 76 0.6353
|
|
|
1899 c3-cd-ss 77.510 121.530 SOURCE4 26 1.4478
|
|
|
1900 ca-cd-cc 68.230 113.510 SOURCE3 26 7.4229
|
|
|
1901 ca-cd-cd 67.660 111.040 SOURCE3 9 7.9455
|
|
|
1902 ca-cd-ce 65.000 125.100 SOURCE4 9 1.9265
|
|
|
1903 ca-cd-h4 45.570 128.660 SOURCE3 10 3.1167
|
|
|
1904 ca-cd-ha 46.400 124.040 SOURCE3 34 3.6691
|
|
|
1905 ca-cd-n 72.510 104.870 SOURCE3 1 same_as_ca-cc-n
|
|
|
1906 ca-cd-na 67.030 123.450 SOURCE4 39 1.9138
|
|
|
1907 ca-cd-nc 70.230 115.050 SOURCE3 6 4.3938
|
|
|
1908 ca-cd-nd 67.650 120.810 SOURCE4 116 1.2165
|
|
|
1909 ca-cd-oh 69.080 119.320 SOURCE4 9 1.2731
|
|
|
1910 ca-cd-os 70.040 114.450 SOURCE4 76 2.2248
|
|
|
1911 ca-cd-ss 79.130 119.640 SOURCE4 15 1.8842
|
|
|
1912 c -cd-c2 65.380 121.760 SOURCE3 1 same_as_c-cc-c2
|
|
|
1913 c -cd-c3 63.560 117.570 SOURCE4 122 1.4868
|
|
|
1914 c -cd-c 63.410 121.180 SOURCE4 16 1.9017
|
|
|
1915 c -cd-ca 63.550 122.950 SOURCE3 1 same_as_c-cc-ca
|
|
|
1916 c -cd-cc 65.280 121.320 SOURCE4 789 2.4126
|
|
|
1917 cc-cd-cc 68.010 119.800 SOURCE4 91 1.1370
|
|
|
1918 cc-cd-cd 68.160 114.190 SOURCE3 517 6.5960
|
|
|
1919 cc-cd-cf 64.080 126.280 SOURCE4 71 2.2936
|
|
|
1920 cc-cd-ch 64.920 126.050 SOURCE4 30 1.4695
|
|
|
1921 cc-cd-cl 61.810 123.620 SOURCE4 14 1.9282
|
|
|
1922 cc-cd-cy 63.930 122.130 SOURCE4 10 0.8509
|
|
|
1923 c -cd-cd 63.720 122.690 SOURCE3 2 0.0000
|
|
|
1924 c -cd-cf 63.000 123.100 SOURCE4 5 2.3108
|
|
|
1925 cc-cd-h4 47.190 129.110 SOURCE3 418 3.1355
|
|
|
1926 cc-cd-ha 48.350 122.890 SOURCE3 584 2.9334
|
|
|
1927 c -cd-cl 62.750 116.190 SOURCE4 5 1.0839
|
|
|
1928 cc-cd-n 70.720 115.520 SOURCE3 52 1.3322
|
|
|
1929 cc-cd-na 72.910 109.420 SOURCE3 265 2.6051
|
|
|
1930 cc-cd-nc 69.420 123.820 SOURCE4 14 0.3678
|
|
|
1931 cc-cd-nd 72.030 111.680 SOURCE4 1078 1.9168
|
|
|
1932 cc-cd-nh 68.700 123.880 SOURCE4 105 2.2114
|
|
|
1933 cc-cd-oh 69.540 123.710 SOURCE4 47 1.3029
|
|
|
1934 cc-cd-os 69.960 120.300 SOURCE3 64 5.4354
|
|
|
1935 cc-cd-ss 82.380 112.740 SOURCE4 192 2.2341
|
|
|
1936 cc-cd-sy 76.890 124.690 SOURCE4 22 0.6891
|
|
|
1937 cd-cd-cd 67.880 110.700 SOURCE3 54 3.4091
|
|
|
1938 cd-cd-ce 65.800 122.560 SOURCE4 38 1.7758
|
|
|
1939 cd-cd-cf 62.580 127.560 SOURCE4 32 2.4879
|
|
|
1940 cd-cd-ch 63.320 127.380 SOURCE4 21 0.9462
|
|
|
1941 cd-cd-cy 63.170 120.930 SOURCE4 6 1.2205
|
|
|
1942 cd-cd-h4 45.560 129.470 SOURCE3 171 2.2734
|
|
|
1943 cd-cd-ha 47.020 121.510 SOURCE4 1245 2.1421
|
|
|
1944 cd-cd-n2 69.520 121.150 SOURCE3 6 0.4642
|
|
|
1945 cd-cd-n 67.950 119.890 SOURCE3 36 0.2095
|
|
|
1946 cd-cd-na 72.210 106.800 SOURCE3 33 same_as_cc-cc-na
|
|
|
1947 cd-cd-nc 71.150 112.560 SOURCE3 141 4.2871
|
|
|
1948 cd-cd-nd 67.440 122.020 SOURCE4 101 2.1232
|
|
|
1949 cd-cd-nh 68.260 120.050 SOURCE4 86 1.2878
|
|
|
1950 cd-cd-oh 68.090 123.300 SOURCE4 17 2.3237
|
|
|
1951 cd-cd-os 69.300 117.360 SOURCE4 112 1.9292
|
|
|
1952 cd-cd-pc 63.840 115.360 SOURCE3 84 3.2889
|
|
|
1953 cd-cd-ss 78.930 120.470 SOURCE4 29 1.6911
|
|
|
1954 ce-cd-nd 68.130 124.900 SOURCE4 5 2.3975
|
|
|
1955 cf-cd-na 66.090 124.600 SOURCE4 8 1.6033
|
|
|
1956 cf-cd-nc 67.940 120.490 SOURCE4 26 1.3524
|
|
|
1957 cf-cd-nd 66.910 121.180 SOURCE4 29 1.3143
|
|
|
1958 cf-cd-os 68.380 117.800 SOURCE4 7 1.1308
|
|
|
1959 cf-cd-ss 77.470 123.670 SOURCE4 7 1.5823
|
|
|
1960 c -cd-h4 46.770 118.190 SOURCE4 8 0.2226
|
|
|
1961 c -cd-ha 46.990 117.020 SOURCE3 56 1.9713
|
|
|
1962 cl-cd-nc 63.230 125.300 SOURCE3 1 same_as_cl-cc-nd
|
|
|
1963 c -cd-n2 68.580 120.890 SOURCE3 1 same_as_c-cc-n2
|
|
|
1964 c -cd-n 68.190 116.060 SOURCE3 1 same_as_n-cc-c
|
|
|
1965 c -cd-nc 67.450 121.860 SOURCE4 46 2.4699
|
|
|
1966 c -cd-nd 64.310 130.800 SOURCE3 1 0.0000
|
|
|
1967 c -cd-oh 69.870 114.020 SOURCE4 18 0.9546
|
|
|
1968 c -cd-os 68.070 118.550 SOURCE4 26 2.1350
|
|
|
1969 h4-cd-n 50.390 117.620 SOURCE3 53 0.9721
|
|
|
1970 h4-cd-na 50.220 119.660 SOURCE3 294 2.4702
|
|
|
1971 h4-cd-nc 51.390 119.110 SOURCE3 135 1.6946
|
|
|
1972 h4-cd-nd 50.000 120.030 SOURCE3 16 2.3863
|
|
|
1973 h4-cd-os 52.270 111.890 SOURCE3 61 2.3500
|
|
|
1974 h4-cd-ss 54.360 117.750 SOURCE3 40 3.1156
|
|
|
1975 h5-cd-n 50.820 115.830 SOURCE4 10 0.2888
|
|
|
1976 h5-cd-na 49.760 122.100 SOURCE3 16 1.4626
|
|
|
1977 h5-cd-nc 50.130 125.380 SOURCE3 40 2.2157
|
|
|
1978 h5-cd-nd 49.290 123.700 SOURCE3 6 0.3547
|
|
|
1979 h5-cd-os 51.300 116.330 SOURCE3 12 3.2919
|
|
|
1980 h5-cd-ss 53.390 122.000 SOURCE3 6 0.7237
|
|
|
1981 ha-cd-na 49.820 121.500 SOURCE2 1 same_as_ha-cc-na
|
|
|
1982 ha-cd-nc 51.410 118.880 SOURCE3 20 2.8923
|
|
|
1983 ha-cd-nd 50.730 116.540 SOURCE3 5 1.4482
|
|
|
1984 ha-cd-os 52.490 110.860 SOURCE3 7 1.3846
|
|
|
1985 ha-cd-pc 42.350 121.760 SOURCE3 84 2.2216
|
|
|
1986 ha-cd-ss 53.490 121.640 SOURCE2 5 same_as_ha-cc-ss
|
|
|
1987 na-cd-nc 74.780 112.020 SOURCE3 17 2.2434
|
|
|
1988 na-cd-nd 70.890 121.040 SOURCE4 62 1.4580
|
|
|
1989 na-cd-nh 72.430 116.980 SOURCE4 46 1.4937
|
|
|
1990 na-cd-ss 84.890 111.460 SOURCE4 20 0.8600
|
|
|
1991 nc-cd-nd 73.390 115.840 SOURCE4 213 1.4060
|
|
|
1992 nc-cd-nh 72.410 120.110 SOURCE3 5 0.9313
|
|
|
1993 nc-cd-oh 73.040 120.890 SOURCE4 11 1.5340
|
|
|
1994 nc-cd-os 73.420 117.640 SOURCE4 100 1.8409
|
|
|
1995 nc-cd-ss 84.180 114.510 SOURCE3 8 0.3449
|
|
|
1996 nd-cd-nd 69.470 125.580 SOURCE4 13 0.4672
|
|
|
1997 nd-cd-nh 72.140 117.470 SOURCE4 23 1.5450
|
|
|
1998 nd-cd-ss 81.790 119.860 SOURCE3 2 same_as_nc-cc-ss
|
|
|
1999 nh-cd-nh 72.930 115.960 SOURCE3 1 same_as_nh-cc-nh
|
|
|
2000 nh-cd-os 73.160 116.070 SOURCE4 12 0.5342
|
|
|
2001 nh-cd-ss 81.480 121.220 SOURCE4 11 1.1514
|
|
|
2002 n -cd-na 70.500 122.010 SOURCE4 13 1.2061
|
|
|
2003 n -cd-nc 70.990 123.410 SOURCE4 88 0.9565
|
|
|
2004 n -cd-nd 69.060 126.700 SOURCE4 54 0.3231
|
|
|
2005 n -cd-nh 72.210 116.880 SOURCE4 47 0.3458
|
|
|
2006 n -cd-ss 80.730 122.890 SOURCE4 7 1.1978
|
|
|
2007 oh-cd-os 75.470 111.610 SOURCE4 6 1.1909
|
|
|
2008 os-cd-ss 78.460 132.010 SOURCE3 1 same_as_os-cc-ss
|
|
|
2009 ss-cd-ss 99.630 122.300 SOURCE3 2 same_as_ss-cc-ss
|
|
|
2010 ss-cd-sy 98.720 121.620 SOURCE4 19 0.4931
|
|
|
2011 c2-ce-c3 64.300 122.890 SOURCE3 7 1.0449
|
|
|
2012 c2-ce-ca 65.160 123.080 SOURCE3 6 2.1589
|
|
|
2013 c2-ce-cc 65.550 123.840 SOURCE4 49 2.1264
|
|
|
2014 c2-ce-ce 65.730 123.080 SOURCE3 12 0.6518
|
|
|
2015 c2-ce-cg 66.680 121.580 SOURCE4 18 1.3663
|
|
|
2016 c2-ce-cl 62.220 119.510 SOURCE4 24 1.4963
|
|
|
2017 c2-ce-h4 48.640 125.580 SOURCE4 11 0.9381
|
|
|
2018 c2-ce-ha 49.560 121.100 SOURCE3 46 2.4054
|
|
|
2019 c2-ce-n1 72.730 117.850 SOURCE4 7 0.3180
|
|
|
2020 c2-ce-n2 70.340 128.700 SOURCE3 1 0.0000
|
|
|
2021 c2-ce-na 69.290 119.190 SOURCE4 5 0.8452
|
|
|
2022 c2-ce-ne 69.730 118.320 SOURCE3 7 1.0468
|
|
|
2023 c2-ce-oh 70.180 123.780 SOURCE4 10 1.8182
|
|
|
2024 c2-ce-p2 61.560 118.240 SOURCE3 1
|
|
|
2025 c2-ce-pe 61.300 118.760 SOURCE3 8 2.3984
|
|
|
2026 c2-ce-px 60.970 119.720 SOURCE3 6 0.5213
|
|
|
2027 c2-ce-py 61.150 122.130 SOURCE3 5 3.1367
|
|
|
2028 c2-ce-sx 78.010 119.870 SOURCE3 5 0.8557
|
|
|
2029 c2-ce-sy 78.410 120.350 SOURCE3 5 0.5401
|
|
|
2030 c3-ce-ca 62.810 119.110 SOURCE4 127 1.8824
|
|
|
2031 c3-ce-cc 63.490 118.180 SOURCE4 22 1.7743
|
|
|
2032 c3-ce-ce 63.910 116.590 SOURCE4 175 1.6539
|
|
|
2033 c3-ce-cf 64.510 122.180 SOURCE4 119 2.0632
|
|
|
2034 c3-ce-cg 63.790 118.480 SOURCE4 8 1.4756
|
|
|
2035 c3-ce-n2 66.940 122.640 SOURCE4 76 2.0781
|
|
|
2036 c3-ce-nf 67.240 120.750 SOURCE4 6 2.1938
|
|
|
2037 c3-ce-nh 65.740 119.900 SOURCE4 5 0.9634
|
|
|
2038 ca-ce-ca 63.870 117.820 SOURCE4 100 0.9790
|
|
|
2039 ca-ce-cc 64.120 118.640 SOURCE4 12 0.8455
|
|
|
2040 ca-ce-ce 63.840 119.620 SOURCE4 14 1.9171
|
|
|
2041 ca-ce-cf 64.090 127.310 SOURCE4 132 1.9691
|
|
|
2042 ca-ce-cl 62.350 114.220 SOURCE4 6 1.3164
|
|
|
2043 ca-ce-h4 46.710 116.860 SOURCE4 74 0.9179
|
|
|
2044 ca-ce-ha 47.080 115.120 SOURCE4 210 1.0763
|
|
|
2045 ca-ce-n2 68.510 120.720 SOURCE3 1 0.0000
|
|
|
2046 ca-ce-nf 67.770 122.500 SOURCE4 11 2.3863
|
|
|
2047 ca-ce-nh 67.850 115.510 SOURCE4 93 0.9284
|
|
|
2048 ca-ce-oh 68.500 117.180 SOURCE4 5 0.5951
|
|
|
2049 ca-ce-os 68.570 115.580 SOURCE4 8 1.0735
|
|
|
2050 ca-ce-ss 77.470 117.730 SOURCE4 5 1.1596
|
|
|
2051 c -ce-c2 65.820 120.420 SOURCE3 13 1.8877
|
|
|
2052 c -ce-c3 63.430 116.630 SOURCE4 169 2.4309
|
|
|
2053 c -ce-c 62.550 122.540 SOURCE4 22 1.3987
|
|
|
2054 c -ce-ca 63.790 117.980 SOURCE4 8 1.5129
|
|
|
2055 cc-ce-cd 63.280 130.360 SOURCE4 5 2.3402
|
|
|
2056 cc-ce-cf 65.060 125.790 SOURCE4 39 1.5227
|
|
|
2057 c -ce-cd 63.740 126.070 SOURCE3 1 same_as_c-cf-cc
|
|
|
2058 c -ce-ce 63.460 120.890 SOURCE4 16 1.8719
|
|
|
2059 c -ce-cf 64.260 126.410 SOURCE3 2 5.7847
|
|
|
2060 c -ce-cg 64.570 118.320 SOURCE4 15 1.0595
|
|
|
2061 cc-ce-h4 47.610 115.400 SOURCE4 29 0.8744
|
|
|
2062 cc-ce-ha 47.630 115.360 SOURCE4 66 0.9385
|
|
|
2063 c -ce-cl 62.010 115.400 SOURCE4 6 1.0958
|
|
|
2064 cc-ce-n2 68.910 121.690 SOURCE4 52 2.2459
|
|
|
2065 cc-ce-nh 67.360 119.170 SOURCE4 8 2.1378
|
|
|
2066 c -ce-cy 72.720 88.220 SOURCE4 19 0.3234
|
|
|
2067 cd-ce-ce 65.140 122.940 SOURCE4 6 0.3490
|
|
|
2068 cd-ce-ha 49.760 115.940 SOURCE4 23 1.6379
|
|
|
2069 ce-ce-ce 64.550 118.740 SOURCE3 1 0.0000
|
|
|
2070 ce-ce-cf 65.490 124.050 SOURCE4 166 1.7004
|
|
|
2071 ce-ce-cl 61.600 117.930 SOURCE4 12 0.2639
|
|
|
2072 ce-ce-h4 47.060 118.000 SOURCE4 10 0.8551
|
|
|
2073 ce-ce-ha 47.500 115.900 SOURCE3 12 0.4670
|
|
|
2074 ce-ce-n1 66.840 127.150 SOURCE3 2 same_as_cf-cf-n1
|
|
|
2075 ce-ce-n2 68.520 123.000 SOURCE3 2 0.0000
|
|
|
2076 ce-ce-oh 69.180 116.890 SOURCE4 11 2.0380
|
|
|
2077 cf-ce-cg 66.060 123.940 SOURCE4 21 1.4852
|
|
|
2078 cf-ce-cy 60.530 137.740 SOURCE4 13 0.3952
|
|
|
2079 cf-ce-h4 49.030 123.760 SOURCE4 5 1.0909
|
|
|
2080 cf-ce-ha 50.180 118.290 SOURCE4 299 1.3038
|
|
|
2081 cf-ce-n1 72.090 120.030 SOURCE4 6 1.9451
|
|
|
2082 cf-ce-n 72.630 108.180 SOURCE4 54 0.5772
|
|
|
2083 cf-ce-nh 69.450 121.520 SOURCE4 12 2.0106
|
|
|
2084 cf-ce-oh 70.830 121.620 SOURCE4 12 0.5995
|
|
|
2085 cg-ce-cg 65.510 118.510 SOURCE4 6 0.9614
|
|
|
2086 cg-ce-ha 47.910 116.610 SOURCE4 12 0.3943
|
|
|
2087 cg-ce-n1 69.540 119.500 SOURCE2 1 0.0000
|
|
|
2088 cg-ce-n2 69.590 121.430 SOURCE4 6 0.8382
|
|
|
2089 c -ce-ha 46.590 117.260 SOURCE3 11 2.7158
|
|
|
2090 c -ce-n 66.170 118.730 SOURCE4 129 1.5548
|
|
|
2091 c -ce-nh 67.880 115.220 SOURCE4 18 2.4886
|
|
|
2092 c -ce-oh 68.230 117.920 SOURCE4 5 1.4580
|
|
|
2093 c -ce-os 69.050 113.780 SOURCE4 21 1.8258
|
|
|
2094 h4-ce-n1 52.650 116.360 SOURCE4 7 0.2182
|
|
|
2095 h4-ce-n2 52.370 121.520 SOURCE4 105 1.2900
|
|
|
2096 h4-ce-ne 49.720 115.810 SOURCE4 7 1.9836
|
|
|
2097 ha-ce-n1 52.770 115.960 SOURCE3 2 same_as_ha-cf-n1
|
|
|
2098 ha-ce-n2 52.850 119.510 SOURCE3 2 0.4623
|
|
|
2099 ha-ce-ne 49.160 118.590 SOURCE3 5 1.1113
|
|
|
2100 ha-ce-nh 50.580 114.990 SOURCE3 1 0.0000
|
|
|
2101 ha-ce-p2 40.610 120.110 SOURCE3 1
|
|
|
2102 ha-ce-pe 40.640 119.330 SOURCE3 6 0.8966
|
|
|
2103 ha-ce-px 40.810 117.900 SOURCE3 6 0.1809
|
|
|
2104 ha-ce-py 41.340 118.720 SOURCE3 3 0.3064
|
|
|
2105 ha-ce-sx 52.960 115.450 SOURCE3 3 0.6640
|
|
|
2106 ha-ce-sy 53.580 114.860 SOURCE3 3 0.4717
|
|
|
2107 n2-ce-nh 71.550 124.860 SOURCE4 83 2.0415
|
|
|
2108 n2-ce-os 74.520 118.130 SOURCE4 6 0.1367
|
|
|
2109 n2-ce-ss 81.510 117.230 SOURCE4 6 2.0518
|
|
|
2110 ne-ce-ne 68.070 123.870 SOURCE3 1 0.0000
|
|
|
2111 ne-ce-nh 71.870 112.910 SOURCE4 12 1.1263
|
|
|
2112 nf-ce-nh 73.250 118.130 SOURCE4 6 0.5842
|
|
|
2113 pe-ce-pe 57.690 129.790 SOURCE3 1 0.0000
|
|
|
2114 py-ce-py 64.070 108.060 SOURCE3 1 0.0000
|
|
|
2115 sx-ce-sx 97.090 120.320 SOURCE3 1 0.0000
|
|
|
2116 sy-ce-sy 98.050 119.970 SOURCE3 1 0.0000
|
|
|
2117 c2-cf-c3 64.300 122.890 SOURCE3 7 same_as_c2-ce-c3
|
|
|
2118 c2-cf-ca 65.160 123.080 SOURCE3 6 same_as_c2-ce-ca
|
|
|
2119 c2-cf-cd 65.810 122.050 SOURCE4 23 1.7894
|
|
|
2120 c2-cf-cf 65.730 123.080 SOURCE3 12 same_as_c2-ce-ce
|
|
|
2121 c2-cf-ch 66.510 122.220 SOURCE3 3 same_as_c2-ce-cg
|
|
|
2122 c2-cf-ha 49.560 121.100 SOURCE3 46 same_as_c2-ce-ha
|
|
|
2123 c2-cf-n2 70.340 128.700 SOURCE3 1 same_as_c2-ce-n2
|
|
|
2124 c2-cf-nf 69.730 118.320 SOURCE3 7 same_as_c2-ce-ne
|
|
|
2125 c2-cf-p2 61.560 118.240 SOURCE3 1 same_as_c2-ce-p2
|
|
|
2126 c2-cf-pf 61.300 118.760 SOURCE3 8 same_as_c2-ce-pe
|
|
|
2127 c2-cf-px 60.970 119.720 SOURCE3 6 same_as_c2-ce-px
|
|
|
2128 c2-cf-py 61.150 122.130 SOURCE3 5 same_as_c2-ce-py
|
|
|
2129 c2-cf-sx 78.010 119.870 SOURCE3 5 same_as_c2-ce-sx
|
|
|
2130 c2-cf-sy 78.410 120.350 SOURCE3 5 same_as_c2-ce-sy
|
|
|
2131 c3-cf-ca 62.650 119.700 SOURCE4 51 1.2029
|
|
|
2132 c3-cf-cd 63.300 118.280 SOURCE4 17 0.8680
|
|
|
2133 c3-cf-ce 64.550 122.030 SOURCE4 102 1.9728
|
|
|
2134 c3-cf-cf 63.520 118.010 SOURCE4 69 0.9443
|
|
|
2135 c3-cf-n2 66.670 123.650 SOURCE4 5 1.9155
|
|
|
2136 ca-cf-ca 64.500 115.530 SOURCE4 12 0.5692
|
|
|
2137 ca-cf-cc 62.810 130.800 SOURCE4 12 1.2696
|
|
|
2138 ca-cf-cd 64.490 116.650 SOURCE4 5 0.8685
|
|
|
2139 ca-cf-ce 64.050 127.440 SOURCE4 186 1.8735
|
|
|
2140 ca-cf-ha 47.060 115.210 SOURCE4 135 0.9402
|
|
|
2141 ca-cf-n2 68.510 120.720 SOURCE3 1 same_as_ca-ce-n2
|
|
|
2142 ca-cf-ne 67.710 122.810 SOURCE4 11 2.3913
|
|
|
2143 ca-cf-oh 69.220 115.690 SOURCE4 6 0.8381
|
|
|
2144 c -cf-c2 65.820 120.420 SOURCE3 13 same_as_c-ce-c2
|
|
|
2145 c -cf-c3 62.670 119.470 SOURCE4 19 1.2665
|
|
|
2146 c -cf-c 63.510 118.850 SOURCE3 1 same_as_c-ce-c
|
|
|
2147 c -cf-cc 63.930 126.070 SOURCE3 1 0.0000
|
|
|
2148 cc-cf-cf 64.530 126.040 SOURCE4 6 1.0648
|
|
|
2149 c -cf-cd 64.140 117.760 SOURCE4 10 1.2451
|
|
|
2150 c -cf-ce 64.260 126.410 SOURCE3 2 same_as_c-ce-cf
|
|
|
2151 cc-cf-ha 50.290 114.810 SOURCE4 16 0.9788
|
|
|
2152 cd-cf-ce 64.650 126.530 SOURCE4 49 2.0998
|
|
|
2153 cd-cf-ha 47.360 115.570 SOURCE4 47 0.8973
|
|
|
2154 cd-cf-n2 69.140 120.020 SOURCE4 17 2.4566
|
|
|
2155 ce-cf-cf 65.420 124.330 SOURCE4 175 1.6942
|
|
|
2156 ce-cf-ch 66.150 123.630 SOURCE4 20 1.3910
|
|
|
2157 ce-cf-ha 50.240 117.980 SOURCE4 356 1.4772
|
|
|
2158 ce-cf-n 72.320 108.630 SOURCE4 10 1.2271
|
|
|
2159 ce-cf-oh 71.100 121.930 SOURCE4 12 1.6250
|
|
|
2160 cf-cf-cf 64.550 118.740 SOURCE3 1 same_as_ce-ce-ce
|
|
|
2161 cf-cf-h4 47.050 117.940 SOURCE4 9 0.8559
|
|
|
2162 cf-cf-ha 47.500 115.900 SOURCE3 12 0.4670
|
|
|
2163 cf-cf-n1 66.650 127.150 SOURCE3 2 2.1936
|
|
|
2164 cf-cf-n2 69.760 118.660 SOURCE4 11 1.2238
|
|
|
2165 c -cf-ha 46.590 117.260 SOURCE3 11 2.7158
|
|
|
2166 ch-cf-ch 66.000 116.750 SOURCE3 1 same_as_cg-ce-cg
|
|
|
2167 ch-cf-ha 47.950 116.400 SOURCE4 6 0.3381
|
|
|
2168 ch-cf-n1 69.330 119.500 SOURCE2 1 same_as_cg-ce-n1
|
|
|
2169 c -cf-n2 70.160 114.880 SOURCE4 5 1.3647
|
|
|
2170 c -cf-n 66.600 116.790 SOURCE4 8 0.8255
|
|
|
2171 c -cf-nh 65.940 122.760 SOURCE3 1 same_as_c-ce-nh
|
|
|
2172 f -c -f 72.220 107.350 SOURCE2 2 0.2500
|
|
|
2173 h4-cf-n2 52.210 122.140 SOURCE4 11 0.9297
|
|
|
2174 h4-cf-ne 52.280 120.210 SOURCE4 6 0.8104
|
|
|
2175 ha-cf-n1 52.480 115.960 SOURCE3 2 3.5425
|
|
|
2176 ha-cf-n2 52.850 119.510 SOURCE3 2 same_as_ha-ce-n2
|
|
|
2177 ha-cf-nf 49.160 118.590 SOURCE3 5 same_as_ha-ce-ne
|
|
|
2178 ha-cf-nh 50.850 114.990 SOURCE3 1 same_as_ha-ce-nh
|
|
|
2179 ha-cf-p2 40.610 120.110 SOURCE3 1 same_as_ha-ce-p2
|
|
|
2180 ha-cf-pf 40.640 119.330 SOURCE3 6 same_as_ha-ce-pe
|
|
|
2181 ha-cf-px 40.810 117.900 SOURCE3 6 same_as_ha-ce-px
|
|
|
2182 ha-cf-py 41.340 118.720 SOURCE3 3 same_as_ha-ce-py
|
|
|
2183 ha-cf-sx 52.960 115.450 SOURCE3 3 same_as_ha-ce-sx
|
|
|
2184 ha-cf-sy 53.580 114.860 SOURCE3 3 same_as_ha-ce-sy
|
|
|
2185 n2-cf-nh 71.540 125.890 SOURCE4 9 1.5587
|
|
|
2186 nf-cf-nf 68.070 123.870 SOURCE3 1 same_as_ne-ce-ne
|
|
|
2187 f -c -o 73.210 123.440 SOURCE3 1
|
|
|
2188 pf-cf-pf 57.690 129.790 SOURCE3 1 same_as_pe-ce-pe
|
|
|
2189 py-cf-py 64.070 108.060 SOURCE3 1 same_as_py-ce-py
|
|
|
2190 f -c -s 80.250 124.000 SOURCE2 1 0.0000
|
|
|
2191 sx-cf-sx 97.090 120.320 SOURCE3 1 same_as_sx-ce-sx
|
|
|
2192 sy-cf-sy 98.050 119.970 SOURCE3 1 same_as_sy-ce-sy
|
|
|
2193 c1-cg-ca 56.530 179.460 SOURCE4 17 0.3461
|
|
|
2194 c1-cg-cc 56.970 178.600 SOURCE4 6 0.3822
|
|
|
2195 c1-cg-ce 56.960 178.000 SOURCE4 6 0.4324
|
|
|
2196 c1-cg-cg 58.180 179.660 SOURCE4 16 0.1241
|
|
|
2197 c1-cg-ne 62.730 170.020 SOURCE3 4 1.1724
|
|
|
2198 c1-cg-pe 56.730 173.290 SOURCE3 11 4.9305
|
|
|
2199 ca-cg-ch 56.940 179.490 SOURCE4 5 0.3022
|
|
|
2200 ca-cg-n1 58.930 179.420 SOURCE4 102 0.6923
|
|
|
2201 c -cg-c1 56.190 179.140 SOURCE3 2 0.0000
|
|
|
2202 cc-cg-n1 59.440 178.460 SOURCE4 24 0.7137
|
|
|
2203 ce-cg-ch 57.380 177.980 SOURCE4 9 0.4223
|
|
|
2204 ce-cg-n1 59.410 177.890 SOURCE4 45 1.1337
|
|
|
2205 n1-cg-ne 65.040 174.070 SOURCE4 14 1.2208
|
|
|
2206 h4-c -o 54.280 120.930 SOURCE4 129 0.5769
|
|
|
2207 h5-c -n 52.390 112.190 SOURCE4 33 0.4220
|
|
|
2208 h5-c -o 53.890 123.260 SOURCE4 38 0.4806
|
|
|
2209 ha-c -ha 37.860 115.610 SOURCE3 4 0.0458
|
|
|
2210 ha-c -i 36.710 110.580 SOURCE3 1 0.0000
|
|
|
2211 ha-c -n 52.400 112.370 SOURCE3 4 0.6424
|
|
|
2212 ha-c -o 54.270 121.940 SOURCE3 51 2.3235
|
|
|
2213 ha-c -oh 53.970 111.820 SOURCE3 4 1.9375
|
|
|
2214 ha-c -os 53.240 110.340 SOURCE3 8 1.9344
|
|
|
2215 ha-c -s 56.030 119.560 SOURCE3 3 0.7586
|
|
|
2216 c1-ch-ca 56.450 180.000 SOURCE3 2 same_as_c1-cg-ca
|
|
|
2217 c1-ch-cf 56.900 178.320 SOURCE3 1 same_as_c1-cg-ce
|
|
|
2218 c1-ch-ch 58.120 180.000 SOURCE3 2 same_as_c1-cg-cg
|
|
|
2219 c1-ch-nf 62.730 170.020 SOURCE3 4 same_as_c1-cg-ne
|
|
|
2220 c1-ch-pf 56.730 173.290 SOURCE3 11 same_as_c1-cg-pe
|
|
|
2221 ca-ch-cg 56.900 179.740 SOURCE4 8 0.2890
|
|
|
2222 ca-ch-n1 58.830 180.000 SOURCE3 1 same_as_ca-cg-n1
|
|
|
2223 c -ch-c1 56.190 179.140 SOURCE3 2 same_as_c-cg-c1
|
|
|
2224 cd-ch-n1 59.410 178.620 SOURCE4 26 0.2919
|
|
|
2225 cf-ch-cg 57.400 177.900 SOURCE4 8 0.4883
|
|
|
2226 cf-ch-n1 59.370 178.120 SOURCE4 22 1.5200
|
|
|
2227 cg-ch-ch 58.680 179.670 SOURCE4 7 0.1439
|
|
|
2228 n1-ch-nf 64.660 176.170 SOURCE2 3 same_as_n1-cg-ne
|
|
|
2229 i -c -i 59.790 116.450 SOURCE3 1 0.0000
|
|
|
2230 i -c -o 55.510 122.020 SOURCE3 4 1.2961
|
|
|
2231 f -cl-f 50.000 87.500 SOURCE2 1 estimated_force_constant
|
|
|
2232 n2-c -n2 71.830 110.310 SOURCE3 1
|
|
|
2233 n2-c -o 73.020 122.500 SOURCE3 1
|
|
|
2234 n4-c -n4 64.710 114.640 SOURCE3 1 0.0000
|
|
|
2235 n4-c -o 69.580 118.830 SOURCE3 4 3.8516
|
|
|
2236 nc-c -o 74.050 123.980 SOURCE4 66 0.9502
|
|
|
2237 nd-c -o 73.720 121.760 SOURCE4 55 1.1138
|
|
|
2238 ne-c -ne 73.220 110.310 SOURCE3 1 0.0000
|
|
|
2239 ne-c -o 72.940 126.030 SOURCE4 39 0.9885
|
|
|
2240 nf-c -nf 73.070 110.310 SOURCE3 1 same_as_ne-c-ne
|
|
|
2241 nf-c -o 73.320 124.390 SOURCE3 3 same_as_ne-c-o
|
|
|
2242 n -c -n 74.800 113.380 SOURCE4 635 1.4358
|
|
|
2243 n -c -nc 72.690 117.050 SOURCE4 54 0.7020
|
|
|
2244 n -c -nd 71.900 117.060 SOURCE4 23 0.9856
|
|
|
2245 n -c -ne 74.440 110.370 SOURCE4 10 1.7492
|
|
|
2246 n -c -o 75.830 122.030 SOURCE3 221 2.3565
|
|
|
2247 n -c -oh 76.220 113.630 SOURCE4 5 1.1209
|
|
|
2248 no-c -no 66.540 109.280 SOURCE3 1
|
|
|
2249 no-c -o 67.950 125.360 SOURCE3 1
|
|
|
2250 n -c -os 76.680 109.280 SOURCE4 318 0.8749
|
|
|
2251 n -c -s 83.180 123.880 SOURCE3 5 1.2935
|
|
|
2252 n -c -sh 83.030 112.610 SOURCE4 8 1.2601
|
|
|
2253 n -c -ss 84.610 110.420 SOURCE4 59 1.5507
|
|
|
2254 oh-c -oh 78.910 110.560 SOURCE3 2 0.5498
|
|
|
2255 oh-c -s 84.340 123.440 SOURCE3 1 0.0000
|
|
|
2256 o -c -o 78.170 130.380 SOURCE4 429 1.0315
|
|
|
2257 o -c -oh 77.380 122.880 SOURCE3 33 2.1896
|
|
|
2258 o -c -os 75.930 123.330 SOURCE4 1708 1.0632
|
|
|
2259 o -c -p2 59.770 123.100 SOURCE3 1
|
|
|
2260 o -c -p3 60.900 120.790 SOURCE3 1
|
|
|
2261 o -c -p5 60.850 121.200 SOURCE4 8 1.2117
|
|
|
2262 o -c -pe 59.440 123.020 SOURCE3 3 0.1404
|
|
|
2263 o -c -pf 59.440 123.020 SOURCE3 3 same_as_o-c-pe
|
|
|
2264 o -c -px 60.640 119.100 SOURCE3 1 0.0000
|
|
|
2265 o -c -py 61.200 121.710 SOURCE4 5 0.3133
|
|
|
2266 o -c -s4 77.510 121.150 SOURCE3 1
|
|
|
2267 o -c -s6 78.060 119.450 SOURCE3 1
|
|
|
2268 o -c -s 86.330 120.440 SOURCE3 2 0.0000
|
|
|
2269 o -c -sh 81.240 121.410 SOURCE3 4 1.4052
|
|
|
2270 os-c -os 76.450 111.380 SOURCE4 12 0.8309
|
|
|
2271 o -c -ss 81.780 122.290 SOURCE3 7 1.9240
|
|
|
2272 os-c -s 83.310 125.030 SOURCE4 18 0.9978
|
|
|
2273 os-c -ss 83.910 113.630 SOURCE4 5 0.7367
|
|
|
2274 o -c -sx 76.880 121.150 SOURCE3 5 3.6452
|
|
|
2275 o -c -sy 78.310 119.320 SOURCE3 5 2.4495
|
|
|
2276 p2-c -p2 58.960 113.750 SOURCE3 1
|
|
|
2277 p3-c -p3 58.400 118.040 SOURCE3 1 0.0000
|
|
|
2278 p3-c -py 67.140 90.080 SOURCE3 1 0.0000
|
|
|
2279 p5-c -p5 57.080 123.760 SOURCE3 1
|
|
|
2280 ca-cp-ca 67.250 118.330 SOURCE4 521 0.6228
|
|
|
2281 ca-cp-cp 64.140 121.140 SOURCE4 979 1.4462
|
|
|
2282 ca-cp-na 68.850 119.430 SOURCE4 21 0.6591
|
|
|
2283 ca-cp-nb 69.270 121.650 SOURCE4 63 0.6564
|
|
|
2284 cp-cp-cp 72.200 90.000 SOURCE3 4 0.0000
|
|
|
2285 cp-cp-cq 62.640 124.480 SOURCE4 5 1.9038
|
|
|
2286 cp-cp-nb 68.050 116.600 SOURCE4 88 1.1887
|
|
|
2287 pe-c -pe 58.620 113.770 SOURCE3 1 0.0000
|
|
|
2288 pf-c -pf 58.620 113.770 SOURCE3 1 same_as_pe-c-pe
|
|
|
2289 nb-cp-nb 71.310 125.720 SOURCE4 5 0.6674
|
|
|
2290 py-c -py 57.520 123.800 SOURCE3 1 0.0000
|
|
|
2291 ca-cq-ca 67.000 118.240 SOURCE4 5 0.2181
|
|
|
2292 ca-cq-cq 64.220 120.410 SOURCE4 12 1.4029
|
|
|
2293 ca-cq-nb 69.270 121.650 SOURCE4 63 same as ca-cp-nb
|
|
|
2294 cp-cq-cq 62.640 124.470 SOURCE4 5 1.0864
|
|
|
2295 cq-cq-cq 72.200 90.000 SOURCE3 4 0.0000
|
|
|
2296 cq-cq-nb 68.050 116.600 SOURCE4 88 same as cp-cp-nb
|
|
|
2297 s4-c -s4 98.110 108.810 SOURCE3 1
|
|
|
2298 s6-c -s6 95.130 115.750 SOURCE3 1
|
|
|
2299 sh-c -sh 100.060 115.330 SOURCE3 1 0.0000
|
|
|
2300 s -c -s 104.130 120.400 SOURCE3 2 1.2766
|
|
|
2301 s -c -sh 99.770 122.760 SOURCE4 11 1.5734
|
|
|
2302 s -c -ss 99.130 125.900 SOURCE3 1 0.0000
|
|
|
2303 ss-c -ss 102.180 113.000 SOURCE3 1 0.0000
|
|
|
2304 sx-c -sx 97.340 108.800 SOURCE3 1 0.0000
|
|
|
2305 sy-c -sy 95.370 115.780 SOURCE3 1 0.0000
|
|
|
2306 c2-cu-cx 58.560 148.210 SOURCE4 6 1.8305
|
|
|
2307 c -cu-cu 94.970 62.600 SOURCE2 1 0.0000
|
|
|
2308 cu-cu-cx 100.970 50.800 SOURCE2 1 0.0000
|
|
|
2309 cu-cu-ha 46.110 147.730 SOURCE2 3 2.0950
|
|
|
2310 cv-cv-cy 73.280 94.170 SOURCE3 2 0.0000
|
|
|
2311 cv-cv-ha 47.300 133.700 SOURCE3 2 0.0000
|
|
|
2312 cx-cv-cx 84.660 63.900 SOURCE2 1 0.0000
|
|
|
2313 cy-cv-ha 42.890 132.140 SOURCE3 2 0.0000
|
|
|
2314 c1-cx-cx 63.100 120.660 SOURCE4 9 0.9067
|
|
|
2315 c2-cx-cx 62.330 120.540 SOURCE4 51 2.2377
|
|
|
2316 c2-cx-h1 46.630 115.780 SOURCE4 8 0.2332
|
|
|
2317 c2-cx-hc 46.770 115.100 SOURCE4 12 0.7463
|
|
|
2318 c2-cx-os 67.140 116.170 SOURCE4 14 1.2782
|
|
|
2319 c3-cx-c3 63.000 114.480 SOURCE4 46 1.9627
|
|
|
2320 c3-cx-cx 61.820 120.060 SOURCE4 448 2.1467
|
|
|
2321 c3-cx-h1 45.870 115.420 SOURCE4 89 1.1096
|
|
|
2322 c3-cx-hc 46.120 114.160 SOURCE4 85 1.1118
|
|
|
2323 c3-cx-n3 64.310 118.500 SOURCE4 17 2.4897
|
|
|
2324 c3-cx-os 66.570 115.500 SOURCE4 161 1.3016
|
|
|
2325 ca-cx-cx 61.860 122.180 SOURCE4 65 1.6898
|
|
|
2326 ca-cx-h1 46.810 114.570 SOURCE4 7 0.6498
|
|
|
2327 ca-cx-hc 47.050 113.410 SOURCE4 18 0.7843
|
|
|
2328 ca-cx-oh 69.250 112.930 SOURCE3 1 0.0000
|
|
|
2329 ca-cx-os 66.420 118.500 SOURCE4 6 0.7514
|
|
|
2330 c -cx-c3 62.910 116.930 SOURCE4 18 1.8253
|
|
|
2331 cc-cx-cx 63.040 118.970 SOURCE4 30 0.7725
|
|
|
2332 cc-cx-hc 47.440 113.840 SOURCE4 15 0.6682
|
|
|
2333 c -cx-cx 62.960 117.960 SOURCE4 147 1.8483
|
|
|
2334 cd-cx-cx 62.450 120.460 SOURCE4 9 0.8796
|
|
|
2335 c -cx-h1 46.270 117.250 SOURCE4 24 0.7935
|
|
|
2336 c -cx-hc 46.420 116.530 SOURCE4 36 1.2830
|
|
|
2337 cl-cx-cl 62.910 114.200 SOURCE2 1 0.0000
|
|
|
2338 cl-cx-cx 60.790 120.100 SOURCE4 15 0.5917
|
|
|
2339 cl-cx-h1 43.410 111.430 SOURCE3 1 0.0000
|
|
|
2340 cl-cx-hc 42.580 115.800 SOURCE2 1 0.0000
|
|
|
2341 c -cx-os 67.250 115.590 SOURCE4 36 0.8227
|
|
|
2342 cu-cx-cu 91.530 54.600 SOURCE2 1 0.0000
|
|
|
2343 cu-cx-cx 88.720 58.500 SOURCE4 7 0.1333
|
|
|
2344 cu-cx-hc 45.490 118.090 SOURCE4 7 1.0126
|
|
|
2345 cx-cx-cx 87.900 60.000 SOURCE4 681 0.6259
|
|
|
2346 cx-cx-cy 67.540 100.530 SOURCE3 4 0.0000
|
|
|
2347 cx-cx-f 64.530 117.930 SOURCE4 7 1.1613
|
|
|
2348 cx-cx-h1 45.450 119.660 SOURCE3 12 0.4529
|
|
|
2349 cx-cx-hc 45.790 117.920 SOURCE3 92 1.1927
|
|
|
2350 cx-cx-hx 45.470 119.620 SOURCE4 9 0.1118
|
|
|
2351 cx-cx-n3 91.170 59.590 SOURCE4 154 0.3104
|
|
|
2352 cx-cx-na 62.940 125.850 SOURCE4 16 2.0385
|
|
|
2353 cx-cx-nh 92.030 59.150 SOURCE4 116 0.6758
|
|
|
2354 cx-cx-os 93.610 59.070 SOURCE4 306 0.5253
|
|
|
2355 cy-cx-hc 43.980 125.430 SOURCE3 2 0.0000
|
|
|
2356 f -cx-f 70.610 106.900 SOURCE2 2 1.4000
|
|
|
2357 f -cx-h1 50.350 111.680 SOURCE3 1 0.0000
|
|
|
2358 f -cx-hc 50.220 112.300 SOURCE2 1 0.0000
|
|
|
2359 h1-cx-h1 38.380 115.450 SOURCE4 230 0.3302
|
|
|
2360 h1-cx-n3 47.970 116.430 SOURCE4 173 1.4531
|
|
|
2361 h1-cx-n 49.060 115.420 SOURCE4 12 1.0443
|
|
|
2362 h1-cx-na 49.960 108.670 SOURCE4 8 1.6134
|
|
|
2363 h1-cx-nh 48.500 116.320 SOURCE4 151 1.0310
|
|
|
2364 h1-cx-os 50.010 115.170 SOURCE3 8 0.0226
|
|
|
2365 h2-cx-h2 37.870 119.430 SOURCE3 1 0.0000
|
|
|
2366 h2-cx-n2 47.550 117.180 SOURCE3 4 0.0000
|
|
|
2367 hc-cx-hc 38.580 114.470 SOURCE3 19 0.3295
|
|
|
2368 hc-cx-os 50.250 114.100 SOURCE2 1 0.0000
|
|
|
2369 hx-cx-n4 47.620 114.470 SOURCE4 8 0.1059
|
|
|
2370 n2-cx-n2 102.060 50.160 SOURCE3 1 0.0000
|
|
|
2371 n -cx-oh 70.160 119.750 SOURCE3 2 0.0000
|
|
|
2372 n -cx-os 92.710 65.980 SOURCE3 1 0.0000
|
|
|
2373 oh-cx-oh 76.670 107.850 SOURCE3 1 0.0000
|
|
|
2374 oh-cx-os 71.640 118.120 SOURCE3 4 1.3581
|
|
|
2375 os-cx-os 70.900 115.840 SOURCE4 7 2.0760
|
|
|
2376 c2-cy-cy 66.570 100.400 SOURCE2 1 0.0000
