Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/data/OpenBabel/gaff.dat @ 9:2cff9609f2c7
Uploaded
| author | marcel |
|---|---|
| date | Tue, 15 Nov 2011 10:40:26 -0500 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/data/OpenBabel/gaff.dat Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,5169 @@ +AMBER General Force Field for organic mol., add. info. at the end (June, 2003) +c 12.01 0.616 Sp2 C carbonyl group +c1 12.01 0.360 Sp C +c2 12.01 0.360 Sp2 C +c3 12.01 0.878 Sp3 C +ca 12.01 0.360 Sp2 C in pure aromatic systems +cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. +cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp +cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems +cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc +ce 12.01 0.360 Inner Sp2 carbons in conjugated systems +cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce +cg 12.01 0.360 Inner Sp carbons in conjugated systems +ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg +cx 12.01 0.360 Sp3 carbons in triangle systems +cy 12.01 0.360 Sp3 carbons in square systems +cu 12.01 0.360 Sp2 carbons in triangle systems +cv 12.01 0.360 Sp2 carbons in square systems +h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group +h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group +h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group +h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group +h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group +ha 1.008 0.135 H bonded to aromatic carbon +hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group +hn 1.008 0.161 H bonded to nitrogen atoms +ho 1.008 0.135 Hydroxyl group +hp 1.008 0.135 H bonded to phosphate +hs 1.008 0.135 Hydrogen bonded to sulphur +hw 1.008 0.135 Hydrogen in water +hx 1.008 0.135 H bonded to C next to positively charged group +f 19.00 0.320 Fluorine +cl 35.45 1.910 Chlorine +br 79.90 2.880 Bromine +i 126.9 4.690 Iodine +n 14.01 0.530 Sp2 nitrogen in amide groups +n1 14.01 0.530 Sp N +n2 14.01 0.530 aliphatic Sp2 N with two connected atoms +n3 14.01 0.530 Sp3 N with three connected atoms +n4 14.01 0.530 Sp3 N with four connected atoms +na 14.01 0.530 Sp2 N with three connected atoms +nb 14.01 0.530 Sp2 N in pure aromatic systems +nc 14.01 0.530 Sp2 N in non-pure aromatic systems +nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc +ne 14.01 0.530 Inner Sp2 N in conjugated systems +nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne +nh 14.01 0.530 Amine N connected one or more aromatic rings +no 14.01 0.530 Nitro N +o 16.00 0.434 Oxygen with one connected atom +oh 16.00 0.465 Oxygen in hydroxyl group +os 16.00 0.465 Ether and ester oxygen +ow 16.00 0.465 Oxygen in water +p2 30.97 1.538 Phosphate with two connected atoms +p3 30.97 1.538 Phosphate with three connected atoms, such as PH3 +p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2 +p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3 +pb 30.97 1.538 Sp2 P in pure aromatic systems +pc 30.97 1.538 Sp2 P in non-pure aromatic systems +pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc +pe 30.97 1.538 Inner Sp2 P in conjugated systems +pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe +px 30.97 1.538 Special p4 in conjugated systems +py 30.97 1.538 Special p5 in conjugated systems +s 32.06 2.900 S with one connected atom +s2 32.06 2.900 S with two connected atom, involved at least one double bond +s4 32.06 2.900 S with three connected atoms +s6 32.06 2.900 S with four connected atoms +sh 32.06 2.900 Sp3 S connected with hydrogen +ss 32.06 2.900 Sp3 S in thio-ester and thio-ether +sx 32.06 2.900 Special s4 in conjugated systems +sy 32.06 2.900 Special s6 in conjugated systems + +hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss +ow-hw 553.0 0.9572 TIP3P water +br-br 123.2 2.542 SOURCE1 4 0.0000 0.0000 +br-c 240.3 1.946 SOURCE2 2 0.0285 0.0285 +br-c1 352.7 1.787 SOURCE2 4 0.0022 0.0024 +br-c2 278.7 1.883 SOURCE1 31 0.0000 0.0000 +br-c3 229.5 1.966 SOURCE1 100 0.0000 0.0000 +br-ca 269.6 1.897 SOURCE1 127 0.0028 0.0058 +br-cx 261.4 1.910 SOURCE1 8 0.0000 0.0000 +br-i 142.4 2.671 SOURCE1 2 0.0245 0.0245 +br-n 320.2 1.873 SOURCE3 4 0.0037 0.0046 +br-n1 330.4 1.860 SOURCE0 1 +br-n2 219.0 2.038 SOURCE3 5 0.0956 0.1082 +br-n3 265.9 1.952 SOURCE3 2 0.0000 0.0000 +br-n4 282.4 1.926 SOURCE3 3 0.0012 0.0013 +br-na 237.3 2.002 SOURCE3 7 0.1938 0.2156 +br-nh 270.9 1.944 SOURCE3 1 0.0000 0.0000 +br-no 191.0 2.101 SOURCE3 1 0.0000 0.0000 +br-o 278.9 1.800 SOURCE0 1 +br-oh 237.2 1.866 SOURCE3 1 0.0000 0.0000 +br-os 225.6 1.887 SOURCE3 2 0.0000 0.0000 +br-p2 174.3 2.210 SOURCE3 9 0.0470 0.0510 +br-p3 167.0 2.231 SOURCE3 3 0.0096 0.0101 +br-p4 188.8 2.171 SOURCE0 1 +br-p5 179.3 2.196 SOURCE3 3 0.0094 0.0099 +br-s 170.6 2.220 SOURCE0 1 +br-s4 134.3 2.341 SOURCE3 1 0.0000 0.0000 +br-s6 172.7 2.214 SOURCE3 3 0.0417 0.0443 +br-sh 174.4 2.209 SOURCE3 1 0.0000 0.0000 +br-ss 176.6 2.203 SOURCE3 3 0.0033 0.0035 +c -c 290.1 1.550 SOURCE1 31 0.0080 0.0100 +c -c1 379.8 1.460 SOURCE0 1 +c -c2 449.9 1.406 SOURCE3 2 0.0370 0.0370 +c -c3 328.3 1.508 SOURCE1 2949 0.0049 0.0060 +c -ca 349.7 1.487 SOURCE1 480 0.0031 0.0055 +c -cc 377.4 1.462 SOURCE3 132 0.0165 0.0210 +c -cd 377.4 1.462 SOURCE3 132 0.0165 0.0210 +c -ce 363.8 1.474 SOURCE1 601 0.0091 0.0105 +c -cf 363.8 1.474 SOURCE1 601 0.0091 0.0105 +c -cg 389.3 1.452 SOURCE3 2 0.0000 0.0000 +c -ch 389.3 1.452 SOURCE3 2 same as c -cg +c -cl 293.5 1.766 SOURCE3 6 0.0235 0.0250 +c -cu 441.4 1.412 SOURCE2 1 0.0000 0.0000 +c -cx 350.8 1.486 SOURCE1 105 0.0000 0.0000 +c -cy 308.5 1.529 SOURCE1 18 0.0000 0.0000 +c -f 387.9 1.325 SOURCE2 6 0.0140 0.0147 +c -ha 325.1 1.101 SOURCE3 53 0.0078 0.0102 +c -i 198.9 2.209 SOURCE3 4 0.0332 0.0365 +c -n 478.2 1.345 SOURCE1 1235 0.0162 0.0215 +c -n2 374.6 