|
|
|
2377 c3-cy-c3 63.190 111.580 SOURCE4 15 1.0060
|
|
|
2378 c3-cy-cy 60.760 118.700 SOURCE4 293 1.8510
|
|
|
2379 c3-cy-h1 46.160 111.770 SOURCE4 119 0.4412
|
|
|
2380 c3-cy-hc 46.210 111.550 SOURCE3 5 0.6276
|
|
|
2381 c3-cy-n3 65.280 112.920 SOURCE3 2 0.0000
|
|
|
2382 c3-cy-n 68.320 104.050 SOURCE4 122 0.5745
|
|
|
2383 c3-cy-os 66.990 111.960 SOURCE4 11 1.0668
|
|
|
2384 c -cy-c3 61.780 116.720 SOURCE4 129 0.5236
|
|
|
2385 cc-cy-cy 60.440 121.790 SOURCE4 6 0.2155
|
|
|
2386 c -cy-cy 71.810 84.990 SOURCE4 263 0.6952
|
|
|
2387 cd-cy-cy 60.650 120.880 SOURCE4 13 0.5333
|
|
|
2388 ce-cy-h2 45.500 117.250 SOURCE4 17 0.5351
|
|
|
2389 ce-cy-n 74.690 88.020 SOURCE4 14 0.1416
|
|
|
2390 ce-cy-ss 74.010 121.330 SOURCE4 13 0.1599
|
|
|
2391 c -cy-h1 45.890 113.100 SOURCE4 71 0.7655
|
|
|
2392 c -cy-hc 45.750 113.850 SOURCE3 8 0.2067
|
|
|
2393 cl-cy-cy 61.910 112.000 SOURCE3 2 0.0000
|
|
|
2394 cl-cy-h1 44.060 106.590 SOURCE3 1 0.0000
|
|
|
2395 cl-cy-hc 42.600 114.000 SOURCE2 1 0.0000
|
|
|
2396 c -cy-n 64.320 117.390 SOURCE4 70 1.0742
|
|
|
2397 c -cy-os 66.270 114.420 SOURCE4 6 1.2052
|
|
|
2398 cv-cy-cy 71.460 86.670 SOURCE4 6 1.1600
|
|
|
2399 cv-cy-hc 46.060 114.470 SOURCE4 7 0.4307
|
|
|
2400 cx-cy-cy 66.080 101.230 SOURCE3 4 0.0000
|
|
|
2401 cx-cy-hc 45.250 118.300 SOURCE2 3 5.7799
|
|
|
2402 cy-cy-cy 70.160 87.610 SOURCE3 32 1.5407
|
|
|
2403 cy-cy-f 64.550 112.870 SOURCE4 13 1.6772
|
|
|
2404 cy-cy-h1 44.870 114.840 SOURCE3 20 2.5651
|
|
|
2405 cy-cy-h2 44.510 116.770 SOURCE4 83 0.8683
|
|
|
2406 cy-cy-hc 44.820 115.140 SOURCE3 114 0.8364
|
|
|
2407 cy-cy-n3 73.470 87.580 SOURCE3 4 0.6135
|
|
|
2408 cy-cy-n 65.220 112.130 SOURCE3 31 2.0700
|
|
|
2409 cy-cy-na 63.370 119.700 SOURCE4 9 0.3333
|
|
|
2410 cy-cy-oh 66.000 114.190 SOURCE3 4 0.0000
|
|
|
2411 cy-cy-os 66.410 111.770 SOURCE4 18 2.1334
|
|
|
2412 cy-cy-s6 74.590 117.460 SOURCE4 7 1.2423
|
|
|
2413 cy-cy-ss 74.450 118.180 SOURCE4 55 0.9860
|
|
|
2414 h1-cy-h1 39.010 109.720 SOURCE3 6 0.8087
|
|
|
2415 h1-cy-n3 48.210 113.360 SOURCE3 6 1.4509
|
|
|
2416 h1-cy-n 49.100 111.180 SOURCE4 141 0.5848
|
|
|
2417 h1-cy-oh 50.890 111.490 SOURCE3 2 0.0000
|
|
|
2418 h1-cy-os 50.530 110.940 SOURCE3 8 0.6522
|
|
|
2419 h1-cy-s6 51.950 112.570 SOURCE4 5 1.2943
|
|
|
2420 h2-cy-n 48.420 114.440 SOURCE4 88 0.7114
|
|
|
2421 h2-cy-os 50.970 109.190 SOURCE4 6 0.4162
|
|
|
2422 h2-cy-s6 53.300 106.850 SOURCE4 6 0.3975
|
|
|
2423 h2-cy-ss 52.700 109.730 SOURCE4 92 0.7424
|
|
|
2424 hc-cy-hc 39.240 109.040 SOURCE3 28 0.5962
|
|
|
2425 n -cy-os 71.620 107.500 SOURCE4 9 2.3773
|
|
|
2426 n -cy-s6 82.570 103.450 SOURCE4 6 0.7197
|
|
|
2427 n -cy-ss 82.030 105.120 SOURCE4 69 0.3987
|
|
|
2428 nh-cz-nh 72.970 120.170 SOURCE4 26 0.3964
|
|
|
2429 br-n1-c1 51.100 180.000 HF/6-31G* 1
|
|
|
2430 c1-n1-c1 64.910 179.920 HF/6-31G* 1
|
|
|
2431 c1-n1-c2 60.250 177.730 HF/6-31G* 1
|
|
|
2432 c1-n1-c3 54.830 180.000 HF/6-31G* 1
|
|
|
2433 c1-n1-ca 56.970 179.990 HF/6-31G* 1
|
|
|
2434 c1-n1-cl 53.870 179.950 HF/6-31G* 1
|
|
|
2435 c1-n1-f 55.860 179.960 HF/6-31G* 1
|
|
|
2436 c1-n1-hn 45.620 179.980 HF/6-31G* 1
|
|
|
2437 c1-n1-i 46.230 179.950 HF/6-31G* 1
|
|
|
2438 c1-n1-n1 66.890 180.000 HF/6-31G* 1
|
|
|
2439 c1-n1-n2 65.700 171.560 HF/6-31G* 1
|
|
|
2440 c1-n1-n3 60.690 175.590 HF/6-31G* 1
|
|
|
2441 c1-n1-n4 59.680 179.690 HF/6-31G* 1
|
|
|
2442 c1-n1-na 59.950 180.000 HF/6-31G* 1
|
|
|
2443 c1-n1-nh 60.880 176.350 HF/6-31G* 1
|
|
|
2444 c1-n1-o 62.620 179.950 HF/6-31G* 1
|
|
|
2445 c1-n1-oh 62.880 174.310 HF/6-31G* 1
|
|
|
2446 c1-n1-os 62.150 176.610 HF/6-31G* 1
|
|
|
2447 c1-n1-p2 53.810 172.830 HF/6-31G* 1
|
|
|
2448 c1-n1-p3 54.260 173.510 HF/6-31G* 1
|
|
|
2449 c1-n1-p4 53.620 173.640 HF/6-31G* 1
|
|
|
2450 c1-n1-p5 56.480 177.280 HF/6-31G* 1
|
|
|
2451 c1-n1-s2 76.360 178.110 HF/6-31G* 1
|
|
|
2452 c1-n1-s4 69.870 169.600 HF/6-31G* 1
|
|
|
2453 c1-n1-s 67.470 179.990 HF/6-31G* 1
|
|
|
2454 c1-n1-s6 78.230 175.920 HF/6-31G* 1
|
|
|
2455 c1-n1-sh 70.520 174.250 HF/6-31G* 1
|
|
|
2456 c1-n1-ss 70.160 176.060 HF/6-31G* 1
|
|
|
2457 c2-n1-n1 61.580 180.000 HF/6-31G* 1
|
|
|
2458 c2-n1-o 73.090 116.940 SOURCE3 2 0.0060
|
|
|
2459 c2-n1-s 81.900 118.000 SOURCE3 2 0.0121
|
|
|
2460 c3-n1-n1 56.300 180.000 HF/6-31G* 1
|
|
|
2461 ca-n1-n1 58.540 180.000 HF/6-31G* 1
|
|
|
2462 ce-n1-o 71.350 122.400 SOURCE3 1 same_as_cf-n1-o
|
|
|
2463 ce-n1-s 82.090 117.340 SOURCE3 1 same_as_cf-n1-s
|
|
|
2464 cf-n1-o 71.060 122.400 SOURCE3 1 0.0000
|
|
|
2465 cf-n1-s 81.960 117.340 SOURCE3 1 0.0000
|
|
|
2466 cl-n1-n1 55.230 179.940 HF/6-31G* 1
|
|
|
2467 f -n1-n1 57.390 179.930 HF/6-31G* 1
|
|
|
2468 hn-n1-n1 47.140 179.910 HF/6-31G* 1
|
|
|
2469 i -n1-n1 47.260 179.940 HF/6-31G* 1
|
|
|
2470 n1-n1-n1 68.970 179.970 HF/6-31G* 1
|
|
|
2471 n1-n1-n2 67.650 171.570 HF/6-31G* 1
|
|
|
2472 n1-n1-n3 62.490 175.090 HF/6-31G* 1
|
|
|
2473 n1-n1-n4 61.310 179.910 HF/6-31G* 1
|
|
|
2474 n1-n1-na 61.630 179.970 HF/6-31G* 1
|
|
|
2475 n1-n1-nh 62.660 176.000 HF/6-31G* 1
|
|
|
2476 n1-n1-o 64.430 179.940 HF/6-31G* 1
|
|
|
2477 n1-n1-oh 64.780 173.770 HF/6-31G* 1
|
|
|
2478 n1-n1-os 64.010 176.120 HF/6-31G* 1
|
|
|
2479 n1-n1-p2 54.850 174.710 HF/6-31G* 1
|
|
|
2480 n1-n1-p3 55.500 174.270 HF/6-31G* 1
|
|
|
2481 n1-n1-s 69.160 180.000 SOURCE3 1 0.0000
|
|
|
2482 n1-n1-sh 72.150 175.070 HF/6-31G* 1
|
|
|
2483 n1-n1-ss 72.040 175.610 HF/6-31G* 1
|
|
|
2484 o -n1-p2 66.900 116.050 SOURCE3 1 0.0000
|
|
|
2485 p2-n1-s 80.340 119.930 SOURCE3 1 0.0000
|
|
|
2486 br-n2-br 63.890 106.600 SOURCE3 1
|
|
|
2487 br-n2-c2 59.130 112.400 SOURCE3 1 0.0000
|
|
|
2488 br-n2-n2 61.080 110.420 SOURCE3 1 0.0000
|
|
|
2489 br-n2-o 60.100 114.470 SOURCE3 1 0.0000
|
|
|
2490 br-n2-p2 63.250 111.030 SOURCE3 1 0.0000
|
|
|
2491 br-n2-s 78.980 115.780 SOURCE3 1 0.0000
|
|
|
2492 c1-n2-c1 74.410 121.100 SOURCE3 1
|
|
|
2493 c1-n2-c3 58.670 151.880 SOURCE3 4 15.8282
|
|
|
2494 c1-n2-cl 59.530 118.800 SOURCE2 1 0.0000
|
|
|
2495 c1-n2-hn 51.470 126.500 SOURCE2 3 7.6267
|
|
|
2496 c1-n2-n2 76.750 113.400 SOURCE3 1
|
|
|
2497 c1-n2-o 79.200 113.590 SOURCE3 1
|
|
|
2498 c1-n2-p2 66.970 119.570 SOURCE3 1
|
|
|
2499 c1-n2-s 88.340 117.670 SOURCE3 1
|
|
|
2500 c2-n2-c2 70.760 118.180 SOURCE3 1
|
|
|
2501 c2-n2-c3 66.130 115.300 SOURCE3 8 4.2940
|
|
|
2502 c2-n2-ca 69.830 119.940 SOURCE3 1
|
|
|
2503 c2-n2-cl 60.950 112.640 SOURCE3 1 0.0000
|
|
|
2504 c2-n2-f 68.300 108.140 SOURCE3 1 0.0000
|
|
|
2505 c2-n2-hn 52.630 110.330 SOURCE3 9 0.6498
|
|
|
2506 c2-n2-i 51.860 114.740 SOURCE3 2 0.0139
|
|
|
2507 c2-n2-n1 75.450 115.090 HF/6-31G* 1
|
|
|
2508 c2-n2-n2 77.940 103.590 SOURCE3 2 0.0000
|
|
|
2509 c2-n2-n3 71.340 118.140 SOURCE3 1
|
|
|
2510 c2-n2-n4 62.390 112.220 SOURCE3 3 0.0406
|
|
|
2511 c2-n2-n 70.160 117.980 SOURCE4 11 0.9019
|
|
|
2512 c2-n2-na 70.350 117.580 SOURCE3 8 1.6671
|
|
|
2513 c2-n2-nh 70.710 117.610 SOURCE3 6 3.2642
|
|
|
2514 c2-n2-no 64.220 111.540 SOURCE3 1 0.0000
|
|
|
2515 c2-n2-o 75.470 116.940 SOURCE3 1
|
|
|
2516 c2-n2-oh 72.080 110.890 SOURCE4 22 1.2709
|
|
|
2517 c2-n2-os 71.830 110.510 SOURCE4 13 0.7888
|
|
|
2518 c2-n2-p2 67.180 116.000 SOURCE3 1
|
|
|
2519 c2-n2-p3 61.270 119.300 SOURCE3 3 2.8489
|
|
|
2520 c2-n2-p4 62.640 118.770 SOURCE3 1
|
|
|
2521 c2-n2-s4 86.210 112.290 SOURCE3 1
|
|
|
2522 c2-n2-s6 87.140 116.240 SOURCE3 1
|
|
|
2523 c2-n2-s 86.900 118.000 SOURCE3 1
|
|
|
2524 c2-n2-sh 79.840 115.480 SOURCE3 1 0.0000
|
|
|
2525 c2-n2-ss 82.230 118.040 SOURCE3 4 2.2804
|
|
|
2526 c3-n2-c3 63.760 110.700 SOURCE3 1
|
|
|
2527 c3-n2-ca 65.970 114.950 SOURCE4 5 0.9744
|
|
|
2528 c3-n2-ce 65.370 118.520 SOURCE4 113 1.6475
|
|
|
2529 c3-n2-cf 65.320 118.690 SOURCE4 10 1.2155
|
|
|
2530 c3-n2-hn 45.180 118.400 SOURCE3 1
|
|
|
2531 c3-n2-n1 68.640 116.200 SOURCE4 12 0.5407
|
|
|
2532 c3-n2-n2 69.290 111.180 SOURCE3 7 0.4349
|
|
|
2533 c3-n2-nh 68.080 109.990 SOURCE3 1 0.0000
|
|
|
2534 c3-n2-o 70.290 112.400 SOURCE2 1 0.0000
|
|
|
2535 c3-n2-p2 64.870 114.210 SOURCE3 2 2.2772
|
|
|
2536 c3-n2-s6 83.890 113.840 SOURCE3 1 0.0000
|
|
|
2537 c3-n2-s 83.150 116.720 SOURCE3 1 0.0000
|
|
|
2538 ca-n2-ca 71.790 112.200 SOURCE3 1
|
|
|
2539 ca-n2-hn 50.010 120.000 SOURCE3 1
|
|
|
2540 ca-n2-n2 74.000 113.530 SOURCE3 1
|
|
|
2541 ca-n2-o 75.260 116.000 SOURCE2 1 0.0000
|
|
|
2542 ca-n2-p2 66.400 118.110 SOURCE3 1
|
|
|
2543 ca-n2-s 85.850 120.110 SOURCE3 1
|
|
|
2544 c -n2-c2 66.220 120.970 SOURCE3 1
|
|
|
2545 c -n2-c 62.710 123.800 SOURCE3 1
|
|
|
2546 c -n2-ca 66.050 120.500 SOURCE3 1
|
|
|
2547 cc-n2-cl 60.100 115.790 SOURCE3 1 same_as_cd-n2-cl
|
|
|
2548 cc-n2-hn 52.300 111.140 SOURCE4 12 0.8109
|
|
|
2549 cc-n2-na 72.990 108.920 SOURCE4 9 1.6245
|
|
|
2550 cc-n2-nh 70.350 118.470 SOURCE4 6 1.7995
|
|
|
2551 cd-n2-cl 60.110 115.790 SOURCE3 1 0.0000
|
|
|
2552 cd-n2-hn 52.630 110.090 SOURCE4 8 0.6980
|
|
|
2553 ce-n2-hn 52.730 111.120 SOURCE4 68 0.2440
|
|
|
2554 ce-n2-n 70.330 118.090 SOURCE4 92 1.1048
|
|
|
2555 ce-n2-nh 70.640 118.550 SOURCE4 52 1.1425
|
|
|
2556 ce-n2-o 77.370 112.160 SOURCE3 1
|
|
|
2557 ce-n2-oh 71.450 113.480 SOURCE4 36 1.7049
|
|
|
2558 ce-n2-os 71.290 112.780 SOURCE4 33 0.8683
|
|
|
2559 ce-n2-s 87.710 116.280 SOURCE3 1
|
|
|
2560 cf-n2-hn 53.860 106.500 SOURCE3 1 same_as_ce-n2-hn
|
|
|
2561 cf-n2-n 70.490 117.550 SOURCE4 9 0.7822
|
|
|
2562 cf-n2-nh 70.490 119.080 SOURCE3 2 same_as_ce-n2-nh
|
|
|
2563 cf-n2-o 77.370 112.160 SOURCE3 1 same_as_ce-n2-o
|
|
|
2564 cf-n2-oh 72.610 109.870 SOURCE3 1 same_as_ce-n2-oh
|
|
|
2565 cf-n2-os 70.950 113.870 SOURCE4 7 0.6449
|
|
|
2566 cf-n2-s 87.710 116.280 SOURCE3 1 same_as_ce-n2-s
|
|
|
2567 cl-n2-n1 63.750 108.700 SOURCE2 1 0.0000
|
|
|
2568 cl-n2-n2 63.120 110.470 SOURCE3 1 0.0000
|
|
|
2569 cl-n2-o 62.610 114.030 SOURCE3 1
|
|
|
2570 cl-n2-p2 62.850 112.980 SOURCE3 1 0.0000
|
|
|
2571 cl-n2-s 79.610 115.770 SOURCE3 1 0.0000
|
|
|
2572 cx-n2-n2 90.460 64.920 SOURCE3 2 0.0000
|
|
|
2573 f -n2-n2 68.290 114.600 SOURCE2 1 0.0000
|
|
|
2574 f -n2-o 71.170 110.100 SOURCE2 1 0.0000
|
|
|
2575 f -n2-p2 66.600 107.100 SOURCE3 1 0.0000
|
|
|
2576 f -n2-s 84.970 110.730 SOURCE3 1 0.0000
|
|
|
2577 hn-n2-hn 38.610 120.000 SOURCE3 1
|
|
|
2578 hn-n2-n1 55.330 114.100 SOURCE2 1 0.0000
|
|
|
2579 hn-n2-n2 55.840 105.010 SOURCE3 19 1.5183
|
|
|
2580 hn-n2-ne 54.690 108.560 SOURCE3 29 5.5708
|
|
|
2581 hn-n2-nf 54.690 108.560 SOURCE3 29 same_as_hn-n2-ne
|
|
|
2582 hn-n2-o 57.610 107.370 SOURCE3 1 0.0000
|
|
|
2583 hn-n2-p2 46.310 112.090 SOURCE3 18 4.0663
|
|
|
2584 hn-n2-p4 43.060 111.330 SOURCE3 1 0.0000
|
|
|
2585 hn-n2-p5 44.500 122.340 SOURCE3 1 0.0000
|
|
|
2586 hn-n2-pe 48.420 111.410 SOURCE3 20 4.9895
|
|
|
2587 hn-n2-pf 48.420 111.410 SOURCE3 20 same_as_hn-n2-pe
|
|
|
2588 hn-n2-s2 61.190 115.800 SOURCE2 1 0.0000
|
|
|
2589 hn-n2-s4 58.650 111.210 SOURCE3 1 0.0000
|
|
|
2590 hn-n2-s 62.150 108.170 SOURCE3 1 0.0000
|
|
|
2591 hn-n2-s6 60.520 112.590 SOURCE3 2 0.0000
|
|
|
2592 i -n2-n2 53.710 111.790 SOURCE3 1 0.0000
|
|
|
2593 i -n2-o 52.330 116.820 SOURCE3 1 0.0000
|
|
|
2594 i -n2-p2 57.140 113.260 SOURCE3 1 0.0000
|
|
|
2595 i -n2-s 71.310 116.850 SOURCE3 1 0.0000
|
|
|
2596 n1-n2-n1 80.820 112.000 HF/6-31G* 1
|
|
|
2597 n2-n2-n1 62.280 180.000 dac_for_azides 0
|
|
|
2598 n2-n2-n2 78.200 109.490 SOURCE3 2 0.0000
|
|
|
2599 n2-n2-n3 76.590 108.880 SOURCE3 1
|
|
|
2600 n2-n2-n4 65.780 106.450 SOURCE3 1 0.0000
|
|
|
2601 n2-n2-na 74.180 112.230 SOURCE3 1
|
|
|
2602 n2-n2-nh 74.760 111.700 SOURCE3 5 0.3475
|
|
|
2603 n2-n2-no 67.680 105.970 SOURCE3 1 0.0000
|
|
|
2604 n2-n2-o 80.170 110.430 SOURCE3 1
|
|
|
2605 n2-n2-oh 74.020 111.510 SOURCE3 1 0.0000
|
|
|
2606 n2-n2-os 74.690 108.380 SOURCE3 1 0.0000
|
|
|
2607 n2-n2-p2 71.160 109.150 SOURCE3 1
|
|
|
2608 n2-n2-p3 64.580 113.050 SOURCE3 1 0.0000
|
|
|
2609 n2-n2-p4 64.290 118.770 SOURCE3 1
|
|
|
2610 n2-n2-p5 70.950 110.460 SOURCE3 1
|
|
|
2611 n2-n2-s4 90.620 107.300 SOURCE3 1
|
|
|
2612 n2-n2-s6 91.570 111.250 SOURCE3 1
|
|
|
2613 n2-n2-s 90.160 115.910 SOURCE3 1
|
|
|
2614 n2-n2-sh 83.540 111.100 SOURCE3 1 0.0000
|
|
|
2615 n2-n2-ss 86.650 112.140 SOURCE3 1 0.0000
|
|
|
2616 n3-n2-n3 72.950 115.070 SOURCE3 1
|
|
|
2617 n3-n2-o 76.860 114.000 SOURCE2 1 0.0000
|
|
|
2618 n3-n2-p2 68.490 115.340 SOURCE3 1
|
|
|
2619 n3-n2-s 88.540 117.130 SOURCE3 1
|
|
|
2620 n4-n2-n4 59.970 106.700 SOURCE3 1
|
|
|
2621 n4-n2-o 64.860 112.200 SOURCE3 1 0.0000
|
|
|
2622 n4-n2-p2 62.840 113.070 SOURCE3 1 0.0000
|
|
|
2623 n4-n2-s 79.030 118.500 SOURCE3 1 0.0000
|
|
|
2624 na-n2-na 73.470 107.000 SOURCE3 1
|
|
|
2625 na-n2-o 75.740 113.090 SOURCE3 1 0.0000
|
|
|
2626 na-n2-p2 66.830 119.160 SOURCE3 1 0.0000
|
|
|
2627 na-n2-s 87.260 118.260 SOURCE3 1 0.0000
|
|
|
2628 ne-n2-nh 74.080 113.250 SOURCE4 11 0.7711
|
|
|
2629 ne-n2-o 79.970 110.310 SOURCE3 1
|
|
|
2630 ne-n2-s 89.910 116.220 SOURCE3 1
|
|
|
2631 nf-n2-nh 74.690 111.380 SOURCE3 1 same_as_ne-n2-nh
|
|
|
2632 nf-n2-o 79.970 110.310 SOURCE3 1 same_as_ne-n2-o
|
|
|
2633 nf-n2-s 89.910 116.220 SOURCE3 1 same_as_ne-n2-s
|
|
|
2634 nh-n2-nh 69.670 121.200 SOURCE3 1
|
|
|
2635 nh-n2-o 76.020 113.600 SOURCE4 13 1.0945
|
|
|
2636 nh-n2-p2 67.100 118.830 SOURCE3 2 0.1024
|
|
|
2637 nh-n2-s 88.040 116.900 SOURCE3 2 0.2276
|
|
|
2638 n -n2-n2 75.480 108.180 SOURCE4 8 0.3496
|
|
|
2639 n -n2-o 74.990 115.100 SOURCE4 31 0.2796
|
|
|
2640 no-n2-no 62.810 103.700 SOURCE3 1
|
|
|
2641 no-n2-o 70.400 100.760 SOURCE3 1 0.0000
|
|
|
2642 no-n2-p2 64.250 111.950 SOURCE3 1 0.0000
|
|
|
2643 n -n2-p2 67.320 117.300 SOURCE3 1 0.0000
|
|
|
2644 n -n2-s 88.140 115.740 SOURCE3 1 0.0000
|
|
|
2645 oh-n2-oh 74.840 101.700 SOURCE3 1
|
|
|
2646 oh-n2-p2 67.990 115.110 SOURCE3 1 0.0000
|
|
|
2647 oh-n2-s 87.990 116.080 SOURCE3 1 0.0000
|
|
|
2648 o -n2-o 81.020 115.370 SOURCE3 1
|
|
|
2649 o -n2-oh 75.560 112.150 SOURCE2 2 1.4500
|
|
|
2650 o -n2-os 75.730 110.350 SOURCE3 2 0.0042
|
|
|
2651 o -n2-p2 70.040 116.080 SOURCE3 1
|
|
|
2652 o -n2-p3 65.080 113.430 SOURCE3 1 0.0000
|
|
|
2653 o -n2-p4 67.340 110.610 SOURCE3 1
|
|
|
2654 o -n2-p5 72.480 109.110 SOURCE3 1
|
|
|
2655 o -n2-pe 67.310 134.560 SOURCE3 1
|
|
|
2656 o -n2-pf 67.310 134.560 SOURCE3 1 same_as_o-n2-pe
|
|
|
2657 o -n2-s4 91.280 108.910 SOURCE3 1
|
|
|
2658 o -n2-s6 93.100 111.340 SOURCE3 1
|
|
|
2659 o -n2-s 91.240 117.180 SOURCE3 1
|
|
|
2660 o -n2-sh 82.970 114.980 SOURCE3 1 0.0000
|
|
|
2661 os-n2-os 71.250 110.290 SOURCE3 1
|
|
|
2662 os-n2-p2 69.290 110.200 SOURCE3 1 0.0000
|
|
|
2663 o -n2-ss 86.560 115.340 SOURCE3 1 0.0000
|
|
|
2664 os-n2-s 89.190 112.230 SOURCE3 1 0.0000
|
|
|
2665 p2-n2-p2 66.870 116.800 SOURCE3 1
|
|
|
2666 p2-n2-p3 61.450 124.480 SOURCE3 1 0.0000
|
|
|
2667 p2-n2-p4 61.350 128.370 SOURCE3 1
|
|
|
2668 p2-n2-p5 65.160 123.470 SOURCE3 1
|
|
|
2669 p2-n2-s4 86.260 112.100 SOURCE3 1
|
|
|
2670 p2-n2-s6 86.440 115.700 SOURCE3 1
|
|
|
2671 p2-n2-s 85.910 117.840 SOURCE3 1
|
|
|
2672 p2-n2-sh 80.450 118.450 SOURCE3 1 0.0000
|
|
|
2673 p2-n2-ss 82.010 120.430 SOURCE3 1 0.0000
|
|
|
2674 p3-n2-p3 59.930 120.400 SOURCE3 1
|
|
|
2675 p3-n2-s 80.080 120.860 SOURCE3 1 0.0000
|
|
|
2676 p4-n2-s 77.830 131.840 SOURCE3 1
|
|
|
2677 p5-n2-p5 66.060 120.600 SOURCE3 1
|
|
|
2678 p5-n2-s 85.340 119.890 SOURCE3 1
|
|
|
2679 pe-n2-s 88.590 115.730 SOURCE3 1
|
|
|
2680 pf-n2-s 88.590 115.730 SOURCE3 1 same_as_pe-n2-s
|
|
|
2681 s4-n2-s4 105.720 119.180 SOURCE3 1
|
|
|
2682 s4-n2-s6 107.600 119.180 SOURCE3 1
|
|
|
2683 s6-n2-s6 109.720 119.180 SOURCE3 1
|
|
|
2684 sh-n2-sh 96.030 123.930 SOURCE3 1
|
|
|
2685 sh-n2-ss 98.240 123.930 SOURCE3 1
|
|
|
2686 s -n2-s 109.670 120.880 SOURCE3 1
|
|
|
2687 s -n2-s4 110.840 113.000 SOURCE3 1
|
|
|
2688 s -n2-s6 109.880 119.610 SOURCE3 1
|
|
|
2689 s -n2-sh 101.850 122.050 SOURCE3 1 0.0000
|
|
|
2690 s -n2-ss 106.640 118.190 SOURCE3 1 0.0000
|
|
|
2691 ss-n2-ss 100.790 123.930 SOURCE3 1
|
|
|
2692 br-n3-br 66.540 107.150 SOURCE3 1 0.0000
|
|
|
2693 br-n3-c3 62.700 106.930 SOURCE3 2 0.0000
|
|
|
2694 c1-n3-c1 64.090 123.340 SOURCE3 1
|
|
|
2695 c1-n3-f 68.220 104.700 SOURCE2 1 0.0000
|
|
|
2696 c1-n3-hn 47.740 118.310 SOURCE3 1
|
|
|
2697 c1-n3-o 70.010 116.630 SOURCE3 1
|
|
|
2698 c2-n3-c2 66.220 124.680 SOURCE3 1
|
|
|
2699 c2-n3-hn 49.110 119.380 SOURCE3 1
|
|
|
2700 c3-n3-c3 64.010 110.900 SOURCE3 40 2.3048
|
|
|
2701 c3-n3-cl 62.170 107.230 SOURCE3 3 0.3673
|
|
|
2702 c3-n3-cx 62.450 116.320 SOURCE4 24 0.5119
|
|
|
2703 c3-n3-cy 61.690 118.260 SOURCE4 14 0.8788
|
|
|
2704 c3-n3-f 66.810 103.130 SOURCE3 2 0.0000
|
|
|
2705 c3-n3-hn 47.130 109.920 SOURCE3 120 2.2590
|
|
|
2706 c3-n3-i 56.980 108.480 SOURCE3 2 0.0000
|
|
|
2707 c3-n3-n2 66.230 118.750 SOURCE2 2 2.6500
|
|
|
2708 c3-n3-n3 66.760 108.150 SOURCE3 15 1.3999
|
|
|
2709 c3-n3-n4 67.180 109.650 SOURCE3 3 0.1146
|
|
|
2710 c3-n3-n 66.670 111.750 SOURCE4 50 1.6777
|
|
|
2711 c3-n3-nh 66.370 111.890 SOURCE4 21 1.3006
|
|
|
2712 c3-n3-no 66.020 111.270 SOURCE3 1 0.0000
|
|
|
2713 c3-n3-o 68.680 113.310 SOURCE3 5 8.9081
|
|
|
2714 c3-n3-oh 69.070 106.140 SOURCE4 14 1.1040
|
|
|
2715 c3-n3-os 68.480 104.950 SOURCE4 9 0.9687
|
|
|
2716 c3-n3-p3 59.890 121.930 SOURCE3 3 5.6009
|
|
|
2717 c3-n3-p5 62.050 119.810 SOURCE4 58 1.8367
|
|
|
2718 c3-n3-s4 77.770 112.910 SOURCE3 3 0.8983
|
|
|
2719 c3-n3-s6 80.590 116.570 SOURCE4 73 1.8772
|
|
|
2720 c3-n3-s 77.780 110.020 SOURCE3 1 0.0000
|
|
|
2721 c3-n3-sh 78.550 112.700 SOURCE3 1 0.0000
|
|
|
2722 c3-n3-ss 77.950 116.010 SOURCE3 3 1.1944
|
|
|
2723 c3-n3-sy 79.010 115.270 SOURCE4 108 1.7647
|
|
|
2724 cl-n3-cl 61.850 108.280 SOURCE3 1 0.0000
|
|
|
2725 cl-n3-hn 42.590 104.390 SOURCE3 2 0.0000
|
|
|
2726 cl-n3-n3 63.750 107.650 SOURCE3 1 0.0000
|
|
|
2727 cx-n3-cx 86.390 60.710 SOURCE4 57 0.2359
|
|
|
2728 cx-n3-hn 47.150 109.570 SOURCE4 26 0.7439
|
|
|
2729 cx-n3-p5 62.150 119.320 SOURCE4 71 1.1948
|
|
|
2730 cx-n3-py 60.630 121.750 SOURCE4 10 1.0295
|
|
|
2731 cy-n3-cy 70.040 90.870 SOURCE4 10 0.5777
|
|
|
2732 cy-n3-hn 46.250 112.120 SOURCE4 9 1.9058
|
|
|
2733 f -n3-f 67.710 102.220 SOURCE2 4 0.7562
|
|
|
2734 f -n3-hn 50.780 99.800 SOURCE2 1 0.0000
|
|
|
2735 hn-n3-hn 41.300 107.130 SOURCE3 44 1.9687
|
|
|
2736 hn-n3-i 35.430 109.980 SOURCE3 2 0.0000
|
|
|
2737 hn-n3-n1 52.050 110.170 HF/6-31G* 1
|
|
|
2738 hn-n3-n2 51.400 115.940 SOURCE3 1
|
|
|
2739 hn-n3-n3 50.160 103.980 SOURCE3 18 1.8593
|
|
|
2740 hn-n3-n4 50.870 106.400 SOURCE3 5 0.5863
|
|
|
2741 hn-n3-n 51.020 106.570 SOURCE3 6 1.0767
|
|
|
2742 hn-n3-na 50.320 107.890 SOURCE3 1
|
|
|
2743 hn-n3-nh 50.440 107.390 SOURCE3 11 1.6294
|
|
|
2744 hn-n3-no 50.250 104.780 SOURCE3 3 1.1126
|
|
|
2745 hn-n3-o 53.140 113.320 SOURCE3 3 4.3945
|
|
|
2746 hn-n3-oh 53.080 101.110 SOURCE3 4 0.9921
|
|
|
2747 hn-n3-os 51.670 100.920 SOURCE3 6 0.7295
|
|
|
2748 hn-n3-p2 42.850 120.260 SOURCE3 1
|
|
|
2749 hn-n3-p3 41.820 116.890 SOURCE3 9 3.8816
|
|
|
2750 hn-n3-p4 43.440 113.050 SOURCE3 2 0.0000
|
|
|
2751 hn-n3-p5 44.280 113.680 SOURCE3 6 2.1781
|
|
|
2752 hn-n3-s4 53.750 108.930 SOURCE3 7 1.7819
|
|
|
2753 hn-n3-s 52.560 109.470 SOURCE3 1
|
|
|
2754 hn-n3-s6 58.300 109.330 SOURCE4 86 0.9610
|
|
|
2755 hn-n3-sh 54.580 108.670 SOURCE3 3 2.5025
|
|
|
2756 hn-n3-ss 54.880 109.850 SOURCE3 5 2.3215
|
|
|
2757 hn-n3-sy 55.880 109.490 SOURCE4 278 0.7897
|
|
|
2758 i -n3-i 60.040 111.270 SOURCE3 1 0.0000
|
|
|
2759 n1-n3-n1 72.400 113.210 HF/6-31G* 1
|
|
|
2760 n2-n3-n2 71.820 118.730 SOURCE3 1
|
|
|
2761 n2-n3-o 74.130 114.910 SOURCE3 1
|
|
|
2762 n3-n3-n3 69.570 105.710 SOURCE3 3 0.3561
|
|
|
2763 n4-n3-n4 69.040 113.480 SOURCE3 1 0.0000
|
|
|
2764 n4-n3-nh 70.910 107.140 SOURCE3 1
|
|
|
2765 na-n3-na 69.210 112.000 SOURCE3 1
|
|
|
2766 nh-n3-nh 70.750 107.150 SOURCE3 1 0.0000
|
|
|
2767 n -n3-n 70.250 110.550 SOURCE3 1 0.0000
|
|
|
2768 no-n3-no 67.040 115.260 SOURCE3 1 0.0000
|
|
|
2769 oh-n3-oh 72.790 107.180 SOURCE3 1 0.0000
|
|
|
2770 o -n3-o 71.890 126.140 SOURCE3 1
|
|
|
2771 o -n3-p2 66.640 117.020 SOURCE3 1
|
|
|
2772 o -n3-p4 65.880 116.650 SOURCE3 1
|
|
|
2773 o -n3-s4 81.710 114.090 SOURCE3 1
|
|
|
2774 o -n3-s6 87.090 113.800 SOURCE3 1
|
|
|
2775 o -n3-s 78.520 119.810 SOURCE3 1
|
|
|
2776 os-n3-os 70.790 106.520 SOURCE3 1 0.0000
|
|
|
2777 p2-n3-p2 60.890 130.130 SOURCE3 1
|
|
|
2778 p3-n3-p3 61.530 118.740 SOURCE3 3 3.3755
|
|
|
2779 p4-n3-p4 63.370 116.350 SOURCE3 1
|
|
|
2780 p5-n3-p5 63.830 119.420 SOURCE3 1 0.0000
|
|
|
2781 s4-n3-s4 96.310 120.020 SOURCE3 1 0.0000
|
|
|
2782 s4-n3-s6 99.300 120.950 SOURCE3 1
|
|
|
2783 s6-n3-s6 101.380 126.130 SOURCE3 1 0.0000
|
|
|
2784 sh-n3-sh 98.100 118.630 SOURCE3 1 0.0000
|
|
|
2785 sh-n3-ss 98.150 119.670 SOURCE3 1
|
|
|
2786 s -n3-s 90.470 131.360 SOURCE3 1 0.0000
|
|
|
2787 ss-n3-ss 98.680 119.570 SOURCE3 1 0.0000
|
|
|
2788 br-n4-br 65.140 114.820 SOURCE3 1 0.0000
|
|
|
2789 br-n4-hn 41.380 108.440 SOURCE3 7 0.5630
|
|
|
2790 c1-n4-c1 65.530 113.870 SOURCE3 1 0.0000
|
|
|
2791 c1-n4-hn 48.620 110.190 SOURCE3 7 1.0847
|
|
|
2792 c2-n4-c2 63.010 112.580 SOURCE3 1 0.0000
|
|
|
2793 c2-n4-c3 63.100 110.960 SOURCE4 13 2.4632
|
|
|
2794 c2-n4-hn 46.430 111.360 SOURCE3 13 1.2672
|
|
|
2795 c3-n4-c3 62.840 110.640 SOURCE3 13 1.3060
|
|
|
2796 c3-n4-ca 63.610 110.400 SOURCE4 46 1.4643
|
|
|
2797 c3-n4-cc 62.840 111.090 SOURCE4 7 0.7065
|
|
|
2798 c3-n4-cl 62.270 108.040 SOURCE3 3 0.0000
|
|
|
2799 c3-n4-hn 46.190 110.110 SOURCE3 100 1.3136
|
|
|
2800 c3-n4-n3 66.730 108.720 SOURCE3 2 0.0000
|
|
|
2801 c3-n4-n4 63.720 114.070 SOURCE3 4 0.0000
|
|
|
2802 c3-n4-n 66.200 109.260 SOURCE4 7 1.9859
|
|
|
2803 c3-n4-nh 64.760 111.730 SOURCE3 1 0.0000
|
|
|
2804 c3-n4-no 65.250 109.080 SOURCE3 1 0.0000
|
|
|
2805 c3-n4-o 67.250 111.660 SOURCE3 1 0.0000
|
|
|
2806 c3-n4-oh 65.900 113.730 SOURCE3 1 0.0000
|
|
|
2807 c3-n4-os 67.380 107.420 SOURCE3 3 3.5920
|
|
|
2808 c3-n4-p2 56.830 112.520 SOURCE3 1 0.0000
|
|
|
2809 c3-n4-p3 58.790 110.730 SOURCE3 3 2.1084
|
|
|
2810 c3-n4-p5 59.350 113.220 SOURCE3 3 0.4021
|
|
|
2811 c3-n4-s4 72.410 108.230 SOURCE3 3 0.4195
|
|
|
2812 c3-n4-s6 73.090 111.560 SOURCE3 3 1.8851
|
|
|
2813 c3-n4-s 74.940 113.550 SOURCE3 1 0.0000
|
|
|
2814 c3-n4-sh 74.840 115.810 SOURCE3 1 0.0000
|
|
|
2815 c3-n4-ss 75.510 113.680 SOURCE3 3 1.1405
|
|
|
2816 ca-n4-ca 63.210 114.480 SOURCE3 1 0.0000
|
|
|
2817 ca-n4-hn 47.540 108.520 SOURCE3 5 1.1693
|
|
|
2818 c -n4-c 61.500 108.610 SOURCE3 1 0.0000
|
|
|
2819 c -n4-hn 44.680 110.860 SOURCE3 10 1.0073
|
|
|
2820 cl-n4-cl 60.960 114.910 SOURCE3 1 0.0000
|
|
|
2821 cl-n4-hn 42.500 108.870 SOURCE3 7 0.7719
|
|
|
2822 f -n4-f 70.470 109.050 SOURCE3 1 0.0000
|
|
|
2823 f -n4-hn 51.670 108.390 SOURCE3 4 0.0000
|
|
|
2824 hn-n4-hn 40.520 108.110 SOURCE3 208 1.4126
|
|
|
2825 hn-n4-i 36.440 108.720 SOURCE3 7 1.2717
|
|
|
2826 hn-n4-n1 51.790 109.390 HF/6-31G* 1
|
|
|
2827 hn-n4-n2 42.290 109.680 SOURCE3 19 0.6266
|
|
|
2828 hn-n4-n3 49.850 110.400 SOURCE3 11 0.7307
|
|
|
2829 hn-n4-n4 48.090 108.660 SOURCE3 18 1.2967
|
|
|
2830 hn-n4-n 49.590 109.080 SOURCE3 13 1.6047
|
|
|
2831 hn-n4-na 49.430 109.380 SOURCE3 25 1.0758
|
|
|
2832 hn-n4-nh 48.360 109.920 SOURCE3 12 0.7304
|
|
|
2833 hn-n4-no 49.190 104.380 SOURCE3 2 0.0000
|
|
|
2834 hn-n4-o 52.090 109.260 SOURCE3 6 2.1203
|
|
|
2835 hn-n4-oh 51.120 108.090 SOURCE3 6 1.6728
|
|
|
2836 hn-n4-os 50.150 109.390 SOURCE3 10 1.4403
|
|
|
2837 hn-n4-p2 37.700 110.500 SOURCE3 25 1.0664
|
|
|
2838 hn-n4-p3 39.300 109.890 SOURCE3 10 2.3870
|
|
|
2839 hn-n4-p4 37.650 111.330 SOURCE3 3 0.0000
|
|
|
2840 hn-n4-p5 40.530 110.000 SOURCE3 10 1.0282
|
|
|
2841 hn-n4-py 37.420 117.890 SOURCE3 8 0.0000
|
|
|
2842 hn-n4-s4 46.920 110.100 SOURCE3 6 0.8471
|
|
|
2843 hn-n4-s 51.970 106.890 SOURCE3 6 1.0775
|
|
|
2844 hn-n4-s6 48.900 108.940 SOURCE3 10 0.5715
|
|
|
2845 hn-n4-sh 52.260 108.560 SOURCE3 6 0.8535
|
|
|
2846 hn-n4-ss 52.080 109.170 SOURCE3 10 0.8455
|
|
|
2847 i -n4-i 58.990 118.490 SOURCE3 1 0.0000
|
|
|
2848 n1-n4-n1 72.690 110.670 HF/6-31G* 1
|
|
|
2849 n2-n4-n2 59.430 108.640 SOURCE3 1 0.0000
|
|
|
2850 n3-n4-n3 69.790 111.070 SOURCE3 1 0.0000
|
|
|
2851 n4-n4-n4 65.210 115.490 SOURCE3 1 0.0000
|
|
|
2852 na-n4-na 66.270 119.600 SOURCE3 1 0.0000
|
|
|
2853 nh-n4-nh 67.830 109.380 SOURCE3 1 0.0000
|
|
|
2854 n -n4-n 66.680 118.620 SOURCE3 1 0.0000
|
|
|
2855 oh-n4-oh 72.250 108.190 SOURCE3 1 0.0000
|
|
|
2856 o -n4-o 70.280 120.970 SOURCE3 1 0.0000
|
|
|
2857 os-n4-os 72.460 104.400 SOURCE3 1 0.0000
|
|
|
2858 p2-n4-p2 55.970 113.910 SOURCE3 2 0.0000
|
|
|
2859 p3-n4-p3 56.000 121.380 SOURCE3 1 0.0000
|
|
|
2860 p5-n4-p5 61.270 107.020 SOURCE3 1 0.0000
|
|
|
2861 py-n4-py 73.000 69.790 SOURCE3 2 0.0000
|
|
|
2862 s4-n4-s4 87.700 115.430 SOURCE3 1
|
|
|
2863 s6-n4-s6 92.770 109.510 SOURCE3 1 0.0000
|
|
|
2864 sh-n4-sh 96.690 112.590 SOURCE3 1 0.0000
|
|
|
2865 s -n4-s 90.880 124.550 SOURCE3 1 0.0000
|
|
|
2866 ss-n4-ss 98.130 109.200 SOURCE3 1 0.0000
|
|
|
2867 br-na-br 60.550 123.000 SOURCE3 1
|
|
|
2868 br-na-c2 63.610 100.480 SOURCE3 2 1.0536
|
|
|
2869 br-na-ca 57.150 124.810 SOURCE3 1
|
|
|
2870 br-na-cc 57.160 124.620 SOURCE3 3 0.5348
|
|
|
2871 br-na-cd 57.160 124.620 SOURCE3 3 same_as_br-na-cc
|
|
|
2872 br-na-nc 59.860 119.420 SOURCE3 4 1.6703
|
|
|
2873 br-na-nd 59.860 119.420 SOURCE3 4 same_as_br-na-nc
|
|
|
2874 br-na-os 63.920 104.990 SOURCE3 1 0.0000
|
|
|
2875 br-na-p2 59.980 121.010 SOURCE3 1
|
|
|
2876 br-na-pc 60.360 120.260 SOURCE3 3 2.1456
|
|
|
2877 br-na-pd 60.360 120.260 SOURCE3 3 same_as_br-na-pc
|
|
|
2878 br-na-ss 79.050 112.280 SOURCE3 1 0.0000
|
|
|
2879 c1-na-c1 67.200 117.200 SOURCE3 1
|
|
|
2880 c1-na-c2 64.320 125.200 SOURCE3 1
|
|
|
2881 c1-na-ca 66.540 120.570 SOURCE3 1
|
|
|
2882 c1-na-cc 65.820 121.350 SOURCE3 6 0.6517
|
|
|
2883 c1-na-cd 65.820 121.350 SOURCE3 6 0.6517
|
|
|
2884 c1-na-nc 68.270 120.240 SOURCE3 4 1.6849
|
|
|
2885 c1-na-nd 68.270 120.240 SOURCE3 4 same_as_c1-na-nc
|
|
|
2886 c1-na-os 70.240 106.960 SOURCE3 2 0.0000
|
|
|
2887 c1-na-p2 60.440 122.250 SOURCE3 1
|
|
|
2888 c1-na-pc 61.100 121.480 SOURCE3 3 2.1681
|
|
|
2889 c1-na-pd 61.100 121.480 SOURCE3 3 same_as_c1-na-pc
|
|
|
2890 c1-na-ss 78.330 118.300 SOURCE3 1 0.0000
|
|
|
2891 c2-na-c2 67.800 110.370 SOURCE3 6 0.5121
|
|
|
2892 c2-na-c3 64.230 117.200 SOURCE3 2 0.0000
|
|
|
2893 c2-na-ca 64.550 125.330 SOURCE4 7 0.5648
|
|
|
2894 c2-na-cc 63.980 125.750 SOURCE3 10 1.5856
|
|
|
2895 c2-na-cd 63.980 125.750 SOURCE3 10 1.5856
|
|
|
2896 c2-na-cl 63.280 101.010 SOURCE3 2 1.5799
|
|
|
2897 c2-na-f 68.640 103.110 SOURCE3 1 0.0000
|
|
|
2898 c2-na-hn 47.620 119.280 SOURCE3 14 6.6027
|
|
|
2899 c2-na-i 58.980 106.740 SOURCE3 1 0.0000
|
|
|
2900 c2-na-n1 66.270 124.810 HF/6-31G* 1
|
|
|
2901 c2-na-n2 65.800 125.000 SOURCE3 1
|
|
|
2902 c2-na-n3 64.640 124.800 SOURCE3 1
|
|
|
2903 c2-na-n4 65.190 121.320 SOURCE3 1
|
|
|
2904 c2-na-n 65.630 124.700 SOURCE3 1
|
|
|
2905 c2-na-na 65.140 124.600 SOURCE3 1
|
|
|
2906 c2-na-nc 67.270 121.140 SOURCE4 5 1.0225
|
|
|
2907 c2-na-nd 67.600 119.950 SOURCE3 4 same_as_c2-na-nc
|
|
|
2908 c2-na-nh 65.040 124.980 SOURCE3 1
|
|
|
2909 c2-na-no 64.340 124.200 SOURCE3 1
|
|
|
2910 c2-na-o 68.210 125.900 SOURCE3 1
|
|
|
2911 c2-na-oh 65.800 123.900 SOURCE3 1
|
|
|
2912 c2-na-os 68.530 110.330 SOURCE3 4 3.2172
|
|
|
2913 c2-na-p2 60.200 122.140 SOURCE3 1
|
|
|
2914 c2-na-p3 58.910 126.100 SOURCE3 1
|
|
|
2915 c2-na-p4 64.460 125.000 SOURCE3 1
|
|
|
2916 c2-na-p5 60.390 125.100 SOURCE3 1
|
|
|
2917 c2-na-pc 60.800 121.560 SOURCE3 3 1.6252
|
|
|
2918 c2-na-pd 60.800 121.560 SOURCE3 3 same_as_c2-na-pc
|
|
|
2919 c2-na-s4 73.870 124.900 SOURCE3 1
|
|
|
2920 c2-na-s6 76.240 124.400 SOURCE3 1
|
|
|
2921 c2-na-s 74.540 125.800 SOURCE3 1
|
|
|
2922 c2-na-sh 76.230 125.100 SOURCE3 1
|
|
|
2923 c2-na-ss 78.900 115.530 SOURCE3 5 1.4036
|
|
|
2924 c3-na-c3 60.720 125.590 SOURCE3 1 0.0000
|
|
|
2925 c3-na-ca 63.150 124.360 SOURCE3 5 4.2557
|
|
|
2926 c3-na-cc 62.560 125.090 SOURCE3 18 1.2138
|
|
|
2927 c3-na-cd 62.560 125.090 SOURCE3 18 1.2138
|
|
|
2928 c3-na-cp 63.760 119.460 SOURCE4 7 0.4108
|
|
|
2929 c3-na-n2 65.480 120.050 SOURCE4 5 0.8795
|
|
|
2930 c3-na-n 67.370 112.680 SOURCE4 12 0.5122
|
|
|
2931 c3-na-nc 65.740 120.460 SOURCE3 8 2.1625
|
|
|
2932 c3-na-nd 65.740 120.460 SOURCE3 8 2.1625
|
|
|
2933 c3-na-os 68.910 104.390 SOURCE3 3 1.2017
|
|
|
2934 c3-na-p2 59.290 123.120 SOURCE3 1
|
|
|
2935 c3-na-pc 59.960 122.110 SOURCE3 3 2.8504
|
|
|
2936 c3-na-pd 59.960 122.110 SOURCE3 3 same_as_c3-na-pc
|
|
|
2937 c3-na-sh 80.220 110.280 SOURCE3 1
|
|
|
2938 c3-na-ss 79.610 110.870 SOURCE3 3 0.8260
|
|
|
2939 ca-na-ca 66.980 120.090 SOURCE4 321 1.7366
|
|
|
2940 ca-na-cc 68.460 113.150 SOURCE3 18 9.8644
|
|
|
2941 ca-na-cd 68.460 113.150 SOURCE3 18 9.8644
|
|
|
2942 ca-na-cl 57.170 124.790 SOURCE3 1
|
|
|
2943 ca-na-cp 65.880 120.960 SOURCE4 20 1.2820
|
|
|
2944 ca-na-cx 63.070 124.090 SOURCE4 12 1.8167
|
|
|
2945 ca-na-f 65.510 116.400 SOURCE3 1
|
|
|
2946 ca-na-hn 47.630 125.590 SOURCE4 437 1.1893
|
|
|
2947 ca-na-i 55.210 121.620 SOURCE3 1
|
|
|
2948 ca-na-n2 68.210 119.850 SOURCE4 6 1.2043
|
|
|
2949 ca-na-n4 66.370 120.190 SOURCE3 1
|
|
|
2950 ca-na-n 67.340 122.000 SOURCE3 1
|
|
|
2951 ca-na-na 66.290 123.760 SOURCE3 1
|
|
|
2952 ca-na-nb 68.180 122.160 SOURCE4 7 0.8543
|
|
|
2953 ca-na-nc 69.270 117.850 SOURCE3 6 3.6536
|
|
|
2954 ca-na-nd 69.270 117.850 SOURCE3 6 same_as_ca-na-nc
|
|
|
2955 ca-na-nh 66.140 124.330 SOURCE4 7 1.3855
|
|
|
2956 ca-na-o 71.140 119.990 SOURCE4 51 1.2671
|
|
|
2957 ca-na-oh 66.690 124.080 SOURCE3 1
|
|
|
2958 ca-na-os 69.700 109.460 SOURCE3 1 0.0000
|
|
|
2959 ca-na-p2 59.660 125.850 SOURCE3 1
|
|
|
2960 ca-na-p3 59.650 124.380 SOURCE3 1
|
|
|
2961 ca-na-p4 65.120 124.970 SOURCE3 1
|
|
|
2962 ca-na-p5 61.240 123.300 SOURCE3 1
|
|
|
2963 ca-na-pc 61.050 122.130 SOURCE3 3 2.2393
|
|
|
2964 ca-na-pd 61.050 122.130 SOURCE3 3 same_as_ca-na-pc
|
|
|
2965 ca-na-py 57.370 140.880 SOURCE3 2 0.0000
|
|
|
2966 ca-na-s4 76.640 117.230 SOURCE3 1
|
|
|
2967 ca-na-s6 77.900 120.690 SOURCE3 1
|
|
|
2968 ca-na-s 75.010 125.640 SOURCE3 1
|
|
|
2969 ca-na-sh 76.630 125.440 SOURCE3 1
|
|
|
2970 ca-na-ss 74.880 129.910 SOURCE4 8 0.1449
|
|
|
2971 cc-na-cc 68.940 109.900 SOURCE3 109 1.5547
|
|
|
2972 cc-na-cd 63.880 128.010 SOURCE3 1 0.0000
|
|
|
2973 cc-na-ce 63.050 126.610 SOURCE4 8 0.5158
|
|
|
2974 cc-na-cl 57.100 124.610 SOURCE3 3 0.5208
|
|
|
2975 cc-na-f 64.600 118.030 SOURCE3 4 0.3081
|
|
|
2976 cc-na-hn 46.990 125.660 SOURCE4 549 1.5224
|
|
|
2977 cc-na-i 54.340 125.700 SOURCE3 6 0.7821
|
|
|
2978 cc-na-n2 66.830 122.960 SOURCE3 15 0.9350
|
|
|
2979 cc-na-n4 65.900 120.310 SOURCE3 10 3.4394
|
|
|
2980 cc-na-n 66.520 123.190 SOURCE3 13 0.3010
|
|
|
2981 cc-na-na 65.910 123.430 SOURCE3 23 0.2088
|
|
|
2982 cc-na-nc 70.180 113.020 SOURCE3 38 2.2867
|
|
|
2983 cc-na-nd 66.370 126.350 SOURCE4 94 1.1249
|
|
|
2984 cc-na-nh 66.230 122.250 SOURCE3 19 0.2010
|
|
|
2985 cc-na-no 65.400 121.780 SOURCE3 9 0.3521
|
|
|
2986 cc-na-o 69.010 125.210 SOURCE3 10 0.0124
|
|
|
2987 cc-na-oh 66.670 122.380 SOURCE3 10 0.1570
|
|
|
2988 cc-na-os 67.340 115.740 SOURCE3 41 5.4093
|
|
|
2989 cc-na-p2 59.490 125.860 SOURCE3 14 2.2993
|
|
|
2990 cc-na-p3 59.280 125.250 SOURCE3 8 0.1998
|
|
|
2991 cc-na-p4 64.080 127.730 SOURCE3 7 3.6077
|
|
|
2992 cc-na-p5 60.690 124.700 SOURCE3 13 1.4225
|
|
|
2993 cc-na-s4 75.240 121.030 SOURCE3 10 0.5589
|
|
|
2994 cc-na-s6 77.180 122.190 SOURCE3 10 0.9634
|
|
|
2995 cc-na-s 74.800 125.660 SOURCE3 8 0.1880
|
|
|
2996 cc-na-sh 76.830 123.960 SOURCE3 10 0.3424
|
|
|
2997 cc-na-ss 76.340 124.220 SOURCE4 8 0.1585
|
|
|
2998 cd-na-cd 68.940 109.900 SOURCE3 109 1.5547
|
|
|
2999 cd-na-cl 57.100 124.610 SOURCE3 3 same_as_cc-na-cl
|
|
|
3000 cd-na-f 64.600 118.030 SOURCE3 4 0.3081
|
|
|
3001 cd-na-hn 47.070 125.220 SOURCE4 312 1.1426
|
|
|
3002 cd-na-i 54.340 125.700 SOURCE3 6 0.7821
|
|
|
3003 cd-na-n2 66.830 122.960 SOURCE3 15 0.9350
|
|
|
3004 cd-na-n4 65.900 120.310 SOURCE3 10 3.4394
|
|
|
3005 cd-na-n 66.520 123.190 SOURCE3 13 0.3010
|
|
|
3006 cd-na-na 65.910 123.430 SOURCE3 23 0.2088
|
|
|
3007 cd-na-nc 66.510 125.820 SOURCE4 30 1.6776
|
|
|
3008 cd-na-nd 70.180 113.020 SOURCE3 38 2.2867
|
|
|
3009 cd-na-nh 66.230 122.250 SOURCE3 19 0.2010
|
|
|
3010 cd-na-no 65.400 121.780 SOURCE3 9 0.3521
|
|
|
3011 cd-na-o 69.010 125.210 SOURCE3 10 0.0124
|
|
|
3012 cd-na-oh 66.670 122.380 SOURCE3 10 0.1570
|
|
|
3013 cd-na-os 65.210 123.420 SOURCE4 7 2.3824
|
|
|
3014 cd-na-p2 59.490 125.860 SOURCE3 14 2.2993
|
|
|
3015 cd-na-p3 59.280 125.250 SOURCE3 8 0.1998
|
|
|
3016 cd-na-p4 64.080 127.730 SOURCE3 7 same_as_cc-na-p4
|
|
|
3017 cd-na-p5 60.690 124.700 SOURCE3 13 1.4225
|
|
|
3018 cd-na-s4 75.240 121.030 SOURCE3 10 0.5589
|
|
|
3019 cd-na-s6 77.180 122.190 SOURCE3 10 0.9634
|
|
|
3020 cd-na-s 74.800 125.660 SOURCE3 8 0.1880
|
|
|
3021 cd-na-sh 76.830 123.960 SOURCE3 10 0.3424
|
|
|
3022 cd-na-ss 77.930 119.180 SOURCE3 36 5.0538
|
|
|
3023 cl-na-cl 56.330 122.800 SOURCE3 1
|
|
|
3024 cl-na-nc 59.890 119.360 SOURCE3 4 1.7128
|
|
|
3025 cl-na-nd 59.890 119.360 SOURCE3 4 same_as_cl-na-nc
|
|
|
3026 cl-na-os 63.040 106.580 SOURCE3 1 0.0000
|
|
|
3027 cl-na-p2 58.340 121.290 SOURCE3 1
|
|
|
3028 cl-na-pc 58.780 120.510 SOURCE3 3 2.1985
|
|
|
3029 cl-na-pd 58.780 120.510 SOURCE3 3 same_as_cl-na-pc
|
|
|
3030 cl-na-ss 77.180 111.910 SOURCE3 1 0.0000
|
|
|
3031 f -na-f 62.220 120.200 SOURCE3 1
|
|
|
3032 f -na-nc 66.640 118.050 SOURCE3 4 1.7931
|
|
|
3033 f -na-nd 66.640 118.050 SOURCE3 4 same_as_f-na-nc
|
|
|
3034 f -na-os 69.150 103.860 SOURCE3 1 0.0000
|
|
|
3035 f -na-p2 59.680 119.950 SOURCE3 1
|
|
|
3036 f -na-pc 60.340 119.100 SOURCE3 3 2.3967
|
|
|
3037 f -na-pd 60.340 119.100 SOURCE3 3 same_as_f-na-pc
|
|
|
3038 f -na-ss 80.160 108.010 SOURCE3 1 0.0000
|
|
|
3039 hn-na-hn 39.830 116.800 SOURCE3 1
|
|
|
3040 hn-na-n 50.900 111.260 SOURCE4 5 1.1280
|
|
|
3041 hn-na-nc 50.000 119.610 SOURCE3 16 1.8079
|
|
|
3042 hn-na-nd 50.000 119.610 SOURCE3 16 1.8079
|
|
|
3043 hn-na-os 51.440 101.410 SOURCE3 7 3.0814
|
|
|
3044 hn-na-p2 40.320 122.520 SOURCE3 1
|
|
|
3045 hn-na-pc 40.940 121.480 SOURCE3 3 2.9355
|
|
|
3046 hn-na-pd 40.940 121.480 SOURCE3 3 same_as_hn-na-pc
|
|
|
3047 hn-na-ss 53.460 113.950 SOURCE3 1 0.0000
|
|
|
3048 i -na-i 58.320 124.200 SOURCE3 1
|
|
|
3049 i -na-nc 56.940 120.030 SOURCE3 4 2.0032
|
|
|
3050 i -na-nd 56.940 120.030 SOURCE3 4 same_as_i-na-nc
|
|
|
3051 i -na-os 59.850 109.910 SOURCE3 1 0.0000
|
|
|
3052 i -na-p2 57.960 122.280 SOURCE3 1
|
|
|
3053 i -na-pc 58.320 121.400 SOURCE3 3 2.4763
|
|
|
3054 i -na-pd 58.320 121.400 SOURCE3 3 same_as_i-na-pc
|
|
|
3055 i -na-ss 74.730 118.400 SOURCE3 1 0.0000
|
|
|
3056 n2-na-n2 70.350 116.710 SOURCE3 1
|
|
|
3057 n2-na-nc 69.850 119.960 SOURCE3 4 4.5041
|
|
|
3058 n2-na-nd 69.850 119.960 SOURCE3 4 same_as_n2-na-nc
|
|
|
3059 n2-na-os 70.330 111.530 SOURCE3 1 0.0000
|
|
|
3060 n2-na-p2 61.200 124.880 SOURCE3 1
|
|
|
3061 n2-na-pc 62.110 123.180 SOURCE3 3 4.7947
|
|
|
3062 n2-na-pd 62.110 123.180 SOURCE3 3 same_as_n2-na-pc
|
|
|
3063 n2-na-ss 78.110 124.640 SOURCE3 1 0.0000
|
|
|
3064 n3-na-n3 65.770 124.000 SOURCE3 1
|
|
|
3065 n4-na-n4 68.570 111.700 SOURCE3 1
|
|
|
3066 n4-na-nc 69.090 116.440 SOURCE3 4 3.6604
|
|
|
3067 n4-na-nd 69.090 116.440 SOURCE3 4 same_as_n4-na-nc
|
|
|
3068 n4-na-os 71.610 102.970 SOURCE3 1 0.0000
|
|
|
3069 n4-na-p2 60.870 123.560 SOURCE3 1
|
|
|
3070 n4-na-pc 61.710 121.980 SOURCE3 3 4.4884
|
|
|
3071 n4-na-pd 61.710 121.980 SOURCE3 3 same_as_n4-na-pc
|
|
|
3072 na-na-na 66.770 123.600 SOURCE3 1
|
|
|
3073 na-na-nc 69.080 119.640 SOURCE3 4 1.6920
|
|
|
3074 na-na-nd 69.080 119.640 SOURCE3 4 same_as_na-na-nc
|
|
|
3075 na-na-os 70.250 109.470 SOURCE3 1 0.0000
|
|
|
3076 na-na-p2 61.690 121.720 SOURCE3 1
|
|
|
3077 na-na-pc 62.360 120.910 SOURCE3 3 2.3033
|
|
|
3078 na-na-pd 62.360 120.910 SOURCE3 3 same_as_na-na-pc
|
|
|
3079 na-na-ss 80.370 116.500 SOURCE3 1 0.0000
|
|
|
3080 nc-na-nc 71.200 117.080 SOURCE3 31 1.8121
|
|
|
3081 nc-na-nd 69.530 122.770 SOURCE4 5 0.1352
|
|
|
3082 nc-na-nh 68.820 120.550 SOURCE3 8 1.1436
|
|
|
3083 nc-na-no 68.190 119.150 SOURCE3 4 1.6049
|
|
|
3084 nc-na-o 72.040 122.790 SOURCE3 6 1.3154
|
|
|
3085 nc-na-oh 69.710 119.220 SOURCE3 4 1.7201
|
|
|
3086 nc-na-os 68.300 119.650 SOURCE3 4 1.5019
|
|
|
3087 nc-na-p2 62.600 119.990 SOURCE3 4 3.6009
|
|
|
3088 nc-na-p3 62.200 120.070 SOURCE3 4 3.7188
|
|
|
3089 nc-na-p4 68.140 119.770 SOURCE3 3 0.3747
|
|
|
3090 nc-na-p5 63.880 118.950 SOURCE3 4 3.1194
|
|
|
3091 nc-na-pc 63.450 118.660 SOURCE3 27 1.5082
|
|
|
3092 nc-na-s4 77.870 119.200 SOURCE3 4 2.3841
|
|
|
3093 nc-na-s6 80.300 119.240 SOURCE3 4 2.2262
|
|
|
3094 nc-na-s 77.910 122.260 SOURCE3 4 0.9173
|
|
|
3095 nc-na-sh 80.100 120.500 SOURCE3 4 1.5016
|
|
|
3096 nc-na-ss 79.650 120.500 SOURCE3 4 1.5615
|
|
|
3097 nd-na-nd 71.200 117.080 SOURCE3 31 1.8121
|
|
|
3098 nd-na-nh 68.820 120.550 SOURCE3 8 same_as_nc-na-nh
|
|
|
3099 nd-na-no 68.190 119.150 SOURCE3 4 same_as_nc-na-no
|
|
|
3100 nd-na-o 72.040 122.790 SOURCE3 6 same_as_nc-na-o
|
|
|
3101 nd-na-oh 69.710 119.220 SOURCE3 4 same_as_nc-na-oh
|
|
|
3102 nd-na-os 68.300 119.650 SOURCE3 4 same_as_nc-na-os
|
|
|
3103 nd-na-p2 62.600 119.990 SOURCE3 4 same_as_nc-na-p2
|
|
|
3104 nd-na-p3 62.200 120.070 SOURCE3 4 same_as_nc-na-p3
|
|
|
3105 nd-na-p4 68.140 119.770 SOURCE3 3 same_as_nc-na-p4
|
|
|
3106 nd-na-p5 63.880 118.950 SOURCE3 4 same_as_nc-na-p5
|
|
|
3107 nd-na-pd 63.450 118.660 SOURCE3 27 same_as_nc-na-pc
|
|
|
3108 nd-na-s4 77.870 119.200 SOURCE3 4 same_as_nc-na-s4
|
|
|
3109 nd-na-s6 80.300 119.240 SOURCE3 4 same_as_nc-na-s6
|
|
|
3110 nd-na-s 77.910 122.260 SOURCE3 4 same_as_nc-na-s
|
|
|
3111 nd-na-sh 80.100 120.500 SOURCE3 4 same_as_nc-na-sh
|
|
|
3112 nd-na-ss 79.650 120.500 SOURCE3 4 same_as_nc-na-ss
|
|
|
3113 nh-na-nh 66.770 123.600 SOURCE3 1
|
|
|
3114 nh-na-os 69.650 111.370 SOURCE3 1 0.0000
|
|
|
3115 nh-na-p2 61.900 120.860 SOURCE3 1
|
|
|
3116 nh-na-pc 62.500 120.380 SOURCE3 6 1.3513
|
|
|
3117 nh-na-pd 62.500 120.380 SOURCE3 6 same_as_nh-na-pc
|
|
|
3118 nh-na-ss 81.840 112.350 SOURCE3 2 5.2951
|
|
|
3119 n -na-n 67.780 123.800 SOURCE3 1
|
|
|
3120 n -na-nc 69.610 119.850 SOURCE3 4 1.6156
|
|
|
3121 n -na-nd 69.610 119.850 SOURCE3 4 same_as_n-na-nc
|
|
|
3122 no-na-no 65.220 122.800 SOURCE3 1
|
|
|
3123 no-na-os 70.300 106.550 SOURCE3 1 0.0000
|
|
|
3124 no-na-pc 62.140 120.110 SOURCE3 3 2.0821
|
|
|
3125 no-na-pd 62.140 120.110 SOURCE3 3 same_as_no-na-pc
|
|
|
3126 n -na-os 72.340 104.710 SOURCE3 1 0.0000
|
|
|
3127 no-na-ss 80.360 114.950 SOURCE3 1 0.0000
|
|
|
3128 n -na-p2 61.990 121.350 SOURCE3 1
|
|
|
3129 n -na-pc 62.650 120.640 SOURCE3 3 2.0168
|
|
|
3130 n -na-pd 62.650 120.640 SOURCE3 3 same_as_n-na-pc
|
|
|
3131 n -na-ss 80.800 116.100 SOURCE3 1 0.0000
|
|
|
3132 oh-na-oh 68.130 122.200 SOURCE3 1
|
|
|
3133 oh-na-p2 62.330 120.760 SOURCE3 1
|
|
|
3134 oh-na-pc 63.000 119.990 SOURCE3 3 2.1734
|
|
|
3135 oh-na-pd 63.000 119.990 SOURCE3 3 same_as_oh-na-pc
|
|
|
3136 oh-na-ss 82.110 113.040 SOURCE3 1 0.0000
|
|
|
3137 o -na-o 74.030 126.200 SOURCE3 1
|
|
|
3138 o -na-os 70.760 118.390 SOURCE3 1 0.0000
|
|
|
3139 o -na-p2 62.830 122.800 SOURCE3 1
|
|
|
3140 o -na-pc 63.490 122.340 SOURCE3 3 1.2908
|
|
|
3141 o -na-pd 63.490 122.340 SOURCE3 3 same_as_o-na-pc
|
|
|
3142 os-na-os 71.290 104.450 SOURCE3 2 0.0983
|
|
|
3143 os-na-p2 62.590 117.860 SOURCE3 1 0.0000
|
|
|
3144 os-na-p3 66.040 104.700 SOURCE3 1 0.0000
|
|
|
3145 os-na-p5 65.290 111.410 SOURCE3 1 0.0000
|
|
|
3146 os-na-pc 62.490 119.910 SOURCE3 3 1.9002
|
|
|
3147 os-na-pd 62.490 119.910 SOURCE3 3 same_as_os-na-pc
|
|
|
3148 os-na-s4 82.020 105.880 SOURCE3 2 0.0000
|
|
|
3149 os-na-s6 82.010 112.000 SOURCE3 2 0.0000
|
|
|
3150 os-na-ss 82.680 109.640 SOURCE3 3 4.1395
|
|
|
3151 p2-na-p2 60.320 120.910 SOURCE3 1
|
|
|
3152 p2-na-p3 59.150 124.800 SOURCE3 1
|
|
|
3153 p2-na-p5 60.140 123.990 SOURCE3 1
|
|
|
3154 p2-na-pc 60.660 120.720 SOURCE3 3 0.2407
|
|
|
3155 p2-na-pd 60.660 120.720 SOURCE3 3 same_as_p2-na-pc
|
|
|
3156 p2-na-s4 74.880 122.470 SOURCE3 1
|
|
|
3157 p2-na-s6 76.310 122.500 SOURCE3 1
|
|
|
3158 p2-na-s 75.690 121.850 SOURCE3 1
|
|
|
3159 p2-na-sh 76.680 121.750 SOURCE3 1
|
|
|
3160 p2-na-ss 76.380 121.880 SOURCE3 1
|
|
|
3161 p3-na-p3 58.510 126.600 SOURCE3 1
|
|
|
3162 p3-na-pc 59.780 123.320 SOURCE3 3 4.1781
|
|
|
3163 p3-na-pd 59.780 123.320 SOURCE3 3 same_as_p3-na-pc
|
|
|
3164 p5-na-p5 60.590 124.600 SOURCE3 1
|
|
|
3165 p5-na-pc 60.760 122.690 SOURCE3 3 3.6738
|
|
|
3166 p5-na-pd 60.760 122.690 SOURCE3 3 same_as_p5-na-pc
|
|
|
3167 p5-na-ss 78.220 118.520 SOURCE3 1 0.0000
|
|
|
3168 pc-na-pc 60.940 120.780 SOURCE3 27 1.6457
|
|
|
3169 pc-na-s4 75.520 121.510 SOURCE3 3 2.7242
|
|
|
3170 pc-na-s6 76.990 121.550 SOURCE3 3 2.7065
|
|
|
3171 pc-na-s 76.170 121.470 SOURCE3 3 1.0668
|
|
|
3172 pc-na-sh 77.280 121.080 SOURCE3 3 1.8942
|
|
|
3173 pc-na-ss 76.970 121.200 SOURCE3 3 1.9295
|
|
|
3174 pd-na-pd 60.940 120.780 SOURCE3 27 same_as_pc-na-pc
|
|
|
3175 pd-na-s4 75.520 121.510 SOURCE3 3 same_as_pc-na-s4
|
|
|
3176 pd-na-s6 76.990 121.550 SOURCE3 3 same_as_pc-na-s6
|
|
|
3177 pd-na-s 76.170 121.470 SOURCE3 3 same_as_pc-na-s
|
|
|
3178 pd-na-sh 77.280 121.080 SOURCE3 3 same_as_pc-na-sh
|
|
|
3179 pd-na-ss 76.970 121.200 SOURCE3 3 same_as_pc-na-ss
|
|
|
3180 py-na-py 76.600 78.250 SOURCE3 1 0.0000
|
|
|
3181 s4-na-s4 92.990 124.200 SOURCE3 1
|
|
|
3182 s4-na-s6 99.310 112.860 SOURCE3 1
|
|
|
3183 s4-na-ss 99.570 111.920 SOURCE3 1 0.0000
|
|
|
3184 s6-na-s6 96.930 123.200 SOURCE3 1
|
|
|
3185 s6-na-ss 98.410 119.100 SOURCE3 1 0.0000
|
|
|
3186 sh-na-sh 96.720 124.600 SOURCE3 1
|
|
|
3187 sh-na-ss 98.710 118.790 SOURCE3 1 0.0000
|
|
|
3188 s -na-s 93.790 126.000 SOURCE3 1
|
|
|
3189 s -na-ss 100.150 112.490 SOURCE3 1 0.0000
|
|
|
3190 ss-na-ss 100.760 113.240 SOURCE3 2 6.6084
|
|
|
3191 sy-na-sy 96.930 123.200 SOURCE3 1
|
|
|
3192 ca-nb-ca 68.590 115.860 SOURCE3 46 1.1645
|
|
|
3193 ca-nb-cp 68.010 118.040 SOURCE4 58 0.7819
|
|
|
3194 ca-nb-cq 68.010 118.040 SOURCE4 58 same as ca-nb-cp
|
|
|
3195 ca-nb-nb 69.370 118.890 SOURCE3 10 0.6031
|
|
|
3196 cp-nb-nb 68.790 121.110 SOURCE4 12 0.4315
|
|
|
3197 nb-nb-nb 70.440 121.040 SOURCE3 1 0.0000
|
|
|
3198 br-n -br 66.590 116.200 SOURCE3 1 0.0000
|
|
|
3199 br-n -c 61.850 120.770 SOURCE3 5 2.6390
|
|
|
3200 br-n -ca 62.070 118.190 SOURCE3 1
|
|
|
3201 br-n -cc 62.340 118.190 SOURCE3 1 same_as_br-n-cd
|
|
|
3202 br-n -cd 62.340 118.190 SOURCE3 1 0.0000
|
|
|
3203 c1-n -c1 73.520 102.690 SOURCE3 1
|
|
|
3204 c1-n -ca 65.900 118.880 SOURCE3 1
|
|
|
3205 c1-n -cc 67.020 118.880 SOURCE3 1 same_as_c1-n-cd
|
|
|
3206 c1-n -cd 67.020 118.880 SOURCE3 1 0.0000
|
|
|
3207 c2-n -c2 65.180 116.750 SOURCE3 1 0.0000
|
|
|
3208 c2-n -c3 63.060 119.980 SOURCE4 23 2.3373
|
|
|
3209 c2-n -ca 64.880 116.540 SOURCE3 1
|
|
|
3210 c2-n -cc 65.850 116.540 SOURCE3 1 same_as_c2-n-cd
|
|
|
3211 c2-n -cd 65.850 116.540 SOURCE3 1 0.0000
|
|
|
3212 c2-n -hn 47.330 118.360 SOURCE4 40 1.8005
|
|
|
3213 c3-n -c3 63.130 115.560 SOURCE4 392 2.0191
|
|
|
3214 c3-n -ca 62.760 119.960 SOURCE4 165 2.0808
|
|
|
3215 c3-n -cc 63.380 120.810 SOURCE4 172 1.6565
|
|
|
3216 c3-n -cd 63.240 121.340 SOURCE4 95 1.0297
|
|
|
3217 c3-n -cy 62.510 117.110 SOURCE4 49 1.0344
|
|
|
3218 c3-n -hn 46.040 116.780 SOURCE3 39 2.1985
|
|
|
3219 c3-n -n2 64.890 121.680 SOURCE4 52 1.3175
|
|
|
3220 c3-n -n 66.400 114.820 SOURCE4 9 0.7008
|
|
|
3221 c3-n -nc 66.990 115.190 SOURCE4 41 0.8150
|
|
|
3222 c3-n -nd 66.870 115.310 SOURCE4 7 0.9993
|
|
|
3223 c3-n -oh 66.880 113.050 SOURCE4 31 0.8144
|
|
|
3224 c3-n -os 66.990 112.650 SOURCE4 16 1.5399
|
|
|
3225 c3-n -sy 76.610 121.270 SOURCE4 5 1.1298
|
|
|
3226 ca-n -ca 64.310 117.390 SOURCE4 39 1.6465
|
|
|
3227 ca-n -cc 64.270 121.000 SOURCE4 16 1.8986
|
|
|
3228 ca-n -cd 68.060 107.900 SOURCE4 18 0.3512
|
|
|
3229 ca-n -cl 61.550 117.720 SOURCE3 1
|
|
|
3230 ca-n -f 64.620 114.920 SOURCE3 1
|
|
|
3231 ca-n -hn 47.360 115.940 SOURCE4 537 1.8890
|
|
|
3232 ca-n -i 56.580 119.300 SOURCE3 1
|
|
|
3233 ca-n -n2 65.720 122.170 SOURCE4 5 0.2545
|
|
|
3234 ca-n -n4 64.150 122.980 SOURCE3 1
|
|
|
3235 ca-n -n 66.300 118.540 SOURCE4 21 0.3399
|
|
|
3236 ca-n -na 66.330 119.310 SOURCE4 16 0.3168
|
|
|
3237 ca-n -nc 68.180 114.630 SOURCE4 5 0.3030
|
|
|
3238 ca-n -nd 68.570 113.030 SOURCE3 1 same_as_ca-n-nc
|
|
|
3239 ca-n -nh 66.600 116.450 SOURCE3 1
|
|
|
3240 ca-n -p2 62.890 112.320 SOURCE3 1
|
|
|
3241 ca-n -p3 58.640 125.110 SOURCE3 1
|
|
|
3242 ca-n -s4 75.900 118.400 SOURCE3 1
|
|
|
3243 ca-n -s6 78.480 117.320 SOURCE3 1
|
|
|
3244 ca-n -ss 78.660 116.600 SOURCE3 1
|
|
|
3245 c -n -c1 68.470 117.040 SOURCE3 1 0.0000
|
|
|
3246 c -n -c2 65.090 122.150 SOURCE3 9 5.1016
|
|
|
3247 c -n -c3 63.920 121.350 SOURCE3 54 2.3808
|
|
|
3248 c3-nc-cd 67.600 109.510 SOURCE3 9 5.4142
|
|
|
3249 c -n -c 65.330 127.140 SOURCE4 514 2.0111
|
|
|
3250 c -n -ca 64.290 123.710 SOURCE3 10 3.8159
|
|
|
3251 ca-nc-ca 70.730 109.950 SOURCE3 1
|
|
|
3252 ca-nc-cd 72.670 104.240 SOURCE4 187 1.2216
|
|
|
3253 ca-nc-n 73.700 104.690 SOURCE3 1
|
|
|
3254 ca-nc-na 74.610 102.630 SOURCE4 13 0.2570
|
|
|
3255 ca-nc-os 73.070 104.500 SOURCE4 9 0.1740
|
|
|
3256 ca-nc-ss 85.860 116.290 SOURCE3 1
|
|
|
3257 c -n -cc 65.240 124.190 SOURCE3 57 2.2262
|
|
|
3258 c -nc-ca 66.430 120.660 SOURCE3 1
|
|
|
3259 cc-n -cc 68.800 108.920 SOURCE3 11 0.3167
|
|
|
3260 cc-nc-cc 68.600 110.190 SOURCE3 1 0.0000
|
|
|
3261 cc-nc-cd 70.480 107.470 SOURCE3 26 5.4053
|
|
|
3262 c -nc-cd 66.550 120.320 SOURCE4 76 0.9196
|
|
|
3263 cc-n -cl 62.010 117.720 SOURCE3 1 same_as_cd-n-cl
|
|
|
3264 cc-nc-na 73.380 102.970 SOURCE3 1 0.0000
|
|
|
3265 cc-nc-nd 72.540 107.940 SOURCE3 6 1.4052
|
|
|
3266 c -n -cd 65.240 124.190 SOURCE3 57 2.2262
|
|
|
3267 cd-nc-cd 68.020 119.060 SOURCE4 7 0.1559
|
|
|
3268 cd-nc-n 69.430 118.060 SOURCE4 60 1.8266
|
|
|
3269 cd-nc-na 74.240 103.730 SOURCE3 122 2.3292
|
|
|
3270 cd-nc-nc 72.470 106.430 SOURCE4 9 0.7064
|
|
|
3271 cd-nc-os 73.170 104.300 SOURCE4 58 1.0231
|
|
|
3272 cd-nc-ss 88.980 108.340 SOURCE4 33 1.3882
|
|
|
3273 c -n -ce 62.210 131.830 SOURCE4 146 1.3048
|
|
|
3274 cc-n -f 65.610 114.920 SOURCE3 1 same_as_cd-n-f
|
|
|
3275 cc-n -hn 48.080 118.710 SOURCE4 170 2.2963
|
|
|
3276 cc-n -i 56.610 119.300 SOURCE3 1 same_as_cd-n-i
|
|
|
3277 c -n -cl 62.720 116.350 SOURCE4 11 0.6829
|
|
|
3278 cc-n -n2 70.090 110.870 SOURCE3 1 same_as_cd-n-n2
|
|
|
3279 cc-n -n 66.530 121.370 SOURCE3 1 same_as_cd-n-n
|
|
|
3280 cc-n -na 67.870 117.570 SOURCE3 1 same_as_cd-n-na
|
|
|
3281 cc-n -nc 70.120 111.950 SOURCE4 13 0.6972
|
|
|
3282 cc-n -nh 67.300 117.520 SOURCE3 1 same_as_cd-n-nh
|
|
|
3283 cc-n -no 66.400 115.920 SOURCE3 1 same_as_cd-n-no
|
|
|
3284 cc-n -o 70.070 120.540 SOURCE3 1 same_as_cd-n-o
|
|
|
3285 cc-n -oh 67.320 118.150 SOURCE3 1 same_as_cd-n-oh
|
|
|
3286 cc-n -os 68.060 115.560 SOURCE3 1 same_as_cd-n-os
|
|
|
3287 cc-n -p2 63.340 112.320 SOURCE3 1 same_as_cd-n-p2
|
|
|
3288 cc-n -p3 59.020 125.110 SOURCE3 1 same_as_cd-n-p3
|
|
|
3289 cc-n -p5 61.710 121.000 SOURCE3 1 same_as_cd-n-p5
|
|
|
3290 cc-n -s4 76.360 118.400 SOURCE3 1 same_as_cd-n-s4
|
|
|
3291 cc-n -s6 79.070 117.320 SOURCE3 1 same_as_cd-n-s6
|
|
|
3292 cc-n -s 76.920 118.290 SOURCE3 1 same_as_cd-n-s
|
|
|
3293 cc-n -sh 78.020 119.130 SOURCE3 1 same_as_cd-n-sh
|
|
|
3294 cc-n -ss 79.250 116.600 SOURCE3 2 same_as_cd-n-ss
|
|
|
3295 c -n -cx 64.220 122.070 SOURCE4 11 1.9478
|
|
|
3296 c -n -cy 72.260 94.230 SOURCE4 270 1.3777
|
|
|
3297 cd-n -cd 68.800 108.920 SOURCE3 11 same_as_cc-n-cc
|
|
|
3298 cd-n -cl 62.010 117.720 SOURCE3 1 0.0000
|
|
|
3299 cd-n -f 65.610 114.920 SOURCE3 1 0.0000
|
|
|
3300 cd-n -hn 47.860 119.820 SOURCE4 106 1.1020
|
|
|
3301 cd-n -i 56.610 119.300 SOURCE3 1 0.0000
|
|
|
3302 cd-n -n2 70.090 110.870 SOURCE3 1 0.0000
|
|
|
3303 cd-n -n 66.530 121.370 SOURCE3 1 0.0000
|
|
|
3304 cd-n -na 67.870 117.570 SOURCE3 1 0.0000
|
|
|
3305 cd-n -nd 69.680 113.030 SOURCE3 1 same_as_cc-n-nc
|
|
|
3306 cd-n -nh 67.300 117.520 SOURCE3 1 0.0000
|
|
|
3307 cd-n -no 66.400 115.920 SOURCE3 1 0.0000
|
|
|
3308 cd-n -o 70.070 120.540 SOURCE3 1 0.0000
|
|
|
3309 cd-n -oh 67.320 118.150 SOURCE3 1 0.0000
|
|
|
3310 cd-n -os 68.060 115.560 SOURCE3 1 0.0000
|
|
|
3311 cd-n -p2 63.340 112.320 SOURCE3 1 0.0000
|
|
|
3312 cd-n -p3 59.020 125.110 SOURCE3 1 0.0000
|
|
|
3313 cd-n -p5 61.710 121.000 SOURCE3 1 0.0000
|
|
|
3314 cd-n -s4 76.360 118.400 SOURCE3 1 0.0000
|
|
|
3315 cd-n -s6 79.070 117.320 SOURCE3 1 0.0000
|
|
|
3316 cd-n -s 76.920 118.290 SOURCE3 1 0.0000
|
|
|
3317 cd-n -sh 78.020 119.130 SOURCE3 1 0.0000
|
|
|
3318 cd-n -ss 79.250 116.600 SOURCE3 2 1.8318
|
|
|
3319 ce-n -cy 64.680 111.970 SOURCE4 142 2.1245
|
|
|
3320 c -n -f 68.300 108.630 SOURCE3 3 4.6785
|
|
|
3321 cf-n -cy 64.910 110.790 SOURCE4 10 1.1677
|
|
|
3322 c -n -hn 49.210 118.460 SOURCE3 157 2.4094
|
|
|
3323 c -n -i 56.340 120.380 SOURCE3 5 2.1600
|
|
|
3324 cl-n -cl 63.240 111.690 SOURCE3 1 0.0000
|
|
|
3325 c -n -n2 68.060 120.590 SOURCE3 9 3.2410
|
|
|
3326 c -n -n3 67.130 120.430 SOURCE3 5 0.9481
|
|
|
3327 c -n -n4 68.850 112.320 SOURCE3 5 1.2622
|
|
|
3328 c -n -n 68.180 118.420 SOURCE3 10 2.8922
|
|
|
3329 c -n -na 68.250 119.200 SOURCE3 11 2.3032
|
|
|
3330 na-nc-nd 75.970 105.470 SOURCE3 6 0.6349
|
|
|
3331 c -n -nc 67.170 125.230 SOURCE4 72 2.1204
|
|
|
3332 nc-nc-nd 73.150 111.150 SOURCE3 3 same_as_nc-nd-nd
|
|
|
3333 c -n -nd 67.140 124.930 SOURCE4 12 2.2148
|
|
|
3334 nd-nc-os 74.420 107.220 SOURCE3 3 0.4707
|
|
|
3335 c -n -nh 68.020 117.810 SOURCE4 21 1.5935
|
|
|
3336 c -n -no 66.470 118.160 SOURCE3 4 5.4870
|
|
|
3337 c -n -o 71.640 118.900 SOURCE3 9 5.4085
|
|
|
3338 c -n -oh 69.530 113.390 SOURCE3 6 1.3345
|
|
|
3339 c -n -os 69.600 113.140 SOURCE3 7 3.0839
|
|
|
3340 c -n -p2 60.460 124.560 SOURCE3 8 3.6907
|
|
|
3341 c -n -p3 59.910 122.540 SOURCE3 9 4.4802
|
|
|
3342 c -n -p4 60.710 123.440 SOURCE3 1 0.0000
|
|
|
3343 c -n -p5 60.230 128.500 SOURCE4 6 0.5353
|
|
|
3344 c -n -pc 60.840 122.230 SOURCE3 3 2.8787
|
|
|
3345 c -n -pd 60.840 122.230 SOURCE3 3 same_as_c-n-pc
|
|
|
3346 c -n -s4 76.060 120.410 SOURCE3 4 3.1760
|
|
|
3347 c -n -s6 77.030 125.010 SOURCE4 13 1.6314
|
|
|
3348 c -n -s 74.720 126.550 SOURCE3 3 4.3365
|
|
|
3349 c -n -sh 78.300 119.540 SOURCE3 4 1.7681
|
|
|
3350 c -n -ss 78.430 120.370 SOURCE3 7 1.4450
|
|
|
3351 c -n -sy 77.090 124.810 SOURCE4 51 1.0517
|
|
|
3352 cx-n -hn 46.260 118.580 SOURCE4 5 0.3288
|
|
|
3353 cx-n -os 97.400 54.040 SOURCE3 1 0.0000
|
|
|
3354 cy-n -hn 45.340 119.000 SOURCE4 65 1.3840
|
|
|
3355 c3-nd-cc 67.600 109.510 SOURCE3 9 same_as_c3-nc-cd
|
|
|
3356 ca-nd-ca 70.730 109.950 SOURCE3 1 same_as_ca-nc-ca
|
|
|
3357 ca-nd-cc 72.240 105.470 SOURCE4 250 2.4919
|
|
|
3358 ca-nd-n 73.580 104.690 SOURCE3 1 same_as_ca-nc-n
|
|
|
3359 ca-nd-na 74.060 104.160 SOURCE3 1 same_as_ca-nc-na
|
|
|
3360 ca-nd-nc 73.550 108.410 SOURCE4 9 0.1575
|
|
|
3361 ca-nd-os 73.130 104.340 SOURCE3 1 same_as_ca-nc-os
|
|
|
3362 ca-nd-ss 85.860 116.290 SOURCE3 1 same_as_ca-nc-ss
|
|
|
3363 c -nd-ca 65.700 120.660 SOURCE3 1 same_as_c-nc-ca
|
|
|
3364 c -nd-cc 65.710 120.680 SOURCE4 62 1.4340
|
|
|
3365 cc-nd-cc 68.900 116.040 SOURCE4 10 0.2861
|
|
|
3366 cc-nd-cd 71.090 105.630 SOURCE4 1214 2.1301
|
|
|
3367 cc-nd-n 73.800 104.150 SOURCE3 4 same_as_cd-nc-n
|
|
|
3368 cc-nd-na 74.240 103.730 SOURCE3 122 2.3292
|
|
|
3369 cc-nd-nd 71.970 107.920 SOURCE4 346 1.6831
|
|
|
3370 cc-nd-os 72.920 105.010 SOURCE4 58 0.4186
|
|
|
3371 cc-nd-ss 89.270 107.640 SOURCE4 12 0.4724
|
|
|
3372 cd-nd-cd 70.890 103.170 SOURCE4 5 0.0317
|
|
|
3373 cd-nd-na 73.380 102.970 SOURCE3 1 same_as_cc-nc-na