1.420 SOURCE0 1 +c -n4 255.5 1.546 SOURCE3 4 0.0388 0.0388 +c -nc 438.8 1.371 SOURCE3 2 0.0108 0.0108 +c -nd 438.8 1.371 SOURCE3 2 same as c -nc +c -ne 388.0 1.409 SOURCE3 3 0.0088 0.0094 +c -nf 388.0 1.409 SOURCE3 3 same as c -ne +c -no 260.1 1.540 SOURCE0 1 +c -o 648.0 1.214 SOURCE1 3682 0.0134 0.0165 +c -oh 466.4 1.306 SOURCE1 271 0.0026 0.0041 +c -os 411.3 1.343 SOURCE1 1044 0.0114 0.0171 +c -p2 210.3 1.900 SOURCE0 1 +c -p3 219.0 1.883 SOURCE3 6 0.0094 0.0129 +c -p4 220.6 1.880 SOURCE0 1 +c -p5 225.9 1.870 SOURCE0 1 +c -pe 204.9 1.911 SOURCE3 3 0.0023 0.0025 +c -pf 204.9 1.911 SOURCE3 3 same as c -pe +c -px 208.3 1.904 SOURCE3 1 0.0000 0.0000 +c -py 227.6 1.867 SOURCE3 6 0.0141 0.0199 +c -s 328.9 1.675 SOURCE1 401 0.0077 0.0128 +c -s4 200.4 1.870 SOURCE0 1 +c -s6 200.4 1.870 SOURCE0 1 +c -sh 249.6 1.781 SOURCE3 6 0.0157 0.0171 +c -ss 261.9 1.762 SOURCE1 20 0.0000 0.0000 +c -sx 193.3 1.885 SOURCE3 5 0.0070 0.0088 +c -sy 202.8 1.865 SOURCE3 5 0.0063 0.0085 +c1-c1 986.2 1.181 SOURCE1 265 0.0022 0.0031 +c1-c2 625.0 1.307 SOURCE1 18 0.0000 0.0000 +c1-c3 368.3 1.470 SOURCE1 215 0.0013 0.0017 +c1-ca 404.1 1.440 SOURCE0 1 +c1-cg 845.8 1.222 SOURCE3 22 0.0074 0.0101 +c1-ch 845.8 1.222 SOURCE3 22 same as c1-cg +c1-cl 419.7 1.631 SOURCE2 6 0.0046 0.0050 +c1-cx 399.1 1.444 SOURCE1 38 0.0000 0.0000 +c1-f 469.4 1.270 SOURCE2 2 0.0085 0.0085 +c1-ha 375.9 1.066 SOURCE3 63 0.0022 0.0035 +c1-hc 385.6 1.060 SOURCE0 1 +c1-i 318.8 1.989 SOURCE2 4 0.0025 0.0032 +c1-n 503.0 1.330 SOURCE0 1 +c1-n1 1014.5 1.138 SOURCE1 170 0.0038 0.0055 +c1-n2 769.8 1.210 SOURCE3 5 0.0089 0.0115 +c1-n3 409.8 1.392 SOURCE2 1 0.0000 0.0000 +c1-n4 378.2 1.417 SOURCE3 3 0.0030 0.0032 +c1-na 452.0 1.362 SOURCE3 8 0.0031 0.0034 +c1-ne 741.8 1.220 SOURCE3 1 0.0000 0.0000 +c1-nf 741.8 1.220 SOURCE3 1 same as c1-ne +c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027 +c1-nh 465.7 1.353 SOURCE3 3 0.0025 0.0027 +c1-no 393.0 1.405 SOURCE3 3 0.0004 0.0005 +c1-o 777.0 1.166 SOURCE2 9 0.0044 0.0052 +c1-oh 435.6 1.326 SOURCE3 1 0.0000 0.0000 +c1-os 437.1 1.325 SOURCE3 3 0.0139 0.0148 +c1-p2 289.3 1.770 SOURCE0 1 +c1-p3 275.1 1.790 SOURCE0 1 +c1-p4 275.1 1.790 SOURCE0 1 +c1-p5 302.2 1.753 SOURCE3 2 0.0000 0.0000 +c1-s 371.8 1.630 SOURCE1 14 0.0000 0.0000 +c1-s2 410.0 1.595 SOURCE3 1 0.0000 0.0000 +c1-s4 272.9 1.746 SOURCE3 2 0.0000 0.0000 +c1-s6 290.4 1.722 SOURCE3 2 0.0000 0.0000 +c1-sh 324.5 1.680 SOURCE0 1 +c1-ss 325.4 1.679 SOURCE1 10 0.0000 0.0000 +c2-c2 589.7 1.324 SOURCE1 974 0.0048 0.0096 +c2-c3 328.3 1.508 SOURCE1 2536 0.0016 0.0021 +c2-ca 357.2 1.480 SOURCE0 1 +c2-cc 522.6 1.360 SOURCE1 771 0.0152 0.0185 +c2-cd 522.6 1.360 SOURCE1 771 0.0152 0.0185 +c2-ce 560.5 1.339 SOURCE3 62 0.0085 0.0128 +c2-cf 560.5 1.339 SOURCE3 62 same as c2-ce +c2-cl 328.8 1.722 SOURCE1 163 0.0093 0.0098 +c2-cu 573.9 1.332 SOURCE2 1 0.0000 0.0000 +c2-cx 333.3 1.503 SOURCE2 1 0.0000 0.0000 +c2-cy 309.4 1.528 SOURCE2 1 0.0000 0.0000 +c2-f 368.7 1.340 SOURCE1 34 0.0000 0.0000 +c2-h4 348.6 1.084 SOURCE3 40 0.0037 0.0058 +c2-h5 357.5 1.078 SOURCE3 3 0.0061 0.0067 +c2-ha 344.3 1.087 SOURCE3 797 0.0030 0.0046 +c2-hc 344.3 1.087 SOURCE3 789 0.0030 0.0046 +c2-hx 350.1 1.083 SOURCE3 3 0.0008 0.0008 +c2-i 223.2 2.153 SOURCE3 2 0.0000 0.0000 +c2-n 390.5 1.407 SOURCE3 9 0.0109 0.0124 +c2-n1 546.0 1.306 SOURCE3 4 0.0161 0.0161 +c2-n2 581.1 1.288 SOURCE1 103 0.0095 0.0100 +c2-n3 486.3 1.340 SOURCE0 1 +c2-n4 309.1 1.482 SOURCE3 5 0.0047 0.0064 +c2-na 411.1 1.391 SOURCE3 31 0.0271 0.0289 +c2-nc 533.0 1.313 SOURCE1 99 0.0065 0.0095 +c2-nd 533.0 1.313 SOURCE1 99 same as c2-nc +c2-ne 597.7 1.280 SOURCE3 37 0.0090 0.0110 +c2-nf 597.7 1.280 SOURCE3 37 same as c2-ne +c2-nh 462.6 1.355 SOURCE3 38 0.0385 0.0413 +c2-no 327.6 1.463 SOURCE3 4 0.0013 0.0013 +c2-o 546.2 1.261 SOURCE3 4 0.0144 0.0144 +c2-oh 425.4 1.333 SOURCE1 53 0.0000 0.0000 +c2-os 392.6 1.357 SOURCE1 315 0.0088 0.0097 +c2-p2 375.9 1.670 SOURCE3 62 0.0078 0.0147 +c2-p3 246.6 1.834 SOURCE3 5 0.0041 0.0042 +c2-p4 254.0 1.822 SOURCE0 1 +c2-p5 255.2 1.820 SOURCE0 1 +c2-pe 355.3 1.691 SOURCE3 52 0.0318 0.0542 +c2-pf 355.3 1.691 SOURCE3 52 same as c2-pe +c2-s 281.5 1.734 SOURCE3 4 0.0034 0.0034 +c2-s2 393.1 1.610 SOURCE2 1 0.0000 0.0000 +c2-s4 263.2 1.760 SOURCE0 1 +c2-s6 263.2 1.760 SOURCE0 1 +c2-sh 255.3 1.772 SOURCE3 3 0.0068 0.0072 +c2-ss 280.0 1.736 SOURCE1 209 0.0135 0.0155 +c3-c3 303.1 1.535 SOURCE1 14664 0.0043 0.0048 +c3-ca 323.5 1.513 SOURCE1 1813 0.0000 0.0000 +c3-cc 337.3 1.499 SOURCE3 50 0.0059 0.0096 +c3-cd 337.3 1.499 SOURCE3 50 0.0059 0.0096 +c3-ce 331.3 1.505 SOURCE3 9 0.0019 0.0024 +c3-cf 331.3 1.505 SOURCE3 9 same as c3-ce +c3-cl 279.0 1.786 SOURCE1 267 0.0151 0.0194 +c3-cu 359.4 1.478 SOURCE1 7 0.0000 0.0000 +c3-cv 347.6 1.489 SOURCE1 11 0.0000 0.0000 +c3-cx 322.5 1.514 SOURCE1 712 0.0044 0.0045 +c3-cy 308.5 1.529 SOURCE1 376 0.0000 0.0000 +c3-f 363.8 1.344 SOURCE1 617 0.0241 0.0281 +c3-h1 335.9 1.093 SOURCE3 2175 0.0045 0.0082 +c3-h2 326.4 1.100 SOURCE3 66 0.0110 0.0280 +c3-h3 335.9 1.093 SOURCE2 1 0.0000 0.0000 +c3-hc 337.3 1.092 SOURCE3 2815 0.0040 0.0059 +c3-hx 338.7 1.091 SOURCE3 146 0.0023 0.0066 +c3-i 219.1 2.162 SOURCE1 15 0.0000 0.0000 +c3-n 330.6 1.460 SOURCE1 187 0.0065 0.0079 +c3-n1 325.1 1.470 SOURCE3 +c3-n2 313.8 1.477 SOURCE1 129 0.0136 0.0138 +c3-n3 320.6 1.470 SOURCE1 1678 0.0013 0.0017 +c3-n4 293.6 1.499 SOURCE1 1370 0.0000 0.0000 +c3-na 334.7 1.456 SOURCE3 23 0.0096 0.0119 +c3-nc 334.7 1.456 SOURCE3 9 0.0091 0.0109 +c3-nd 334.7 1.456 SOURCE3 9 same as c3-nc +c3-nh 332.7 1.458 SOURCE3 27 0.0067 0.0085 +c3-no 265.4 1.533 SOURCE1 83 0.0163 0.0212 +c3-o 422.6 1.335 SOURCE3 4 0.0100 0.0100 +c3-oh 314.1 1.426 SOURCE1 914 0.0110 0.0129 +c3-os 301.5 1.439 SOURCE1 3123 0.0112 0.0126 +c3-p2 234.3 1.855 SOURCE3 9 0.0100 0.0125 +c3-p3 240.6 1.844 SOURCE3 109 0.0091 0.0107 +c3-p4 