|
|
|
3374 cd-nd-nc 72.540 107.940 SOURCE3 6 1.4052
|
|
|
3375 na-nd-nc 75.970 105.470 SOURCE3 6 0.6349
|
|
|
3376 nc-nd-nd 73.100 111.300 SOURCE4 58 0.2082
|
|
|
3377 nc-nd-os 74.420 107.220 SOURCE3 3 same_as_nd-nc-os
|
|
|
3378 c1-ne-ca 60.080 152.480 SOURCE4 8 1.5840
|
|
|
3379 c1-ne-cg 66.000 140.000 SOURCE2 1 0.0000
|
|
|
3380 c2-ne-ca 66.060 120.920 SOURCE4 53 1.9651
|
|
|
3381 c2-ne-ce 67.330 118.170 SOURCE3 3 1.2374
|
|
|
3382 c2-ne-cg 68.360 123.580 SOURCE4 12 0.8560
|
|
|
3383 c2-ne-n2 74.560 113.310 SOURCE3 1
|
|
|
3384 c2-ne-ne 69.170 110.860 SOURCE3 7 4.5874
|
|
|
3385 c2-ne-p2 63.870 134.030 SOURCE3 1
|
|
|
3386 c2-ne-pe 62.610 120.520 SOURCE3 8 8.1381
|
|
|
3387 c2-ne-px 63.660 117.750 SOURCE3 5 0.8581
|
|
|
3388 c2-ne-py 66.630 117.040 SOURCE3 3 1.4398
|
|
|
3389 c2-ne-sx 77.140 111.980 SOURCE3 3 0.4090
|
|
|
3390 c2-ne-sy 77.530 120.970 SOURCE4 6 0.2394
|
|
|
3391 ca-ne-cf 65.630 121.760 SOURCE4 9 1.9872
|
|
|
3392 ca-ne-n2 69.660 114.270 SOURCE4 9 0.4600
|
|
|
3393 ca-ne-nf 69.710 115.050 SOURCE4 22 0.7409
|
|
|
3394 ca-ne-o 71.100 113.960 SOURCE3 3 1.1253
|
|
|
3395 ca-ne-p2 65.650 118.090 SOURCE3 1 0.0000
|
|
|
3396 ca-ne-s 83.220 120.110 SOURCE3 1 0.0000
|
|
|
3397 c -ne-c2 67.860 118.530 SOURCE3 3 3.2058
|
|
|
3398 ce-ne-n2 71.160 111.190 SOURCE3 1 0.0000
|
|
|
3399 ce-ne-o 72.260 112.160 SOURCE3 1 0.0000
|
|
|
3400 ce-ne-p2 66.250 117.020 SOURCE3 1 0.0000
|
|
|
3401 ce-ne-s 84.980 116.280 SOURCE3 1 0.0000
|
|
|
3402 cg-ne-n1 71.710 120.200 SOURCE2 1 0.0000
|
|
|
3403 cg-ne-n2 73.160 113.390 SOURCE3 1 0.0000
|
|
|
3404 cg-ne-o 74.430 114.700 SOURCE2 1 0.0000
|
|
|
3405 cg-ne-p2 66.960 119.570 SOURCE3 1 0.0000
|
|
|
3406 cg-ne-s 86.420 117.700 SOURCE3 1 0.0000
|
|
|
3407 c -ne-sy 78.040 116.050 SOURCE4 6 1.2661
|
|
|
3408 n2-ne-n2 78.590 107.220 SOURCE3 1
|
|
|
3409 n2-ne-ne 70.940 110.720 SOURCE3 9 6.1488
|
|
|
3410 n2-ne-o 78.090 114.100 SOURCE3 1 0.0000
|
|
|
3411 n2-ne-p2 72.370 109.660 SOURCE3 1
|
|
|
3412 n2-ne-pe 66.510 112.150 SOURCE3 7 6.5273
|
|
|
3413 n2-ne-px 65.740 115.970 SOURCE3 3 1.9854
|
|
|
3414 n2-ne-py 69.010 114.600 SOURCE3 3 2.9261
|
|
|
3415 n2-ne-s 90.200 115.900 SOURCE3 1 0.0000
|
|
|
3416 n2-ne-sx 80.750 107.290 SOURCE3 1 0.0000
|
|
|
3417 n2-ne-sy 82.850 111.210 SOURCE3 1 0.0000
|
|
|
3418 ne-ne-o 72.280 110.450 SOURCE3 10 1.8535
|
|
|
3419 ne-ne-p2 67.420 114.390 SOURCE3 6 4.0528
|
|
|
3420 ne-ne-s 85.550 115.950 SOURCE3 6 3.4604
|
|
|
3421 o -ne-o 76.910 124.090 SOURCE3 2 8.7534
|
|
|
3422 o -ne-pe 61.880 132.320 SOURCE3 11 23.9559
|
|
|
3423 o -ne-px 68.040 110.620 SOURCE3 1 0.0000
|
|
|
3424 o -ne-py 71.120 110.790 SOURCE3 4 1.6818
|
|
|
3425 o -ne-s 91.120 117.190 SOURCE3 2 0.0225
|
|
|
3426 o -ne-sx 80.740 108.920 SOURCE3 1 0.0000
|
|
|
3427 o -ne-sy 83.600 111.340 SOURCE3 1 0.0000
|
|
|
3428 p2-ne-pe 65.270 116.810 SOURCE3 1 0.0000
|
|
|
3429 p2-ne-px 62.490 128.350 SOURCE3 1 0.0000
|
|
|
3430 p2-ne-py 65.650 123.470 SOURCE3 1 0.0000
|
|
|
3431 p2-ne-sx 80.480 112.120 SOURCE3 1 0.0000
|
|
|
3432 p2-ne-sy 81.800 115.730 SOURCE3 1 0.0000
|
|
|
3433 pe-ne-s 83.520 115.730 SOURCE3 1 0.0000
|
|
|
3434 px-ne-s 78.540 131.840 SOURCE3 1 0.0000
|
|
|
3435 py-ne-s 86.300 116.180 SOURCE3 4 3.7135
|
|
|
3436 s -ne-s 109.960 120.870 SOURCE3 1 0.0000
|
|
|
3437 s -ne-sx 101.960 112.960 SOURCE3 1 0.0000
|
|
|
3438 s -ne-sy 102.420 119.630 SOURCE3 1 0.0000
|
|
|
3439 c1-nf-ca 63.220 137.740 SOURCE3 1 same_as_c1-ne-ca
|
|
|
3440 c1-nf-ch 66.000 140.000 SOURCE2 1 same_as_c1-ne-cg
|
|
|
3441 c2-nf-ca 66.690 118.670 SOURCE3 2 same_as_c2-ne-ca
|
|
|
3442 c2-nf-cf 67.330 118.170 SOURCE3 3 same_as_c2-ne-ce
|
|
|
3443 c2-nf-n2 74.560 113.310 SOURCE3 1 same_as_c2-ne-n2
|
|
|
3444 c2-nf-nf 69.170 110.860 SOURCE3 7 same_as_c2-ne-ne
|
|
|
3445 c2-nf-p2 63.870 134.030 SOURCE3 1 same_as_c2-ne-p2
|
|
|
3446 c2-nf-pf 62.610 120.520 SOURCE3 8 same_as_c2-ne-pe
|
|
|
3447 c2-nf-px 63.660 117.750 SOURCE3 5 same_as_c2-ne-px
|
|
|
3448 c2-nf-py 66.630 117.040 SOURCE3 3 same_as_c2-ne-py
|
|
|
3449 c2-nf-sx 77.140 111.980 SOURCE3 3 same_as_c2-ne-sx
|
|
|
3450 c2-nf-sy 79.580 114.810 SOURCE3 3 same_as_c2-ne-sy
|
|
|
3451 ca-nf-ce 65.450 122.300 SOURCE4 6 1.8938
|
|
|
3452 ca-nf-n2 70.020 113.110 SOURCE3 2 same_as_ca-ne-n2
|
|
|
3453 ca-nf-ne 69.660 115.190 SOURCE4 22 0.6536
|
|
|
3454 ca-nf-o 71.100 113.960 SOURCE3 3 same_as_ca-ne-o
|
|
|
3455 ca-nf-p2 65.650 118.090 SOURCE3 1 same_as_ca-ne-p2
|
|
|
3456 ca-nf-s 83.220 120.110 SOURCE3 1 same_as_ca-ne-s
|
|
|
3457 c -nf-c2 67.770 118.530 SOURCE3 3 same_as_c-ne-c2
|
|
|
3458 cf-nf-n2 71.160 111.190 SOURCE3 1 same_as_ce-ne-n2
|
|
|
3459 cf-nf-o 72.260 112.160 SOURCE3 1 same_as_ce-ne-o
|
|
|
3460 cf-nf-p2 66.250 117.020 SOURCE3 1 same_as_ce-ne-p2
|
|
|
3461 cf-nf-s 84.980 116.280 SOURCE3 1 same_as_ce-ne-s
|
|
|
3462 ch-nf-n1 71.710 120.200 SOURCE2 1 same_as_cg-ne-n1
|
|
|
3463 ch-nf-n2 73.160 113.390 SOURCE3 1 same_as_cg-ne-n2
|
|
|
3464 ch-nf-o 74.430 114.700 SOURCE2 1 same_as_cg-ne-o
|
|
|
3465 ch-nf-p2 66.960 119.570 SOURCE3 1 same_as_cg-ne-p2
|
|
|
3466 ch-nf-s 86.420 117.700 SOURCE3 1 same_as_cg-ne-s
|
|
|
3467 f -n -f 67.900 102.980 SOURCE3 1 0.0000
|
|
|
3468 n2-nf-n2 78.590 107.220 SOURCE3 1 same_as_n2-ne-n2
|
|
|
3469 n2-nf-nf 70.940 110.720 SOURCE3 9 same_as_n2-ne-ne
|
|
|
3470 n2-nf-o 78.090 114.100 SOURCE3 1 same_as_n2-ne-o
|
|
|
3471 n2-nf-p2 72.370 109.660 SOURCE3 1 same_as_n2-ne-p2
|
|
|
3472 n2-nf-pf 66.510 112.150 SOURCE3 7 same_as_n2-ne-pe
|
|
|
3473 n2-nf-px 65.740 115.970 SOURCE3 3 same_as_n2-ne-px
|
|
|
3474 n2-nf-py 69.010 114.600 SOURCE3 3 same_as_n2-ne-py
|
|
|
3475 n2-nf-s 90.200 115.900 SOURCE3 1 same_as_n2-ne-s
|
|
|
3476 n2-nf-sx 80.750 107.290 SOURCE3 1 same_as_n2-ne-sx
|
|
|
3477 n2-nf-sy 82.850 111.210 SOURCE3 1 same_as_n2-ne-sy
|
|
|
3478 nf-nf-o 72.280 110.450 SOURCE3 10 same_as_ne-ne-o
|
|
|
3479 nf-nf-p2 67.420 114.390 SOURCE3 6 same_as_ne-ne-p2
|
|
|
3480 nf-nf-s 85.550 115.950 SOURCE3 6 same_as_ne-ne-s
|
|
|
3481 o -nf-o 76.910 124.090 SOURCE3 2 same_as_o-ne-o
|
|
|
3482 o -nf-pf 61.880 132.320 SOURCE3 11 same_as_o-ne-pe
|
|
|
3483 o -nf-px 68.040 110.620 SOURCE3 1 same_as_o-ne-px
|
|
|
3484 o -nf-py 71.120 110.790 SOURCE3 4 same_as_o-ne-py
|
|
|
3485 o -nf-s 91.120 117.190 SOURCE3 2 same_as_o-ne-s
|
|
|
3486 o -nf-sx 80.740 108.920 SOURCE3 1 same_as_o-ne-sx
|
|
|
3487 o -nf-sy 83.600 111.340 SOURCE3 1 same_as_o-ne-sy
|
|
|
3488 p2-nf-pf 65.270 116.810 SOURCE3 1 same_as_p2-ne-pe
|
|
|
3489 p2-nf-px 62.490 128.350 SOURCE3 1 same_as_p2-ne-px
|
|
|
3490 p2-nf-py 65.650 123.470 SOURCE3 1 same_as_p2-ne-py
|
|
|
3491 p2-nf-sx 80.480 112.120 SOURCE3 1 same_as_p2-ne-sx
|
|
|
3492 p2-nf-sy 81.800 115.730 SOURCE3 1 same_as_p2-ne-sy
|
|
|
3493 pf-nf-s 83.520 115.730 SOURCE3 1 same_as_pe-ne-s
|
|
|
3494 px-nf-s 78.540 131.840 SOURCE3 1 same_as_px-ne-s
|
|
|
3495 py-nf-s 86.300 116.180 SOURCE3 4 same_as_py-ne-s
|
|
|
3496 s -nf-s 109.960 120.870 SOURCE3 1 same_as_s-ne-s
|
|
|
3497 s -nf-sx 101.960 112.960 SOURCE3 1 same_as_s-ne-sx
|
|
|
3498 s -nf-sy 102.420 119.630 SOURCE3 1 same_as_s-ne-sy
|
|
|
3499 br-nh-br 67.090 106.270 SOURCE3 1
|
|
|
3500 br-nh-ca 62.040 111.880 SOURCE3 1 0.0000
|
|
|
3501 br-nh-hn 42.110 101.560 SOURCE3 1 0.0000
|
|
|
3502 c1-nh-c1 68.330 116.980 SOURCE3 1 0.0000
|
|
|
3503 c1-nh-c2 66.360 122.710 SOURCE4 5 1.0077
|
|
|
3504 c1-nh-ca 66.220 122.360 SOURCE3 3 1.2016
|
|
|
3505 c1-nh-hn 49.550 117.300 SOURCE4 8 0.7120
|
|
|
3506 c2-nh-c2 65.540 124.500 SOURCE4 43 1.7515
|
|
|
3507 c2-nh-c3 63.170 123.710 SOURCE3 8 3.5348
|
|
|
3508 c2-nh-ca 64.590 127.340 SOURCE4 97 2.4321
|
|
|
3509 c2-nh-cc 64.990 125.770 SOURCE4 6 1.4868
|
|
|
3510 c2-nh-cd 64.840 126.330 SOURCE4 5 0.9167
|
|
|
3511 c2-nh-cx 63.080 124.440 SOURCE4 10 1.6817
|
|
|
3512 c2-nh-hn 49.620 114.890 SOURCE4 1000 1.4571
|
|
|
3513 c2-nh-n2 68.360 120.000 SOURCE4 33 1.1823
|
|
|
3514 c2-nh-n3 67.570 116.980 SOURCE4 14 1.4183
|
|
|
3515 c2-nh-no 66.090 125.630 SOURCE4 7 0.7554
|
|
|
3516 c2-nh-oh 69.450 112.510 SOURCE4 12 1.1687
|
|
|
3517 c2-nh-os 69.270 112.930 SOURCE4 6 0.3945
|
|
|
3518 c2-nh-sy 78.160 121.130 SOURCE4 10 0.5133
|
|
|
3519 c3-nh-c3 63.530 114.440 SOURCE4 523 2.1428
|
|
|
3520 c3-nh-ca 64.560 117.770 SOURCE3 8 1.7521
|
|
|
3521 c3-nh-cc 63.650 121.180 SOURCE3 1 0.0000
|
|
|
3522 c3-nh-cd 64.170 119.220 SOURCE4 162 2.4515
|
|
|
3523 c3-nh-cf 63.620 119.920 SOURCE4 20 1.8571
|
|
|
3524 c3-nh-cz 63.010 125.510 SOURCE4 12 0.5177
|
|
|
3525 c3-nh-hn 46.460 114.950 SOURCE3 19 2.4787
|
|
|
3526 c3-nh-n2 67.890 112.350 SOURCE3 9 4.0058
|
|
|
3527 c3-nh-n 67.100 111.710 SOURCE4 6 2.4251
|
|
|
3528 c3-nh-na 66.920 112.430 SOURCE4 8 1.4219
|
|
|
3529 c3-nh-p2 60.930 123.350 SOURCE3 1 0.0000
|
|
|
3530 c3-nh-sy 78.350 116.120 SOURCE4 13 1.2830
|
|
|
3531 ca-nh-ca 64.340 127.460 SOURCE3 2 0.0002
|
|
|
3532 ca-nh-cc 63.730 129.910 SOURCE4 29 1.3269
|
|
|
3533 ca-nh-cd 63.880 129.310 SOURCE4 9 1.5610
|
|
|
3534 ca-nh-cl 62.010 113.150 SOURCE3 1 0.0000
|
|
|
3535 ca-nh-cx 63.110 123.630 SOURCE4 36 0.5899
|
|
|
3536 ca-nh-f 67.900 106.090 SOURCE3 3 1.0660
|
|
|
3537 ca-nh-hn 49.080 116.130 SOURCE4 1780 1.2853
|
|
|
3538 ca-nh-i 55.550 117.830 SOURCE3 1 0.0000
|
|
|
3539 ca-nh-n1 69.370 117.130 HF/6-31G* 1
|
|
|
3540 ca-nh-n2 67.820 121.110 SOURCE4 19 0.9700
|
|
|
3541 ca-nh-n3 68.180 114.210 SOURCE3 6 2.2412
|
|
|
3542 ca-nh-n4 68.560 108.940 SOURCE3 5 0.6562
|
|
|
3543 ca-nh-n 68.070 116.150 SOURCE4 12 0.8135
|
|
|
3544 ca-nh-na 68.580 114.540 SOURCE3 8 0.7807
|
|
|
3545 ca-nh-nh 68.490 114.870 SOURCE3 6 2.1432
|
|
|
3546 ca-nh-no 69.190 113.920 SOURCE3 4 2.9561
|
|
|
3547 ca-nh-o 69.640 121.920 SOURCE3 2 3.9630
|
|
|
3548 ca-nh-oh 69.150 112.800 SOURCE3 1 0.0000
|
|
|
3549 ca-nh-os 69.930 110.170 SOURCE3 3 0.6448
|
|
|
3550 ca-nh-p2 61.620 125.270 SOURCE3 8 5.1798
|
|
|
3551 ca-nh-p3 60.110 125.700 SOURCE3 3 5.7796
|
|
|
3552 ca-nh-p4 61.180 124.010 SOURCE3 3 2.5810
|
|
|
3553 ca-nh-p5 61.760 125.610 SOURCE3 3 0.5287
|
|
|
3554 ca-nh-s4 78.630 115.620 SOURCE3 3 0.3434
|
|
|
3555 ca-nh-s6 77.920 123.530 SOURCE4 33 2.0385
|
|
|
3556 ca-nh-s 75.150 122.540 SOURCE3 3 2.7001
|
|
|
3557 ca-nh-sh 78.190 121.410 SOURCE3 1 0.0000
|
|
|
3558 ca-nh-ss 78.160 121.500 SOURCE3 3 2.6255
|
|
|
3559 ca-nh-sy 76.750 125.260 SOURCE4 41 1.7517
|
|
|
3560 cc-nh-cx 63.320 122.820 SOURCE4 42 1.1841
|
|
|
3561 cc-nh-hn 48.860 117.160 SOURCE3 11 2.6137
|
|
|
3562 cc-nh-n2 68.230 119.660 SOURCE4 5 1.3903
|
|
|
3563 cc-nh-sy 77.480 122.910 SOURCE4 23 1.2029
|
|
|
3564 cd-nh-cx 62.500 126.090 SOURCE4 16 2.3269
|
|
|
3565 cd-nh-hn 48.860 117.160 SOURCE3 11 2.6137
|
|
|
3566 ce-nh-hn 48.340 115.620 SOURCE4 187 1.0421
|
|
|
3567 ce-nh-o 66.820 129.430 SOURCE3 1 0.0000
|
|
|
3568 ce-nh-sy 80.450 112.970 SOURCE4 7 1.0636
|
|
|
3569 cf-nh-hn 48.620 115.620 SOURCE4 16 1.3549
|
|
|
3570 cf-nh-o 67.070 129.430 SOURCE3 1 same_as_ce-nh-o
|
|
|
3571 cl-nh-cl 62.930 106.600 SOURCE3 1
|
|
|
3572 cl-nh-hn 43.080 104.140 SOURCE3 1 0.0000
|
|
|
3573 cx-nh-cx 86.530 62.020 SOURCE4 45 0.6189
|
|
|
3574 cx-nh-hn 45.790 118.890 SOURCE4 8 0.1391
|
|
|
3575 cz-nh-hn 48.790 121.240 SOURCE4 40 0.5682
|
|
|
3576 f -nh-f 66.930 101.700 SOURCE3 1 0.0000
|
|
|
3577 f -nh-hn 49.800 101.230 SOURCE3 1 0.0000
|
|
|
3578 hn-nh-hn 40.050 114.850 SOURCE4 1108 2.0811
|
|
|
3579 hn-nh-i 36.550 107.570 SOURCE3 1 0.0000
|
|
|
3580 hn-nh-n1 52.310 110.570 HF/6-31G* 1
|
|
|
3581 hn-nh-n2 50.080 118.220 SOURCE4 75 2.3319
|
|
|
3582 hn-nh-n3 50.050 109.120 SOURCE3 5 2.3680
|
|
|
3583 hn-nh-n4 49.690 104.400 SOURCE3 3 0.5056
|
|
|
3584 hn-nh-n 50.890 107.960 SOURCE4 16 1.2025
|
|
|
3585 hn-nh-na 50.950 107.910 SOURCE3 26 1.5528
|
|
|
3586 hn-nh-nh 50.320 110.640 SOURCE4 8 1.3390
|
|
|
3587 hn-nh-no 50.990 109.930 SOURCE4 7 0.2027
|
|
|
3588 hn-nh-o 52.990 116.450 SOURCE3 2 0.6063
|
|
|
3589 hn-nh-oh 51.130 106.550 SOURCE4 8 0.4590
|
|
|
3590 hn-nh-os 51.510 104.760 SOURCE3 3 0.4883
|
|
|
3591 hn-nh-p2 42.970 118.180 SOURCE3 21 3.6927
|
|
|
3592 hn-nh-p3 41.930 116.190 SOURCE3 3 3.0539
|
|
|
3593 hn-nh-p4 43.250 112.600 SOURCE3 3 0.8237
|
|
|
3594 hn-nh-p5 43.730 115.260 SOURCE3 3 0.9168
|
|
|
3595 hn-nh-s4 54.500 107.480 SOURCE3 3 1.3960
|
|
|
3596 hn-nh-s 51.650 114.370 SOURCE3 1 0.0000
|
|
|
3597 hn-nh-s6 55.730 109.980 SOURCE4 29 0.7478
|
|
|
3598 hn-nh-sh 54.760 112.250 SOURCE3 1 0.0000
|
|
|
3599 hn-nh-ss 54.360 113.890 SOURCE3 3 1.4030
|
|
|
3600 hn-nh-sy 54.780 111.230 SOURCE4 62 1.1413
|
|
|
3601 i -nh-i 59.800 115.820 SOURCE3 1
|
|
|
3602 n1-nh-n1 75.130 106.710 HF/6-31G* 1
|
|
|
3603 n2-nh-n2 70.760 117.500 SOURCE3 2 1.1907
|
|
|
3604 n2-nh-n3 69.630 115.540 SOURCE3 1 0.0000
|
|
|
3605 n2-nh-o 70.400 126.060 SOURCE3 1 0.0000
|
|
|
3606 n3-nh-n3 69.520 110.980 SOURCE3 1 0.0000
|
|
|
3607 n4-nh-n4 68.150 108.360 SOURCE3 1 0.0000
|
|
|
3608 na-nh-na 70.140 112.010 SOURCE3 1 0.0000
|
|
|
3609 hn-n -hn 39.730 117.850 SOURCE3 15 2.3694
|
|
|
3610 nh-nh-nh 70.070 112.230 SOURCE3 1 0.0000
|
|
|
3611 hn-n -i 36.080 117.240 SOURCE3 2 0.4435
|
|
|
3612 hn-n -n2 49.620 118.330 SOURCE3 5 2.2377
|
|
|
3613 hn-n -n3 48.690 117.220 SOURCE4 37 1.3737
|
|
|
3614 hn-n -n4 48.900 112.680 SOURCE3 3 1.9746
|
|
|
3615 hn-n -n 50.140 113.120 SOURCE3 7 3.2954
|
|
|
3616 hn-n -na 50.400 113.550 SOURCE3 8 1.9324
|
|
|
3617 hn-n -nc 50.760 115.240 SOURCE4 10 0.4966
|
|
|
3618 hn-n -nh 49.740 113.130 SOURCE4 12 1.2125
|
|
|
3619 hn-n -no 48.710 110.110 SOURCE3 1 0.0000
|
|
|
3620 hn-n -o 53.830 116.320 SOURCE3 2 0.0175
|
|
|
3621 n -nh-o 72.070 115.630 SOURCE3 1
|
|
|
3622 hn-n -oh 50.330 110.710 SOURCE4 46 1.1278
|
|
|
3623 no-nh-no 72.070 108.550 SOURCE3 1 0.0000
|
|
|
3624 hn-n -os 50.520 109.820 SOURCE4 12 0.6996
|
|
|
3625 hn-n -p2 41.490 118.050 SOURCE3 7 3.0564
|
|
|
3626 hn-n -p3 40.240 119.630 SOURCE3 2 0.0000
|
|
|
3627 hn-n -p4 41.880 115.710 SOURCE3 1 0.0000
|
|
|
3628 hn-n -p5 43.060 113.200 SOURCE4 6 1.0341
|
|
|
3629 hn-n -s4 52.120 112.460 SOURCE3 1 0.0000
|
|
|
3630 hn-n -s 52.060 114.920 SOURCE3 2 0.0260
|
|
|
3631 hn-n -s6 54.500 112.180 SOURCE4 6 0.6101
|
|
|
3632 hn-n -sh 53.400 114.910 SOURCE3 1 0.0000
|
|
|
3633 hn-n -ss 53.620 115.600 SOURCE3 3 0.6414
|
|
|
3634 hn-n -sy 54.450 112.340 SOURCE4 38 0.6039
|
|
|
3635 oh-nh-oh 72.150 106.270 SOURCE3 1
|
|
|
3636 o -nh-o 72.240 128.060 SOURCE3 1
|
|
|
3637 os-nh-os 72.410 105.270 SOURCE3 1
|
|
|
3638 p2-nh-p2 61.230 127.330 SOURCE3 2 2.7857
|
|
|
3639 p3-nh-p3 59.950 125.080 SOURCE3 1
|
|
|
3640 p5-nh-p5 65.370 112.760 SOURCE3 1
|
|
|
3641 s4-nh-s4 100.210 112.390 SOURCE3 1
|
|
|
3642 s6-nh-s6 99.870 120.270 SOURCE3 1
|
|
|
3643 sh-nh-sh 99.730 119.000 SOURCE3 1
|
|
|
3644 s -nh-s 95.590 118.730 SOURCE3 1 0.0000
|
|
|
3645 ss-nh-ss 99.620 119.250 SOURCE3 1
|
|
|
3646 i -n -i 60.660 118.200 SOURCE3 1 0.0000
|
|
|
3647 n2-n -n2 70.160 116.890 SOURCE3 1 0.0000
|
|
|
3648 n3-n -n3 68.020 117.940 SOURCE3 1 0.0000
|
|
|
3649 n4-n -n4 68.420 112.690 SOURCE3 1 0.0000
|
|
|
3650 na-n -na 69.610 117.380 SOURCE3 1 0.0000
|
|
|
3651 nc-n -nc 71.080 116.410 SOURCE3 1 0.0000
|
|
|
3652 nc-n -p2 63.760 117.210 SOURCE3 1
|
|
|
3653 nc-n -pc 63.550 117.210 SOURCE3 1 0.0000
|
|
|
3654 nd-n -nd 70.860 116.410 SOURCE3 1 same_as_nc-n-nc
|
|
|
3655 nd-n -p2 63.720 117.210 SOURCE3 1 same_as_nc-n-p2
|
|
|
3656 nd-n -pd 63.510 117.210 SOURCE3 1 same_as_nc-n-pc
|
|
|
3657 nh-n -nh 69.100 115.180 SOURCE3 1 0.0000
|
|
|
3658 n -n -n 69.890 114.620 SOURCE3 1 0.0000
|
|
|
3659 no-n -no 68.520 108.660 SOURCE3 1 0.0000
|
|
|
3660 br-no-o 58.480 113.190 SOURCE3 2 0.0000
|
|
|
3661 c1-no-o 71.340 116.630 SOURCE3 6 0.0000
|
|
|
3662 c2-no-o 69.870 116.870 SOURCE3 8 0.4200
|
|
|
3663 c3-no-o 66.960 116.560 SOURCE3 6 0.3959
|
|
|
3664 ca-no-o 68.740 118.100 SOURCE3 10 1.1524
|
|
|
3665 cc-no-o 70.340 117.520 SOURCE4 198 0.6255
|
|
|
3666 cl-no-o 61.610 115.080 SOURCE3 2 0.0000
|
|
|
3667 c -no-o 67.100 115.260 SOURCE3 1
|
|
|
3668 hn-no-o 55.310 115.490 SOURCE3 2 0.0000
|
|
|
3669 oh-n -oh 72.050 107.260 SOURCE3 1 0.0000
|
|
|
3670 i -no-o 54.600 116.310 SOURCE3 2 0.0000
|
|
|
3671 n1-no-o 73.780 115.000 HF/6-31G* 1
|
|
|
3672 n2-no-o 65.790 115.100 SOURCE2 2 2.4000
|
|
|
3673 n3-no-o 72.010 115.560 SOURCE3 6 0.6427
|
|
|
3674 n4-no-o 72.870 109.000 SOURCE3 2 0.0000
|
|
|
3675 na-no-o 72.240 115.490 SOURCE3 18 0.5640
|
|
|
3676 nh-no-o 74.080 115.710 SOURCE3 8 0.4811
|
|
|
3677 n -no-o 71.670 115.410 SOURCE3 8 0.3748
|
|
|
3678 no-no-o 59.920 112.380 SOURCE3 4 0.0000
|
|
|
3679 o -n -o 73.390 128.610 SOURCE3 3 1.0626
|
|
|
3680 o -no-o 77.150 125.130 SOURCE4 461 0.7605
|
|
|
3681 o -no-oh 74.090 114.700 SOURCE3 2 0.0000
|
|
|
3682 o -no-os 73.710 114.010 SOURCE3 8 0.9778
|
|
|
3683 o -no-p2 64.840 117.380 SOURCE3 20 0.8083
|
|
|
3684 o -no-p3 61.420 116.780 SOURCE3 6 0.4929
|
|
|
3685 o -no-p4 60.600 116.640 SOURCE3 6 0.0089
|
|
|
3686 o -no-p5 61.770 116.690 SOURCE3 8 0.4507
|
|
|
3687 o -no-s4 72.320 114.490 SOURCE3 6 0.5674
|
|
|
3688 o -no-s6 73.140 114.390 SOURCE3 6 0.8311
|
|
|
3689 o -no-s 81.060 119.810 SOURCE3 4 0.0042
|
|
|
3690 o -no-sh 79.650 116.100 SOURCE3 2 0.0000
|
|
|
3691 o -no-ss 78.810 115.580 SOURCE3 6 0.5860
|
|
|
3692 os-n -os 72.280 106.530 SOURCE3 1 0.0000
|
|
|
3693 p2-n -p2 61.200 119.620 SOURCE3 1
|
|
|
3694 p3-n -p3 62.850 108.730 SOURCE3 3 0.2591
|
|
|
3695 p4-n -p4 64.210 108.550 SOURCE3 1
|
|
|
3696 p5-n -p5 67.920 99.990 SOURCE3 1
|
|
|
3697 pc-n -pc 60.950 119.620 SOURCE3 1 0.0000
|
|
|
3698 pd-n -pd 60.950 119.620 SOURCE3 1 same_as_pc-n-pc
|
|
|
3699 s4-n -s4 97.760 113.750 SOURCE3 1 0.0000
|
|
|
3700 s6-n -s6 99.030 119.680 SOURCE3 1 0.0000
|
|
|
3701 sh-n -sh 98.560 119.030 SOURCE3 1 0.0000
|
|
|
3702 s -n -s 93.680 126.000 SOURCE3 1
|
|
|
3703 ss-n -ss 99.420 118.490 SOURCE3 1 0.0000
|
|
|
3704 br-oh-ho 42.150 101.600 SOURCE3 1 0.0000
|
|
|
3705 c1-oh-ho 50.200 108.760 SOURCE3 1 0.0000
|
|
|
3706 c2-oh-ho 49.910 108.980 SOURCE3 6 2.2379
|
|
|
3707 c3-oh-ho 47.090 108.160 SOURCE3 42 1.3034
|
|
|
3708 ca-oh-ho 48.850 109.470 SOURCE3 7 1.0405
|
|
|
3709 cc-oh-ho 50.060 106.970 SOURCE4 63 1.4230
|
|
|
3710 cd-oh-ho 49.840 107.160 SOURCE4 54 1.4035
|
|
|
3711 ce-oh-ho 49.700 106.840 SOURCE4 23 1.5653
|
|
|
3712 cf-oh-ho 50.070 107.190 SOURCE4 11 0.9954
|
|
|
3713 c -oh-ho 51.190 107.370 SOURCE3 34 1.6830
|
|
|
3714 cl-oh-ho 43.560 102.400 SOURCE2 1 0.0000
|
|
|
3715 cx-oh-ho 49.640 106.170 SOURCE3 3 0.0644
|
|
|
3716 cy-oh-ho 47.620 107.320 SOURCE4 5 0.4955
|
|
|
3717 f -oh-ho 48.470 96.800 SOURCE2 1 0.0000
|
|
|
3718 ho-oh-ho 41.930 104.800 SOURCE2 1 0.0000
|
|
|
3719 ho-oh-i 35.670 107.980 SOURCE3 2 0.0000
|
|
|
3720 ho-oh-n1 52.550 107.810 HF/6-31G* 1
|
|
|
3721 ho-oh-n2 50.570 102.740 SOURCE3 9 2.1286
|
|
|
3722 ho-oh-n3 50.610 102.330 SOURCE3 5 1.2591
|
|
|
3723 ho-oh-n4 49.440 106.630 SOURCE3 3 0.2770
|
|
|
3724 ho-oh-n 50.460 101.030 SOURCE3 6 1.4086
|
|
|
3725 ho-oh-na 50.240 103.710 SOURCE3 9 1.2590
|
|
|
3726 ho-oh-nh 49.970 102.420 SOURCE4 15 0.6819
|
|
|
3727 ho-oh-no 50.310 102.170 SOURCE3 1 0.0000
|
|
|
3728 ho-oh-o 47.260 100.870 SOURCE3 1
|
|
|
3729 ho-oh-oh 49.340 98.720 SOURCE3 2 0.0000
|
|
|
3730 ho-oh-os 49.580 99.690 SOURCE4 18 0.3384
|
|
|
3731 ho-oh-p2 44.140 109.450 SOURCE3 8 3.3491
|
|
|
3732 ho-oh-p3 42.540 110.640 SOURCE3 3 0.5191
|
|
|
3733 ho-oh-p4 43.670 110.190 SOURCE3 4 0.2372
|
|
|
3734 ho-oh-p5 44.150 110.140 SOURCE3 92 3.8033
|
|
|
3735 ho-oh-py 44.390 110.730 SOURCE3 79 1.7835
|
|
|
3736 ho-oh-s4 54.130 106.760 SOURCE4 9 0.4035
|
|
|
3737 ho-oh-s 51.720 100.150 SOURCE3 2 0.0000
|
|
|
3738 ho-oh-s6 57.540 109.200 SOURCE3 13 0.1856
|
|
|
3739 ho-oh-sh 54.390 106.240 SOURCE3 2 0.0661
|
|
|
3740 ho-oh-ss 54.540 107.060 SOURCE3 4 0.9967
|
|
|
3741 ho-oh-sy 55.940 106.410 SOURCE4 33 0.3729
|
|
|
3742 br-os-br 65.080 110.630 SOURCE3 1 0.0000
|
|
|
3743 c1-os-c1 66.990 115.020 SOURCE3 1 0.0000
|
|
|
3744 c1-os-c3 64.470 113.390 SOURCE3 1 0.0000
|
|
|
3745 c2-os-c2 65.950 113.140 SOURCE3 6 2.1932
|
|
|
3746 c2-os-c3 64.210 112.090 SOURCE3 7 4.1809
|
|
|
3747 c2-os-ca 65.430 113.590 SOURCE3 1 0.0000
|
|
|
3748 c2-os-n2 64.910 118.130 SOURCE3 1 0.0000
|
|
|
3749 c2-os-na 68.210 103.850 SOURCE3 4 0.6297
|
|
|
3750 c2-os-os 68.350 102.770 SOURCE3 1 0.0000
|
|
|
3751 c2-os-p5 61.090 126.370 SOURCE4 7 1.7939
|
|
|
3752 c2-os-ss 79.830 108.130 SOURCE3 1 0.0000
|
|
|
3753 c3-os-c3 62.390 112.450 SOURCE4 1293 1.6468
|
|
|
3754 c3-os-ca 62.270 117.970 SOURCE4 2495 1.4576
|
|
|
3755 c3-os-cc 62.430 117.580 SOURCE4 118 1.0660
|
|
|
3756 c3-os-cd 62.560 117.110 SOURCE4 130 1.0230
|
|
|
3757 c3-os-ce 62.850 115.700 SOURCE4 31 2.2296
|
|
|
3758 c3-os-cf 62.540 117.850 SOURCE4 6 1.2514
|
|
|
3759 c3-os-cl 60.430 110.500 SOURCE2 1 0.0000
|
|
|
3760 c3-os-cy 61.670 115.650 SOURCE4 5 0.2390
|
|
|
3761 c3-os-i 54.880 113.700 SOURCE3 1 0.0000
|
|
|
3762 c3-os-n1 66.310 113.500 HF/6-31G* 1
|
|
|
3763 c3-os-n2 65.920 108.120 SOURCE3 7 0.3048
|
|
|
3764 c3-os-n3 64.520 110.280 SOURCE4 14 1.9026
|
|
|
3765 c3-os-n4 64.880 110.500 SOURCE3 3 0.5426
|
|
|
3766 c3-os-n 65.400 109.520 SOURCE4 14 0.6827
|
|
|
3767 c3-os-na 64.540 109.910 SOURCE3 9 1.8268
|
|
|
3768 c3-os-nc 64.800 112.730 SOURCE3 2 1.0358
|
|
|
3769 c3-os-nd 64.800 112.730 SOURCE3 2 same_as_c3-os-nc
|
|
|
3770 c3-os-nh 65.220 109.690 SOURCE4 8 0.1662
|
|
|
3771 c3-os-no 63.890 113.800 SOURCE4 42 0.2726
|
|
|
3772 c3-os-o 65.620 103.000 SOURCE3 1 0.0000
|
|
|
3773 c3-os-oh 65.240 107.970 SOURCE4 11 0.4333
|
|
|
3774 c3-os-os 65.890 105.010 SOURCE3 7 0.6328
|
|
|
3775 c3-os-p2 63.400 115.470 SOURCE3 8 2.6374
|
|
|
3776 c3-os-p3 60.450 115.970 SOURCE3 3 0.3597
|
|
|
3777 c3-os-p4 61.300 117.480 SOURCE3 4 0.3850
|
|
|
3778 c3-os-p5 62.000 118.000 SOURCE3 31 1.2882
|
|
|
3779 c3-os-py 61.690 117.800 SOURCE3 16 0.9654
|
|
|
3780 c3-os-s4 77.610 111.500 SOURCE3 6 1.4240
|
|
|
3781 c3-os-s6 80.000 115.790 SOURCE4 60 1.2588
|
|
|
3782 c3-os-s 75.020 109.550 SOURCE3 1 0.0000
|
|
|
3783 c3-os-sh 78.050 112.820 SOURCE3 1 0.0000
|
|
|
3784 c3-os-ss 76.870 113.190 SOURCE3 3 0.2455
|
|
|
3785 ca-os-ca 63.310 119.950 SOURCE4 107 1.6535
|
|
|
3786 ca-os-cc 67.320 106.320 SOURCE4 56 2.1614
|
|
|
3787 ca-os-cd 66.250 109.770 SOURCE3 6 5.0326
|
|
|
3788 ca-os-n3 65.390 112.190 SOURCE3 1 0.0000
|
|
|
3789 ca-os-na 66.470 108.240 SOURCE3 1 0.0000
|
|
|
3790 ca-os-nc 66.090 113.680 SOURCE3 2
|
|
|
3791 ca-os-nd 66.090 113.680 SOURCE3 2
|
|
|
3792 ca-os-p5 61.600 123.420 SOURCE4 54 1.1358
|
|
|
3793 ca-os-s6 80.940 116.970 SOURCE4 15 0.9514
|
|
|
3794 c -os-c2 64.910 118.020 SOURCE4 7 0.3666
|
|
|
3795 c -os-c3 63.630 115.140 SOURCE3 17 1.8967
|
|
|
3796 c -os-c 64.540 120.640 SOURCE4 7 1.5114
|
|
|
3797 c -os-ca 63.750 120.870 SOURCE4 257 1.7209
|
|
|
3798 c -os-cc 64.150 119.620 SOURCE3 5 6.0675
|
|
|
3799 cc-os-cc 67.250 106.760 SOURCE4 192 0.6652
|
|
|
3800 cc-os-cd 63.800 118.620 SOURCE4 14 1.9764
|
|
|
3801 c -os-cd 64.150 119.620 SOURCE3 5 6.0675
|
|
|
3802 cc-os-na 65.510 111.660 SOURCE3 28 4.1343
|
|
|
3803 cc-os-nc 68.120 107.230 SOURCE3 6 2.7507
|
|
|
3804 cc-os-os 66.270 108.470 SOURCE3 2 0.0000
|
|
|
3805 cc-os-ss 75.750 119.590 SOURCE3 1 0.0000
|
|
|
3806 c -os-cy 71.750 91.100 SOURCE3 2 0.0155
|
|
|
3807 cd-os-cd 67.350 106.450 SOURCE4 60 0.9115
|
|
|
3808 cd-os-na 65.510 111.660 SOURCE3 28 4.1343
|
|
|
3809 cd-os-nd 68.120 107.230 SOURCE3 6 2.7507
|
|
|
3810 cd-os-os 66.270 108.470 SOURCE3 2 same_as_cc-os-os
|
|
|
3811 cd-os-ss 75.750 119.590 SOURCE3 1 same_as_cc-os-ss
|
|
|
3812 cl-os-cl 60.450 110.760 SOURCE3 2 0.0000
|
|
|
3813 c -os-n2 66.950 112.080 SOURCE4 6 0.1154
|
|
|
3814 c -os-n 66.830 112.100 SOURCE4 6 0.6163
|
|
|
3815 c -os-oh 66.500 110.500 SOURCE3 1 0.0000
|
|
|
3816 c -os-os 66.250 110.280 SOURCE4 10 1.3612
|
|
|
3817 c -os-p5 62.330 122.100 SOURCE4 5 0.5870
|
|
|
3818 c -os-sy 78.280 113.490 SOURCE3 1 0.0000
|
|
|
3819 cx-os-cx 85.270 61.820 SOURCE4 107 0.1793
|
|
|
3820 cx-os-n 88.980 59.990 SOURCE3 1 0.0000
|
|
|
3821 cx-os-os 90.380 56.520 SOURCE3 2 0.0000
|
|
|
3822 cy-os-cy 68.810 93.400 SOURCE2 2 1.4000
|
|
|
3823 f -os-f 63.940 103.300 SOURCE2 1 0.0000
|
|
|
3824 f -os-os 63.940 109.500 SOURCE2 1 0.0000
|
|
|
3825 i -os-i 58.060 115.670 SOURCE3 1 0.0000
|
|
|
3826 n1-os-n1 70.280 117.790 HF/6-31G* 1
|
|
|
3827 n2-os-n2 68.760 106.830 SOURCE3 1 0.0000
|
|
|
3828 n2-os-s6 84.320 111.300 SOURCE4 7 0.5651
|
|
|
3829 n3-os-n3 67.760 104.880 SOURCE3 1 0.0000
|
|
|
3830 n4-os-n4 65.660 114.680 SOURCE3 1 0.0000
|
|
|
3831 na-os-na 66.100 109.590 SOURCE3 1 0.0000
|
|
|
3832 na-os-ss 81.940 104.340 SOURCE3 1 0.0000
|
|
|
3833 nc-os-nc 68.170 110.400 SOURCE2 1 0.0000
|
|
|
3834 nc-os-ss 80.210 110.970 SOURCE3 1 0.0000
|
|
|
3835 nd-os-nd 68.170 110.400 SOURCE2 1 same_as_nc-os-nc
|
|
|
3836 nd-os-ss 80.210 110.970 SOURCE3 1 same_as_nc-os-ss
|
|
|
3837 nh-os-nh 67.810 108.290 SOURCE3 1 0.0000
|
|
|
3838 n -os-n 68.080 108.310 SOURCE3 1 0.0000
|
|
|
3839 no-os-no 66.400 111.860 SOURCE3 1 0.0000
|
|
|
3840 n -os-s6 83.370 113.620 SOURCE4 5 0.0928
|
|
|
3841 o -os-o 62.760 114.680 SOURCE3 1 0.0000
|
|
|
3842 p2-os-p2 64.670 120.020 SOURCE3 1 0.0000
|
|
|
3843 p2-os-p5 67.590 107.860 SOURCE3 1 0.0000
|
|
|
3844 p3-os-p3 60.040 121.220 SOURCE3 1 0.0000
|
|
|
3845 p3-os-py 65.620 105.580 SOURCE3 1 0.0000
|
|
|
3846 p5-os-p5 61.920 126.250 SOURCE3 1 0.0000
|
|
|
3847 s4-os-s4 99.450 111.630 SOURCE3 1 0.0000
|
|
|
3848 s6-os-s6 103.740 119.070 SOURCE3 2 0.4318
|
|
|
3849 sh-os-sh 97.950 118.950 SOURCE3 1 0.0000
|
|
|
3850 s -os-s 91.270 118.080 SOURCE3 1 0.0000
|
|
|
3851 ss-os-ss 97.420 115.640 SOURCE3 1 0.0000
|
|
|
3852 br-p2-br 65.020 108.600 SOURCE3 1
|
|
|
3853 br-p2-c2 63.020 102.320 SOURCE3 2 0.0146
|
|
|
3854 br-p2-n2 64.590 103.330 SOURCE3 1 0.0000
|
|
|
3855 br-p2-o 63.020 110.870 SOURCE3 1 0.0000
|
|
|
3856 br-p2-p2 63.350 115.460 SOURCE3 4 7.8622
|
|
|
3857 br-p2-s 82.100 110.520 SOURCE3 1 0.0000
|
|
|