247.2 1.833 SOURCE3 29 0.0091 0.0138 +c3-p5 259.7 1.813 SOURCE1 84 0.0000 0.0000 +c3-px 252.7 1.824 SOURCE3 28 0.0079 0.0098 +c3-py 259.7 1.813 SOURCE3 13 0.0144 0.0163 +c3-s 212.9 1.845 SOURCE3 4 0.0185 0.0185 +c3-s4 233.8 1.807 SOURCE1 139 0.0022 0.0023 +c3-s6 254.0 1.774 SOURCE1 118 0.0080 0.0103 +c3-sh 225.3 1.822 SOURCE3 12 0.0042 0.0051 +c3-ss 225.8 1.821 SOURCE1 358 0.0049 0.0075 +c3-sx 232.6 1.809 SOURCE3 30 0.0050 0.0067 +c3-sy 248.9 1.782 SOURCE3 31 0.0034 0.0039 +ca-ca 478.4 1.387 SOURCE1 6228 0.0096 0.0147 +ca-cc 411.7 1.434 SOURCE1 80 0.0000 0.0000 +ca-cd 411.7 1.434 SOURCE1 80 0.0000 0.0000 +ca-ce 366.0 1.472 SOURCE1 71 0.0029 0.0030 +ca-cf 366.0 1.472 SOURCE1 71 0.0029 0.0030 +ca-cg 406.6 1.438 SOURCE1 71 0.0045 0.0045 +ca-ch 406.6 1.438 SOURCE1 71 0.0045 0.0045 +ca-cl 322.8 1.729 SOURCE1 704 0.0095 0.0095 +ca-cp 466.1 1.395 SOURCE3 14 0.0098 0.0110 +ca-cx 350.8 1.486 SOURCE1 98 0.0064 0.0118 +ca-f 363.8 1.344 SOURCE1 205 0.0069 0.0089 +ca-h4 342.9 1.088 SOURCE3 57 0.0016 0.0026 +ca-h5 347.2 1.085 SOURCE3 15 0.0038 0.0048 +ca-ha 344.3 1.087 SOURCE3 1496 0.0024 0.0045 +ca-i 252.4 2.095 SOURCE1 51 0.0000 0.0000 +ca-n 372.3 1.422 SOURCE3 9 0.0092 0.0098 +ca-n1 398.1 1.400 SOURCE3 +ca-n2 320.6 1.470 SOURCE2 1 0.0000 0.0000 +ca-n4 325.6 1.465 SOURCE1 23 0.0000 0.0000 +ca-na 470.3 1.350 SOURCE1 150 0.0091 0.0103 +ca-nb 483.1 1.342 SOURCE3 104 0.0052 0.0076 +ca-nc 492.9 1.336 SOURCE1 1826 0.0012 0.0020 +ca-nd 492.9 1.336 SOURCE1 1826 0.0012 0.0020 +ca-ne 361.8 1.431 SOURCE1 52 0.0000 0.0000 +ca-nf 361.8 1.431 SOURCE1 52 0.0000 0.0000 +ca-nh 449.0 1.364 SOURCE1 137 0.0084 0.0085 +ca-no 322.6 1.468 SOURCE1 556 0.0000 0.0000 +ca-o 519.7 1.275 SOURCE3 2 0.0000 0.0000 +ca-oh 386.1 1.362 SOURCE1 551 0.0000 0.0000 +ca-os 372.4 1.373 SOURCE1 1092 0.0048 0.0071 +ca-p2 243.0 1.840 SOURCE0 1 +ca-p3 252.7 1.824 SOURCE1 145 0.0171 0.0187 +ca-p4 264.3 1.806 SOURCE0 1 +ca-p5 271.6 1.795 SOURCE1 571 0.0020 0.0028 +ca-pe 249.6 1.829 SOURCE3 10 0.0034 0.0042 +ca-pf 249.6 1.829 SOURCE3 10 0.0034 0.0042 +ca-px 252.1 1.825 SOURCE3 5 0.0153 0.0168 +ca-py 268.3 1.800 SOURCE3 3 0.0051 0.0054 +ca-s 277.9 1.739 SOURCE3 2 0.0000 0.0000 +ca-s4 245.2 1.788 SOURCE1 51 0.0038 0.0048 +ca-s6 263.9 1.759 SOURCE1 229 0.0030 0.0036 +ca-sh 245.8 1.787 SOURCE3 2 0.0055 0.0055 +ca-ss 256.6 1.770 SOURCE1 297 0.0034 0.0041 +ca-sx 233.8 1.807 SOURCE3 3 0.0015 0.0016 +ca-sy 247.7 1.784 SOURCE3 13 0.0068 0.0094 +cc-cc 418.3 1.429 SOURCE1 740 0.0058 0.0069 +cc-cd 504.0 1.371 SOURCE3 523 0.0156 0.0217 +cc-cf 519.2 1.362 SOURCE3 1 0.0000 0.0000 +cc-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000 +cc-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000 +cc-cl 348.3 1.700 SOURCE3 1 0.0000 0.0000 +cc-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037 +cc-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051 +cc-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039 +cc-n 426.0 1.380 SOURCE3 56 0.0075 0.0109 +cc-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096 +cc-na 438.8 1.371 SOURCE3 440 0.0107 0.0144 +cc-nc 431.6 1.376 SOURCE1 88 0.0000 0.0000 +cc-nd 494.6 1.335 SOURCE3 203 0.0171 0.0239 +cc-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040 +cc-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077 +cc-os 376.1 1.370 SOURCE3 86 0.0139 0.0192 +cc-pd 318.2 1.733 SOURCE3 84 same as cd-pc +cc-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194 +cd-cd 418.3 1.429 SOURCE1 740 0.0058 0.0069 +cd-cd 504.0 1.371 SOURCE3 523 same as cc-cd +cd-ce 519.2 1.362 SOURCE3 1 same as cc-cf +cd-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000 +cd-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000 +cd-cl 348.3 1.700 SOURCE3 1 same as cc-cl +cd-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037 +cd-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051 +cd-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039 +cd-n 426.0 1.380 SOURCE3 56 0.0075 0.0109 +cd-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096 +cd-na 438.8 1.371 SOURCE3 440 0.0107 0.0144 +cd-nc 494.6 1.335 SOURCE3 203 0.0171 0.0239 +cd-nd 431.6 1.376 SOURCE1 88 0.0000 0.0000 +cd-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040 +cd-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077 +cd-os 376.1 1.370 SOURCE3 86 0.0139 0.0192 +cd-pc 318.2 1.733 SOURCE3 84 0.0088 0.0161 +cd-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194 +ce-ce 390.5 1.451 SOURCE1 66 0.0060 0.0060 +ce-cf 562.4 1.338 SOURCE1 543 0.0035 0.0045 +ce-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000 +ce-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000 +ce-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056 +ce-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121 +ce-n2 599.8 1.279 SOURCE1 75 0.0000 0.0000 +ce-ne 381.8 1.414 SOURCE3 7 0.0093 0.0103 +ce-nh 484.7 1.341 SOURCE3 1 0.0000 0.0000 +ce-p2 259.1 1.814 SOURCE0 1 +ce-pe 256.5 1.818 SOURCE3 8 0.0090 0.0108 +ce-px 254.6 1.821 SOURCE3 6 0.0034 0.0046 +ce-py 272.3 1.794 SOURCE3 5 0.0034 0.0045 +ce-s 324.5 1.680 SOURCE0 1 +ce-sx 239.7 1.797 SOURCE3 5 0.0080 0.0082 +ce-sy 248.9 1.782 SOURCE3 5 0.0105 0.0114 +cf-cf 390.5 1.451 SOURCE1 66 0.0060 0.0060 +cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf +cf-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000 +cf-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000 +cf-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056 +cf-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121 +cf-n2 599.8 1.279 SOURCE1 75 same as ce-n2 +cf-nf 381.8 1.414 SOURCE3 7 same as ce-ne +cf-nh 484.7 1.341 SOURCE3 1 same as ce-nh +cf-p2 259.1 1.814 SOURCE0 1 same as ce-p2 +cf-pf 256.5 1.818 SOURCE3 8 same as ce-pe +cf-px 254.6 1.821 SOURCE3 6 same as ce-px +cf-py 272.3 1.794 SOURCE3 5 same as ce-py +cf-s 324.5 1.680 SOURCE0 1 same as ce- s +cf-sx 239.7 1.797 SOURCE3 5 same as ce-sx +cf-sy 248.9 1.782 SOURCE3 5 same as ce-sy +cg-cg 494.2 1.377 SOURCE1 42 0.0000 0.0000 +cg-ch 949.5 1.191 SOURCE1 80 0.0015 0.0015 +cg-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018 +cg-ne 450.5 1.363 SOURCE3 4 0.0189 0.0204 +cg-pe 429.8 1.621 SOURCE3 11 0.1928 0.2008 +ch-ch 494.2 1.377 SOURCE1 42 0.0000 0.0000 +ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch +ch-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018 +ch-nf 450.5 1.363 SOURCE3 4 same as cg-ne +ch-pf 429.8 1.621 SOURCE3 11 same as cg-pe +cl-cl 143.3 2.267 SOURCE1 2 0.0395 0.0395 +cl-cx 301.8 1.755 SOURCE1 64 0.0000 0.0000 +cl-cy 292.0 1.768 SOURCE2 2 0.0070 0.0070 +cl-f 298.6 1.648 SOURCE2 2 0.0500 0.0500 +cl-i 163.5 2.550 SOURCE1 6 0.0605 0.0893 +cl-n 331.8 1.728 SOURCE3 3 0.0107 0.0113 +cl-n1 431.6 1.630 SOURCE0 1 +cl-n2 263.4 1.819 SOURCE3 6 0.0784 0.1020 +cl-n3 298.6 1.769 SOURCE3 4 0.0070 0.0095 +cl-n4 311.1 1.753 SOURCE3 4 0.0085 0.0098 +cl-na 253.2 1.835 SOURCE3 7 0.1858 0.2083 +cl-nh 303.2 1.763 SOURCE3 1 0.0000 0.0000 +cl-no 250.1 1.840 SOURCE2 1 0.0000 0.0000 +cl-o 557.6 1.483 SOURCE3 4 0.0000 0.0000 +cl-oh 309.7 1.690 SOURCE2 1 0.0000 0.0000 +cl-os 278.8 1.730 SOURCE3 4 0.0000 0.0000 +cl-p2 217.5 2.070 SOURCE3 6 0.0086 0.0108 +cl-p3 249.4 2.008 SOURCE1 111 0.0000 0.0000 +cl-p4 249.4 2.008 SOURCE1 111 0.0000 0.0000 +cl-p5 249.4 2.008 SOURCE1 111 0.0000 0.0000 +cl-pb 255.6 1.997 SOURCE1 46 0.0000 0.0000 +cl-s 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cl-s2 172.7 2.161 SOURCE2 1 0.0000 0.0000 +cl-s4 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cl-s6 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cl-sh 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cl-ss 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cl-sx 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cl-sy 208.7 2.072 SOURCE1 6 0.0000 0.0000 +cp-cp 346.5 1.490 SOURCE1 242 0.0007 0.0010 +cp-nb 470.3 1.350 SOURCE3 2 0.0000 0.0000 +cq-cq 346.5 1.490 SOURCE1 242 0.0007 0.0010 +cu-cu 653.7 1.294 SOURCE1 10 0.0000 0.0000 +cu-cx 327.3 1.509 SOURCE1 20 0.0000 0.0000 +cu-ha 353.0 1.081 SOURCE2 3 0.0104 0.0111 +cv-cv 568.1 1.335 SOURCE1 25 0.0000 0.0000 +cv-cy 323.5 1.513 SOURCE1 50 0.0000 0.0000 +cv-ha 344.3 1.087 SOURCE3 2 0.0000 0.0000 +cx-cv 328.3 1.508 SOURCE1 2536 Same as +cx-cx 337.3 1.499 SOURCE1 1204 0.0159 0.0183 +cx-cy 321.5 1.515 SOURCE3 2 0.0000 0.0000 +cx-f 347.2 1.358 SOURCE2 3 0.0047 0.0050 +cx-h1 344.3 1.087 SOURCE3 10 0.0013 0.0017 +cx-h2 350.1 1.083 SOURCE3 2 0.0000 0.0000 +cx-hc 345.8 1.086 SOURCE3 44 0.0009 0.0011 +cx-n 315.7 1.475 SOURCE3 1 0.0000 0.0000 +cx-n2 309.1 1.482 SOURCE3 2 0.0000 0.0000 +cx-n3 318.7 1.472 SOURCE1 134 0.0000 0.0000 +cx-oh 387.4 1.361 SOURCE3 3 0.0017 0.0018 +cx-os 320.1 1.420 SOURCE3 7 0.0205 0.0222 +cx-p3 227.6 1.867 SOURCE2 1 0.0000 0.0000 +cx-s4 225.3 1.822 SOURCE2 1 0.0000 0.0000 +cx-s6 283.7 1.731 SOURCE2 1 0.0000 0.0000 +cx-ss 229.2 1.815 SOURCE2 1 0.0000 0.0000 +cy-cy 286.8 1.554 SOURCE1 742 0.0013 0.0041 +cy-h1 330.4 1.097 SOURCE3 17 0.0042 0.0058 +cy-hc 334.5 1.094 SOURCE3 63 0.0012 0.0014 +cy-n3 307.2 1.484 SOURCE1 21 0.0000 0.0000 +cy-oh 325.2 1.415 SOURCE3 2 0.0000 0.0000 +cy-os 280.7 1.462 SOURCE3 4 0.0101 0.0101 +f -n 391.7 1.397 SOURCE3 3 0.0106 0.0112 +f -n1 375.7 1.410 SOURCE0 1 +f -n2 337.5 1.444 SOURCE3 5 0.0292 0.0377 +f -n3 380.6 1.406 SOURCE1 9 0.0000 0.0000 +f -n4 526.8 1.308 SOURCE3 2 0.0000 0.0000 +f -na 374.5 1.411 SOURCE3 7 0.0537 0.0611 +f -nh 357.1 1.426 SOURCE3 3 0.0080 0.0085 +f -no 314.4 1.467 SOURCE2 1 0.0000 0.0000 +f -o 442.2 1.330 SOURCE0 1 +f -oh 305.4 1.444 SOURCE3 1 0.0000 0.0000 +f -os 326.2 1.423 SOURCE3 2 0.0000 0.0000 +f -p2 287.3 1.536 SOURCE3 7 0.1437 0.2054 +f -p3 254.5 1.578 SOURCE2 8 0.0093 0.0103 +f -p4 246.0 1.590 SOURCE0 1 +f -p5 253.8 1.579 SOURCE1 72 0.0000 0.0000 +f -s 233.3 1.660 SOURCE0 1 +f -s2 244.4 1.643 SOURCE2 1 0.0000 0.0000 +f -s4 282.4 1.591 SOURCE2 4 0.0065 0.0065 +f -s6 312.1 1.556 SOURCE2 5 0.0163 0.0220 +f -sh 240.4 1.649 SOURCE3 1 0.0000 0.0000 +f -ss 250.5 1.634 SOURCE3 3 0.0147 0.0156 +hn-n 410.2 1.009 SOURCE3 149 0.0089 0.0098 +hn-n1 455.1 0.986 SOURCE2 1 0.0000 0.0000 +hn-n2 375.5 1.029 SOURCE3 108 0.0070 0.0096 +hn-n3 394.1 1.018 SOURCE3 157 0.0063 0.0086 +hn-n4 369.0 1.033 SOURCE3 264 0.0054 0.0082 +hn-na 406.6 1.011 SOURCE3 46 0.0076 0.0107 +hn-nh 401.2 1.014 SOURCE3 209 0.0068 0.0091 +hn-no 385.6 1.023 SOURCE3 1 0.0000 0.0000 +ho-o 357.9 0.981 SOURCE3 1 0.0000 0.0000 +ho-oh 369.6 0.974 SOURCE3 367 0.0069 0.0105 +hp-p2 385.1 1.336 SOURCE3 87 0.1430 0.1706 +hp-p3 303.1 1.409 SOURCE3 101 0.0170 0.0617 +hp-p4 368.7 1.349 SOURCE3 17 0.1277 0.1577 +hp-p5 305.0 1.407 SOURCE3 7 0.0049 0.0062 +hs-s 286.4 1.353 SOURCE3 1 0.0000 0.0000 +hs-s4 266.4 1.375 SOURCE3 5 0.0004 0.0004 +hs-s6 280.8 1.359 SOURCE3 5 0.0012 0.0015 +hs-sh 302.2 1.337 SOURCE3 98 0.0150 0.0486 +i -i 109.2 2.917 SOURCE1 1 0.0000 0.0000 +i -n 278.3 2.098 SOURCE3 5 0.0153 0.0156 +i -n1 302.1 2.060 SOURCE0 1 +i -n2 182.6 2.304 SOURCE3 6 0.1010 0.1186 +i -n3 231.8 2.185 SOURCE3 3 0.0412 0.0437 +i -n4 246.6 2.155 SOURCE3 3 0.0158 0.0168 +i -na 260.5 2.129 SOURCE3 8 0.0838 0.1276 +i -nh 249.2 2.150 SOURCE3 1 0.0000 0.0000 +i -no 211.0 2.231 SOURCE3 1 0.0000 0.0000 +i -o 323.8 1.980 SOURCE0 1 +i -oh 247.9 2.101 SOURCE3 2 0.0000 0.0000 +i -os 233.6 2.129 SOURCE3 3 0.0138 0.0146 +i -p2 108.2 2.643 SOURCE3 6 0.0266 0.0297 +i -p3 123.6 2.566 SOURCE3 3 0.0015 0.0016 +i -p4 183.0 2.352 SOURCE3 4 0.2600 0.2600 +i -p5 117.3 2.596 SOURCE3 3 0.0135 0.0143 +i -s 175.1 2.430 SOURCE0 1 +i -s4 82.8 2.870 SOURCE0 1 +i -s6 82.8 2.870 SOURCE3 1 0.0000 0.0000 +i -sh 138.5 2.560 SOURCE0 1 +i -ss 135.9 2.571 SOURCE3 3 0.0061 0.0065 +n -n 469.7 1.390 SOURCE3 