3858 c1-p2-c1 62.650 99.040 SOURCE3 1
|
|
|
3859 c1-p2-c2 63.650 101.290 SOURCE3 1
|
|
|
3860 c1-p2-n2 66.100 101.790 SOURCE3 1
|
|
|
3861 c1-p2-o 66.040 107.620 SOURCE3 1
|
|
|
3862 c1-p2-p2 67.310 99.540 SOURCE3 1
|
|
|
3863 c1-p2-s 82.930 105.900 SOURCE3 1
|
|
|
3864 c2-p2-c2 64.650 104.500 SOURCE3 1
|
|
|
3865 c2-p2-c3 61.690 101.900 SOURCE3 4 0.1132
|
|
|
3866 c2-p2-ca 61.990 101.950 SOURCE3 1
|
|
|
3867 c2-p2-cl 61.200 102.720 SOURCE3 2 0.0000
|
|
|
3868 c2-p2-f 66.480 103.470 SOURCE3 2 0.0136
|
|
|
3869 c2-p2-hp 48.160 97.190 SOURCE3 3 0.0216
|
|
|
3870 c2-p2-i 54.100 101.940 SOURCE3 2 0.0368
|
|
|
3871 c2-p2-n2 69.040 99.880 SOURCE3 1
|
|
|
3872 c2-p2-n3 67.110 101.800 SOURCE3 1
|
|
|
3873 c2-p2-n4 62.450 98.260 SOURCE3 6 0.1522
|
|
|
3874 c2-p2-n 65.340 103.280 SOURCE3 4 3.3113
|
|
|
3875 c2-p2-na 64.790 103.990 SOURCE3 8 1.6834
|
|
|
3876 c2-p2-nh 65.840 105.170 SOURCE3 8 0.8263
|
|
|
3877 c2-p2-no 66.990 97.970 SOURCE3 3 0.4175
|
|
|
3878 c2-p2-o 66.350 115.160 SOURCE3 1
|
|
|
3879 c2-p2-oh 67.930 102.890 SOURCE3 3 0.8191
|
|
|
3880 c2-p2-os 69.280 102.120 SOURCE3 4 0.8783
|
|
|
3881 c2-p2-p2 69.100 99.560 SOURCE3 1
|
|
|
3882 c2-p2-p3 60.750 99.270 SOURCE3 4 1.1590
|
|
|
3883 c2-p2-p4 60.850 96.940 SOURCE3 1
|
|
|
3884 c2-p2-p5 60.620 97.610 SOURCE3 1
|
|
|
3885 c2-p2-s4 77.420 95.150 SOURCE3 1
|
|
|
3886 c2-p2-s6 77.560 95.510 SOURCE3 1
|
|
|
3887 c2-p2-s 85.340 105.530 SOURCE3 1
|
|
|
3888 c2-p2-sh 81.290 101.490 SOURCE3 3 0.0057
|
|
|
3889 c2-p2-ss 81.300 101.810 SOURCE3 4 0.5883
|
|
|
3890 c3-p2-c3 59.710 99.300 SOURCE3 1
|
|
|
3891 c3-p2-n2 64.420 100.820 SOURCE3 1 0.0000
|
|
|
3892 c3-p2-o 64.090 106.720 SOURCE3 1 0.0000
|
|
|
3893 c3-p2-os 65.020 101.340 SOURCE3 1 0.0000
|
|
|
3894 c3-p2-p2 65.390 100.480 SOURCE3 1 0.0000
|
|
|
3895 c3-p2-s 80.980 105.680 SOURCE3 1 0.0000
|
|
|
3896 ca-p2-ca 60.070 99.700 SOURCE3 1
|
|
|
3897 ca-p2-n2 64.770 100.820 SOURCE3 1
|
|
|
3898 ca-p2-n 66.610 89.970 SOURCE3 1
|
|
|
3899 ca-p2-na 66.630 89.210 SOURCE3 1
|
|
|
3900 ca-p2-o 64.430 106.880 SOURCE3 1
|
|
|
3901 ca-p2-s 80.490 107.930 SOURCE3 1
|
|
|
3902 c -p2-c2 62.160 97.300 SOURCE3 1
|
|
|
3903 c -p2-c 61.190 90.100 SOURCE3 1
|
|
|
3904 ce-p2-o 64.940 107.440 SOURCE3 1
|
|
|
3905 ce-p2-s 82.030 105.540 SOURCE3 1
|
|
|
3906 cf-p2-o 64.940 107.440 SOURCE3 1 same_as_ce-p2-o
|
|
|
3907 cf-p2-s 82.030 105.540 SOURCE3 1 same_as_ce-p2-s
|
|
|
3908 cl-p2-cl 59.120 108.700 SOURCE3 1
|
|
|
3909 cl-p2-n2 63.020 103.380 SOURCE3 1 0.0000
|
|
|
3910 cl-p2-o 61.870 110.570 SOURCE3 1 0.0000
|
|
|
3911 cl-p2-p2 64.880 103.110 SOURCE3 1 0.0000
|
|
|
3912 cl-p2-s 79.650 110.110 SOURCE3 1 0.0000
|
|
|
3913 f -p2-f 67.450 107.100 SOURCE3 1
|
|
|
3914 f -p2-n2 69.660 103.570 SOURCE3 1 0.0000
|
|
|
3915 f -p2-o 70.010 110.610 SOURCE3 1 0.0000
|
|
|
3916 f -p2-p2 68.870 103.480 SOURCE3 1 0.0000
|
|
|
3917 f -p2-s 83.240 114.710 SOURCE3 2 5.2794
|
|
|
3918 hp-p2-hp 36.510 98.760 SOURCE3 1
|
|
|
3919 hp-p2-n1 49.670 95.180 SOURCE3 2 1.5708
|
|
|
3920 hp-p2-n2 51.270 95.540 SOURCE3 19 4.7352
|
|
|
3921 hp-p2-ne 51.040 100.100 SOURCE3 14 6.1290
|
|
|
3922 hp-p2-nf 51.040 100.100 SOURCE3 14 same_as_hp-p2-ne
|
|
|
3923 hp-p2-o 51.210 105.580 SOURCE3 1 0.0000
|
|
|
3924 hp-p2-p2 48.180 101.880 SOURCE3 27 12.9535
|
|
|
3925 hp-p2-p4 41.290 94.510 SOURCE3 1 0.0000
|
|
|
3926 hp-p2-p5 42.510 89.070 SOURCE3 1 0.0000
|
|
|
3927 hp-p2-pe 47.430 97.250 SOURCE3 16 8.8916
|
|
|
3928 hp-p2-pf 47.430 97.250 SOURCE3 16 same_as_hp-p2-pe
|
|
|
3929 hp-p2-s4 53.260 89.990 SOURCE3 1 0.0000
|
|
|
3930 hp-p2-s 61.200 102.520 SOURCE3 1 0.0000
|
|
|
3931 hp-p2-s6 54.080 88.130 SOURCE3 1 0.0000
|
|
|
3932 i -p2-i 57.140 104.160 SOURCE3 1
|
|
|
3933 i -p2-n2 55.340 101.770 SOURCE3 1 0.0000
|
|
|
3934 i -p2-o 53.280 109.510 SOURCE3 1 0.0000
|
|
|
3935 i -p2-p2 58.360 102.630 SOURCE3 1 0.0000
|
|
|
3936 i -p2-s 71.170 110.600 SOURCE3 1 0.0000
|
|
|
3937 n1-p2-n1 74.350 86.220 HF/6-31G* 1
|
|
|
3938 n2-p2-n2 72.910 98.000 SOURCE3 1
|
|
|
3939 n2-p2-n3 70.540 100.420 SOURCE3 1
|
|
|
3940 n2-p2-n4 66.370 93.420 SOURCE3 1 0.0000
|
|
|
3941 n2-p2-na 68.130 102.030 SOURCE3 1 0.0000
|
|
|
3942 n2-p2-nh 69.830 101.870 SOURCE3 2 0.8491
|
|
|
3943 n2-p2-no 69.740 98.120 SOURCE3 1 0.0000
|
|
|
3944 n2-p2-o 69.560 115.340 SOURCE3 1
|
|
|
3945 n2-p2-oh 68.760 109.720 SOURCE3 1 0.0000
|
|
|
3946 n2-p2-os 72.480 102.290 SOURCE3 1 0.0000
|
|
|
3947 n2-p2-p3 62.580 99.510 SOURCE3 1 0.0000
|
|
|
3948 n2-p2-p4 61.230 101.730 SOURCE3 1
|
|
|
3949 n2-p2-p5 63.780 93.680 SOURCE3 1
|
|
|
3950 n2-p2-s4 78.670 97.830 SOURCE3 1
|
|
|
3951 n2-p2-s6 78.860 98.140 SOURCE3 1
|
|
|
3952 n2-p2-s 85.870 112.940 SOURCE3 1
|
|
|
3953 n2-p2-sh 84.460 100.820 SOURCE3 1 0.0000
|
|
|
3954 n2-p2-ss 84.230 101.760 SOURCE3 1 0.0000
|
|
|
3955 n3-p2-n3 67.280 106.300 SOURCE3 1
|
|
|
3956 n3-p2-o 70.570 106.830 SOURCE3 1
|
|
|
3957 n3-p2-p2 70.440 100.580 SOURCE3 1
|
|
|
3958 n3-p2-s 87.340 105.750 SOURCE3 1
|
|
|
3959 n4-p2-n4 63.300 88.800 SOURCE3 1
|
|
|
3960 n4-p2-o 65.000 101.360 SOURCE3 1 0.0000
|
|
|
3961 n4-p2-p2 66.570 96.530 SOURCE3 1 0.0000
|
|
|
3962 n4-p2-s 81.040 104.980 SOURCE3 1 0.0000
|
|
|
3963 na-p2-na 64.300 106.100 SOURCE3 1
|
|
|
3964 na-p2-o 68.270 107.460 SOURCE3 1 0.0000
|
|
|
3965 na-p2-s 84.570 108.150 SOURCE3 1 0.0000
|
|
|
3966 ne-p2-o 73.070 107.710 SOURCE3 1
|
|
|
3967 ne-p2-s 89.700 105.500 SOURCE3 1
|
|
|
3968 nf-p2-o 73.070 107.710 SOURCE3 1 same_as_ne-p2-o
|
|
|
3969 nf-p2-s 89.700 105.500 SOURCE3 1 same_as_ne-p2-s
|
|
|
3970 nh-p2-nh 67.650 104.000 SOURCE3 1
|
|
|
3971 nh-p2-o 69.920 108.110 SOURCE3 2 0.6773
|
|
|
3972 nh-p2-p2 67.910 107.730 SOURCE3 3 3.1678
|
|
|
3973 nh-p2-s 85.580 109.620 SOURCE3 2 1.7725
|
|
|
3974 n -p2-n2 69.610 98.850 SOURCE3 1 0.0000
|
|
|
3975 n -p2-o 69.470 105.080 SOURCE3 1 0.0000
|
|
|
3976 no-p2-no 67.260 98.200 SOURCE3 1
|
|
|
3977 no-p2-o 69.400 104.870 SOURCE3 1 0.0000
|
|
|
3978 no-p2-p2 66.610 108.570 SOURCE3 3 8.2121
|
|
|
3979 no-p2-s 84.470 109.060 SOURCE3 2 5.4074
|
|
|
3980 n -p2-p2 68.780 102.120 SOURCE3 1 0.0000
|
|
|
3981 n -p2-s 83.340 112.340 SOURCE3 1 0.0000
|
|
|
3982 oh-p2-oh 71.860 100.100 SOURCE3 1
|
|
|
3983 oh-p2-p2 69.090 107.820 SOURCE3 2 2.6708
|
|
|
3984 oh-p2-s 87.090 109.750 SOURCE3 1 0.0000
|
|
|
3985 o -p2-o 70.950 119.960 SOURCE3 1
|
|
|
3986 o -p2-oh 70.850 110.460 SOURCE3 1 0.0000
|
|
|
3987 o -p2-os 72.860 108.810 SOURCE3 1 0.0000
|
|
|
3988 o -p2-p2 68.910 114.230 SOURCE3 1
|
|
|
3989 o -p2-p3 61.190 106.690 SOURCE3 1 0.0000
|
|
|
3990 o -p2-p4 61.150 104.370 SOURCE3 1
|
|
|
3991 o -p2-p5 61.090 104.490 SOURCE3 1
|
|
|
3992 o -p2-pe 59.000 145.960 SOURCE3 1
|
|
|
3993 o -p2-pf 59.000 145.960 SOURCE3 1 same_as_o-p2-pe
|
|
|
3994 o -p2-s4 76.220 106.590 SOURCE3 1
|
|
|
3995 o -p2-s6 77.110 105.040 SOURCE3 1
|
|
|
3996 o -p2-s 86.500 117.420 SOURCE3 1
|
|
|
3997 o -p2-sh 82.540 109.600 SOURCE3 1 0.0000
|
|
|
3998 os-p2-os 75.140 98.300 SOURCE3 1
|
|
|
3999 os-p2-p2 72.150 101.460 SOURCE3 1 0.0000
|
|
|
4000 o -p2-ss 82.710 109.600 SOURCE3 1 0.0000
|
|
|
4001 os-p2-s 88.770 108.470 SOURCE3 3 1.7065
|
|
|
4002 p2-p2-n2 72.700 97.400 SOURCE3 1
|
|
|
4003 p2-p2-p3 63.950 101.730 SOURCE3 1 0.0000
|
|
|
4004 p2-p2-p4 63.280 101.980 SOURCE3 1
|
|
|
4005 p2-p2-p5 64.100 99.330 SOURCE3 1
|
|
|
4006 p2-p2-s4 82.350 95.730 SOURCE3 1
|
|
|
4007 p2-p2-s6 82.540 95.950 SOURCE3 1
|
|
|
4008 p2-p2-s 87.130 111.280 SOURCE3 1
|
|
|
4009 p2-p2-sh 81.160 113.940 SOURCE3 3 8.5009
|
|
|
4010 p3-p2-p3 59.740 101.000 SOURCE3 1
|
|
|
4011 p3-p2-s 76.850 113.280 SOURCE3 2 6.7035
|
|
|
4012 p4-p2-s 79.510 103.890 SOURCE3 1
|
|
|
4013 p5-p2-p5 62.680 89.400 SOURCE3 1
|
|
|
4014 p5-p2-s 80.520 101.210 SOURCE3 1
|
|
|
4015 pe-p2-s 87.030 106.350 SOURCE3 1
|
|
|
4016 pf-p2-s 87.030 106.350 SOURCE3 1 same_as_pe-p2-s
|
|
|
4017 s4-p2-s4 102.320 85.300 SOURCE3 1
|
|
|
4018 s6-p2-s6 95.800 98.200 SOURCE3 1
|
|
|
4019 sh-p2-sh 105.800 98.500 SOURCE3 1
|
|
|
4020 s -p2-s 113.120 106.600 SOURCE3 1
|
|
|
4021 s -p2-s4 99.570 105.290 SOURCE3 1
|
|
|
4022 s -p2-s6 99.150 106.930 SOURCE3 1
|
|
|
4023 s -p2-sh 104.500 110.730 SOURCE3 2 0.0232
|
|
|
4024 s -p2-ss 103.090 114.140 SOURCE3 4 5.9223
|
|
|
4025 ss-p2-ss 106.390 97.900 SOURCE3 1
|
|
|
4026 br-p3-br 65.960 103.540 SOURCE3 1 0.0000
|
|
|
4027 br-p3-hp 43.060 96.360 SOURCE3 4 0.6701
|
|
|
4028 c1-p3-c1 61.500 100.500 SOURCE3 1 0.0000
|
|
|
4029 c1-p3-f 65.100 96.900 SOURCE2 1 0.0000
|
|
|
4030 c1-p3-hp 44.980 97.670 SOURCE3 2 0.0000
|
|
|
4031 c2-p3-c2 59.650 101.770 SOURCE3 3 0.0000
|
|
|
4032 c2-p3-hp 44.060 97.850 SOURCE3 4 0.0000
|
|
|
4033 c3-p3-c3 59.950 99.660 SOURCE3 40 0.9854
|
|
|
4034 c3-p3-ca 59.600 101.940 SOURCE3 2 0.0000
|
|
|
4035 c3-p3-cl 61.420 99.890 SOURCE3 1 0.0000
|
|
|
4036 c3-p3-f 63.510 97.800 SOURCE2 1 0.0000
|
|
|
4037 c3-p3-hp 43.910 97.660 SOURCE3 9 0.4096
|
|
|
4038 c3-p3-n2 63.720 96.550 SOURCE3 2 0.0000
|
|
|
4039 c3-p3-n3 62.780 101.180 SOURCE3 10 2.2338
|
|
|
4040 c3-p3-n4 61.660 96.940 SOURCE3 6 0.4815
|
|
|
4041 c3-p3-n 61.970 101.770 SOURCE3 12 2.4449
|
|
|
4042 c3-p3-na 62.590 100.170 SOURCE3 4 0.0554
|
|
|
4043 c3-p3-nh 61.770 104.500 SOURCE3 2 0.0000
|
|
|
4044 c3-p3-no 62.270 96.980 SOURCE3 2 0.0000
|
|
|
4045 c3-p3-o 62.860 111.670 SOURCE3 28 5.3387
|
|
|
4046 c3-p3-oh 64.890 98.210 SOURCE3 2 0.0000
|
|
|
4047 c3-p3-os 64.330 99.530 SOURCE3 3 1.7678
|
|
|
4048 c3-p3-p3 57.790 100.310 SOURCE3 18 2.1836
|
|
|
4049 c3-p3-p5 57.640 100.900 SOURCE3 10 2.7070
|
|
|
4050 c3-p3-s4 76.740 98.880 SOURCE3 8 6.2235
|
|
|
4051 c3-p3-s6 76.100 101.180 SOURCE3 12 6.4536
|
|
|
4052 c3-p3-sh 75.720 98.710 SOURCE3 2 0.0000
|
|
|
4053 c3-p3-ss 75.730 99.370 SOURCE3 2 0.0000
|
|
|
4054 ca-p3-ca 60.550 99.860 SOURCE3 1 0.0000
|
|
|
4055 ca-p3-hp 44.340 97.500 SOURCE3 2 0.0000
|
|
|
4056 c -p3-c3 60.100 97.060 SOURCE3 3 1.1490
|
|
|
4057 c -p3-c 58.350 100.900 SOURCE3 1 0.0000
|
|
|
4058 c -p3-hp 43.390 96.550 SOURCE3 6 0.5223
|
|
|
4059 cl-p3-cl 62.670 102.820 SOURCE3 1 0.0000
|
|
|
4060 cl-p3-f 63.640 99.200 SOURCE2 1 0.0000
|
|
|
4061 cl-p3-hp 44.110 96.300 SOURCE3 3 0.6203
|
|
|
4062 c -p3-os 70.240 81.320 SOURCE3 1 0.0000
|
|
|
4063 cx-p3-hp 44.010 95.200 SOURCE2 1 0.0000
|
|
|
4064 f -p3-f 68.840 97.400 SOURCE2 8 1.6636
|
|
|
4065 f -p3-hp 48.850 96.410 SOURCE3 2 0.0000
|
|
|
4066 f -p3-n3 66.890 100.600 SOURCE2 1 0.0000
|
|
|
4067 f -p3-os 67.790 102.200 SOURCE2 1 0.0000
|
|
|
4068 f -p3-p3 59.520 97.200 SOURCE2 1 0.0000
|
|
|
4069 hp-p3-hp 35.200 95.520 SOURCE3 44 2.4200
|
|
|
4070 hp-p3-i 37.430 96.190 SOURCE3 4 0.6454
|
|
|
4071 hp-p3-n1 49.970 92.980 HF/6-31G* 1
|
|
|
4072 hp-p3-n2 46.470 98.280 SOURCE3 10 1.8860
|
|
|
4073 hp-p3-n3 48.110 94.460 SOURCE3 2 0.0000
|
|
|
4074 hp-p3-n4 45.300 93.210 SOURCE3 2 0.0000
|
|
|
4075 hp-p3-n 47.100 95.150 SOURCE3 2 0.0000
|
|
|
4076 hp-p3-na 46.750 97.270 SOURCE3 12 0.9318
|
|
|
4077 hp-p3-nh 48.200 94.100 SOURCE3 2 0.0000
|
|
|
4078 hp-p3-no 46.080 93.060 SOURCE3 2 0.0000
|
|
|
4079 hp-p3-o 51.150 101.020 SOURCE3 2 0.0000
|
|
|
4080 hp-p3-oh 49.120 95.950 SOURCE3 2 0.0000
|
|
|
4081 hp-p3-os 48.580 97.350 SOURCE3 6 2.8326
|
|
|
4082 hp-p3-p2 40.920 99.110 SOURCE3 16 4.3022
|
|
|
4083 hp-p3-p3 40.500 95.520 SOURCE3 4 0.0844
|
|
|
4084 hp-p3-p4 40.370 95.950 SOURCE3 6 0.0489
|
|
|
4085 hp-p3-p5 40.510 95.540 SOURCE3 2 0.0000
|
|
|
4086 hp-p3-s4 54.390 95.490 SOURCE3 2 0.0000
|
|
|
4087 hp-p3-s6 55.380 92.950 SOURCE3 2 0.0000
|
|
|
4088 hp-p3-sh 53.620 94.210 SOURCE3 2 0.0000
|
|
|
4089 hp-p3-ss 53.780 94.610 SOURCE3 2 0.0000
|
|
|
4090 i -p3-i 58.550 105.250 SOURCE3 1 0.0000
|
|
|
4091 n1-p3-n1 73.380 90.440 HF/6-31G* 1
|
|
|
4092 n2-p3-n2 64.560 103.460 SOURCE3 1 0.0000
|
|
|
4093 n3-p3-n3 62.770 113.800 SOURCE3 1 0.0000
|
|
|
4094 n3-p3-o 68.780 107.100 SOURCE3 4 0.0000
|
|
|
4095 n3-p3-oh 68.930 98.360 SOURCE3 1
|
|
|
4096 n4-p3-n4 61.460 100.530 SOURCE3 1 0.0000
|
|
|
4097 na-p3-na 63.790 106.220 SOURCE3 1
|
|
|
4098 nh-p3-nh 64.100 109.110 SOURCE3 1 0.0000
|
|
|
4099 n -p3-n 64.000 104.580 SOURCE3 1
|
|
|
4100 n -p3-o 68.400 104.990 SOURCE3 4 0.0000
|
|
|
4101 no-p3-no 63.350 98.330 SOURCE3 1 0.0000
|
|
|
4102 oh-p3-oh 68.360 104.480 SOURCE3 1 0.0000
|
|
|
4103 o -p3-o 69.980 122.180 SOURCE3 2 7.8556
|
|
|
4104 o -p3-p3 56.940 116.740 SOURCE3 14 0.7525
|
|
|
4105 o -p3-p5 59.320 107.620 SOURCE3 4 0.0000
|
|
|
4106 o -p3-s4 78.140 110.700 SOURCE3 4 0.7259
|
|
|
4107 o -p3-s6 79.950 106.660 SOURCE3 6 3.4017
|
|
|
4108 os-p3-os 67.300 106.650 SOURCE3 1 0.0000
|
|
|
4109 p2-p3-p2 58.990 103.580 SOURCE3 1 0.0000
|
|
|
4110 p3-p3-p3 56.870 105.310 SOURCE3 4 3.5864
|
|
|
4111 p4-p3-p4 58.570 99.090 SOURCE3 1
|
|
|
4112 p5-p3-p5 58.650 99.100 SOURCE3 1 0.0000
|
|
|
4113 s4-p3-s4 100.040 98.260 SOURCE3 1 0.0000
|
|
|
4114 s6-p3-s6 100.770 97.780 SOURCE3 1 0.0000
|
|
|
4115 sh-p3-sh 93.590 107.580 SOURCE3 1 0.0000
|
|
|
4116 s -p3-s 87.250 131.320 SOURCE3 1
|
|
|
4117 ss-p3-ss 93.360 109.240 SOURCE3 1 0.0000
|
|
|
4118 br-p4-br 65.640 110.410 SOURCE3 1
|
|
|
4119 br-p4-o 60.420 124.800 SOURCE3 1
|
|
|
4120 c2-p4-c2 59.340 104.210 SOURCE3 1
|
|
|
4121 c2-p4-hp 44.230 99.500 SOURCE3 2 0.0000
|
|
|
4122 c2-p4-o 63.010 113.590 SOURCE3 1
|
|
|
4123 c3-p4-c3 59.460 102.550 SOURCE3 4 0.0192
|
|
|
4124 c3-p4-n2 62.470 103.170 SOURCE3 1
|
|
|
4125 c3-p4-n3 63.130 102.370 SOURCE3 1 0.0000
|
|
|
4126 c3-p4-n4 60.000 99.570 SOURCE3 1 0.0000
|
|
|
4127 c3-p4-n 62.290 103.260 SOURCE3 1 0.0000
|
|
|
4128 c3-p4-na 60.600 117.670 SOURCE3 5 19.0404
|
|
|
4129 c3-p4-nh 62.860 102.790 SOURCE3 1 0.0000
|
|
|
4130 c3-p4-no 61.120 99.800 SOURCE3 3 0.2151
|
|
|
4131 c3-p4-o 61.960 116.440 SOURCE3 25 2.6494
|
|
|
4132 c3-p4-oh 65.550 98.560 SOURCE3 2 0.4558
|
|
|
4133 c3-p4-os 65.800 98.010 SOURCE3 2 0.0931
|
|
|
4134 c3-p4-p2 56.110 109.270 SOURCE3 1
|
|
|
4135 c3-p4-p3 56.940 103.530 SOURCE3 1 0.0000
|
|
|
4136 c3-p4-p4 60.790 102.120 SOURCE3 1
|
|
|
4137 c3-p4-p5 56.380 104.150 SOURCE3 1
|
|
|
4138 c3-p4-sh 75.720 100.170 SOURCE3 2 0.0815
|
|
|
4139 c3-p4-ss 75.600 101.190 SOURCE3 1
|
|
|
4140 ca-p4-ca 58.870 107.770 SOURCE3 1
|
|
|
4141 ca-p4-o 63.970 111.640 SOURCE3 1
|
|
|
4142 cl-p4-cl 62.460 103.510 SOURCE3 1 0.0000
|
|
|
4143 cl-p4-o 61.910 116.530 SOURCE3 2 0.0000
|
|
|
4144 hp-p4-hp 36.070 99.210 SOURCE3 4 6.4572
|
|
|
4145 hp-p4-n1 48.330 99.910 HF/6-31G* 1
|
|
|
4146 hp-p4-o 50.250 109.350 SOURCE3 6 10.8284
|
|
|
4147 hp-p4-p3 39.650 98.960 SOURCE3 4 0.0000
|
|
|
4148 hp-p4-s 49.200 110.240 SOURCE3 4 4.1081
|
|
|
4149 i -p4-i 61.590 113.220 SOURCE3 2 6.7916
|
|
|
4150 i -p4-o 60.270 110.220 SOURCE3 4 9.7726
|
|
|
4151 n1-p4-n1 68.740 100.610 HF/6-31G* 1
|
|
|
4152 n1-p4-o 67.970 114.590 HF/6-31G* 1
|
|
|
4153 n2-p4-n2 66.360 102.540 SOURCE3 1
|
|
|
4154 n2-p4-o 65.230 120.280 SOURCE3 1
|
|
|
4155 n3-p4-o 67.920 113.270 SOURCE3 1 0.0000
|
|
|
4156 n4-p4-o 63.230 107.610 SOURCE3 1 0.0000
|
|
|
4157 na-p4-o 72.190 110.600 SOURCE3 5 1.3133
|
|
|
4158 nh-p4-nh 69.560 95.300 SOURCE3 1 0.0000
|
|
|
4159 nh-p4-o 66.920 115.860 SOURCE3 3 3.2712
|
|
|
4160 n -p4-o 65.600 117.990 SOURCE3 1 0.0000
|
|
|
4161 no-p4-o 63.000 114.690 SOURCE3 3 0.1070
|
|
|
4162 oh-p4-oh 72.990 95.710 SOURCE3 1 0.0000
|
|
|
4163 o -p4-o 72.010 117.220 SOURCE3 6 2.7792
|
|
|
4164 o -p4-oh 68.540 117.390 SOURCE3 4 1.0083
|
|
|
4165 o -p4-os 68.880 116.670 SOURCE3 4 0.6923
|
|
|
4166 o -p4-p2 56.720 121.350 SOURCE3 1
|
|
|
4167 o -p4-p3 57.580 114.000 SOURCE3 3 0.6663
|
|
|
4168 o -p4-p4 61.640 116.430 SOURCE3 1
|
|
|
4169 o -p4-p5 58.150 109.760 SOURCE3 1
|
|
|
4170 o -p4-s4 72.350 112.190 SOURCE3 1
|
|
|
4171 o -p4-s6 71.250 113.890 SOURCE3 1
|
|
|
4172 o -p4-s 75.540 112.780 SOURCE3 2 0.0000
|
|
|
4173 o -p4-sh 74.810 118.090 SOURCE3 1
|
|
|
4174 os-p4-os 71.510 100.340 SOURCE3 1 0.0000
|
|
|
4175 o -p4-ss 75.800 116.140 SOURCE3 4 1.0636
|
|
|
4176 p2-p4-p2 56.350 110.710 SOURCE3 1
|
|
|
4177 p3-p4-p3 54.380 114.980 SOURCE3 1 0.0000
|
|
|
4178 p4-p4-p4 61.300 107.380 SOURCE3 1
|
|
|
4179 p5-p4-p5 55.630 107.780 SOURCE3 1
|
|
|
4180 s4-p4-s4 93.720 96.240 SOURCE3 1
|
|
|
4181 s6-p4-s6 90.160 102.360 SOURCE3 1
|
|
|
4182 sh-p4-sh 98.440 98.810 SOURCE3 1 0.0000
|
|
|
4183 s -p4-s 93.540 106.300 SOURCE3 2 25.0119
|
|
|
4184 ss-p4-ss 96.270 104.410 SOURCE3 1 0.0000
|
|
|
4185 br-p5-br 67.070 103.380 SOURCE3 1 0.0000
|
|
|
4186 br-p5-o 62.390 114.650 SOURCE3 3 1.0910
|
|
|
4187 br-p5-oh 65.360 102.920 SOURCE3 4 0.5468
|
|
|
4188 c1-p5-c1 62.070 102.890 SOURCE3 1 0.0000
|
|
|
4189 c1-p5-o 64.450 115.770 SOURCE3 2 0.0000
|
|
|
4190 c1-p5-oh 66.220 102.790 SOURCE3 2 0.0000
|
|
|
4191 c2-p5-c2 57.300 106.560 SOURCE3 1
|
|
|
4192 c2-p5-o 63.330 109.240 SOURCE4 7 2.2628
|
|
|
4193 c2-p5-oh 64.000 101.690 SOURCE3 1
|
|
|
4194 c2-p5-os 63.780 103.340 SOURCE3 1
|
|
|
4195 c3-p5-c3 59.060 106.230 SOURCE3 14 2.6389
|
|
|
4196 c3-p5-hp 43.230 103.620 SOURCE4 7 1.1616
|
|
|
4197 c3-p5-n3 63.940 102.760 SOURCE3 1 0.0000
|
|
|
4198 c3-p5-o 63.790 112.500 SOURCE3 23 4.4203
|
|
|
4199 c3-p5-oh 65.260 101.560 SOURCE3 17 2.1803
|
|
|
4200 c3-p5-os 65.840 100.770 SOURCE4 51 2.0928
|
|
|
4201 c3-p5-p4 55.960 106.270 SOURCE3 1
|
|
|
4202 c3-p5-s 75.870 113.400 SOURCE3 4 2.0067
|
|
|
4203 c3-p5-ss 74.660 103.760 SOURCE3 1 0.0000
|
|
|
4204 ca-p5-ca 59.290 107.530 SOURCE3 1
|
|
|
4205 ca-p5-o 63.850 113.980 SOURCE3 1
|
|
|
4206 ca-p5-oh 65.600 101.770 SOURCE3 1
|
|
|
4207 ca-p5-os 65.310 103.750 SOURCE3 1
|
|
|
4208 c -p5-c 57.470 104.160 SOURCE3 1
|
|
|
4209 cl-p5-cl 62.400 103.700 SOURCE2 1 0.0000
|
|
|
4210 cl-p5-o 62.360 115.320 SOURCE3 2 0.0000
|
|
|
4211 cl-p5-oh 65.050 102.440 SOURCE3 2 0.0000
|
|
|
4212 c -p5-o 63.510 107.190 SOURCE4 16 0.5711
|
|
|
4213 c -p5-oh 63.500 102.120 SOURCE3 1
|
|
|
4214 f -p5-f 67.910 99.960 SOURCE2 4 0.9197
|
|
|
4215 f -p5-o 69.070 112.030 SOURCE4 7 0.5178
|
|
|
4216 f -p5-oh 69.260 101.980 SOURCE3 2 0.0000
|
|
|
4217 f -p5-os 69.530 102.700 SOURCE4 5 0.1524
|
|
|
4218 f -p5-s 77.040 117.400 SOURCE2 1 0.0000
|
|
|
4219 hp-p5-hp 34.260 101.090 SOURCE3 4 1.3036
|
|
|
4220 hp-p5-n1 49.690 101.320 HF/6-31G* 1
|
|
|
4221 hp-p5-o 48.280 116.580 SOURCE3 7 1.3282
|
|
|
4222 hp-p5-oh 48.850 101.450 SOURCE3 5 0.9084
|
|
|
4223 hp-p5-s 52.540 119.200 SOURCE2 1 0.0000
|
|
|
4224 i -p5-i 57.350 107.170 SOURCE3 1 0.0000
|
|
|
4225 i -p5-o 52.720 115.930 SOURCE3 3 0.0415
|
|
|
4226 i -p5-oh 56.650 102.260 SOURCE3 4 1.9577
|
|
|
4227 n1-p5-n1 73.170 101.550 HF/6-31G* 1
|
|
|
4228 n1-p5-o 71.450 113.780 HF/6-31G* 1
|
|
|
4229 n2-p5-n2 70.250 106.340 SOURCE3 1
|
|
|
4230 n2-p5-o 70.800 113.530 SOURCE3 1
|
|
|
4231 n2-p5-oh 71.420 102.400 SOURCE3 1
|
|
|
4232 n3-p5-n3 68.510 103.370 SOURCE4 47 2.1009
|
|
|
4233 n3-p5-nh 68.130 104.020 SOURCE4 5 1.8740
|
|
|
4234 n3-p5-o 68.760 114.640 SOURCE4 76 2.2728
|
|
|
4235 n3-p5-oh 69.420 104.180 SOURCE3 6 0.4373
|
|
|
4236 n3-p5-os 70.640 101.940 SOURCE4 34 2.3553
|
|
|
4237 n3-p5-s 78.990 117.120 SOURCE4 7 0.7109
|
|
|
4238 n4-p5-n4 62.620 102.200 SOURCE3 1 0.0000
|
|
|
4239 n4-p5-o 65.690 109.780 SOURCE3 5 2.7519
|
|
|
4240 n4-p5-oh 67.490 98.480 SOURCE3 6 0.4104
|
|
|
4241 n4-p5-os 69.210 94.550 SOURCE3 2 0.0000
|
|
|
4242 na-p5-na 64.830 108.570 SOURCE3 1 0.0000
|
|
|
4243 na-p5-o 67.730 113.430 SOURCE3 11 0.8968
|
|
|
4244 na-p5-oh 68.960 102.070 SOURCE3 16 1.4144
|
|
|
4245 na-p5-os 69.040 103.060 SOURCE3 4 0.7463
|
|
|
4246 nh-p5-nh 69.500 99.510 SOURCE3 1 0.0000
|
|
|
4247 nh-p5-o 67.300 118.910 SOURCE3 3 1.3237
|
|
|
4248 nh-p5-oh 69.360 103.810 SOURCE3 2 0.0000
|
|
|
4249 nh-p5-os 70.950 100.510 SOURCE3 2 0.0000
|
|
|
4250 n -p5-n3 67.330 104.110 SOURCE4 11 1.4088
|
|
|
4251 n -p5-n 66.800 103.090 SOURCE3 1 0.0000
|
|
|
4252 n -p5-o 69.370 108.730 SOURCE4 5 0.2571
|
|
|
4253 n -p5-oh 68.990 102.440 SOURCE3 4 0.0999
|
|
|
4254 no-p5-no 64.570 95.680 SOURCE3 1 0.0000
|
|
|
4255 no-p5-o 64.720 112.750 SOURCE3 4 3.3684
|
|
|
4256 no-p5-oh 66.430 101.350 SOURCE3 2 0.0000
|
|
|
4257 no-p5-os 66.640 101.700 SOURCE3 4 0.0565
|
|
|
4258 n -p5-os 70.090 100.480 SOURCE3 2 0.0000
|
|
|
4259 oh-p5-oh 71.250 102.450 SOURCE3 39 2.4223
|
|
|
4260 oh-p5-os 71.770 102.370 SOURCE3 8 1.5063
|
|
|
4261 oh-p5-p2 60.920 103.530 SOURCE3 1
|
|
|
4262 oh-p5-p3 60.040 103.830 SOURCE3 13 0.4303
|
|
|
4263 oh-p5-p4 60.070 101.790 SOURCE3 1
|
|
|
4264 oh-p5-p5 64.950 100.450 SOURCE3 1
|
|
|
4265 oh-p5-s4 81.520 103.240 SOURCE3 1
|
|
|
4266 oh-p5-s6 82.230 101.480 SOURCE3 1
|
|
|
4267 oh-p5-s 85.370 102.880 SOURCE3 3 1.6044
|
|
|
4268 oh-p5-sh 80.940 101.410 SOURCE3 2 0.0000
|
|
|
4269 oh-p5-ss 78.780 104.330 SOURCE3 6 2.0112
|
|
|
4270 o -p5-o 73.530 115.800 SOURCE3 17 5.7902
|
|
|
4271 o -p5-oh 69.980 115.260 SOURCE4 740 1.3004
|
|
|
4272 o -p5-os 70.340 116.090 SOURCE3 35 3.2062
|
|
|
4273 o -p5-p2 58.380 114.600 SOURCE3 1
|
|
|
4274 o -p5-p3 57.310 115.480 SOURCE3 9 2.1084
|
|
|
4275 o -p5-p4 56.910 114.660 SOURCE3 1
|
|
|
4276 o -p5-p5 62.020 113.440 SOURCE3 1
|
|
|
4277 o -p5-s4 80.110 110.230 SOURCE3 1
|
|
|
4278 o -p5-s6 79.570 111.750 SOURCE3 1
|
|
|
4279 o -p5-s 81.840 116.940 SOURCE3 3 2.9506
|
|
|
4280 o -p5-sh 77.150 114.560 SOURCE3 3 1.7645
|
|
|
4281 os-p5-os 72.510 101.770 SOURCE4 243 2.0816
|
|
|
4282 os-p5-p3 60.190 103.670 SOURCE3 2 0.0000
|
|
|
4283 os-p5-p5 63.870 104.480 SOURCE3 1
|
|
|
4284 os-p5-s4 82.050 102.520 SOURCE3 1
|
|
|
4285 os-p5-s6 82.310 101.890 SOURCE3 1
|
|
|
4286 o -p5-ss 76.760 112.460 SOURCE3 6 2.7392
|
|
|
4287 os-p5-s 80.280 117.280 SOURCE4 74 0.7542
|
|
|
4288 os-p5-sh 79.910 104.590 SOURCE3 2 0.0000
|
|
|
4289 os-p5-ss 79.620 102.650 SOURCE4 25 1.8093
|
|
|
4290 p2-p5-p2 57.260 107.140 SOURCE3 1
|
|
|
4291 p3-p5-p3 56.920 105.230 SOURCE3 3 5.1024
|
|
|
4292 p4-p5-p4 57.300 101.620 SOURCE3 1
|
|
|
4293 p5-p5-p5 59.250 112.720 SOURCE3 1
|
|
|
4294 s6-p5-s6 98.920 105.180 SOURCE3 1
|
|
|
4295 sh-p5-sh 97.210 104.560 SOURCE3 1 0.0000
|
|
|
4296 sh-p5-ss 95.280 107.130 SOURCE3 1
|
|
|
4297 s -p5-s 100.790 114.130 SOURCE3 1 0.0000
|
|
|
4298 ss-p5-ss 93.470 109.610 SOURCE3 1 0.0000
|
|
|
4299 cd-pc-n 68.330 90.800 SOURCE3 3 2.3423
|
|
|
4300 cd-pc-na 68.730 90.180 SOURCE3 81 2.7619
|
|
|
4301 cc-pd-n 68.330 90.800 SOURCE3 3 same_as_cd-pc-n
|
|
|
4302 cc-pd-na 68.730 90.180 SOURCE3 81 same_as_cd-pc-na
|
|
|
4303 c2-pe-ca 62.070 101.440 SOURCE3 3 0.7177
|
|
|
4304 c2-pe-ce 61.820 103.010 SOURCE3 4 1.4470
|
|
|
4305 c2-pe-cg 65.280 104.030 SOURCE3 3 3.8740
|
|
|
4306 c2-pe-n2 71.820 94.140 SOURCE3 1
|
|
|
4307 c2-pe-ne 66.880 98.700 SOURCE3 12 5.3383
|
|
|
4308 c2-pe-o 65.620 115.160 SOURCE3 2 0.0149
|
|
|
4309 c2-pe-p2 64.330 107.820 SOURCE3 1
|
|
|
4310 c2-pe-pe 60.830 102.990 SOURCE3 9 8.2860
|
|
|
4311 c2-pe-px 64.550 97.370 SOURCE3 4 0.6655
|
|
|
4312 c2-pe-py 64.310 96.710 SOURCE3 4 1.2755
|
|
|
4313 c2-pe-s 83.060 111.160 SOURCE3 2 0.0000
|
|
|
4314 c2-pe-sx 77.900 95.110 SOURCE3 4 0.2676
|
|
|
4315 c2-pe-sy 76.420 95.560 SOURCE3 2 0.0462
|
|
|
4316 ca-pe-n2 65.480 102.030 SOURCE3 1 0.0000
|
|
|
4317 ca-pe-o 64.570 106.880 SOURCE3 2 0.0018
|
|
|
4318 ca-pe-p2 64.350 100.790 SOURCE3 1 0.0000
|
|
|
4319 ca-pe-pf 61.170 99.700 SOURCE3 2 0.0000
|
|
|
4320 ca-pe-s 81.050 107.930 SOURCE3 1 0.0000
|
|
|
4321 c -pe-c2 61.660 97.300 SOURCE3 3 0.0335
|
|
|
4322 ce-pe-n2 66.250 100.550 SOURCE3 1 0.0000
|
|
|
4323 ce-pe-o 64.690 107.440 SOURCE3 1 0.0000
|
|
|
4324 ce-pe-p2 64.930 99.560 SOURCE3 1 0.0000
|
|
|
4325 ce-pe-s 82.230 105.540 SOURCE3 1 0.0000
|
|
|
4326 cg-pe-n2 70.820 101.790 SOURCE3 1 0.0000
|
|
|
4327 cg-pe-o 69.640 107.620 SOURCE3 1 0.0000
|
|
|
4328 cg-pe-p2 66.260 104.680 SOURCE3 2 5.1435
|
|
|
4329 cg-pe-s 85.560 108.600 SOURCE3 4 2.6981
|
|
|
4330 n2-pe-n2 72.340 108.140 SOURCE3 1
|
|
|
4331 n2-pe-ne 68.550 106.800 SOURCE3 6 4.5981
|
|
|
4332 n2-pe-o 70.860 115.390 SOURCE3 1 0.0000
|
|
|
4333 n2-pe-p2 66.740 111.600 SOURCE3 1
|
|
|
4334 n2-pe-pe 61.500 109.400 SOURCE3 1 0.0000
|
|
|
4335 n2-pe-px 63.500 110.300 SOURCE3 3 6.0548
|
|
|
4336 n2-pe-py 68.340 93.680 SOURCE3 1 0.0000
|
|
|
4337 n2-pe-s 86.860 114.840 SOURCE3 3 3.6512
|
|
|
4338 n2-pe-sx 79.730 97.830 SOURCE3 1 0.0000
|
|
|
4339 n2-pe-sy 78.100 98.140 SOURCE3 1 0.0000
|
|
|
4340 ne-pe-o 68.170 110.240 SOURCE3 3 3.8478
|
|
|
4341 ne-pe-p2 66.630 104.480 SOURCE3 2 7.1207
|
|
|
4342 ne-pe-s 85.380 109.190 SOURCE3 5 3.6708
|
|
|
4343 o -pe-o 70.340 119.960 SOURCE3 1 0.0000
|
|
|
4344 o -pe-p2 66.560 114.230 SOURCE3 1 0.0000
|
|
|
4345 o -pe-pe 53.630 145.960 SOURCE3 1 0.0000
|
|
|
4346 o -pe-px 65.790 104.370 SOURCE3 1 0.0000
|
|
|
4347 o -pe-py 65.210 104.490 SOURCE3 1 0.0000
|
|
|
4348 o -pe-s 86.750 117.420 SOURCE3 2 0.0426
|
|
|
4349 o -pe-sx 76.900 106.590 SOURCE3 1 0.0000
|
|
|
4350 o -pe-sy 75.980 105.040 SOURCE3 1 0.0000
|
|
|
4351 p2-pe-pe 65.430 98.240 SOURCE3 1 0.0000
|
|
|
4352 p2-pe-px 63.970 108.280 SOURCE3 2 6.2959
|
|
|
4353 p2-pe-py 62.850 110.870 SOURCE3 3 8.1645
|
|
|
4354 p2-pe-s 85.370 111.280 SOURCE3 1 0.0000
|
|
|
4355 p2-pe-sx 81.920 95.730 SOURCE3 1 0.0000
|
|
|
4356 p2-pe-sy 80.670 95.950 SOURCE3 1 0.0000
|
|
|
4357 pe-pe-s 80.550 107.910 SOURCE3 2 1.5577
|
|
|
4358 px-pe-s 83.060 107.620 SOURCE3 2 3.7266
|
|
|
4359 py-pe-s 82.090 108.730 SOURCE3 3 5.3201
|
|
|
4360 s -pe-s 88.130 178.440 SOURCE3 1 0.0000
|
|
|
4361 s -pe-sx 99.120 108.320 SOURCE3 2 3.0318
|
|
|
4362 s -pe-sy 98.190 106.930 SOURCE3 1 0.0000
|
|
|
4363 c2-pf-ca 62.070 101.440 SOURCE3 3 same_as_c2-pe-ca
|
|
|
4364 c2-pf-cf 61.820 103.010 SOURCE3 4 same_as_c2-pe-ce
|
|
|
4365 c2-pf-ch 65.280 104.030 SOURCE3 3 same_as_c2-pe-cg
|
|
|
4366 c2-pf-n2 71.820 94.140 SOURCE3 1 same_as_c2-pe-n2
|
|
|
4367 c2-pf-nf 66.880 98.700 SOURCE3 12 same_as_c2-pe-ne
|
|
|
4368 c2-pf-o 65.620 115.160 SOURCE3 2 same_as_c2-pe-o
|
|
|
4369 c2-pf-p2 64.330 107.820 SOURCE3 1 same_as_c2-pe-p2
|
|
|
4370 c2-pf-pf 60.830 102.990 SOURCE3 9 same_as_c2-pe-pe
|
|
|
4371 c2-pf-px 64.550 97.370 SOURCE3 4 same_as_c2-pe-px
|
|
|