5 0.0035 0.0038 +n -n1 553.9 1.340 SOURCE0 1 +n -n2 499.7 1.371 SOURCE3 9 0.0164 0.0200 +n -n3 443.3 1.408 SOURCE3 5 0.0077 0.0087 +n -n4 410.8 1.432 SOURCE3 5 0.0096 0.0098 +n -na 486.8 1.379 SOURCE3 11 0.0052 0.0071 +n -nc 532.1 1.352 SOURCE3 4 0.0055 0.0058 +n -nd 532.1 1.352 SOURCE3 4 same as n -nc +n -nh 437.7 1.412 SOURCE3 4 0.0035 0.0037 +n -no 381.2 1.456 SOURCE3 4 0.0278 0.0327 +n -o 646.6 1.264 SOURCE3 9 0.0336 0.0381 +n -oh 395.4 1.410 SOURCE3 6 0.0078 0.0106 +n -os 372.3 1.429 SOURCE3 7 0.0364 0.0528 +n -p2 310.3 1.733 SOURCE3 8 0.0143 0.0217 +n -p3 282.2 1.770 SOURCE3 9 0.0102 0.0118 +n -p4 309.5 1.734 SOURCE3 1 0.0000 0.0000 +n -p5 327.0 1.713 SOURCE3 4 0.0084 0.0109 +n -pc 304.8 1.740 SOURCE3 3 0.0009 0.0010 +n -pd 304.8 1.740 SOURCE3 3 same as n -pc +n -s 247.5 1.767 SOURCE3 3 0.0011 0.0011 +n -s4 238.2 1.782 SOURCE3 4 0.0154 0.0214 +n -s6 270.8 1.732 SOURCE3 4 0.0177 0.0224 +n -sh 273.6 1.728 SOURCE3 4 0.0108 0.0128 +n -ss 281.6 1.717 SOURCE3 7 0.0120 0.0133 +n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000 +n1-n1 1365.7 1.100 SOURCE3 +n1-n2 857.4 1.216 SOURCE1 19 0.0000 0.0000 +n1-n3 535.7 1.350 SOURCE0 1 +n1-n4 518.2 1.360 SOURCE0 1 +n1-na 535.7 1.350 SOURCE0 1 +n1-nc 857.4 1.216 SOURCE1 38 0.0000 0.0000 +n1-nd 857.4 1.216 SOURCE1 38 0.0000 0.0000 +n1-ne 751.9 1.252 SOURCE2 1 0.0000 0.0000 +n1-nf 751.9 1.252 SOURCE2 1 same as n1-ne +n1-nh 553.9 1.340 SOURCE0 1 +n1-no 454.8 1.400 SOURCE0 1 +n1-o 617.5 1.277 SOURCE3 5 0.0340 0.0438 +n1-oh 569.8 1.300 SOURCE0 1 +n1-os 550.5 1.310 SOURCE0 1 +n1-p2 358.8 1.678 SOURCE3 2 0.0282 0.0282 +n1-p3 376.7 1.660 SOURCE0 1 +n1-p4 353.0 1.680 SOURCE3 +n1-p5 482.7 1.571 SOURCE1 132 0.0000 0.0000 +n1-s 328.7 1.659 SOURCE3 6 0.0693 0.0789 +n1-s2 604.3 1.449 SOURCE2 2 0.0010 0.0010 +n1-s4 336.8 1.650 SOURCE0 1 +n1-s6 670.3 1.416 SOURCE2 2 0.0000 0.0000 +n1-sh 376.1 1.610 SOURCE0 1 +n1-ss 376.1 1.610 SOURCE0 1 +n2-n2 702.7 1.271 SOURCE3 27 0.0228 0.0347 +n2-n3 574.8 1.329 SOURCE2 1 0.0000 0.0000 +n2-n4 200.8 1.679 SOURCE3 7 0.2778 0.3138 +n2-na 450.4 1.403 SOURCE3 14 0.0399 0.0575 +n2-nc 743.9 1.255 SOURCE1 13 same as n2-nd +n2-nd 743.9 1.255 SOURCE1 13 0.0000 0.0000 +n2-ne 685.5 1.278 SOURCE3 30 0.0224 0.0302 +n2-nf 685.5 1.278 SOURCE3 30 same as n2-ne +n2-nh 525.1 1.356 SOURCE3 22 0.0218 0.0300 +n2-no 231.9 1.626 SOURCE3 4 0.1591 0.1933 +n2-o 789.9 1.209 SOURCE3 20 0.0284 0.0344 +n2-oh 416.2 1.394 SOURCE1 67 0.0000 0.0000 +n2-os 400.5 1.406 SOURCE3 10 0.0120 0.0147 +n2-p2 438.3 1.605 SOURCE3 35 0.0392 0.0737 +n2-p3 286.5 1.764 SOURCE3 7 0.0320 0.0374 +n2-p4 317.7 1.724 SOURCE0 1 +n2-p5 445.8 1.599 SOURCE1 7 0.0000 0.0000 +n2-pe 527.9 1.540 SOURCE3 20 0.1112 0.1392 +n2-pf 527.9 1.540 SOURCE3 20 same as n2-pe +n2-s 458.1 1.541 SOURCE1 37 0.0000 0.0000 +n2-s2 499.0 1.512 SOURCE2 1 0.0000 0.0000 +n2-s4 376.1 1.610 SOURCE0 1 +n2-s6 468.9 1.533 SOURCE3 3 0.0144 0.0144 +n2-sh 266.6 1.738 SOURCE3 5 0.0405 0.0511 +n2-ss 331.4 1.656 SOURCE1 36 0.0000 0.0000 +n3-n3 383.6 1.454 SOURCE1 44 0.0000 0.0000 +n3-n4 434.9 1.414 SOURCE1 13 0.0000 0.0000 +n3-na 426.7 1.420 SOURCE1 68 0.0000 0.0000 +n3-nh 426.7 1.420 SOURCE1 68 0.0000 0.0000 +n3-no 394.5 1.445 SOURCE3 3 0.0196 0.0208 +n3-o 564.0 1.303 SOURCE3 4 0.1197 0.1217 +n3-oh 413.5 1.396 SOURCE1 28 0.0000 0.0000 +n3-os 359.6 1.440 SOURCE1 34 0.0301 0.0315 +n3-p2 366.6 1.670 SOURCE0 1 +n3-p3 312.8 1.730 SOURCE1 40 0.0000 0.0000 +n3-p4 341.1 1.697 SOURCE1 88 0.0000 0.0000 +n3-p5 373.6 1.663 SOURCE1 501 0.0033 0.0086 +n3-s 232.3 1.792 SOURCE3 3 0.0168 0.0178 +n3-s4 251.3 1.761 SOURCE3 6 0.0563 0.0766 +n3-s6 353.8 1.632 SOURCE1 99 0.0090 0.0136 +n3-sh 265.9 1.739 SOURCE3 3 0.0145 0.0154 +n3-ss 277.9 1.722 SOURCE3 5 0.0172 0.0207 +n4-n4 349.9 1.484 SOURCE3 4 0.0089 0.0089 +n4-na 407.0 1.435 SOURCE3 9 0.0242 0.0390 +n4-nh 369.7 1.466 SOURCE3 5 0.0097 0.0108 +n4-no 354.2 1.480 SOURCE0 1 +n4-o 463.6 1.361 SOURCE3 3 0.0039 0.0041 +n4-oh 408.2 1.400 SOURCE3 3 0.0108 0.0115 +n4-os 381.8 1.421 SOURCE3 5 0.0225 0.0249 +n4-p2 185.9 1.942 SOURCE3 10 0.0514 0.0643 +n4-p3 215.1 1.880 SOURCE3 5 0.0143 0.0146 +n4-p4 187.6 1.938 SOURCE3 1 0.0000 0.0000 +n4-p5 242.9 1.830 SOURCE3 5 0.0082 0.0087 +n4-py 204.2 1.902 SOURCE3 4 0.0000 0.0000 +n4-s 210.3 1.832 SOURCE3 3 0.0004 0.0004 +n4-s4 151.0 1.972 SOURCE3 3 0.0187 0.0198 +n4-s6 172.7 1.914 SOURCE3 5 0.0414 0.0432 +n4-sh 221.5 1.811 SOURCE3 3 0.0025 0.0027 +n4-ss 221.0 1.812 SOURCE3 5 0.0061 0.0064 +na-na 453.3 1.401 SOURCE1 40 0.0000 0.0000 +na-nc 535.7 1.350 SOURCE3 152 0.0117 0.0180 +na-nd 535.7 1.350 SOURCE3 152 0.0117 0.0180 +na-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000 +na-no 401.9 1.439 SOURCE3 9 0.0241 0.0289 +na-o 644.3 1.265 SOURCE1 25 0.0345 0.0347 +na-oh 412.2 1.397 SOURCE3 9 0.0161 0.0217 +na-os 355.2 1.444 SOURCE3 45 0.0349 0.0423 +na-p2 297.8 1.749 SOURCE3 11 0.0164 0.0192 +na-p3 288.0 1.762 SOURCE3 8 0.0101 0.0113 +na-p4 492.4 1.564 SOURCE3 5 0.2116 0.2161 +na-p5 325.3 1.715 SOURCE3 11 0.0197 0.0238 +na-pc 311.1 1.732 SOURCE3 81 0.0124 0.0207 +na-pd 311.1 1.732 SOURCE3 81 same as na-pc +na-py 327.8 1.712 SOURCE3 2 0.0000 0.0000 +na-s 248.7 1.765 SOURCE3 8 0.0083 0.0095 +na-s4 231.7 1.793 SOURCE3 10 0.0316 0.0421 +na-s6 274.3 1.727 SOURCE3 10 0.0169 0.0201 +na-sh 278.6 1.721 SOURCE3 9 0.0101 0.0113 +na-ss 270.1 1.733 SOURCE3 38 0.0280 0.0412 +na-sy 274.3 1.727 SOURCE3 1 +nb-nb 550.2 1.342 SOURCE1 15 0.0307 0.0314 +nb-pb 461.1 1.587 SOURCE1 162 0.0076 0.0091 +nc-nc 486.8 1.379 SOURCE3 9 0.0145 0.0164 +nc-nd 602.9 1.315 SOURCE3 9 0.0205 0.0221 +nc-os 414.9 1.395 SOURCE1 46 0.0163 0.0188 +nc-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000 +nc-sy 439.8 1.555 SOURCE3 2 +nd-nd 486.8 1.379 SOURCE3 9 0.0145 0.0164 +nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd +nd-os 414.9 1.395 SOURCE1 46 0.0163 0.0188 +nd-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000 +nd-sy 439.8 1.555 SOURCE3 2 +ne-ne 355.3 1.479 SOURCE3 19 0.0960 0.1705 +ne-nf 738.6 1.257 SOURCE3 1 0.0000 0.0000 +ne-o 736.4 1.228 SOURCE3 40 0.0207 0.0255 +ne-p2 493.9 1.563 SOURCE3 14 0.0950 0.1325 +ne-pe 327.8 1.712 SOURCE3 28 0.0848 0.1076 +ne-px 336.6 1.702 SOURCE3 11 0.0578 0.0883 +ne-py 320.2 1.721 SOURCE3 15 0.0497 0.0702 +ne-s 463.5 1.537 SOURCE3 22 0.1396 0.1708 +ne-sx 207.3 1.838 SOURCE3 7 0.0760 0.1060 +ne-sy 257.1 1.752 SOURCE3 7 0.0640 0.0814 +nf-nf 355.3 1.479 SOURCE3 19 same as ne-ne +nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf +nf-o 736.4 1.228 SOURCE3 40 same as ne- o +nf-p2 493.9 1.563 SOURCE3 14 same as ne-p2 +nf-pf 327.8 1.712 SOURCE3 28 same as ne-pe +nf-px 336.6 1.702 SOURCE3 11 same as ne-px +nf-py 320.2 1.721 SOURCE3 15 same as ne-py +nf-s 463.5 1.537 SOURCE3 22 same as ne- s +nf-sx 207.3 1.838 SOURCE3 7 same as ne-sx +nf-sy 257.1 1.752 SOURCE3 7 same as ne-sy +nh-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000 +nh-no 381.2 1.456 SOURCE3 4 0.0364 0.0370 +nh-o 596.2 1.287 SOURCE3 3 0.0424 0.0450 +nh-oh 359.6 1.440 SOURCE3 1 0.0000 0.0000 +nh-os 358.5 1.441 SOURCE3 3 0.0029 0.0031 +nh-p2 357.8 1.679 SOURCE3 17 0.0422 0.0872 +nh-p3 312.8 1.730 SOURCE3 3 0.0015 0.0016 +nh-p4 333.1 1.706 SOURCE3 3 0.0008 0.0008 +nh-p5 365.6 1.671 SOURCE3 3 0.0007 0.0007 +nh-s 237.0 1.784 SOURCE3 3 0.0072 0.0076 +nh-s4 259.1 1.749 SOURCE3 3 0.0192 0.0203 +nh-s6 300.0 1.693 SOURCE3 3 0.0036 0.0038 +nh-sh 288.3 1.708 SOURCE3 1 0.0000 0.0000 +nh-ss 288.3 1.708 SOURCE1 52 0.0015 0.0015 +nh-sy 324.2 1.664 SOURCE3 1 0.0000 0.0000 +no-no 138.3 1.824 SOURCE3 1 0.0000 0.0000 +no-o 761.2 1.219 SOURCE1 1838 0.0023 0.0049 +no-oh 400.5 1.406 SOURCE2 1 0.0000 0.0000 +no-os 320.8 1.477 SOURCE3 4 0.0526 0.0532 +no-p2 306.3 1.738 SOURCE3 10 0.2024 0.2231 +no-p3 234.7 1.844 SOURCE3 3 0.0005 0.0005 +no-p4 220.4 1.870 SOURCE3 3 0.0005 0.0006 +no-p5 240.5 1.834 SOURCE3 4 0.0019 0.0020 +no-s 263.8 1.742 SOURCE3 2 0.0000 0.0000 +no-s4 143.0 1.996 SOURCE3 3 0.0295 0.0313 +no-s6 149.6 1.976 SOURCE3 3 0.0490 0.0520 +no-sh 225.4 1.804 SOURCE3 1 0.0000 0.0000 +no-ss 212.4 1.828 SOURCE3 3 0.0230 0.0244 +o -o 384.3 1.430 SOURCE3 2 0.0500 0.0500 +o -oh 294.6 1.517 SOURCE3 2 0.0000 0.0000 +o -os 306.3 1.504 SOURCE3 3 0.0110 0.0117 +o -p2 449.7 1.508 SOURCE3 17 0.0167 0.0306 +o -p3 440.4 1.515 SOURCE3 35 0.0214 0.0297 +o -p4 456.4 1.503 SOURCE3 42 0.0343 0.0749 +o -p5 487.7 1.481 SOURCE1 263 0.0180 0.0205 +o -pe 432.6 1.521 SOURCE3 20 0.0138 0.0171 +o -pf 432.6 1.521 SOURCE3 20 same as o -pe +o -px 459.2 1.501 SOURCE3 37 0.0125 0.0160 +o -py 477.5 1.488 SOURCE3 63 0.0063 0.0091 +o -s 194.8 1.802 SOURCE3 2 0.0000 0.0000 +o -s2 333.6 1.599 SOURCE3 3 0.0666 0.0707 +o -s4 448.7 1.497 SOURCE1 90 0.0000 0.0000 +o -s6 541.1 1.436 SOURCE1 1038 0.0072 0.0128 +o -sh 328.0 1.605 SOURCE3 2 0.0000 0.0000 +o -ss 398.5 1.537 SOURCE3 3 0.0434 0.0501 +o -sx 434.2 1.508 SOURCE3 40 0.0083 0.0130 +o -sy 493.0 1.466 SOURCE3 92 0.0077 0.0114 +oh-oh 340.5 1.469 SOURCE3 1 0.0000 0.0000 +oh-os 342.6 1.467 SOURCE3 3 0.0065 0.0072 +oh-p2 316.8 1.630 SOURCE3 8 0.0600 0.0916 +oh-p3 278.8 1.677 SOURCE3 3 0.0140 0.0148 +oh-p4 307.4 1.641 SOURCE3 4 0.0092 0.0092 +oh-p5 321.2 1.625 SOURCE3 92 0.0293 0.0451 +oh-py 332.1 1.613 SOURCE3 79 0.0111 0.0138 +oh-s 190.0 1.812 SOURCE3 2 0.0000 0.0000 +oh-s4 274.3 1.670 SOURCE3 3 0.0173 0.0184 +oh-s6 344.1 1.588 SOURCE3 13 0.0072 0.0091 +oh-sh 258.6 1.692 SOURCE3 2 0.0003 0.0003 +oh-ss 265.6 1.682 SOURCE3 4 0.0131 0.0131 +oh-sy 302.6 1.634 SOURCE3 4 0.0153 0.0154 +os-os 343.6 1.466 SOURCE1 20 0.0047 0.0067 +os-p2 371.9 1.573 SOURCE1 16 0.0000 0.0000 +os-p3 272.2 1.686 SOURCE3 6 0.0141 0.0201 +os-p4 311.6 1.636 SOURCE3 4 0.0056 0.0057 +os-p5 342.5 1.602 SOURCE1 248 0.0332 0.0400 +os-py 328.5 1.617 SOURCE3 17 0.0082 0.0139 +os-s 195.8 1.800 SOURCE3 3 0.0049 0.0052 +os-s4 253.9 1.699 SOURCE3 8 0.0194 0.0223 +os-s6 355.0 1.577 SOURCE1 75 0.0019 0.0030 +os-sh 273.6 1.671 SOURCE3 3 0.0100 0.0106 +os-ss 250.5 1.704 SOURCE3 9 0.0241 0.0277 +os-sy 253.9 1.699 SOURCE3 1 0.0000 0.0000 +p2-p2 490.3 1.786 SOURCE3 25 0.3198 0.3488 +p2-p3 211.9 2.152 SOURCE3 9 0.1116 0.1777 +p2-p4 200.4 2.179 SOURCE0 1 +p2-p5 199.9 2.180 SOURCE0 1 +p2-pe 401.6 1.867 SOURCE3 16 0.3079 0.3571 +p2-pf 401.6 1.867 SOURCE3 16 same as p2-pe +p2-s 361.6 1.772 SOURCE3 26 0.2523 0.3014 +p2-s4 139.4 2.190 SOURCE0 1 +p2-s6 142.3 2.180 SOURCE0 1 +p2-sh 224.0 1.971 SOURCE3 10 0.2263 0.2829 +p2-ss 226.6 1.966 SOURCE3 10 0.2189 0.2739 +p3-p3 186.5 2.214 SOURCE1 41 0.0000 0.0000 +p3-p4 185.7 2.216 SOURCE3 3 0.0010 0.0011 +p3-p5 186.9 2.213 SOURCE3 9 0.0257 0.0265 +p3-s 179.7 2.070 SOURCE0 1 +p3-s4 173.2 2.087 SOURCE3 8 0.1935 0.2235 +p3-s6 176.9 2.077 SOURCE3 11 0.1085 0.1420 +p3-sh 157.3 2.132 SOURCE3 3 0.0073 0.0078 +p3-ss 161.0 2.121 SOURCE3 3 0.0056 0.0059 +p4-p4 273.1 2.034 SOURCE1 1 0.0000 0.0000 +p4-p5 178.0 2.237 SOURCE0 1 +p4-s 152.7 2.146 SOURCE3 5 0.0571 0.0601 +p4-s4 123.2 2.251 SOURCE0 1 +p4-s6 118.9 2.269 SOURCE0 1 +p4-sh 163.1 2.115 SOURCE3 4 0.0006 0.0008 +p4-ss 167.0 2.104 SOURCE3 4 0.0042 0.0044 +p5-p5 261.4 2.054 SOURCE1 1 0.0000 0.0000 +p5-s 250.8 1.922 SOURCE1 89 0.0097 0.0140 +p5-s4 191.9 2.040 SOURCE0 1 +p5-s6 191.9 2.040 SOURCE0 1 +p5-sh 175.0 2.082 SOURCE3 3 0.0033 0.0035 +p5-ss 164.8 2.110 SOURCE3 6 0.0379 0.0531 +pe-pe 240.7 2.092 SOURCE3 7 0.1280 0.1369 +pe-pf 260.8 2.055 SOURCE3 1 0.0000 0.0000 +pe-px 291.4 2.005 SOURCE3 12 0.2364 0.2609 +pe-py 278.6 2.025 SOURCE3 12 0.2453 0.2617 +pe-s 374.7 1.758 SOURCE3 31 0.2925 0.3197 +pe-sx 145.9 2.168 SOURCE3 9 0.1092 0.1743 +pe-sy 133.0 2.213 SOURCE3 6 0.0106 0.0127 +pf-pf 240.7 2.092 SOURCE3 7 same as pe-pe +pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf +pf-px 291.4 2.005 SOURCE3 12 same as