4372 c2-pf-py 64.310 96.710 SOURCE3 4 same_as_c2-pe-py
|
|
|
4373 c2-pf-s 83.060 111.160 SOURCE3 2 same_as_c2-pe-s
|
|
|
4374 c2-pf-sx 77.900 95.110 SOURCE3 4 same_as_c2-pe-sx
|
|
|
4375 c2-pf-sy 76.420 95.560 SOURCE3 2 same_as_c2-pe-sy
|
|
|
4376 ca-pf-n2 65.480 102.030 SOURCE3 1 same_as_ca-pe-n2
|
|
|
4377 ca-pf-o 64.570 106.880 SOURCE3 2 same_as_ca-pe-o
|
|
|
4378 ca-pf-p2 64.350 100.790 SOURCE3 1 same_as_ca-pe-p2
|
|
|
4379 ca-pf-pe 61.170 99.700 SOURCE3 2 0.0000
|
|
|
4380 ca-pf-s 81.050 107.930 SOURCE3 1 same_as_ca-pe-s
|
|
|
4381 c -pf-c2 61.660 97.300 SOURCE3 3 same_as_c-pe-c2
|
|
|
4382 cf-pf-n2 66.250 100.550 SOURCE3 1 same_as_ce-pe-n2
|
|
|
4383 cf-pf-o 64.690 107.440 SOURCE3 1 same_as_ce-pe-o
|
|
|
4384 cf-pf-p2 64.930 99.560 SOURCE3 1 same_as_ce-pe-p2
|
|
|
4385 cf-pf-s 82.230 105.540 SOURCE3 1 same_as_ce-pe-s
|
|
|
4386 ch-pf-n2 70.820 101.790 SOURCE3 1 same_as_cg-pe-n2
|
|
|
4387 ch-pf-o 69.640 107.620 SOURCE3 1 same_as_cg-pe-o
|
|
|
4388 ch-pf-p2 66.260 104.680 SOURCE3 2 same_as_cg-pe-p2
|
|
|
4389 ch-pf-s 85.560 108.600 SOURCE3 4 same_as_cg-pe-s
|
|
|
4390 n2-pf-n2 72.340 108.140 SOURCE3 1 same_as_n2-pe-n2
|
|
|
4391 n2-pf-nf 68.550 106.800 SOURCE3 6 same_as_n2-pe-ne
|
|
|
4392 n2-pf-o 70.860 115.390 SOURCE3 1 same_as_n2-pe-o
|
|
|
4393 n2-pf-p2 66.740 111.600 SOURCE3 1 same_as_n2-pe-p2
|
|
|
4394 n2-pf-pf 61.500 109.400 SOURCE3 1 same_as_n2-pe-pe
|
|
|
4395 n2-pf-px 63.500 110.300 SOURCE3 3 same_as_n2-pe-px
|
|
|
4396 n2-pf-py 68.340 93.680 SOURCE3 1 same_as_n2-pe-py
|
|
|
4397 n2-pf-s 86.860 114.840 SOURCE3 3 same_as_n2-pe-s
|
|
|
4398 n2-pf-sx 79.730 97.830 SOURCE3 1 same_as_n2-pe-sx
|
|
|
4399 n2-pf-sy 78.100 98.140 SOURCE3 1 same_as_n2-pe-sy
|
|
|
4400 nf-pf-o 68.170 110.240 SOURCE3 3 same_as_ne-pe-o
|
|
|
4401 nf-pf-p2 66.630 104.480 SOURCE3 2 same_as_ne-pe-p2
|
|
|
4402 nf-pf-s 85.380 109.190 SOURCE3 5 same_as_ne-pe-s
|
|
|
4403 o -pf-o 70.340 119.960 SOURCE3 1 same_as_o-pe-o
|
|
|
4404 o -pf-p2 66.560 114.230 SOURCE3 1 same_as_o-pe-p2
|
|
|
4405 o -pf-pf 53.630 145.960 SOURCE3 1 same_as_o-pe-pe
|
|
|
4406 o -pf-px 65.790 104.370 SOURCE3 1 same_as_o-pe-px
|
|
|
4407 o -pf-py 65.210 104.490 SOURCE3 1 same_as_o-pe-py
|
|
|
4408 o -pf-s 86.750 117.420 SOURCE3 2 same_as_o-pe-s
|
|
|
4409 o -pf-sx 76.900 106.590 SOURCE3 1 same_as_o-pe-sx
|
|
|
4410 o -pf-sy 75.980 105.040 SOURCE3 1 same_as_o-pe-sy
|
|
|
4411 p2-pf-pf 65.430 98.240 SOURCE3 1 same_as_p2-pe-pe
|
|
|
4412 p2-pf-px 63.970 108.280 SOURCE3 2 same_as_p2-pe-px
|
|
|
4413 p2-pf-py 62.850 110.870 SOURCE3 3 same_as_p2-pe-py
|
|
|
4414 p2-pf-s 85.370 111.280 SOURCE3 1 same_as_p2-pe-s
|
|
|
4415 p2-pf-sx 81.920 95.730 SOURCE3 1 same_as_p2-pe-sx
|
|
|
4416 p2-pf-sy 80.670 95.950 SOURCE3 1 same_as_p2-pe-sy
|
|
|
4417 pf-pf-s 80.550 107.910 SOURCE3 2 same_as_pe-pe-s
|
|
|
4418 px-pf-s 83.060 107.620 SOURCE3 2 same_as_px-pe-s
|
|
|
4419 py-pf-s 82.090 108.730 SOURCE3 3 same_as_py-pe-s
|
|
|
4420 s -pf-s 88.130 178.440 SOURCE3 1 same_as_s-pe-s
|
|
|
4421 s -pf-sx 99.120 108.320 SOURCE3 2 same_as_s-pe-sx
|
|
|
4422 s -pf-sy 98.190 106.930 SOURCE3 1 same_as_s-pe-sy
|
|
|
4423 c3-px-ca 59.090 104.790 SOURCE3 1 0.0000
|
|
|
4424 c3-px-ce 59.140 104.860 SOURCE3 4 0.6354
|
|
|
4425 c3-px-cf 59.140 104.860 SOURCE3 4 same_as_c3-px-ce
|
|
|
4426 c3-px-ne 63.210 102.460 SOURCE3 7 1.8685
|
|
|
4427 c3-px-nf 63.210 102.460 SOURCE3 7 same_as_c3-px-ne
|
|
|
4428 c3-px-o 62.960 113.680 SOURCE3 28 4.8990
|
|
|
4429 c3-px-pe 60.390 105.730 SOURCE3 10 4.4059
|
|
|
4430 c3-px-pf 60.390 105.730 SOURCE3 10 same_as_c3-px-pe
|
|
|
4431 c3-px-py 57.460 103.110 SOURCE3 3 0.8680
|
|
|
4432 c3-px-sx 72.950 99.550 SOURCE3 1 0.0000
|
|
|
4433 c3-px-sy 71.410 103.410 SOURCE3 1 0.0000
|
|
|
4434 ca-px-ca 59.260 104.150 SOURCE3 2 3.6168
|
|
|
4435 ca-px-o 64.720 107.500 SOURCE3 5 5.7355
|
|
|
4436 c -px-c3 58.650 101.720 SOURCE3 1 0.0000
|
|
|
4437 ce-px-ce 59.370 104.210 SOURCE3 1 0.0000
|
|
|
4438 ce-px-o 63.000 113.790 SOURCE3 6 0.3877
|
|
|
4439 cf-px-cf 59.370 104.210 SOURCE3 1 same_as_ce-px-ce
|
|
|
4440 cf-px-o 63.000 113.790 SOURCE3 6 same_as_ce-px-o
|
|
|
4441 c -px-o 60.710 114.470 SOURCE3 1 0.0000
|
|
|
4442 ne-px-ne 66.990 103.220 SOURCE3 2 0.6807
|
|
|
4443 ne-px-o 67.560 114.130 SOURCE3 11 8.9737
|
|
|
4444 nf-px-nf 66.990 103.220 SOURCE3 2 same_as_ne-px-ne
|
|
|
4445 nf-px-o 67.560 114.130 SOURCE3 11 same_as_ne-px-o
|
|
|
4446 o -px-pe 62.400 116.500 SOURCE3 12 8.2925
|
|
|
4447 o -px-pf 62.400 116.500 SOURCE3 12 same_as_o-px-pe
|
|
|
4448 o -px-py 57.960 114.200 SOURCE3 5 1.7165
|
|
|
4449 o -px-sx 72.440 112.810 SOURCE3 3 0.8799
|
|
|
4450 o -px-sy 71.990 113.540 SOURCE3 3 0.5010
|
|
|
4451 pe-px-pe 61.250 110.710 SOURCE3 1 0.0000
|
|
|
4452 pf-px-pf 61.250 110.710 SOURCE3 1 same_as_pe-px-pe
|
|
|
4453 py-px-py 56.600 107.780 SOURCE3 1 0.0000
|
|
|
4454 sx-px-sx 94.100 96.240 SOURCE3 1 0.0000
|
|
|
4455 sy-px-sy 90.960 102.360 SOURCE3 1 0.0000
|
|
|
4456 c3-py-n4 59.670 103.830 SOURCE3 4 0.0000
|
|
|
4457 c3-py-na 61.950 106.890 SOURCE3 2 0.0000
|
|
|
4458 c3-py-o 62.250 117.870 SOURCE3 13 2.3554
|
|
|
4459 c3-py-oh 65.880 100.160 SOURCE3 2 0.0000
|
|
|
4460 c3-py-os 64.170 105.390 SOURCE3 1 0.0000
|
|
|
4461 c3-py-px 56.690 106.270 SOURCE3 2 0.0000
|
|
|
4462 c3-py-py 54.980 113.970 SOURCE3 10 1.6346
|
|
|
4463 c3-py-sx 70.270 106.360 SOURCE3 4 0.0000
|
|
|
4464 ca-py-ca 59.130 107.550 SOURCE3 1 0.0000
|
|
|
4465 ca-py-o 63.640 113.980 SOURCE3 3 0.5309
|
|
|
4466 ca-py-oh 65.370 102.680 SOURCE4 5 1.2945
|
|
|
4467 ca-py-os 64.980 103.750 SOURCE3 2 0.0000
|
|
|
4468 c -py-c3 57.070 110.360 SOURCE3 1 0.0000
|
|
|
4469 c -py-c 57.910 104.200 SOURCE3 1 0.0000
|
|
|
4470 ce-py-ce 59.600 106.540 SOURCE3 1 0.0000
|
|
|
4471 ce-py-o 64.310 112.160 SOURCE3 5 3.2594
|
|
|
4472 ce-py-oh 64.850 104.770 SOURCE3 6 2.1852
|
|
|
4473 ce-py-os 65.240 103.340 SOURCE3 2 0.0000
|
|
|
4474 cf-py-cf 59.600 106.540 SOURCE3 1 same_as_ce-py-ce
|
|
|
4475 cf-py-o 64.310 112.160 SOURCE3 5 same_as_ce-py-o
|
|
|
4476 cf-py-oh 64.850 104.770 SOURCE3 6 same_as_ce-py-oh
|
|
|
4477 cf-py-os 65.240 103.340 SOURCE3 2 same_as_ce-py-os
|
|
|
4478 c -py-o 61.560 115.250 SOURCE3 6 2.6519
|
|
|
4479 c -py-oh 63.980 102.140 SOURCE3 6 1.0654
|
|
|
4480 c -py-os 66.040 95.740 SOURCE3 3 9.0999
|
|
|
4481 n3-py-ne 67.010 108.440 SOURCE4 12 0.9498
|
|
|
4482 n4-py-o 62.060 115.580 SOURCE3 4 0.0000
|
|
|
4483 n4-py-py 79.860 55.100 SOURCE3 4 0.0000
|
|
|
4484 na-py-o 65.180 122.400 SOURCE3 2 0.0000
|
|
|
4485 na-py-py 85.440 50.880 SOURCE3 2 0.0000
|
|
|
4486 ne-py-ne 69.540 106.290 SOURCE3 1 0.0000
|
|
|
4487 ne-py-o 70.320 113.210 SOURCE3 15 3.8894
|
|
|
4488 ne-py-oh 70.530 104.700 SOURCE3 26 2.7513
|
|
|
4489 ne-py-os 71.610 101.330 SOURCE3 2 0.0000
|
|
|
4490 nf-py-nf 69.540 106.290 SOURCE3 1 same_as_ne-py-ne
|
|
|
4491 nf-py-o 70.320 113.210 SOURCE3 15 same_as_ne-py-o
|
|
|
4492 nf-py-oh 70.530 104.700 SOURCE3 26 same_as_ne-py-oh
|
|
|
4493 nf-py-os 71.610 101.330 SOURCE3 2 same_as_ne-py-os
|
|
|
4494 oh-py-oh 72.010 101.780 SOURCE3 35 2.2937
|
|
|
4495 oh-py-pe 64.390 104.840 SOURCE3 22 2.0337
|
|
|
4496 oh-py-pf 64.390 104.840 SOURCE3 22 same_as_oh-py-pe
|
|
|
4497 oh-py-px 60.300 104.300 SOURCE3 8 1.2772
|
|
|
4498 oh-py-py 61.760 100.450 SOURCE3 6 0.0000
|
|
|
4499 oh-py-sx 75.730 100.940 SOURCE3 4 0.0000
|
|
|
4500 oh-py-sy 77.890 101.470 SOURCE3 6 0.2490
|
|
|
4501 o -py-oh 69.900 116.140 SOURCE3 79 2.1455
|
|
|
4502 o -py-os 69.600 116.790 SOURCE3 17 1.3534
|
|
|
4503 o -py-pe 62.460 114.560 SOURCE3 12 3.6114
|
|
|
4504 o -py-pf 62.460 114.560 SOURCE3 12 same_as_o-py-pe
|
|
|
4505 o -py-px 58.710 111.370 SOURCE3 5 0.3803
|
|
|
4506 o -py-py 56.790 120.430 SOURCE3 16 6.0629
|
|
|
4507 os-py-os 72.020 101.250 SOURCE3 8 2.0860
|
|
|
4508 os-py-py 60.540 104.480 SOURCE3 4 0.0000
|
|
|
4509 os-py-sx 74.640 103.860 SOURCE3 2 0.0000
|
|
|
4510 os-py-sy 77.620 102.120 SOURCE3 2 0.0000
|
|
|
4511 o -py-sx 70.140 118.560 SOURCE3 7 6.2976
|
|
|
4512 o -py-sy 74.750 111.710 SOURCE3 5 1.1937
|
|
|
4513 pe-py-pe 61.640 107.140 SOURCE3 1 0.0000
|
|
|
4514 pf-py-pf 61.640 107.140 SOURCE3 1 same_as_pe-py-pe
|
|
|
4515 py-py-py 55.680 112.700 SOURCE3 1 0.0000
|
|
|
4516 py-py-sx 93.740 61.540 SOURCE3 4 0.0000
|
|
|
4517 sy-py-sy 92.490 105.170 SOURCE3 1 0.0000
|
|
|
4518 c1-s2-o 41.150 117.250 SOURCE3 1 0.0000
|
|
|
4519 c2-s2-n2 42.960 110.840 SOURCE3 1 0.0000
|
|
|
4520 c2-s2-o 41.410 114.700 SOURCE2 1 0.0000
|
|
|
4521 cl-s2-n1 35.940 117.700 SOURCE2 1 0.0000
|
|
|
4522 f -s2-n1 41.390 116.900 SOURCE2 1 0.0000
|
|
|
4523 n1-s2-o 45.710 108.460 HF/6-31G* 1
|
|
|
4524 n2-s2-o 42.500 121.200 SOURCE2 2 0.8000
|
|
|
4525 o -s2-o 42.540 116.170 SOURCE3 1 0.0000
|
|
|
4526 o -s2-s 50.510 118.300 SOURCE2 1 0.0000
|
|
|
4527 s -s2-s 63.640 115.040 SOURCE3 1 0.0000
|
|
|
4528 br-s4-br 40.430 98.020 SOURCE3 1
|
|
|
4529 br-s4-c3 38.910 92.980 SOURCE3 1 0.0000
|
|
|
4530 br-s4-o 37.040 112.070 SOURCE3 1 0.0000
|
|
|
4531 c1-s4-c1 40.890 93.550 SOURCE3 1 0.0000
|
|
|
4532 c1-s4-o 41.280 110.360 SOURCE3 2 0.0000
|
|
|
4533 c2-s4-c2 38.790 102.290 SOURCE3 1
|
|
|
4534 c2-s4-c3 39.720 94.950 SOURCE3 1
|
|
|
4535 c2-s4-o 41.680 107.090 SOURCE3 1
|
|
|
4536 c3-s4-c3 38.840 96.820 SOURCE3 11 1.5580
|
|
|
4537 c3-s4-ca 39.410 95.000 SOURCE3 1
|
|
|
4538 c3-s4-f 41.500 91.700 SOURCE3 1 0.0000
|
|
|
4539 c3-s4-hs 29.130 90.600 SOURCE3 1 0.0000
|
|
|
4540 c3-s4-i 33.080 90.530 SOURCE3 1 0.0000
|
|
|
4541 c3-s4-n2 43.220 90.590 SOURCE3 1
|
|
|
4542 c3-s4-n3 40.780 94.490 SOURCE3 4 1.5570
|
|
|
4543 c3-s4-n 40.220 96.070 SOURCE3 4 1.0354
|
|
|
4544 c3-s4-n4 38.790 92.470 SOURCE3 1 0.0000
|
|
|
4545 c3-s4-na 40.740 93.070 SOURCE3 10 1.8813
|
|
|
4546 c3-s4-nh 40.360 97.080 SOURCE3 1 0.0000
|
|
|
4547 c3-s4-no 39.130 89.530 SOURCE3 1 0.0000
|
|
|
4548 c3-s4-o 41.060 106.210 SOURCE3 60 2.0426
|
|
|
4549 c3-s4-oh 42.680 90.250 SOURCE4 8 0.3023
|
|
|
4550 c3-s4-os 42.690 90.060 SOURCE3 4 0.4484
|
|
|
4551 c3-s4-p2 37.780 94.370 SOURCE3 1
|
|
|
4552 c3-s4-p3 38.650 96.540 SOURCE3 4 1.3634
|
|
|
4553 c3-s4-p4 36.430 97.400 SOURCE3 1
|
|
|
4554 c3-s4-p5 38.720 99.180 SOURCE3 1
|
|
|
4555 c3-s4-s4 50.930 89.500 SOURCE3 1
|
|
|
4556 c3-s4-s 48.550 98.720 SOURCE3 2 0.0185
|
|
|
4557 c3-s4-s6 48.800 97.480 SOURCE3 1
|
|
|
4558 c3-s4-sh 48.100 94.660 SOURCE3 1 0.0000
|
|
|
4559 c3-s4-ss 47.970 95.310 SOURCE3 3 1.4101
|
|
|
4560 ca-s4-ca 39.580 95.210 SOURCE3 1
|
|
|
4561 ca-s4-o 41.300 106.630 SOURCE3 1
|
|
|
4562 c -s4-c3 38.500 95.070 SOURCE3 1
|
|
|
4563 c -s4-c 39.630 86.830 SOURCE3 1
|
|
|
4564 cl-s4-cl 38.990 97.680 SOURCE3 1 0.0000
|
|
|
4565 cl-s4-o 39.110 108.340 SOURCE3 2 0.0000
|
|
|
4566 c -s4-o 40.030 106.170 SOURCE3 1
|
|
|
4567 cx-s4-cx 54.250 48.800 SOURCE2 1 0.0000
|
|
|
4568 cx-s4-o 40.110 110.000 SOURCE2 1 0.0000
|
|
|
4569 f -s4-f 43.790 92.710 SOURCE2 3 0.1490
|
|
|
4570 f -s4-o 43.870 106.810 SOURCE2 2 0.0100
|
|
|
4571 f -s4-s 47.340 107.500 SOURCE2 1 0.0000
|
|
|
4572 hs-s4-hs 23.650 87.000 SOURCE3 2 0.0202
|
|
|
4573 hs-s4-n1 32.050 90.510 HF/6-31G* 1
|
|
|
4574 hs-s4-o 31.160 110.270 SOURCE3 5 0.1908
|
|
|
4575 i -s4-i 34.070 97.290 SOURCE3 1
|
|
|
4576 i -s4-o 29.610 113.910 SOURCE3 1 0.0000
|
|
|
4577 n1-s4-n1 45.300 94.020 HF/6-31G* 1
|
|
|
4578 n1-s4-o 43.950 110.090 HF/6-31G* 1
|
|
|
4579 n2-s4-n2 47.410 90.170 SOURCE3 1
|
|
|
4580 n2-s4-o 45.130 107.570 SOURCE3 1
|
|
|
4581 n3-s4-n3 43.100 91.190 SOURCE3 1 0.0000
|
|
|
4582 n3-s4-o 42.290 109.070 SOURCE3 6 2.3605
|
|
|
4583 n4-s4-n4 37.790 94.610 SOURCE3 1 0.0000
|
|
|
4584 n4-s4-o 39.520 104.910 SOURCE3 3 0.4370
|
|
|
4585 na-s4-na 39.810 103.100 SOURCE3 1
|
|
|
4586 na-s4-o 41.620 109.750 SOURCE3 10 2.6919
|
|
|
4587 nh-s4-nh 43.150 92.240 SOURCE3 1 0.0000
|
|
|
4588 nh-s4-o 42.790 107.540 SOURCE3 3 0.0401
|
|
|
4589 n -s4-n 42.570 91.300 SOURCE3 1
|
|
|
4590 n -s4-o 42.600 105.700 SOURCE3 4 1.6857
|
|
|
4591 no-s4-no 39.760 83.400 SOURCE3 1 0.0000
|
|
|
4592 no-s4-o 39.370 103.580 SOURCE3 3 1.5109
|
|
|
4593 oh-s4-oh 43.170 100.340 SOURCE3 1
|
|
|
4594 o -s4-o 46.570 110.610 SOURCE3 5 3.6413
|
|
|
4595 o -s4-oh 43.430 110.130 SOURCE4 10 0.5760
|
|
|
4596 o -s4-os 43.590 109.020 SOURCE3 8 1.5005
|
|
|
4597 o -s4-p2 37.660 106.770 SOURCE3 1
|
|
|
4598 o -s4-p3 39.430 106.510 SOURCE3 8 4.0943
|
|
|
4599 o -s4-p4 37.270 103.360 SOURCE3 1
|
|
|
4600 o -s4-p5 42.180 96.950 SOURCE3 1
|
|
|
4601 o -s4-s4 50.530 104.550 SOURCE3 1
|
|
|
4602 o -s4-s 48.850 112.220 SOURCE3 4 2.8682
|
|
|
4603 o -s4-s6 50.940 102.840 SOURCE3 1
|
|
|
4604 o -s4-sh 47.960 107.510 SOURCE3 3 0.7511
|
|
|
4605 os-s4-os 44.590 93.680 SOURCE3 2 2.4166
|
|
|
4606 o -s4-ss 47.560 109.490 SOURCE3 5 1.8509
|
|
|
4607 p2-s4-p2 38.360 92.620 SOURCE3 1
|
|
|
4608 p3-s4-p3 39.590 95.710 SOURCE3 2 1.2239
|
|
|
4609 p5-s4-p5 40.900 93.860 SOURCE3 1
|
|
|
4610 s4-s4-s4 65.560 90.170 SOURCE3 1
|
|
|
4611 s4-s4-s6 65.560 90.170 SOURCE3 1
|
|
|
4612 s6-s4-s6 64.380 93.520 SOURCE3 1
|
|
|
4613 sh-s4-sh 58.920 102.760 SOURCE3 1 0.0000
|
|
|
4614 sh-s4-ss 58.980 102.640 SOURCE3 1
|
|
|
4615 s -s4-s 60.000 108.080 SOURCE3 1 0.0000
|
|
|
4616 ss-s4-ss 61.190 95.470 SOURCE3 1 0.0000
|
|
|
4617 br-s6-br 41.990 101.570 SOURCE3 1 0.0000
|
|
|
4618 br-s6-c3 39.570 98.990 SOURCE3 1 0.0000
|
|
|
4619 br-s6-f 39.450 100.600 SOURCE2 1 0.0000
|
|
|
4620 br-s6-o 39.980 107.580 SOURCE3 6 0.3000
|
|
|
4621 c1-s6-c1 40.100 99.990 SOURCE3 1 0.0000
|
|
|
4622 c1-s6-o 42.610 108.230 SOURCE3 4 0.0000
|
|
|
4623 c2-s6-c2 38.710 102.750 SOURCE3 1
|
|
|
4624 c2-s6-c3 38.310 104.050 SOURCE3 1
|
|
|
4625 c2-s6-o 42.250 106.580 SOURCE3 1
|
|
|
4626 c3-s6-c3 38.390 102.830 SOURCE3 7 1.2531
|
|
|
4627 c3-s6-ca 38.480 103.170 SOURCE3 1
|
|
|
4628 c3-s6-cy 39.140 94.570 SOURCE4 8 0.4183
|
|
|
4629 c3-s6-f 41.130 97.110 SOURCE3 1 0.0000
|
|
|
4630 c3-s6-hs 28.120 100.620 SOURCE3 1 0.0000
|
|
|
4631 c3-s6-i 31.800 97.740 SOURCE3 1 0.0000
|
|
|
4632 c3-s6-n2 39.680 112.950 SOURCE4 11 0.7920
|
|
|
4633 c3-s6-n3 41.120 101.380 SOURCE4 60 0.9507
|
|
|
4634 c3-s6-n 39.940 102.970 SOURCE3 4 0.8785
|
|
|
4635 c3-s6-n4 38.370 99.400 SOURCE3 3 0.4695
|
|
|
4636 c3-s6-na 39.840 102.810 SOURCE3 10 3.1256
|
|
|
4637 c3-s6-nh 39.880 104.310 SOURCE4 34 1.5848
|
|
|
4638 c3-s6-no 37.590 99.570 SOURCE3 1 0.0000
|
|
|
4639 c3-s6-o 41.660 108.320 SOURCE3 112 1.8014
|
|
|
4640 c3-s6-oh 42.370 98.600 SOURCE4 42 0.8366
|
|
|
4641 c3-s6-os 42.970 96.320 SOURCE4 30 0.4539
|
|
|
4642 c3-s6-p2 35.860 106.470 SOURCE3 1
|
|
|
4643 c3-s6-p3 37.690 103.400 SOURCE3 3 0.8516
|
|
|
4644 c3-s6-p4 35.150 104.120 SOURCE3 1
|
|
|
4645 c3-s6-p5 38.150 103.460 SOURCE3 1
|
|
|
4646 c3-s6-s4 48.920 98.100 SOURCE3 1
|
|
|
4647 c3-s6-s 48.070 104.500 SOURCE3 1 0.0000
|
|
|
4648 c3-s6-s6 47.990 101.950 SOURCE3 1
|
|
|
4649 c3-s6-sh 47.570 101.840 SOURCE3 1 0.0000
|
|
|
4650 c3-s6-ss 47.260 102.470 SOURCE3 3 1.7451
|
|
|
4651 ca-s6-ca 38.670 103.080 SOURCE3 1
|
|
|
4652 ca-s6-o 42.780 104.070 SOURCE4 59 0.5636
|
|
|
4653 c -s6-c3 37.620 101.240 SOURCE3 1
|
|
|
4654 c -s6-c 36.960 99.820 SOURCE3 1
|
|
|
4655 cc-s6-o 42.850 103.630 SOURCE4 9 0.5934
|
|
|
4656 cl-s6-cl 38.290 101.250 SOURCE3 1 0.0000
|
|
|
4657 cl-s6-f 38.940 99.000 SOURCE2 1 0.0000
|
|
|
4658 cl-s6-o 39.360 107.660 SOURCE3 4 0.0000
|
|
|
4659 c -s6-o 40.020 107.970 SOURCE3 1
|
|
|
4660 c -s6-os 40.270 102.120 SOURCE3 1
|
|
|
4661 cx-s6-cx 53.940 54.700 SOURCE2 1 0.0000
|
|
|
4662 cy-s6-o 39.940 110.220 SOURCE4 20 1.1009
|
|
|
4663 f -s6-f 44.300 94.700 SOURCE2 3 0.9899
|
|
|
4664 f -s6-o 45.290 106.480 SOURCE3 2 0.0000
|
|
|
4665 hs-s6-hs 22.430 99.020 SOURCE3 2 0.0595
|
|
|
4666 hs-s6-n1 34.230 97.270 HF/6-31G* 1
|
|
|
4667 hs-s6-o 32.480 107.600 SOURCE3 10 0.0343
|
|
|
4668 i -s6-i 33.730 99.250 SOURCE3 1
|
|
|
4669 i -s6-o 29.870 109.740 SOURCE3 2 0.0000
|
|
|
4670 n1-s6-n1 52.370 95.520 HF/6-31G* 1
|
|
|
4671 n1-s6-o 49.300 107.520 HF/6-31G* 1
|
|
|
4672 n2-s6-n2 47.050 98.610 SOURCE3 1
|
|
|
4673 n2-s6-o 45.100 116.410 SOURCE3 3 5.0830
|
|
|
4674 n2-s6-oh 44.890 106.960 SOURCE3 2 0.0000
|
|
|
4675 n2-s6-os 45.860 103.250 SOURCE3 1
|
|
|
4676 n3-s6-n3 44.730 98.570 SOURCE4 7 0.2690
|
|
|
4677 n3-s6-o 45.610 106.800 SOURCE3 14 1.7908
|
|
|
4678 n3-s6-os 45.580 99.260 SOURCE4 8 0.5141
|
|
|
4679 n4-s6-n4 37.520 101.850 SOURCE3 1 0.0000
|
|
|
4680 n4-s6-o 41.190 102.920 SOURCE3 10 1.5434
|
|
|
4681 na-s6-na 42.390 98.040 SOURCE3 1
|
|
|
4682 na-s6-o 44.090 105.670 SOURCE3 20 0.8019
|
|
|
4683 nh-s6-nh 43.940 94.560 SOURCE3 1 0.0000
|
|
|
4684 nh-s6-o 43.940 109.120 SOURCE3 6 0.9556
|
|
|
4685 n -s6-n 41.410 104.160 SOURCE3 1
|
|
|
4686 n -s6-o 44.260 105.910 SOURCE3 8 0.2953
|
|
|
4687 no-s6-no 38.320 91.630 SOURCE3 1 0.0000
|
|
|
4688 no-s6-o 39.210 107.430 SOURCE3 6 1.5494
|
|
|
4689 n -s6-os 44.300 99.230 SOURCE4 5 0.9794
|
|
|
4690 oh-s6-oh 46.090 100.340 SOURCE3 6 0.0076
|
|
|
4691 oh-s6-os 47.130 96.620 SOURCE4 26 0.6688
|
|
|
4692 oh-s6-p2 37.140 109.670 SOURCE3 2 0.0000
|
|
|
4693 o -s6-o 46.660 119.730 SOURCE4 324 2.0530
|
|
|
4694 o -s6-oh 46.380 108.210 SOURCE3 18 0.7437
|
|
|
4695 o -s6-os 46.660 107.840 SOURCE3 12 0.7025
|
|
|
4696 o -s6-p2 37.890 106.610 SOURCE3 1
|
|
|
4697 o -s6-p3 39.630 107.070 SOURCE3 22 1.0550
|
|
|
4698 o -s6-p4 36.540 105.670 SOURCE3 1
|
|
|
4699 o -s6-p5 40.380 106.640 SOURCE3 1
|
|
|
4700 o -s6-s4 49.910 107.850 SOURCE3 1
|
|
|
4701 o -s6-s 50.300 110.290 SOURCE3 6 2.2405
|
|
|
4702 o -s6-s6 50.330 106.070 SOURCE3 1
|
|
|
4703 o -s6-sh 49.520 106.810 SOURCE3 6 0.6292
|
|
|
4704 os-s6-os 46.800 98.700 SOURCE3 1 0.0000
|
|
|
4705 o -s6-ss 49.150 107.430 SOURCE3 10 1.1423
|
|
|
4706 p3-s6-p3 37.080 110.170 SOURCE3 4 5.3678
|
|
|
4707 p5-s6-p5 38.770 104.490 SOURCE3 1
|
|
|
4708 s4-s6-s4 61.650 101.990 SOURCE3 1
|
|
|
4709 s4-s6-s6 65.560 90.170 SOURCE3 1
|
|
|
4710 s6-s6-s6 61.260 103.290 SOURCE3 1
|
|
|
4711 sh-s6-sh 59.550 106.430 SOURCE3 1 0.0000
|
|
|
4712 sh-s6-ss 60.490 102.640 SOURCE3 1
|
|
|
4713 s -s6-s 60.770 109.340 SOURCE3 1 0.0000
|
|
|
4714 ss-s6-ss 60.590 101.820 SOURCE3 1 0.0000
|
|
|
4715 br-sh-hs 27.240 95.640 SOURCE3 1 0.0000
|
|
|
4716 c1-sh-hs 30.170 95.990 calculated_based_on_C#C-SH 0
|
|
|
4717 c2-sh-hs 28.660 97.080 SOURCE4 5 0.3132
|
|
|
4718 c3-sh-hs 28.120 96.600 SOURCE3 12 0.8009
|
|
|
4719 ca-sh-hs 28.980 94.840 SOURCE4 13 0.4130
|
|
|
4720 cc-sh-hs 29.040 95.380 SOURCE4 8 1.1410
|
|
|
4721 c -sh-hs 28.760 96.070 SOURCE3 6 1.1164
|
|
|
4722 f -sh-hs 30.090 96.500 SOURCE3 1 0.0000
|
|
|
4723 hs-sh-hs 23.430 93.720 SOURCE3 3 0.4777
|
|
|
4724 hs-sh-i 23.210 96.440 SOURCE3 1 0.0000
|
|
|
4725 hs-sh-n1 32.340 93.510 HF/6-31G* 1
|
|
|
4726 hs-sh-n2 30.110 95.820 SOURCE3 5 3.1495
|
|
|
4727 hs-sh-n 30.290 95.590 SOURCE3 4 3.9065
|
|
|
4728 hs-sh-n3 30.070 95.980 SOURCE3 3 1.1735
|
|
|
4729 hs-sh-n4 29.500 93.130 SOURCE3 3 0.1675
|
|
|
4730 hs-sh-na 30.110 97.380 SOURCE3 9 1.0223
|
|
|
4731 hs-sh-nh 29.730 101.110 SOURCE3 1 0.0000
|
|
|
4732 hs-sh-no 29.630 92.930 SOURCE3 1 0.0000
|
|
|
4733 hs-sh-o 30.170 109.230 SOURCE3 2 0.0068
|
|
|
4734 hs-sh-oh 30.500 98.640 SOURCE3 2 0.0605
|
|
|
4735 hs-sh-os 30.880 98.150 SOURCE3 3 0.1661
|
|
|
4736 hs-sh-p2 27.940 99.120 SOURCE3 10 5.4110
|
|
|
4737 hs-sh-p3 26.260 95.810 SOURCE3 3 0.4396
|
|
|
4738 hs-sh-p4 26.700 94.220 SOURCE3 4 0.7605
|
|
|
4739 hs-sh-p5 27.090 94.520 SOURCE3 3 0.5589
|
|
|
4740 hs-sh-s 32.420 102.870 SOURCE3 2 0.0000
|
|
|
4741 hs-sh-s4 33.290 92.160 SOURCE3 3 1.6519
|
|
|
4742 hs-sh-s6 33.980 93.830 SOURCE3 3 1.2561
|
|
|
4743 hs-sh-sh 33.890 99.070 SOURCE3 2 0.0000
|
|
|
4744 hs-sh-ss 33.730 99.170 SOURCE3 3 0.2457
|
|
|
4745 br-ss-br 41.920 102.920 SOURCE3 1 0.0000
|
|
|
4746 br-ss-c3 39.460 99.030 SOURCE3 1 0.0000
|
|
|
4747 c1-ss-c1 41.480 98.300 SOURCE2 1 0.0000
|
|
|
4748 c1-ss-c3 39.350 99.900 SOURCE2 1 0.0000
|
|
|
4749 c2-ss-c2 39.870 99.560 SOURCE3 1 0.0000
|
|
|
4750 c2-ss-c3 38.710 100.370 SOURCE4 100 2.3280
|
|
|
4751 c2-ss-cy 40.860 88.610 SOURCE4 27 0.4481
|
|
|
4752 c2-ss-n2 40.330 106.760 SOURCE3 1 0.0000
|
|
|
4753 c2-ss-na 40.680 100.510 SOURCE3 6 6.9702
|
|
|
4754 c2-ss-os 43.660 89.760 SOURCE3 1 0.0000
|
|
|
4755 c2-ss-ss 51.300 92.260 SOURCE3 1 0.0000
|
|
|
4756 c3-ss-c3 37.940 99.920 SOURCE3 14 2.0723
|
|
|
4757 c3-ss-ca 38.040 102.120 SOURCE4 161 1.3084
|
|
|
4758 c3-ss-cc 38.610 100.850 SOURCE4 74 1.3149
|
|
|
4759 c3-ss-cd 38.730 100.210 SOURCE4 13 1.3340
|
|
|
4760 c3-ss-cl 37.940 99.400 SOURCE2 1 0.0000
|
|
|
4761 c3-ss-cy 38.750 94.320 SOURCE4 62 0.3646
|
|
|
4762 c3-ss-f 39.670 97.490 SOURCE3 1 0.0000
|
|
|
4763 c3-ss-i 35.060 100.000 SOURCE3 1 0.0000
|
|
|
4764 c3-ss-n1 41.250 98.440 HF/6-31G* 1
|
|
|
4765 c3-ss-n2 41.260 96.420 SOURCE3 5 1.3604
|
|
|
4766 c3-ss-n3 40.110 98.830 SOURCE3 3 0.2909
|
|
|
4767 c3-ss-n 39.860 100.300 SOURCE3 4 0.6579
|
|
|
4768 c3-ss-n4 39.380 97.790 SOURCE3 3 0.2002
|
|
|
4769 c3-ss-na 39.740 100.140 SOURCE3 12 1.7415
|
|
|
4770 c3-ss-nh 39.890 100.630 SOURCE3 1 0.0000
|
|
|
4771 c3-ss-no 39.050 98.620 SOURCE3 1 0.0000
|
|
|
4772 c3-ss-o 40.460 106.600 SOURCE3 2 1.6714
|
|
|
4773 c3-ss-oh 40.850 98.280 SOURCE3 2 1.4326
|
|
|
4774 c3-ss-os 40.650 98.210 SOURCE3 4 1.7097
|
|
|
4775 c3-ss-p2 39.660 98.410 SOURCE3 8 0.9454
|
|
|
4776 c3-ss-p3 37.720 98.700 SOURCE3 3 0.0356
|
|
|
4777 c3-ss-p4 38.030 98.160 SOURCE3 4 0.1361
|
|
|
4778 c3-ss-p5 37.500 100.220 SOURCE4 23 1.1410
|
|
|
4779 c3-ss-s4 47.600 96.370 SOURCE3 3 0.0202
|
|
|
4780 c3-ss-s 47.470 101.900 SOURCE3 1 0.0000
|
|
|
4781 c3-ss-s6 48.260 96.760 SOURCE3 3 1.5680
|
|
|
4782 c3-ss-sh 47.800 101.930 SOURCE3 1 0.0000
|
|
|
4783 c3-ss-ss 47.780 103.100 SOURCE4 70 1.3377
|
|
|
4784 ca-ss-ca 39.270 98.710 SOURCE4 97 1.2321
|
|
|
4785 ca-ss-cc 41.730 89.010 SOURCE4 88 1.2324
|
|
|
4786 ca-ss-cd 41.420 90.360 SOURCE4 46 0.9833
|
|
|
4787 ca-ss-cl 37.980 101.050 SOURCE3 1 0.0000
|
|
|
4788 ca-ss-n 41.150 97.160 SOURCE3 1
|
|
|
4789 ca-ss-na 40.520 99.320 SOURCE3 1
|
|
|
4790 ca-ss-nc 43.300 94.760 SOURCE3 1 0.0000
|
|
|
4791 ca-ss-nd 43.300 94.760 SOURCE3 1 same_as_ca-ss-nc
|
|
|
4792 ca-ss-ss 47.820 104.900 SOURCE4 19 0.8743
|
|
|
4793 c -ss-c2 41.060 92.430 SOURCE3 1 0.0000
|
|
|
4794 c -ss-c3 38.470 100.290 SOURCE3 5 2.2127
|
|
|
4795 c -ss-c 38.920 101.400 SOURCE3 1 0.0000
|
|
|
4796 c -ss-cc 41.050 92.430 SOURCE4 14 2.3600
|
|
|
4797 cc-ss-cc 41.930 89.910 SOURCE3 11 2.2164
|
|
|
4798 cc-ss-cd 41.970 89.740 SOURCE4 49 0.7509
|
|
|
4799 cc-ss-n 41.560 97.160 SOURCE3 1 same_as_cd-ss-n
|
|
|
4800 cc-ss-na 40.910 99.330 SOURCE3 18 same_as_cd-ss-na
|
|
|
4801 cc-ss-nc 44.100 93.610 SOURCE4 10 0.8252
|
|
|
4802 cc-ss-os 41.600 98.810 SOURCE3 2 2.1583
|
|
|
4803 cc-ss-ss 48.670 102.460 SOURCE3 2 0.0000
|
|
|
4804 cd-ss-cd 41.930 89.910 SOURCE3 11 2.2164
|
|
|
4805 cd-ss-n 41.560 97.160 SOURCE3 1 0.0000
|
|
|
4806 cd-ss-na 40.910 99.330 SOURCE3 18 2.5847
|
|
|
4807 cd-ss-nd 43.630 95.660 SOURCE3 3 0.0000
|
|
|
4808 cd-ss-os 41.600 98.810 SOURCE3 2 same_as_cc-ss-os
|
|
|
4809 cd-ss-ss 50.980 93.360 SOURCE4 11 0.3795
|
|
|
4810 cl-ss-cl 37.900 103.370 SOURCE3 1 0.0000
|
|
|
4811 cx-ss-cx 54.740 48.300 SOURCE2 1 0.0000
|
|
|
4812 f -ss-f 41.410 98.300 SOURCE2 1 0.0000
|
|
|
4813 f -ss-ss 47.400 108.300 SOURCE2 1 0.0000
|
|
|
4814 i -ss-i 36.380 106.290 SOURCE3 1 0.0000
|
|
|
4815 n1-ss-n1 45.720 96.960 HF/6-31G* 1
|
|
|
4816 n2-ss-n2 44.500 96.750 SOURCE3 1 0.0000
|
|
|
4817 n3-ss-n3 41.610 102.340 SOURCE3 1 0.0000
|
|
|
4818 n4-ss-n4 39.760 101.190 SOURCE3 1 0.0000
|
|
|
4819 na-ss-na 41.250 102.810 SOURCE3 1 0.0000
|
|
|
4820 nc-ss-nc 46.990 97.750 SOURCE4 8 0.3345
|
|
|
4821 nd-ss-nd 46.580 99.500 SOURCE2 1 same_as_nc-ss-nc
|
|
|
4822 nh-ss-nh 40.860 107.890 SOURCE3 1 0.0000
|
|
|
4823 n -ss-n 41.570 103.100 SOURCE3 1 0.0000
|
|
|
4824 no-ss-no 38.430 106.430 SOURCE3 1 0.0000
|
|
|
4825 oh-ss-oh 42.690 104.250 SOURCE3 1 0.0000
|
|
|
4826 o -ss-o 43.680 119.300 SOURCE2 1 0.0000
|
|
|
4827 o -ss-p5 38.880 106.410 SOURCE3 1 0.0000
|
|
|
4828 o -ss-s6 49.380 105.390 SOURCE3 1
|
|
|
4829 os-ss-os 42.400 102.990 SOURCE3 1 0.0000
|
|
|
4830 o -ss-ss 49.130 112.700 SOURCE2 1 0.0000
|
|
|
4831 p2-ss-p2 41.220 99.520 SOURCE3 1 0.0000
|
|
|
4832 p3-ss-p3 37.800 101.670 SOURCE3 1
|
|
|
4833 p5-ss-p5 40.330 89.830 SOURCE3 1 0.0000
|
|
|
4834 s4-ss-s4 60.990 96.080 SOURCE3 1 0.0000
|
|
|
4835 s4-ss-s6 60.060 101.260 SOURCE3 1
|
|
|
4836 s6-ss-s6 60.590 101.810 SOURCE3 1 0.0000
|
|
|
4837 sh-ss-sh 60.410 107.540 SOURCE3 1 0.0000
|
|
|
4838 sh-ss-ss 60.950 106.530 SOURCE3 1
|
|
|
4839 s -ss-s 57.790 115.040 SOURCE3 1
|
|
|
4840 ss-ss-ss 60.570 108.760 SOURCE4 8 0.2385
|
|
|
4841 c3-sx-ca 38.700 96.410 SOURCE4 13 0.3130
|
|
|
4842 c3-sx-cc 39.120 95.110 SOURCE4 17 0.6557
|
|
|
4843 c3-sx-ce 39.300 94.950 SOURCE3 3 0.0007
|
|
|
4844 c3-sx-cf 39.300 94.950 SOURCE3 3 same_as_c3-sx-ce
|
|
|
4845 c3-sx-ne 40.880 90.060 SOURCE3 5 1.9627
|
|
|
4846 c3-sx-nf 40.880 90.060 SOURCE3 5 same_as_c3-sx-ne
|
|
|
4847 c3-sx-o 40.630 107.880 SOURCE3 30 0.8721
|
|
|
4848 c3-sx-pe 38.060 94.320 SOURCE3 7 0.5547
|
|
|
4849 c3-sx-pf 38.060 94.320 SOURCE3 7 same_as_c3-sx-pe
|
|
|
4850 c3-sx-px 36.710 96.460 SOURCE3 3 1.3351
|
|
|
4851 c3-sx-py 36.650 95.670 SOURCE3 1 0.0000
|
|
|
4852 c3-sx-sx 45.310 91.470 SOURCE3 4 1.9919
|
|
|
4853 c3-sx-sy 46.490 95.470 SOURCE3 3 2.8422
|
|
|
4854 ca-sx-ca 38.770 95.210 SOURCE3 1 0.0000
|
|
|
4855 ca-sx-o 40.550 106.890 SOURCE4 25 0.5562
|
|
|
4856 c -sx-c3 38.800 92.710 SOURCE3 3 0.3095
|
|
|
4857 c -sx-c 39.310 86.850 SOURCE3 1 0.0000
|
|
|
4858 cc-sx-o 41.250 104.490 SOURCE4 17 1.7759
|
|
|
4859 ce-sx-ce 39.430 94.960 SOURCE3 1 0.0000
|
|
|
4860 ce-sx-o 40.910 107.470 SOURCE3 5 0.3128
|
|
|
4861 cf-sx-cf 39.430 94.960 SOURCE3 1 same_as_ce-sx-ce
|
|
|
4862 cf-sx-o 40.910 107.470 SOURCE3 5 same_as_ce-sx-o
|
|
|
4863 c -sx-o 39.710 106.170 SOURCE3 5 0.9477
|
|
|
4864 ne-sx-ne 41.530 90.170 SOURCE3 1 0.0000
|
|
|