pe-px +pf-py 278.6 2.025 SOURCE3 12 same as pe-py +pf-s 374.7 1.758 SOURCE3 31 same as pe- s +pf-sx 145.9 2.168 SOURCE3 9 same as pe-sx +pf-sy 133.0 2.213 SOURCE3 6 same as pe-sy +px-py 192.3 2.199 SOURCE3 5 0.0221 0.0238 +px-sx 125.4 2.242 SOURCE3 3 0.0112 0.0119 +px-sy 123.7 2.249 SOURCE3 3 0.0256 0.0272 +py-py 197.5 2.186 SOURCE3 8 0.0110 0.0132 +py-sx 121.2 2.259 SOURCE3 7 0.0595 0.0603 +py-sy 141.7 2.182 SOURCE3 5 0.0044 0.0047 +s -s 169.0 2.030 SOURCE3 1 0.0000 0.0000 +s -s2 229.2 1.897 SOURCE1 5 0.0000 0.0000 +s -s4 152.8 2.076 SOURCE3 4 0.0345 0.0345 +s -s6 166.0 2.038 SOURCE3 3 0.0293 0.0311 +s -sh 142.0 2.110 SOURCE3 2 0.0000 0.0000 +s -ss 148.5 2.089 SOURCE3 1 0.0000 0.0000 +s4-s4 151.5 2.080 SOURCE0 1 +s4-s6 151.5 2.080 SOURCE0 1 +s4-sh 125.7 2.168 SOURCE3 3 0.0214 0.0227 +s4-ss 126.2 2.166 SOURCE3 5 0.0241 0.0247 +s6-s6 151.5 2.080 SOURCE0 1 +s6-sh 142.6 2.108 SOURCE3 3 0.0136 0.0144 +s6-ss 139.6 2.118 SOURCE3 5 0.0198 0.0209 +sh-sh 158.9 2.058 SOURCE2 1 0.0000 0.0000 +sh-ss 155.8 2.067 SOURCE3 3 0.0027 0.0029 +ss-ss 161.7 2.050 SOURCE1 225 0.0015 0.0015 +sx-sx 80.9 2.391 SOURCE3 3 0.0174 0.0185 +sx-sy 105.3 2.255 SOURCE3 5 0.0703 0.0737 +sy-sy 106.4 2.250 SOURCE3 3 0.0272 0.0289 + +hw-ow-hw 100. 104.52 TIP3P water +hw-hw-ow 0. 127.74 (found in crystallographic water with 3 bonds) +br-c -br 66.9 113.10 SOURCE0 1 +br-c -c3 63.3 110.74 SOURCE3 1 0.0000 0.0000 +br-c -o 63.2 121.46 SOURCE3 5 1.5866 1.6264 +c -c -c 62.3 111.68 SOURCE3 2 6.1226 6.1226 +c -c -c3 61.7 116.86 SOURCE3 5 0.1552 0.1653 +c -c -cc 64.0 111.67 SOURCE3 4 5.1992 5.5146 +c -c -cd 64.0 111.67 SOURCE3 4 5.1992 5.5146 +c -c -ha 44.8 115.43 SOURCE2 3 0.5556 0.6549 +c -c -hc 44.6 117.08 SOURCE0 1 +c -c -n 69.9 104.81 SOURCE3 2 0.0000 0.0000 +c -c -o 66.8 122.34 SOURCE3 24 2.7100 3.2125 +c -c -oh 68.2 113.23 SOURCE3 5 0.4643 0.5615 +c1-c -c1 65.1 115.32 SOURCE0 1 +c1-c -o 69.9 122.34 SOURCE0 1 +c2-c -c2 67.2 116.78 SOURCE0 1 +c2-c -ha 48.6 115.95 SOURCE0 1 +c2-c -o 72.8 119.12 SOURCE3 2 0.0000 0.0000 +c2-c -s 64.7 119.16 SOURCE3 2 0.0000 0.0000 +c3-c -c3 62.8 116.05 SOURCE3 11 0.9292 1.0986 +c3-c -ca 62.3 119.53 SOURCE3 3 0.4442 0.4712 +c3-c -cc 67.2 104.51 SOURCE3 1 0.0000 0.0000 +c3-c -cd 67.2 104.51 SOURCE3 1 same as c3-c -cc +c3-c -ce 63.2 117.28 SOURCE3 2 0.7766 0.7766 +c3-c -cf 63.2 117.28 SOURCE3 2 same as c3-c -ce +c3-c -cg 64.3 115.00 SOURCE2 1 0.0000 0.0000 +c3-c -ch 64.3 115.00 SOURCE2 1 same as c3-c -cg +c3-c -cl 58.2 111.99 SOURCE3 2 0.0125 0.0125 +c3-c -f 66.9 110.70 SOURCE2 1 0.0000 0.0000 +c3-c -ha 46.0 115.22 SOURCE3 15 0.2737 0.3181 +c3-c -i 56.9 112.94 SOURCE3 1 0.0000 0.0000 +c3-c -n 67.9 115.15 SOURCE3 153 1.9677 2.7443 +c3-c -n2 66.6 114.53 SOURCE0 1 +c3-c -n4 64.6 112.26 SOURCE3 2 0.0000 0.0000 +c3-c -ne 67.2 113.38 SOURCE3 1 0.0000 0.0000 +c3-c -nf 67.2 113.38 SOURCE3 1 same as c3-c -ne +c3-c -nh 68.2 113.58 SOURCE0 1 +c3-c -o 68.0 123.11 SOURCE3 267 2.2483 3.0977 +c3-c -oh 69.8 112.20 SOURCE3 14 1.4815 1.8324 +c3-c -os 69.3 111.96 SOURCE3 15 1.8520 2.3072 +c3-c -p3 74.5 116.42 SOURCE3 3 0.1217 0.1291 +c3-c -p5 74.2 118.90 SOURCE0 1 +c3-c -pe 74.2 114.85 SOURCE3 1 0.0000 0.0000 +c3-c -pf 74.2 114.85 SOURCE3 1 same as c3-c -pe +c3-c -px 74.2 115.60 SOURCE3 1 0.0000 0.0000 +c3-c -py 74.5 118.16 SOURCE3 3 1.0121 1.0735 +c3-c -s 62.0 123.73 SOURCE3 9 1.2078 1.4528 +c3-c -s4 59.6 114.79 SOURCE0 1 +c3-c -s6 59.7 114.72 SOURCE0 1 +c3-c -sh 62.0 114.21 SOURCE3 3 2.0662 2.3916 +c3-c -ss 62.4 114.32 SOURCE3 5 2.0411 2.7478 +c3-c -sx 59.5 113.97 SOURCE3 3 0.0575 0.0610 +c3-c -sy 59.9 114.28 SOURCE3 3 0.6921 0.7341 +ca-c -ca 62.8 119.53 SOURCE3 1 0.0000 0.0000 +ca-c -cc 64.8 114.09 SOURCE3 2 0.0000 0.0000 +ca-c -cd 64.8 114.09 SOURCE3 2 0.0000 0.0000 +ca-c -ha 46.8 114.12 SOURCE3 1 0.0000 0.0000 +ca-c -n 69.4 112.03 SOURCE3 3 5.1757 5.5118 +ca-c -o 68.7 123.44 SOURCE3 18 2.1221 2.5574 +ca-c -oh 69.5 115.46 SOURCE3 3 1.8325 2.0619 +ca-c -os 68.8 115.54 SOURCE3 5 2.1366 2.6708 +ca-c -s 62.2 124.28 SOURCE3 2 2.3863 2.3863 +ca-c -sh 61.1 118.63 SOURCE3 1 0.0000 0.0000 +cc-c -cc 65.3 114.45 SOURCE3 7 5.3959 6.2434 +cd-c -cd 65.3 114.45 SOURCE3 7 5.3959 6.2434 +cc-c -cd 65.7 112.79 SOURCE3 1 0.0000 0.0000 +cc-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407 +cd-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407 +cc-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784 +cd-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784 +cc-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842 +cd-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842 +cd-c -oh 71.5 111.59 SOURCE3 1 0.0000 0.0000 +cc-c -oh 71.5 111.59 SOURCE3 1 same as cd-c -oh +ce-c -ce 64.1 116.78 SOURCE3 1 0.0000 0.0000 +cf-c -cf 64.1 116.78 SOURCE3 1 same as ce-c -ce +ce-c -ha 46.9 115.22 SOURCE3 7 1.6044 2.4188 +cf-c -ha 46.9 115.22 SOURCE3 7 same as ce-c -ha +ce-c -n 68.9 115.01 SOURCE3 2 0.5478 0.5478 +cf-c -n 68.9 115.01 SOURCE3 2 same as ce-c -n +ce-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085 +cf-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085 +ce-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261 +cf-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261 +ce-c -s 64.1 117.80 SOURCE3 1 0.0000 0.0000 +cf-c -s 64.1 117.80 SOURCE3 1 same as ce-c -s +cg-c -cg 65.4 115.38 SOURCE3 1 0.0000 0.0000 +ch-c -ch 65.4 115.38 SOURCE3 1 same as cg-c -cg +cg-c -ha 47.8 113.90 SOURCE2 1 0.0000 0.0000 +ch-c -ha 47.8 113.90 SOURCE2 1 same as cg-c -ha +cg-c -o 70.2 122.31 SOURCE3 2 0.0000 0.0000 +ch-c -o 70.2 122.31 SOURCE3 2 same as cg-c -o +cl-c -cl 54.8 111.30 SOURCE2 1 0.0000 0.0000 +cl-c -f 59.0 112.00 SOURCE2 1 0.0000 0.0000 +cl-c -ha 40.4 109.90 SOURCE2 1 0.0000 0.0000 +cl-c -o 59.8 121.51 SOURCE3 6 1.5810 1.6987 +cl-c -s 56.7 127.60 SOURCE2 1 0.0000 0.0000 +cx-c -cx 85.4 64.60 SOURCE2 1 