4865 ne-sx-o 40.900 109.200 SOURCE3 7 1.4542
|
|
|
4866 nf-sx-nf 41.530 90.170 SOURCE3 1 same_as_ne-sx-ne
|
|
|
4867 nf-sx-o 40.900 109.200 SOURCE3 7 same_as_ne-sx-o
|
|
|
4868 o -sx-pe 38.070 106.430 SOURCE3 9 2.8345
|
|
|
4869 o -sx-pf 38.070 106.430 SOURCE3 9 same_as_o-sx-pe
|
|
|
4870 o -sx-px 37.160 104.770 SOURCE3 3 1.9810
|
|
|
4871 o -sx-py 36.140 109.130 SOURCE3 7 5.6840
|
|
|
4872 o -sx-sx 44.100 104.650 SOURCE3 6 3.0524
|
|
|
4873 o -sx-sy 47.070 103.410 SOURCE3 5 0.9618
|
|
|
4874 pe-sx-pe 38.750 92.620 SOURCE3 1 0.0000
|
|
|
4875 pf-sx-pf 38.750 92.620 SOURCE3 1 same_as_pe-sx-pe
|
|
|
4876 py-sx-py 43.010 69.230 SOURCE3 3 17.4143
|
|
|
4877 sx-sx-sx 58.780 84.900 SOURCE3 1 0.0000
|
|
|
4878 sy-sx-sy 59.380 93.520 SOURCE3 1 0.0000
|
|
|
4879 c3-sy-ca 38.000 103.860 SOURCE4 54 0.3180
|
|
|
4880 c3-sy-cc 38.280 102.190 SOURCE4 12 1.5324
|
|
|
4881 c3-sy-ce 38.030 103.810 SOURCE3 3 0.3368
|
|
|
4882 c3-sy-cf 38.030 103.810 SOURCE3 3 same_as_c3-sy-ce
|
|
|
4883 c3-sy-ne 39.420 103.120 SOURCE3 5 4.1882
|
|
|
4884 c3-sy-nf 39.420 103.120 SOURCE3 5 same_as_c3-sy-ne
|
|
|
4885 c3-sy-o 41.280 108.480 SOURCE3 62 0.8576
|
|
|
4886 c3-sy-pe 35.490 106.030 SOURCE3 6 2.6117
|
|
|
4887 c3-sy-pf 35.490 106.030 SOURCE3 6 same_as_c3-sy-pe
|
|
|
4888 c3-sy-px 35.450 103.620 SOURCE3 3 0.7078
|
|
|
4889 c3-sy-py 36.330 103.390 SOURCE3 3 0.4563
|
|
|
4890 c3-sy-sx 44.560 104.640 SOURCE3 3 4.6276
|
|
|
4891 c3-sy-sy 45.480 100.780 SOURCE3 4 1.1633
|
|
|
4892 ca-sy-ca 37.950 104.040 SOURCE4 25 2.0762
|
|
|
4893 ca-sy-cc 37.720 105.090 SOURCE4 5 0.3628
|
|
|
4894 ca-sy-n3 40.110 102.480 SOURCE4 180 1.0802
|
|
|
4895 ca-sy-n 39.350 105.450 SOURCE4 51 1.1497
|
|
|
4896 ca-sy-ne 39.330 103.470 SOURCE4 11 1.6071
|
|
|
4897 ca-sy-nh 39.330 105.590 SOURCE4 78 1.5805
|
|
|
4898 ca-sy-o 41.200 108.730 SOURCE3 26 1.2638
|
|
|
4899 ca-sy-oh 41.070 101.250 SOURCE4 23 0.9100
|
|
|
4900 ca-sy-os 42.320 92.980 SOURCE3 1 0.0000
|
|
|
4901 c -sy-c3 37.600 101.250 SOURCE3 3 1.1850
|
|
|
4902 c -sy-c 37.060 99.810 SOURCE3 1 0.0000
|
|
|
4903 cc-sy-n3 40.090 102.390 SOURCE4 17 0.6395
|
|
|
4904 cc-sy-o 41.420 107.270 SOURCE4 62 0.9782
|
|
|
4905 cd-sy-n3 40.140 102.730 SOURCE4 13 0.5722
|
|
|
4906 cd-sy-nh 41.070 97.200 SOURCE4 6 0.2429
|
|
|
4907 cd-sy-o 41.360 108.420 SOURCE4 38 0.6229
|
|
|
4908 ce-sy-ce 38.220 102.780 SOURCE3 1 0.0000
|
|
|
4909 ce-sy-o 41.510 107.250 SOURCE3 10 0.5477
|
|
|
4910 cf-sy-cf 38.220 102.780 SOURCE3 1 same_as_ce-sy-ce
|
|
|
4911 cf-sy-o 41.510 107.250 SOURCE3 10 same_as_ce-sy-o
|
|
|
4912 c -sy-o 40.090 107.230 SOURCE3 10 0.8425
|
|
|
4913 f -sy-o 45.090 105.600 SOURCE4 7 0.2000
|
|
|
4914 n2-sy-o 43.410 123.530 SOURCE4 6 1.2388
|
|
|
4915 n3-sy-ne 41.520 102.400 SOURCE4 5 1.3390
|
|
|
4916 n3-sy-o 44.080 107.110 SOURCE4 375 1.1257
|
|
|
4917 na-sy-na 42.390 98.040 SOURCE3 1
|
|
|
4918 nc-sy-nc 47.080 98.040 SOURCE3 2
|
|
|
4919 nd-sy-nd 47.080 98.040 SOURCE3 2
|
|
|
4920 ne-sy-ne 41.660 98.620 SOURCE3 1 0.0000
|
|
|
4921 ne-sy-o 43.100 107.060 SOURCE3 14 2.2705
|
|
|
4922 nf-sy-nf 41.660 98.620 SOURCE3 1 same_as_ne-sy-ne
|
|
|
4923 nf-sy-o 43.100 107.060 SOURCE3 14 same_as_ne-sy-o
|
|
|
4924 nh-sy-o 43.910 106.380 SOURCE4 123 1.6517
|
|
|
4925 n -sy-o 43.660 107.500 SOURCE4 61 1.8720
|
|
|
4926 o -sy-o 45.300 121.880 SOURCE3 46 0.9495
|
|
|
4927 o -sy-oh 45.210 106.930 SOURCE3 8 0.7424
|
|
|
4928 o -sy-os 44.040 108.310 SOURCE4 7 0.1222
|
|
|
4929 o -sy-pe 37.280 106.900 SOURCE3 12 1.4524
|
|
|
4930 o -sy-pf 37.280 106.900 SOURCE3 12 same_as_o-sy-pe
|
|
|
4931 o -sy-px 36.810 106.170 SOURCE3 6 0.7059
|
|
|
4932 o -sy-py 37.840 106.670 SOURCE3 10 0.6478
|
|
|
4933 o -sy-sx 46.420 106.330 SOURCE3 10 2.0456
|
|
|
4934 o -sy-sy 46.560 106.190 SOURCE3 12 0.1754
|
|
|
4935 py-sy-py 36.250 104.490 SOURCE3 1 0.0000
|
|
|
4936 sx-sy-sx 56.860 101.990 SOURCE3 1 0.0000
|
|
|
4937 sy-sy-sy 56.630 103.290 SOURCE3 1 0.0000
|
|
|
4938
|
|
|
4939 X -c -c -X 4 1.200 180.000 2.000
|
|
|
4940 X -c -c1-X 2 0.000 180.000 2.000
|
|
|
4941 X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X
|
|
|
4942 X -c -ch-X 2 0.000 180.000 2.000
|
|
|
4943 X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
4944 X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
4945 X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
4946 X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
4947 X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
4948 X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
|
|
|
4949 X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
|
|
|
4950 X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
|
|
|
4951 X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
4952 X -c -cc-X 4 11.500 180.000 2.000 statistic value
|
|
|
4953 X -c -cd-X 4 11.500 180.000 2.000 statistic value
|
|
|
4954 X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh)
|
|
|
4955 X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X
|
|
|
4956 X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X
|
|
|
4957 X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X
|
|
|
4958 X -c -ne-X 2 0.400 180.000 2.000 single bond
|
|
|
4959 X -c -nf-X 2 0.400 180.000 2.000 single bond
|
|
|
4960 X -c -na-X 4 5.800 180.000 -2.000
|
|
|
4961 X -c -na-X 4 1.400 180.000 4.000
|
|
|
4962 X -c -no-X 4 1.800 180.000 2.000
|
|
|
4963 X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999
|
|
|
4964 X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999
|
|
|
4965 X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X
|
|
|
4966 X -c -pc-X 2 4.000 180.000 2.000 estimated
|
|
|
4967 X -c -pd-X 2 4.000 180.000 2.000 estimated
|
|
|
4968 X -c -pe-X 2 0.000 180.000 2.000 single bond
|
|
|
4969 X -c -pf-X 2 0.000 180.000 2.000 single bond
|
|
|
4970 X -c -p3-X 4 6.200 180.000 2.000
|
|
|
4971 X -c -p4-X 4 5.400 180.000 2.000
|
|
|
4972 X -c -px-X 4 5.400 180.000 2.000
|
|
|
4973 X -c -p5-X 4 4.000 0.000 2.000
|
|
|
4974 X -c -py-X 4 4.000 0.000 2.000
|
|
|
4975 X -c -sh-X 2 4.500 180.000 2.000
|
|
|
4976 X -c -ss-X 2 6.200 180.000 2.000
|
|
|
4977 X -c -s4-X 4 0.800 180.000 2.000
|
|
|
4978 X -c -sx-X 4 0.800 180.000 2.000
|
|
|
4979 X -c -s6-X 6 3.000 0.000 2.000
|
|
|
4980 X -c -sy-X 6 3.000 0.000 2.000
|
|
|
4981 X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds
|
|
|
4982 X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
|
|
|
4983 X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
|
|
|
4984 X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
|
|
|
4985 X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
|
|
|
4986 X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
|
|
|
4987 X -c1-c2-X 2 0.000 180.000 2.000
|
|
|
4988 X -c1-c3-X 3 0.000 180.000 2.000
|
|
|
4989 X -c1-ca-X 2 0.000 180.000 2.000
|
|
|
4990 X -c1-cb-X 2 0.000 180.000 2.000
|
|
|
4991 X -c1-cc-X 2 0.000 180.000 2.000
|
|
|
4992 X -c1-cd-X 2 0.000 180.000 2.000
|
|
|
4993 X -c1-ce-X 2 0.000 180.000 2.000
|
|
|
4994 X -c1-cf-X 2 0.000 180.000 2.000
|
|
|
4995 X -c1-cu-X 2 0.000 180.000 2.000
|
|
|
4996 X -c1-cv-X 2 0.000 180.000 2.000
|
|
|
4997 X -c1-cx-X 3 0.000 180.000 2.000
|
|
|
4998 X -c1-cy-X 3 0.000 180.000 2.000
|
|
|
4999 X -c1-n -X 2 0.000 180.000 2.000
|
|
|
5000 X -c1-n2-X 1 0.000 180.000 2.000
|
|
|
5001 X -c1-n3-X 2 0.000 180.000 2.000
|
|
|
5002 X -c1-n4-X 3 0.000 180.000 2.000
|
|
|
5003 X -c1-na-X 2 0.000 180.000 2.000
|
|
|
5004 X -c1-nb-X 2 0.000 180.000 2.000
|
|
|
5005 X -c1-nc-X 2 0.000 180.000 2.000
|
|
|
5006 X -c1-nd-X 2 0.000 180.000 2.000
|
|
|
5007 X -c1-ne-X 2 0.000 180.000 2.000
|
|
|
5008 X -c1-nf-X 2 0.000 180.000 2.000
|
|
|
5009 X -c1-nh-X 2 0.000 180.000 2.000
|
|
|
5010 X -c1-no-X 2 0.000 180.000 2.000
|
|
|
5011 X -c1-oh-X 1 0.000 180.000 2.000
|
|
|
5012 X -c1-os-X 1 0.000 180.000 2.000
|
|
|
5013 X -c1-p2-X 1 0.000 180.000 2.000
|
|
|
5014 X -c1-pb-X 1 0.000 180.000 2.000
|
|
|
5015 X -c1-pc-X 1 0.000 180.000 2.000
|
|
|
5016 X -c1-pd-X 1 0.000 180.000 2.000
|
|
|
5017 X -c1-pe-X 1 0.000 180.000 2.000
|
|
|
5018 X -c1-pf-X 1 0.000 180.000 2.000
|
|
|
5019 X -c1-p3-X 2 0.000 180.000 2.000
|
|
|
5020 X -c1-p4-X 2 0.000 180.000 2.000
|
|
|
5021 X -c1-px-X 2 0.000 180.000 2.000
|
|
|
5022 X -c1-p5-X 3 0.000 180.000 2.000
|
|
|
5023 X -c1-py-X 3 0.000 180.000 2.000
|
|
|
5024 X -c1-s2-X 1 0.000 180.000 2.000
|
|
|
5025 X -c1-sh-X 1 0.000 180.000 2.000
|
|
|
5026 X -c1-ss-X 1 0.000 180.000 2.000
|
|
|
5027 X -c1-s4-X 2 0.000 180.000 2.000
|
|
|
5028 X -c1-sx-X 2 0.000 180.000 2.000
|
|
|
5029 X -c1-s6-X 3 0.000 180.000 2.000
|
|
|
5030 X -c1-sy-X 3 0.000 180.000 2.000
|
|
|
5031 X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
|
|
|
5032 X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
|
|
|
5033 X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
|
|
|
5034 X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
|
|
|
5035 X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
|
|
|
5036 X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
|
|
|
5037 X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94
|
|
|
5038 X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94
|
|
|
5039 X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94
|
|
|
5040 X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230
|
|
|
5041 X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
5042 X -c2-n -X 4 2.600 180.000 2.000
|
|
|
5043 X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99
|
|
|
5044 X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99
|
|
|
5045 X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99
|
|
|
5046 X -ce-ne-X 2 1.600 180.000 2.000 single bond
|
|
|
5047 X -cf-nf-X 2 1.600 180.000 2.000 single bond
|
|
|
5048 X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94
|
|
|
5049 X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94
|
|
|
5050 X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94
|
|
|
5051 X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94
|
|
|
5052 X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94
|
|
|
5053 X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94
|
|
|
5054 X -c2-n3-X 4 1.200 180.000 2.000 intrpol.
|
|
|
5055 X -c2-n4-X 6 0.000 180.000 3.000 intrpol.
|
|
|
5056 X -c2-na-X 4 2.500 180.000 2.000
|
|
|
5057 X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94
|
|
|
5058 X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94
|
|
|
5059 X -c2-nh-X 4 2.700 180.000 2.000
|
|
|
5060 X -c2-no-X 4 3.000 180.000 2.000
|
|
|
5061 X -c2-oh-X 2 2.100 180.000 2.000 parm99
|
|
|
5062 X -c2-os-X 2 2.100 180.000 2.000 parm99
|
|
|
5063 X -c2-p2-X 2 13.300 180.000 2.000 double bond
|
|
|
5064 X -c2-pe-X 2 13.300 180.000 2.000 double bond
|
|
|
5065 X -c2-pf-X 2 13.300 180.000 2.000 double bond
|
|
|
5066 X -ce-pf-X 2 13.300 180.000 2.000 double bond
|
|
|
5067 X -ce-pe-X 2 1.900 180.000 2.000 single bond
|
|
|
5068 X -cf-pf-X 2 1.900 180.000 2.000 single bond
|
|
|
5069 X -c2-pc-X 2 9.500 180.000 2.000 estimated
|
|
|
5070 X -c2-pd-X 2 9.500 180.000 2.000 estimated
|
|
|
5071 X -cc-pc-X 2 9.500 180.000 2.000 estimated
|
|
|
5072 X -cc-pd-X 2 9.500 180.000 2.000 estimated
|
|
|
5073 X -cd-pc-X 2 9.500 180.000 2.000 estimated
|
|
|
5074 X -cd-pd-X 2 9.500 180.000 2.000 estimated
|
|
|
5075 X -c2-p3-X 4 1.800 180.000 2.000
|
|
|
5076 X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
|
|
|
5077 X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
|
|
|
5078 X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
|
|
|
5079 X -c2-px-X 4 1.300 0.000 2.000
|
|
|
5080 X -ce-px-X 4 1.300 0.000 2.000
|
|
|
5081 X -cf-px-X 4 1.300 0.000 2.000
|
|
|
5082 X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
|
|
|
5083 X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
|
|
|
5084 X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
|
|
|
5085 X -c2-py-X 6 8.600 180.000 2.000
|
|
|
5086 X -ce-py-X 6 8.600 180.000 2.000
|
|
|
5087 X -cf-py-X 6 8.600 180.000 2.000
|
|
|
5088 X -c2-sh-X 2 1.000 180.000 2.000
|
|
|
5089 X -c2-ss-X 2 2.200 180.000 2.000
|
|
|
5090 X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
|
|
|
5091 X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
|
|
|
5092 X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
|
|
|
5093 X -c2-sx-X 4 2.400 0.000 2.000
|
|
|
5094 X -ce-sx-X 4 2.400 0.000 2.000
|
|
|
5095 X -cf-sx-X 4 2.400 0.000 2.000
|
|
|
5096 X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
|
|
|
5097 X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
|
|
|
5098 X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
|
|
|
5099 X -c2-sy-X 6 7.600 180.000 2.000
|
|
|
5100 X -ce-sy-X 6 7.600 180.000 2.000
|
|
|
5101 X -cf-sy-X 6 7.600 180.000 2.000
|
|
|
5102 X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230
|
|
|
5103 X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X
|
|
|
5104 X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X
|
|
|
5105 X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230
|
|
|
5106 X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230
|
|
|
5107 X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
|
|
|
5108 X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
|
|
|
5109 X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230
|
|
|
5110 X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230
|
|
|
5111 X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230
|
|
|
5112 X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999
|
|
|
5113 X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230
|
|
|
5114 X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230
|
|
|
5115 X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
|
|
|
5116 X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230
|
|
|
5117 X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230
|
|
|
5118 X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230
|
|
|
5119 X -c3-p2-X 3 0.800 180.000 2.000
|
|
|
5120 X -c3-pe-X 3 0.800 180.000 2.000
|
|
|
5121 X -c3-pf-X 3 0.800 180.000 2.000
|
|
|
5122 X -c3-p3-X 6 0.800 0.000 3.000
|
|
|
5123 X -c3-p4-X 6 0.800 0.000 3.000
|
|
|
5124 X -c3-px-X 6 0.800 0.000 3.000
|
|
|
5125 X -c3-p5-X 9 0.200 0.000 3.000
|
|
|
5126 X -c3-py-X 9 0.200 0.000 3.000
|
|
|
5127 X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230
|
|
|
5128 X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230
|
|
|
5129 X -c3-s4-X 6 1.200 0.000 3.000
|
|
|
5130 X -c3-sx-X 6 1.200 0.000 3.000
|
|
|
5131 X -c3-s6-X 9 1.300 0.000 3.000
|
|
|
5132 X -c3-sy-X 9 1.300 0.000 3.000
|
|
|
5133 X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X
|
|
|
5134 X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X
|
|
|
5135 X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
5136 X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
5137 X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
|
|
|
5138 X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol.
|
|
|
5139 X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol.
|
|
|
5140 X -ca-n -X 4 1.800 180.000 2.000
|
|
|
5141 X -ca-n2-X 2 0.000 180.000 3.000
|
|
|
5142 X -ca-ne-X 2 0.000 180.000 3.000
|
|
|
5143 X -ca-nf-X 2 0.000 180.000 3.000
|
|
|
5144 X -ca-n4-X 4 7.000 0.000 2.000
|
|
|
5145 X -ca-na-X 4 1.200 180.000 2.000
|
|
|
5146 X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X
|
|
|
5147 X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X
|
|
|
5148 X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X
|
|
|
5149 X -ca-nh-X 4 4.200 180.000 2.000
|
|
|
5150 X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
|
|
|
5151 X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
|
|
|
5152 X -ca-no-X 4 2.400 180.000 2.000
|
|
|
5153 X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99
|
|
|
5154 X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X
|
|
|
5155 X -ca-p2-X 2 1.200 180.000 2.000
|
|
|
5156 X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X
|
|
|
5157 X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X
|
|
|
5158 X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol
|
|
|
5159 X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol
|
|
|
5160 X -ca-p3-X 4 0.000 180.000 2.000
|
|
|
5161 X -ca-p4-X 4 2.100 180.000 2.000
|
|
|
5162 X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X
|
|
|
5163 X -ca-p5-X 6 8.800 180.000 2.000
|
|
|
5164 X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X
|
|
|
5165 X -ca-sh-X 2 0.000 180.000 2.000
|
|
|
5166 X -ca-ss-X 2 0.800 180.000 2.000
|
|
|
5167 X -ca-s4-X 4 1.200 0.000 2.000
|
|
|
5168 X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X
|
|
|
5169 X -ca-s6-X 6 7.800 180.000 2.000
|
|
|
5170 X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X
|
|
|
5171 X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94
|
|
|
5172 X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94
|
|
|
5173 X -n -n -X 4 4.600 0.000 2.000
|
|
|
5174 X -n -n2-X 2 0.800 0.000 2.000
|
|
|
5175 X -n -ne-X 2 0.800 0.000 2.000
|
|
|
5176 X -n -nf-X 2 0.800 0.000 2.000
|
|
|
5177 X -n -n3-X 4 4.300 0.000 2.000
|
|
|
5178 X -n -n4-X 4 3.800 0.000 2.000
|
|
|
5179 X -n -na-X 4 2.800 0.000 2.000
|
|
|
5180 X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol.
|
|
|
5181 X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol.
|
|
|
5182 X -n -nh-X 4 4.400 0.000 2.000
|
|
|
5183 X -n -no-X 4 5.500 180.000 2.000
|
|
|
5184 X -n -oh-X 2 3.000 0.000 2.000
|
|
|
5185 X -n -os-X 2 2.200 0.000 2.000
|
|
|
5186 X -n -p2-X 2 2.000 180.000 2.000
|
|
|
5187 X -n -pe-X 2 2.000 180.000 2.000
|
|
|
5188 X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol.
|
|
|
5189 X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol.
|
|
|
5190 X -n -pd-X 2 2.000 180.000 2.000
|
|
|
5191 X -n -p3-X 4 9.000 0.000 2.000
|
|
|
5192 X -n -p4-X 4 1.300 0.000 2.000
|
|
|
5193 X -n -px-X 4 1.300 0.000 2.000
|
|
|
5194 X -n -p5-X 6 13.200 180.000 2.000
|
|
|
5195 X -n -py-X 6 13.200 180.000 2.000
|
|
|
5196 X -n -sh-X 2 2.200 0.000 2.000
|
|
|
5197 X -n -ss-X 2 3.000 0.000 2.000
|
|
|
5198 X -n -s4-X 4 6.000 0.000 3.000
|
|
|
5199 X -n -sx-X 4 6.000 0.000 3.000
|
|
|
5200 X -n -s6-X 6 6.600 180.000 2.000
|
|
|
5201 X -n -sy-X 6 6.600 180.000 2.000
|
|
|
5202 X -n1-c2-X 2 0.000 180.000 2.000
|
|
|
5203 X -n1-c3-X 3 0.000 180.000 2.000
|
|
|
5204 X -n1-ca-X 2 0.000 180.000 2.000
|
|
|
5205 X -n1-cb-X 2 0.000 180.000 2.000
|
|
|
5206 X -n1-cc-X 2 0.000 180.000 2.000
|
|
|
5207 X -n1-cd-X 2 0.000 180.000 2.000
|
|
|
5208 X -n1-ce-X 2 0.000 180.000 2.000
|
|
|
5209 X -n1-cf-X 2 0.000 180.000 2.000
|
|
|
5210 X -n1-cu-X 2 0.000 180.000 2.000
|
|
|
5211 X -n1-cv-X 2 0.000 180.000 2.000
|
|
|
5212 X -n1-cx-X 3 0.000 180.000 2.000
|
|
|
5213 X -n1-cy-X 3 0.000 180.000 2.000
|
|
|
5214 X -n1-n -X 2 0.000 180.000 2.000
|
|
|
5215 X -n1-n1-X 1 0.000 180.000 2.000
|
|
|
5216 X -n1-n2-X 1 0.000 180.000 2.000
|
|
|
5217 X -n1-n3-X 2 0.000 180.000 2.000
|
|
|
5218 X -n1-n4-X 3 0.000 180.000 2.000
|
|
|
5219 X -n1-na-X 2 0.000 180.000 2.000
|
|
|
5220 X -n1-nb-X 2 0.000 180.000 2.000
|
|
|
5221 X -n1-nc-X 2 0.000 180.000 2.000
|
|
|
5222 X -n1-nd-X 2 0.000 180.000 2.000
|
|
|
5223 X -n1-ne-X 2 0.000 180.000 2.000
|
|
|
5224 X -n1-nf-X 2 0.000 180.000 2.000
|
|
|
5225 X -n1-nh-X 2 0.000 180.000 2.000
|
|
|
5226 X -n1-no-X 2 0.000 180.000 2.000
|
|
|
5227 X -n1-oh-X 1 0.000 180.000 2.000
|
|
|
5228 X -n1-os-X 1 0.000 180.000 2.000
|
|
|
5229 X -n1-p2-X 1 0.000 180.000 2.000
|
|
|
5230 X -n1-pb-X 1 0.000 180.000 2.000
|
|
|
5231 X -n1-pc-X 1 0.000 180.000 2.000
|
|
|
5232 X -n1-pd-X 1 0.000 180.000 2.000
|
|
|
5233 X -n1-pe-X 1 0.000 180.000 2.000
|
|
|
5234 X -n1-pf-X 1 0.000 180.000 2.000
|
|
|
5235 X -n1-p3-X 2 0.000 180.000 2.000
|
|
|
5236 X -n1-p4-X 2 0.000 180.000 2.000
|
|
|
5237 X -n1-px-X 2 0.000 180.000 2.000
|
|
|
5238 X -n1-p5-X 3 0.000 180.000 2.000
|
|
|
5239 X -n1-py-X 3 0.000 180.000 2.000
|
|
|
5240 X -n1-s2-X 1 0.000 180.000 2.000
|
|
|
5241 X -n1-sh-X 1 0.000 180.000 2.000
|
|
|
5242 X -n1-ss-X 1 0.000 180.000 2.000
|
|
|
5243 X -n1-s4-X 2 0.000 180.000 2.000
|
|
|
5244 X -n1-sx-X 2 0.000 180.000 2.000
|
|
|
5245 X -n1-s6-X 3 0.000 180.000 2.000
|
|
|
5246 X -n1-sy-X 3 0.000 180.000 2.000
|
|
|
5247 X -n2-n2-X 1 3.000 180.000 -2.000 double bond
|
|
|
5248 X -n2-n2-X 1 2.800 0.000 1.000 double bond
|
|
|
5249 X -n2-ne-X 1 3.000 180.000 -2.000 double bond
|
|
|
5250 X -n2-ne-X 1 2.800 0.000 1.000 double bond
|
|
|
5251 X -n2-nf-X 1 3.000 180.000 -2.000 double bond
|
|
|
5252 X -n2-nf-X 1 2.800 0.000 1.000 double bond
|
|
|
5253 X -ne-nf-X 1 3.000 180.000 -2.000 double bond
|
|
|
5254 X -ne-nf-X 1 2.800 0.000 1.000 double bond
|
|
|
5255 X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol
|
|
|
5256 X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol
|
|
|
5257 X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol
|
|
|
5258 X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol
|
|
|
5259 X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol
|
|
|
5260 X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
|
|
|
5261 X -n2-nc-X 1 2.800 0.000 1.000
|
|
|
5262 X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
|
|
|
5263 X -n2-nd-X 1 2.800 0.000 1.000
|
|
|
5264 X -n2-n3-X 2 12.200 180.000 2.000
|
|
|
5265 X -ne-n3-X 2 12.200 180.000 2.000
|
|
|
5266 X -nf-n3-X 2 12.200 180.000 2.000
|
|
|
5267 X -n2-n4-X 3 24.000 180.000 2.000
|
|
|
5268 X -ne-n4-X 3 24.000 180.000 2.000
|
|
|
5269 X -nf-n4-X 3 24.000 180.000 2.000
|
|
|
5270 X -n2-na-X 2 3.400 180.000 2.000
|
|
|
5271 X -ne-na-X 2 3.400 180.000 2.000
|
|
|
5272 X -nf-na-X 2 3.400 180.000 2.000
|
|
|
5273 X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol.
|
|
|
5274 X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol.
|
|
|
5275 X -n2-nh-X 2 5.600 180.000 2.000
|
|
|
5276 X -ne-nh-X 2 5.600 180.000 2.000
|
|
|
5277 X -nf-nh-X 2 5.600 180.000 2.000
|
|
|
5278 X -n2-no-X 2 1.500 180.000 2.000
|
|
|
5279 X -ne-no-X 2 1.500 180.000 2.000
|
|
|
5280 X -nf-no-X 2 1.500 180.000 2.000
|
|
|
5281 X -n2-oh-X 1 3.200 180.000 2.000
|
|
|
5282 X -ne-oh-X 1 3.200 180.000 2.000
|
|
|
5283 X -nf-oh-X 1 3.200 180.000 2.000
|
|
|
5284 X -n2-os-X 1 3.000 180.000 2.000
|
|
|
5285 X -ne-os-X 1 3.000 180.000 2.000
|
|
|
5286 X -nf-os-X 1 3.000 180.000 2.000
|
|
|
5287 X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol.
|
|
|
5288 X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol.
|
|
|
5289 X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5290 X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5291 X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5292 X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5293 X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5294 X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5295 X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5296 X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
|
|
|
5297 X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5298 X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5299 X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5300 X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5301 X -ne-pe-X 1 0.600 0.000 1.000 single bond
|
|
|
5302 X -nf-pf-X 1 0.600 0.000 1.000 single bond
|
|
|
5303 X -n2-p3-X 2 4.200 180.000 2.000
|
|
|
5304 X -n2-p4-X 2 13.300 180.000 2.000 estimated !!!
|
|
|
5305 X -ne-p4-X 2 13.300 180.000 2.000 estimated !!!
|
|
|
5306 X -nf-p4-X 2 13.300 180.000 2.000 estimated !!!
|
|
|
5307 X -n2-p5-X 3 20.000 180.000 2.000 estimated !!!
|
|
|
5308 X -ne-p5-X 3 3.000 180.000 3.000
|
|
|
5309 X -nf-p5-X 3 3.000 180.000 3.000
|
|
|
5310 X -ne-px-X 3 3.000 180.000 3.000
|
|
|
5311 X -nf-px-X 3 3.000 180.000 3.000
|
|
|
5312 X -n2-sh-X 1 2.100 180.000 2.000
|
|
|
5313 X -ne-sh-X 1 2.100 180.000 2.000
|
|
|
5314 X -nf-sh-X 1 2.100 180.000 2.000
|
|
|
5315 X -n2-ss-X 1 2.800 180.000 -2.000
|
|
|
5316 X -n2-ss-X 1 1.300 180.000 1.000
|
|
|
5317 X -ne-ss-X 1 2.800 180.000 -2.000
|
|
|
5318 X -ne-ss-X 1 1.300 180.000 1.000
|
|
|
5319 X -nf-ss-X 1 2.800 180.000 -2.000
|
|
|
5320 X -nf-ss-X 1 1.300 180.000 1.000
|
|
|
5321 X -n2-s4-X 2 13.300 180.000 2.000 estimated !!!
|
|
|
5322 X -ne-sx-X 2 3.000 180.000 3.000
|
|
|
5323 X -nf-sx-X 2 3.000 180.000 3.000
|
|
|
5324 X -n2-s6-X 3 20.000 180.000 2.000 estimated !!!
|
|
|
5325 X -ne-sy-X 3 1.500 180.000 -3.000
|
|
|
5326 X -ne-sy-X 3 20.400 180.000 1.000
|
|
|
5327 X -nf-sy-X 3 1.500 180.000 -3.000
|
|
|
5328 X -nf-sy-X 3 20.400 180.000 1.000
|
|
|
5329 X -n3-n3-X 4 9.000 0.000 2.000
|
|
|
5330 X -n3-n4-X 6 1.500 0.000 3.000
|
|
|
5331 X -n3-na-X 4 6.400 0.000 2.000
|
|
|
5332 X -n3-nh-X 4 7.600 0.000 2.000
|
|
|
5333 X -n3-no-X 4 16.000 180.000 2.000
|
|
|
5334 X -n3-oh-X 1 2.200 0.000 2.000
|
|
|
5335 X -n3-os-X 1 1.800 0.000 2.000
|
|
|
5336 X -n3-p2-X 2 6.400 180.000 2.000
|
|
|
5337 X -n3-pe-X 2 6.400 180.000 2.000
|
|
|
5338 X -n3-pf-X 2 6.400 180.000 2.000
|
|
|
5339 X -n3-p3-X 4 9.400 0.000 2.000
|
|
|
5340 X -n3-p4-X 4 8.400 180.000 2.000
|
|
|
5341 X -n3-px-X 4 8.400 180.000 2.000
|
|
|
5342 X -n3-p5-X 6 18.000 180.000 2.000
|
|
|
5343 X -n3-py-X 6 18.000 180.000 2.000
|
|
|
5344 X -n3-sh-X 1 3.100 0.000 2.000
|
|
|
5345 X -n3-ss-X 1 2.600 0.000 2.000
|
|
|
5346 X -n3-s4-X 4 15.000 0.000 2.000
|
|
|
5347 X -n3-sx-X 4 15.000 0.000 2.000
|
|
|
5348 X -n3-s6-X 6 18.800 0.000 2.000
|
|
|
5349 X -n3-sy-X 6 18.800 0.000 2.000
|
|
|
5350 X -n4-n4-X 9 1.700 0.000 3.000
|
|
|
5351 X -n4-na-X 6 1.400 0.000 3.000
|
|
|
5352 X -n4-nh-X 6 1.100 0.000 3.000
|
|
|
5353 X -n4-no-X 6 0.500 180.000 3.000
|
|
|
5354 X -n4-oh-X 3 1.000 0.000 3.000
|
|
|
5355 X -n4-os-X 3 1.700 0.000 3.000
|
|
|
5356 X -n4-p2-X 3 0.500 180.000 3.000
|
|
|
5357 X -n4-pe-X 3 0.500 180.000 3.000
|
|
|
5358 X -n4-pf-X 3 0.500 180.000 3.000
|
|
|
5359 X -n4-p3-X 6 0.900 0.000 3.000
|
|
|
5360 X -n4-p4-X 4 0.200 0.000 3.000
|
|
|
5361 X -n4-px-X 4 0.200 0.000 3.000
|
|
|
5362 X -n4-p5-X 9 0.800 0.000 3.000
|
|
|
5363 X -n4-py-X 9 0.800 0.000 3.000
|
|
|
5364 X -n4-sh-X 3 2.000 0.000 3.000
|
|
|
5365 X -n4-ss-X 3 1.000 0.000 3.000
|
|
|
5366 X -n4-s4-X 6 1.700 0.000 3.000
|
|
|
5367 X -n4-sx-X 6 1.700 0.000 3.000
|
|
|
5368 X -n4-s6-X 9 1.200 0.000 3.000
|
|
|
5369 X -n4-sy-X 9 1.200 0.000 3.000
|
|
|
5370 X -na-na-X 4 3.600 0.000 2.000
|
|
|
5371 X -na-nh-X 4 4.800 0.000 2.000
|
|
|
5372 X -na-no-X 4 24.000 180.000 2.000
|
|
|
5373 X -na-oh-X 2 2.000 0.000 2.000
|
|
|
5374 X -na-os-X 2 1.300 0.000 2.000
|
|
|
5375 X -na-p2-X 1 1.000 180.000 2.000
|
|
|
5376 X -na-pe-X 1 1.000 180.000 2.000
|
|
|
5377 X -na-pf-X 1 1.000 180.000 2.000
|
|
|
5378 X -na-p3-X 4 5.800 0.000 2.000
|
|
|
5379 X -na-p4-X 4 4.400 0.000 3.000
|
|
|
5380 X -na-px-X 4 4.400 0.000 3.000
|
|
|
5381 X -na-p5-X 6 5.000 180.000 2.000
|
|
|
5382 X -na-py-X 6 5.000 180.000 2.000
|
|
|
5383 X -na-sh-X 2 3.600 0.000 2.000
|
|
|
5384 X -na-ss-X 2 15.600 0.000 2.000
|
|
|
5385 X -na-s4-X 4 4.200 0.000 2.000
|
|
|
5386 X -na-sx-X 4 4.200 0.000 2.000
|
|
|
5387 X -na-s6-X 6 22.000 180.000 2.000
|
|
|
5388 X -na-sy-X 6 22.000 180.000 2.000
|
|
|
5389 X -nh-nh-X 4 7.200 180.000 3.000
|
|
|
5390 X -nh-no-X 4 10.200 180.000 2.000
|
|
|
5391 X -nh-oh-X 2 3.000 0.000 2.000
|
|
|
5392 X -nh-os-X 2 3.000 0.000 1.000
|
|
|
5393 X -nh-p2-X 2 2.800 180.000 2.000
|
|
|
5394 X -nh-pe-X 2 2.800 180.000 2.000
|
|
|
5395 X -nh-pf-X 2 2.800 180.000 2.000
|
|
|
5396 X -nh-p3-X 4 9.400 0.000 2.000
|
|
|
5397 X -nh-p4-X 4 4.700 0.000 3.000
|
|
|
5398 X -nh-px-X 4 4.700 0.000 3.000
|
|
|
5399 X -nh-p5-X 6 4.800 0.000 2.000
|
|
|
5400 X -nh-py-X 6 4.800 0.000 2.000
|
|
|
5401 X -nh-sh-X 2 3.200 0.000 2.000
|
|
|
5402 X -nh-ss-X 2 4.200 0.000 2.000
|
|
|
5403 X -nh-s4-X 4 3.000 0.000 -2.000
|
|
|
5404 X -nh-s4-X 4 0.400 180.000 3.000
|
|
|
5405 X -nh-sx-X 4 3.000 0.000 -2.000
|
|
|
5406 X -nh-sx-X 4 0.400 180.000 3.000
|
|
|
5407 X -nh-s6-X 6 0.600 180.000 2.000
|
|
|
5408 X -nh-sy-X 6 0.600 180.000 2.000
|
|
|
5409 X -no-no-X 4 1.600 180.000 -4.000
|
|
|
5410 X -no-no-X 4 7.200 180.000 2.000
|
|
|
5411 X -no-oh-X 2 7.800 180.000 2.000
|
|
|
5412 X -no-os-X 2 6.000 180.000 2.000
|
|
|
5413 X -no-p2-X 1 0.300 180.000 2.000
|
|
|
5414 X -no-pe-X 1 0.300 180.000 2.000
|
|
|
5415 X -no-pf-X 1 0.300 180.000 2.000
|
|
|
5416 X -no-p3-X 4 7.600 180.000 2.000
|
|
|
5417 X -no-p4-X 4 2.300 180.000 2.000
|
|
|
5418 X -no-px-X 4 2.300 180.000 2.000
|
|
|
5419 X -no-p5-X 6 14.400 0.000 -2.000
|
|
|
5420 X -no-p5-X 6 2.400 0.000 3.000
|
|
|
5421 X -no-py-X 6 14.400 0.000 -2.000
|
|
|
5422 X -no-py-X 6 2.400 0.000 3.000
|
|
|
5423 X -no-sh-X 2 4.600 180.000 2.000
|
|
|
5424 X -no-ss-X 2 5.400 180.000 2.000
|
|
|
5425 X -no-s4-X 4 10.400 180.000 2.000
|
|
|
5426 X -no-sx-X 4 10.400 180.000 2.000
|
|
|
5427 X -no-s6-X 6 2.000 0.000 2.000
|
|
|
5428 X -no-sy-X 6 2.000 0.000 2.000
|
|
|
5429 X -oh-oh-X 1 1.600 0.000 2.000
|
|
|
5430 X -oh-os-X 1 1.600 0.000 2.000
|
|
|
5431 X -oh-p2-X 1 1.500 180.000 2.000
|
|
|
5432 X -oh-pe-X 1 1.500 180.000 2.000
|
|
|
5433 X -oh-pf-X 1 1.500 180.000 2.000
|
|
|
5434 X -oh-p3-X 2 0.800 180.000 3.000
|
|
|
5435 X -oh-p4-X 2 1.400 0.000 1.000
|
|
|
5436 X -oh-px-X 2 1.400 0.000 1.000
|
|
|
5437 X -oh-p5-X 3 1.600 0.000 3.000
|
|
|
5438 X -oh-py-X 3 1.600 0.000 3.000
|
|
|
5439 X -oh-sh-X 1 2.400 0.000 2.000
|
|
|
5440 X -oh-ss-X 1 2.400 0.000 2.000
|
|
|
5441 X -oh-s4-X 2 10.000 0.000 1.000
|
|
|
5442 X -oh-sx-X 2 10.000 0.000 1.000
|
|
|
5443 X -oh-s6-X 3 28.500 180.000 1.000
|
|
|
5444 X -oh-sy-X 3 28.500 180.000 1.000
|
|
|
5445 X -os-os-X 1 1.000 0.000 1.000
|
|
|
5446 X -os-ss-X 1 2.200 0.000 2.000
|
|
|
5447 X -os-sh-X 1 1.800 0.000 2.000
|
|
|
5448 X -os-s4-X 2 3.300 0.000 3.000
|
|
|
5449 X -os-sx-X 2 3.300 0.000 3.000
|
|
|
5450 X -os-s6-X 3 3.600 180.000 2.000
|
|
|
5451 X -os-sy-X 3 3.600 180.000 2.000
|
|
|
5452 X -os-p2-X 1 3.000 180.000 -2.000
|
|
|
5453 X -os-p2-X 1 2.000 180.000 1.000
|
|
|
5454 X -os-pe-X 1 3.000 180.000 -2.000
|
|
|
5455 X -os-pe-X 1 2.000 180.000 1.000
|
|
|
5456 X -os-pf-X 1 3.000 180.000 -2.000
|
|
|
5457 X -os-pf-X 1 2.000 180.000 1.000
|
|
|
5458 X -os-p3-X 2 4.400 0.000 2.000
|
|
|
5459 X -os-p4-X 2 2.100 180.000 2.000
|
|
|
5460 X -os-px-X 2 2.100 180.000 2.000
|
|
|
5461 X -os-p5-X 3 2.400 0.000 2.000
|
|
|
5462 X -os-py-X 3 2.400 0.000 2.000
|
|
|
5463 X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5464 X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5465 X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5466 X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5467 X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
|
|
|
5468 X -pe-pe-X 1 1.200 180.000 2.000 single bond
|
|
|
5469 X -pf-pf-X 1 1.200 180.000 2.000 single bond
|
|
|
5470 X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol.
|
|
|
5471 X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
|
|
|
5472 X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
|
|
|
5473 X -p2-p3-X 2 2.400 0.000 1.000
|
|
|
5474 X -pe-p3-X 2 2.400 0.000 1.000
|
|
|
5475 X -pf-p3-X 2 2.400 0.000 1.000
|
|
|
5476 X -p2-p4-X 2 13.300 180.000 2.000 estimated !!!
|
|
|
5477 X -pe-px-X 2 4.900 0.000 2.000
|
|
|
5478 X -pf-px-X 2 4.900 0.000 2.000
|
|
|
5479 X -p2-p5-X 3 20.000 180.000 2.000 estimated !!!
|
|
|
5480 X -pe-py-X 3 5.700 0.000 1.000
|
|
|
5481 X -pf-py-X 3 5.700 0.000 1.000
|
|
|
5482 X -p2-sh-X 1 1.400 180.000 2.000
|
|
|
5483 X -pe-sh-X 1 1.400 180.000 2.000
|
|
|
5484 X -pf-sh-X 1 1.400 180.000 2.000
|
|
|
5485 X -p2-ss-X 1 1.400 180.000 2.000
|
|
|
5486 X -pe-ss-X 1 1.400 180.000 2.000
|
|
|
5487 X -pf-ss-X 1 1.400 180.000 2.000
|
|
|
5488 X -p2-s4-X 2 13.300 180.000 2.000 estimated !!!
|
|
|
5489 X -pe-sx-X 2 3.000 0.000 2.000
|
|
|
5490 X -pf-sx-X 2 3.000 0.000 2.000
|
|
|
5491 X -p2-s6-X 3 20.000 180.000 2.000 estimated !!!
|
|
|
5492 X -pe-sy-X 3 1.200 180.000 3.000
|
|
|
5493 X -pf-sy-X 3 1.200 180.000 3.000
|
|
|
5494 X -p3-p3-X 4 2.000 0.000 3.000
|
|
|
5495 X -p3-p4-X 4 3.600 0.000 1.000
|
|
|
5496 X -p3-px-X 4 3.600 0.000 1.000
|
|
|
5497 X -p3-p5-X 6 11.000 180.000 2.000
|
|
|
5498 X -p3-py-X 6 11.000 180.000 2.000
|
|
|
5499 X -p3-sh-X 2 9.200 0.000 2.000
|
|
|
5500 X -p3-ss-X 2 2.300 0.000 3.000
|
|
|
5501 X -p3-s4-X 4 15.400 0.000 2.000
|
|
|
5502 X -p3-sx-X 4 15.400 0.000 2.000
|
|
|
5503 X -p3-s6-X 6 1.600 0.000 3.000
|
|
|
5504 X -p3-sy-X 6 1.600 0.000 3.000
|
|
|
5505 X -p4-p4-X 4 26.600 180.000 2.000 estimated !!!
|
|
|
5506 X -px-px-X 4 5.800 180.000 2.000
|
|
|
5507 X -p4-p5-X 6 39.900 180.000 2.000 estimated !!!
|
|
|
5508 X -px-py-X 6 1.900 180.000 2.000
|
|
|
5509 X -p4-s4-X 4 26.600 180.000 2.000 estimated !!!
|
|
|
5510 X -px-sx-X 4 3.400 0.000 1.000
|
|
|
5511 X -p4-s6-X 6 39.900 180.000 2.000 estimated !!!
|
|
|
5512 X -px-sy-X 6 0.700 0.000 3.000
|
|
|
5513 X -p4-sh-X 2 0.500 180.000 1.000
|
|
|
5514 X -px-sh-X 2 0.500 180.000 1.000
|
|
|
5515 X -p4-ss-X 2 1.200 180.000 2.000
|
|
|
5516 X -px-ss-X 2 1.200 180.000 2.000
|
|
|
5517 X -p5-p5-X 9 60.000 180.000 2.000 estimated !!!
|
|
|
5518 X -py-py-X 9 5.400 0.000 2.000
|
|
|
5519 X -p5-sh-X 3 0.900 0.000 3.000
|
|
|
5520 X -py-sh-X 3 0.900 0.000 3.000
|
|
|
5521 X -p5-ss-X 3 11.400 180.000 2.000
|
|
|
5522 X -py-ss-X 3 11.400 180.000 2.000
|
|
|
5523 X -p5-s4-X 6 40.000 180.000 2.000 estimated !!!
|
|
|
5524 X -py-sx-X 6 1.600 0.000 3.000
|
|
|
5525 X -p5-s6-X 9 60.000 180.000 2.000 estimated !!!
|
|
|
5526 X -py-sy-X 9 2.500 0.000 3.000
|
|
|
5527 X -sh-sh-X 1 5.600 0.000 3.000
|
|
|
5528 X -sh-ss-X 1 5.300 0.000 3.000
|
|
|
5529 X -sh-s4-X 2 1.400 0.000 3.000
|
|
|
5530 X -sh-sx-X 2 1.400 0.000 3.000
|
|
|
5531 X -sh-s6-X 3 14.000 180.000 2.000
|
|
|
5532 X -sh-sy-X 3 14.000 180.000 2.000
|
|
|
5533 X -ss-ss-X 1 0.000 0.000 3.000
|
|
|
5534 X -ss-s4-X 2 0.600 0.000 3.000
|
|
|
5535 X -ss-sx-X 2 0.600 0.000 3.000
|
|
|
5536 X -ss-s6-X 3 9.200 180.000 2.000
|
|
|
5537 X -ss-sy-X 3 9.200 180.000 2.000
|
|
|
5538 X -s4-s4-X 4 26.600 180.000 2.000 estimated !!!
|
|
|
5539 X -sx-sx-X 4 2.500 0.000 3.000
|
|
|
5540 X -s4-s6-X 6 40.000 180.000 2.000 estimated !!!
|
|
|
5541 X -sx-sy-X 6 26.000 180.000 2.000
|
|
|
5542 X -s6-s6-X 9 60.000 180.000 2.000 estimated !!!
|
|
|
5543 X -sy-sy-X 9 1.400 180.000 2.000
|
|
|
5544 c3-c -sh-hs 1 2.250 180.000 -2.000
|
|
|
5545 c3-c -sh-hs 1 1.300 180.000 1.000
|
|
|
5546 c2-c2-ss-c3 1 1.100 180.000 -2.000
|
|
|
5547 c2-c2-ss-c3 1 0.700 180.000 3.000
|
|
|
5548 c2-c2-n -c 1 0.650 180.000 -2.000
|
|
|
5549 c2-c2-n -c 1 1.200 180.000 1.000
|
|
|
5550 c -n -p2-c2 1 1.000 180.000 -2.000
|
|
|
5551 c -n -p2-c2 1 1.900 180.000 1.000
|
|
|
5552 n -c3-c -n 1 1.700 180.000 -1.
|
|
|
5553 n -c3-c -n 1 2.000 180.000 2.
|
|
|
5554 c -n -c3-c 1 0.850 180.000 -2.
|
|
|
5555 c -n -c3-c 1 0.800 0.000 1.
|
|
|
5556 c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94
|
|
|
5557 c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94
|
|
|
5558 c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94
|
|
|
5559 c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94
|
|
|
5560 c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94
|
|
|
5561 c2-ne-p5-o 1 0.00 0.0 -3.
|
|
|
5562 c2-ne-p5-o 1 2.30 0.0 1.
|
|
|
5563 c2-nf-p5-o 1 0.00 0.0 -3.
|
|
|
5564 c2-nf-p5-o 1 2.30 0.0 1.
|
|
|
5565 ce-ne-p5-o 1 0.00 0.0 -3.
|
|
|
5566 ce-ne-p5-o 1 2.30 0.0 1.
|
|
|
5567 ce-nf-p5-o 1 0.00 0.0 -3.
|
|
|
5568 ce-nf-p5-o 1 2.30 0.0 1.
|
|
|
5569 cf-ne-p5-o 1 0.00 0.0 -3.
|
|
|
5570 cf-ne-p5-o 1 2.30 0.0 1.
|
|
|
5571 cf-nf-p5-o 1 0.00 0.0 -3.
|
|
|
5572 cf-nf-p5-o 1 2.30 0.0 1.
|
|
|
5573 hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230
|
|
|
5574 hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE
|
|
|
5575 c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230
|
|
|
5576 c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230
|
|
|
5577 c3-n3-nh-ca 1 1.90 0.0 -2.
|
|
|
5578 c3-n3-nh-ca 1 1.90 0.0 3.
|
|
|
5579 c3-n3-p5-o 1 3.00 180.0 -2.
|
|
|
5580 c3-n3-p5-o 1 2.30 0.0 3.
|
|
|
5581 ca-nh-oh-ho 1 1.20 0.0 -1.
|
|
|
5582 ca-nh-oh-ho 2 3.00 0.0 2.
|
|
|
5583 oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
|
|
|
5584 oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2
|
|
|
5585 os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
|
|
|
5586 os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2
|
|
|
5587 h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
|
|
|
5588 h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
|
|
|
5589 hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
|
|
|
5590 hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
|
|
|
5591 hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999
|
|
|
5592 hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999
|
|
|
5593 hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999
|
|
|
5594 hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999
|
|
|
5595 ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999
|
|
|
5596 ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5597 ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999
|
|
|
5598 ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999
|
|
|
5599 c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999
|
|
|
5600 c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999
|
|
|
5601 c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999
|
|
|
5602 c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999
|
|
|
5603 c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999
|
|
|
5604 c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999
|
|
|
5605 c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999
|
|
|
5606 c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999
|
|
|
5607 c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999
|
|
|
5608 c3-c3-os-c3 1 0.383 0.0 -3.
|
|
|
5609 c3-c3-os-c3 1 0.1 180.0 2.
|
|
|
5610 c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999
|
|
|
5611 c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999
|
|
|
5612 c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999
|
|
|
5613 c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999
|
|
|
5614 c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999
|
|
|
5615 c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK
|
|
|
5616 c3-os-c3-na 1 0.65 0.0 2. Piotr et al.
|
|
|
5617 o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999
|
|
|
5618 o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999
|
|
|
5619 os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK
|
|
|
5620 os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK
|
|
|
5621 os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK
|
|
|
5622 os-c3-c3-os 1 1.175 0.0 2. Piotr et al.
|
|
|
5623 os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
|
|
|
5624 os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
|
|
|
5625 oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
|
|
|
5626 oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
|
|
|
5627 f -c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5628 f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999
|
|
|
5629 cl-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5630 cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999
|
|
|
5631 br-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5632 br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999
|
|
|
5633 h1-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5634 h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5635 h1-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5636 h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5637 h1-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5638 h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
|
|
|
5639 h1-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5640 h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5641 h1-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5642 h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
|
|
|
5643 hc-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5644 hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5645 hc-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5646 hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5647 hc-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5648 hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
|
|
|
5649 hc-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5650 hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
|
|
|
5651 hc-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
|
|
|
5652 hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
|
|
|
5653
|
|
|
5654 X -o -c -o 1.1 180. 2. JCC,7,(1986),230
|
|
|
5655 X -X -c -o 10.5 180. 2. JCC,7,(1986),230
|
|
|
5656 X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes
|
|
|
5657 X -X -n -hn 1.1 180. 2. JCC,7,(1986),230
|
|
|
5658 X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230
|
|
|
5659 X -X -na-hn 1.1 180. 2. JCC,7,(1986),230
|
|
|
5660 X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230
|
|
|
5661 X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230
|
|
|
5662 c -c2-c2-c3 1.1 180. 2. dac guess, 9/94
|
|
|
5663 c -ca-ca-c3 1.1 180. 2. dac guess, 9/94
|
|
|
5664 c -c3-n -hn 1.1 180. 2. Junmei et al.1999
|
|
|
5665 c -c3-n -o 1.1 180. 2. Junmei et al.1999
|
|
|
5666 c2-c2-na-c3 1.1 180. 2.
|
|
|
5667 c2-c -c2-c3 1.1 180. 2.
|
|
|
5668 c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999
|
|
|
5669 c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999
|
|
|
5670 c2-hc-c -o 1.1 180. 2. Junmei et al.1999
|
|
|
5671 c3-o -c -oh 1.1 180. 2.
|
|
|
5672 c3-c2-c2-n2 1.1 180. 2.
|
|
|
5673 c3-c2-c2-na 1.1 180. 2.
|
|
|
5674 c3-ca-ca-n2 1.1 180. 2.
|
|
|
5675 c3-ca-ca-na 1.1 180. 2.
|
|
|
5676 ca-ca-ca-c2 1.1 180. 2.
|
|
|
5677 ca-ca-ca-c3 1.1 180. 2.
|
|
|
5678 ca-ca-ca-f 1.1 180. 2. Junmei et al.1999
|
|
|
5679 ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999
|
|
|
5680 ca-ca-ca-br 1.1 180. 2. Junmei et al.1999
|
|
|
5681 ca-ca-ca-i 1.1 180. 2. Junmei et al.1999
|
|
|
5682 ca-ca-c -oh 1.1 180. 2. (not used in tyr!)
|
|
|
5683 ca-ca-na-c3 1.1 180. 2.
|
|
|
5684 ca-c -ca-c3 1.1 180. 2.
|
|
|
5685 ca-hc-c -o 1.1 180. 2. Junmei et al.1999
|
|
|
5686 ca-n2-ca-n2 1.1 180. 2. dac, 10/94
|
|
|
5687 hc-o -c -oh 1.1 180. 2. Junmei et al.1999
|
|
|
5688 hc-o -c -os 1.1 180. 2.
|
|
|
5689 n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94
|
|
|
5690 n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94
|
|
|
5691 na-n2-ca-n2 1.1 180. 2. dac, 10/94
|
|
|
5692
|
|
|
5693 hw ow 0000. 0000. 4. flag for fast water
|
|
|
5694
|
|
|
5695
|
|
|
5696 MOD4 RE
|
|
|
5697 h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963
|
|
|
5698 h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963
|
|
|
5699 h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963
|
|
|
5700 h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor
|
|
|
5701 h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor
|
|
|
5702 ha 1.4590 0.0150 Spellmeyer
|
|
|
5703 hc 1.4870 0.0157 OPLS
|
|
|
5704 hn 0.6000 0.0157 !Ferguson base pair geom.
|
|
|
5705 ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
|
|
|
5706 hp 0.6000 0.0157 same to hs (be careful !)
|
|
|
5707 hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP
|
|
|
5708 hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
|
|
|
5709 hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963
|
|
|
5710 o 1.6612 0.2100 OPLS
|
|
|
5711 oh 1.7210 0.2104 OPLS
|
|
|
5712 os 1.6837 0.1700 OPLS ether
|
|
|
5713 ow 1.7683 0.1520 TIP3P water model
|
|
|
5714 c 1.9080 0.0860 OPLS
|
|
|
5715 c1 1.9080 0.2100 cp C DLM 11/2007 well depth from OPLS replacing 0.0860
|
|
|
5716 c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C
|
|
|
5717 c3 1.9080 0.1094 OPLS
|
|
|
5718 ca 1.9080 0.0860 OPLS
|
|
|
5719 cc 1.9080 0.0860 OPLS
|
|
|
5720 cd 1.9080 0.0860 OPLS
|
|
|
5721 ce 1.9080 0.0860 OPLS
|
|
|
5722 cf 1.9080 0.0860 OPLS
|
|
|
5723 cg 1.9080 0.2100 DLM 12/2007 as c1
|
|
|
5724 ch 1.9080 0.2100 DLM 12/2007 as c1
|
|
|
5725 cp 1.9080 0.0860 OPLS
|
|
|
5726 cq 1.9080 0.0860 OPLS
|
|
|
5727 cu 1.9080 0.0860 OPLS
|
|
|
5728 cv 1.9080 0.0860 OPLS
|
|
|
5729 cx 1.9080 0.0860 OPLS
|
|
|
5730 cy 1.9080 0.0860 OPLS
|
|
|
5731 cz 1.9080 0.0860 OPLS
|
|
|
5732 n 1.8240 0.1700 OPLS
|
|
|
5733 n1 1.8240 0.1700 OPLS
|
|
|
5734 n2 1.8240 0.1700 OPLS
|
|
|
5735 n3 1.8240 0.1700 OPLS
|
|
|
5736 n4 1.8240 0.1700 OPLS
|
|
|
5737 na 1.8240 0.1700 OPLS
|
|
|
5738 nb 1.8240 0.1700 OPLS
|
|
|
5739 nc 1.8240 0.1700 OPLS
|
|
|
5740 nd 1.8240 0.1700 OPLS
|
|
|
5741 ne 1.8240 0.1700 OPLS
|
|
|
5742 nf 1.8240 0.1700 OPLS
|
|
|
5743 nh 1.8240 0.1700 OPLS
|
|
|
5744 no 1.8240 0.1700 OPLS
|
|
|
5745 s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5746 s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5747 s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5748 s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5749 sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5750 sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5751 sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5752 ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
|
|
|
5753 p2 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5754 p3 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5755 p4 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5756 p5 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5757 pb 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5758 px 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5759 py 2.1000 0.2000 JCC,7,(1986),230;
|
|
|
5760 f 1.75 0.061 Gough et al. JCC 13,(1992),963.
|
|
|
5761 cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3
|
|
|
5762 br 2.02 0.420 Junmei, 2010
|
|
|
5763 i 2.15 0.50 Junmei, 2010
|
|
|
5764
|
|
|
5765 END
|
|
|
5766
|
|
|
5767 ---------------------------------------------------------------------------------------------------------------------------
|
|
|
5768 This is an improved version of gaff 1.0. We have modified some parameters
|
|
|
5769 according to users' feedback. We would like to thank users who provide
|
|
|
5770 nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We
|
|
|
5771 are in a process of developing a new generation of general amber force
|
|
|
5772 field (gaff2). This version is a meta-version between gaff1 and gaff2.
|
|
|
5773 !!!Suggestions/criticisms/comments are always welcome !!!
|
|
|
5774 ---------------------------------------------------------------------------
|
|
|
5775
|
|
|
5776 Equilibrium Sources
|
|
|
5777 SOURCE1
|
|
|
5778 Authors: Frank H. Allen, Olga Kennard and David G. Watson
|
|
|
5779 Title : Tables of Bond lengths determined by X-ray and neutron
|
|
|
5780 diffraction. Part 1. Bond lengths in organic compounds
|
|
|
5781 Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19
|
|
|
5782
|
|
|
5783 SOURCE2
|
|
|
5784 Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
|
|
|
5785 R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G.
|
|
|
5786 Title : Molecular structures of gas-phase polyatomic molecules determined
|
|
|
5787 by spectroscopic methods
|
|
|
5788 Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619
|
|
|
5789
|
|
|
5790 SOURCE3
|
|
|
5791 Optimized geometries at MP2/6-31G* level
|
|
|
5792
|
|
|
5793 SOURCE4
|
|
|
5794 Optimized geometries at B3LYP/6-31G* level
|
|
|
5795
|
|
|
5796 Bond stretching parameter format
|
|
|
5797 atom_type force_constant equ. length source_ID occurrence rmsd
|
|
|
5798 xx-yy 581.1 1.288 SOURCE1 103 0.0100
|
|
|
5799
|
|
|
5800 atom_type force_constant equ. angle source_ID occurrence rmsd
|
|
|
5801 xx-yy-zz 35.450 103.620 SOURCE3 3 0.7078
|
|
|
5802
|
|
|
5803 ---------------------------------------------------------------------------
|
|
|
5804 Major changes from gaff.dat version 1.0
|
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5805
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5806 1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole)
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5807 only have cc or cd atom types (no c2). This is suggested by Gabriel
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5808 Rocklin from UCSF. This modification improves the planarity of
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5809 multiple-ring systems
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5810
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5811 2. New van der Waals parameters have been developed for br and i atom
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5812 types. The current parameters can well reproduce the experimental density
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5813 data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for
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5814 CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and
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5815 1.84, respectively. (Junmei, unpublished result)
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5816
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5817 3. New van der Waals parameters have been suggested by David Mobley for
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5818 c1, cg and ch atom types. The justification of the changes is discussed at
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5819 http://dx.doi.org/10.1021/ct800409d
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5820
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5821 4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed
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5822 or experimental drugs/bio-actives. Reliable bond length and bond angle
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5823 equilibrium parameters were obtained by statistics: each bond length
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5824 parameter must show up in at least five times and has a rmsd smaller than
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5825 0.02 angstroms; each bond angle parameter must show up at least five times
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5826 and has a rmsd smaller than 2.5 degrees. Those new parameters not showing
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5827 up in old gaff were directly added into gaff 1.x; and some low-quality
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5828 gaff parameters which show up less than five times or have large rmsd
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5829 values (>0.02 angstroms for bond length and >5 degrees for bond angles)
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5830 were replaced with those newly generated. Here are the numbers:
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5831
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5832 Bond length: 59 low quality parameters were replaced and 56 new parameters
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5833 were introduced.
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5834
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5835 Bond angle: 437 low quality parameters were replaced and 618 new
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5836 parameters were introduced.
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5837
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5838 ---------------------------------------------------------------------------
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5839
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