0.0000 0.0000 +cy-c -cy 70.1 90.55 SOURCE2 2 2.4500 2.4500 +cy-c -o 64.1 135.74 SOURCE3 4 2.0890 2.0890 +cy-c -os 74.8 94.37 SOURCE3 2 0.0000 0.0000 +f -c -f 72.2 107.35 SOURCE2 2 0.2500 0.2500 +f -c -h 51.5 109.90 SOURCE2 1 0.0000 0.0000 +f -c -o 73.2 123.44 SOURCE0 1 +f -c -s 63.4 124.00 SOURCE2 1 0.0000 0.0000 +h -c -o 53.1 127.30 SOURCE2 1 0.0000 0.0000 +ha-c -ha 37.9 115.61 SOURCE3 4 0.0329 0.0458 +ha-c -i 36.7 110.58 SOURCE3 1 0.0000 0.0000 +ha-c -n 52.4 112.37 SOURCE3 4 0.5562 0.6424 +ha-c -o 54.3 121.94 SOURCE3 51 1.7337 2.3235 +ha-c -oh 54.0 111.82 SOURCE3 4 1.9074 1.9375 +ha-c -os 53.2 110.34 SOURCE3 8 1.6046 1.9344 +ha-c -s 44.3 119.56 SOURCE3 3 0.7139 0.7586 +hc-c -hc 39.3 115.68 SOURCE0 1 +hc-c -n 51.1 120.00 SOURCE0 1 +hc-c -nh 52.5 112.70 SOURCE0 1 +hc-c -o 55.4 120.00 SOURCE0 1 +hc-c -oh 54.1 113.70 SOURCE0 1 +hc-c -os 52.9 113.58 SOURCE0 1 +i -c -i 59.8 116.45 SOURCE3 1 0.0000 0.0000 +i -c -o 55.5 122.02 SOURCE3 4 1.0210 1.2961 +n -c -n 75.4 111.70 SOURCE3 11 2.6976 3.1820 +n -c -nc 73.0 116.84 SOURCE3 2 0.8166 0.8166 +n -c -nd 73.0 116.84 SOURCE3 2 same as n -c -nc +n -c -o 75.8 122.03 SOURCE3 221 1.7197 2.3565 +n -c -os 74.7 115.25 SOURCE3 1 0.0000 0.0000 +n -c -s 65.7 123.88 SOURCE3 5 1.0157 1.2935 +n -c -ss 67.7 107.69 SOURCE3 1 0.0000 0.0000 +n2-c -n2 71.8 110.31 SOURCE0 1 +n2-c -na 70.7 118.60 SOURCE0 1 +n2-c -o 73.0 122.50 SOURCE0 1 +n3-c -n3 72.4 112.98 SOURCE0 1 +n3-c -o 74.1 122.26 SOURCE0 1 +n4-c -n4 64.7 114.64 SOURCE3 1 0.0000 0.0000 +n4-c -o 69.6 118.83 SOURCE3 4 3.8516 3.8516 +na-c -na 73.2 115.40 SOURCE0 1 +na-c -o 75.0 122.85 SOURCE0 1 +nc-c -o 73.9 125.29 SOURCE3 2 0.9029 0.9029 +nd-c -o 73.9 125.29 SOURCE3 2 same as nc-c -o +ne-c -ne 72.4 110.31 SOURCE3 1 0.0000 0.0000 +nf-c -nf 72.4 110.31 SOURCE3 1 same as ne-c -ne +ne-c -o 72.8 124.39 SOURCE3 3 0.6099 0.6469 +nf-c -o 72.8 124.39 SOURCE3 3 same as ne-c -o +nh-c -nh 75.2 110.98 SOURCE0 1 +nh-c -o 74.8 124.62 SOURCE0 1 +no-c -no 66.5 109.28 SOURCE0 1 +no-c -o 68.0 125.36 SOURCE0 1 +o -c -o 79.1 127.33 SOURCE3 14 3.9382 4.4102 +o -c -oh 77.4 122.88 SOURCE3 33 1.6641 2.1896 +o -c -os 76.2 122.43 SOURCE3 39 2.7251 3.2180 +o -c -p2 75.7 123.10 SOURCE0 1 +o -c -p3 77.1 120.79 SOURCE0 1 +o -c -pe 75.2 123.02 SOURCE3 3 0.1324 0.1404 +o -c -pf 75.2 123.02 SOURCE3 3 same as o -c -pe +o -c -px 76.7 119.10 SOURCE3 1 0.0000 0.0000 +o -c -py 77.8 120.52 SOURCE3 6 4.7048 6.3825 +o -c -s 68.2 120.44 SOURCE3 2 0.0000 0.0000 +o -c -s4 61.2 121.15 SOURCE0 1 +o -c -s6 61.7 119.45 SOURCE0 1 +o -c -sh 64.2 121.41 SOURCE3 4 1.2105 1.4052 +o -c -ss 64.6 122.29 SOURCE3 7 1.3372 1.9240 +o -c -sx 60.7 121.15 SOURCE3 5 3.5627 3.6452 +o -c -sy 61.9 119.32 SOURCE3 5 2.2318 2.4495 +oh-c -oh 78.9 110.56 SOURCE3 2 0.5498 0.5498 +oh-c -s 66.6 123.44 SOURCE3 1 0.0000 0.0000 +os-c -os 77.8 107.49 SOURCE3 1 0.0000 0.0000 +p2-c -p2 94.4 113.75 SOURCE0 1 +p3-c -p3 93.5 118.04 SOURCE3 1 0.0000 0.0000 +p3-c -py 107.5 90.08 SOURCE3 1 0.0000 0.0000 +p5-c -p5 92.0 123.76 SOURCE0 1 +pe-c -pe 93.9 113.77 SOURCE3 1 0.0000 0.0000 +pf-c -pf 93.9 113.77 SOURCE3 1 same as pe-c -pe +py-c -py 92.1 123.80 SOURCE3 1 0.0000 0.0000 +s -c -s 65.0 120.40 SOURCE3 2 1.2766 1.2766 +s -c -sh 62.5 121.94 SOURCE3 2 2.5846 2.5846 +s -c -ss 61.9 125.90 SOURCE3 1 0.0000 0.0000 +s4-c -s4 61.3 108.81 SOURCE0 1 +s6-c -s6 59.4 115.75 SOURCE0 1 +sh-c -sh 62.5 115.33 SOURCE3 1 0.0000 0.0000 +ss-c -ss 63.8 113.00 SOURCE3 1 0.0000 0.0000 +sx-c -sx 60.8 108.80 SOURCE3 1 0.0000 0.0000 +sy-c -sy 59.5 115.78 SOURCE3 1 0.0000 0.0000 +br-c1-c1 54.9 180.00 SOURCE3 1 0.0000 0.0000 +c -c1-c1 56.3 180.00 SOURCE0 1 +c1-c1-c1 64.4 180.00 SOURCE3 1 0.0000 0.0000 +c1-c1-c2 60.8 180.00 SOURCE3 2 0.0000 0.0000 +c1-c1-c3 56.4 177.99 SOURCE3 4 1.0065 1.1721 +c1-c1-ca 56.9 180.00 SOURCE0 1 +c1-c1-cl 51.4 180.00 SOURCE0 1 +c1-c1-f 61.0 180.00 SOURCE0 1 +c1-c1-ha 44.8 178.38 SOURCE3 41 1.6952 2.0683 +c1-c1-hc 44.7 180.00 SOURCE0 1 +c1-c1-i 49.8 180.00 SOURCE3 1 0.0000 0.0000 +c1-c1-n 62.1 177.18 SOURCE3 1 0.0000 0.0000 +c1-c1-n1 67.2 180.00 SOURCE0 1 +c1-c1-n2 65.2 180.00 SOURCE0 1 +c1-c1-n3 59.8 180.00 SOURCE0 1 +c1-c1-n4 59.1 179.56 SOURCE3 3 0.2919 0.3096 +c1-c1-na 61.2 176.75 SOURCE3 8 2.6227 2.9328 +c1-c1-nh 61.1 179.27 SOURCE3 3 0.2222 0.2357 +c1-c1-no 59.4 180.00 SOURCE3 3 0.0000 0.0000 +c1-c1-o 66.8 180.00 SOURCE3 1 0.0000 0.0000 +c1-c1-oh 62.7 176.65 SOURCE3 1 0.0000 0.0000 +c1-c1-os 62.8 176.42 SOURCE3 2 0.0000 0.0000 +c1-c1-p2 65.2 180.00 SOURCE0 1 +c1-c1-p3 66.4 169.63 SOURCE3 2 0.0000 0.0000 +c1-c1-p4 64.5 180.00 SOURCE0 1 +c1-c1-p5 66.5 176.17 SOURCE3 2 0.0000 0.0000 +c1-c1-s 55.7 179.97 SOURCE3 1 0.0000 0.0000 +c1-c1-s4 54.1 167.47 SOURCE3 2 0.0000 0.0000 +c1-c1-s6 53.7 174.38 SOURCE3 2 0.0000 0.0000 +c1-c1-sh 54.1 180.00 SOURCE0 1 +c1-c1-ss 55.2 173.22 SOURCE3 2 0.0000 0.0000 +c2-c1-c2 58.2 180.00 SOURCE3 1 0.0000 0.0000 +c2-c1-o 63.1 179.50 SOURCE2 1 0.0000 0.0000 +c2-c1-s2 56.7 172.98 SOURCE3 1 0.0000 0.0000 +c3-c1-n1 58.3 177.57 SOURCE2 3 2.3778 2.5773 +cg-c1-ha 44.0 177.41 SOURCE3 22 2.3752 2.4947 +ch-c1-ha 44.0 177.41 SOURCE3 22 same as cg-c1-ha +n1-c1-n1 93.2 102.01 SOURCE0 1 +n1-c1-n3 63.7 169.70 SOURCE2 1 0.0000 0.0000 +n1-c1-os 64.7 178.59 SOURCE3 1 0.0000 0.0000 +n1-c1-p3 67.7 171.20 SOURCE2 1 0.0000 0.0000 +n1-c1-ss 55.8 178.68 SOURCE3 1 0.0000 0.0000 +n2-c1-o 69.1 171.79 SOURCE3 2 0.3594 0.3594 +n2-c1-s 57.8 174.05 SOURCE3 2 0.1358 0.1358 +ne-c1-o 68.7 172.33 SOURCE3 1 0.0000 0.0000 +nf-c1-o 68.7 172.33 SOURCE3 1 same as ne-c1-o +br-c2-br 68.6 115.06 SOURCE3 1 0.0000 0.0000 +br-c2-c2 63.1 122.42 SOURCE3 3 0.0663 0.0703 +br-c2-ha 43.2 113.28 SOURCE3 1 0.0000 0.0000 +c -c2-c 66.6 118.88 SOURCE0 1 +c -c2-c2 67.9 120.70 SOURCE0 1 +c -c2-c3 63.9 119.70 SOURCE0 1 +c -c2-ha 47.7 121.33 SOURCE3 4 0.2462 0.2462 +c -c2-hc 48.0 119.70 SOURCE0 1 +c1-c2-c1 72.3 116.77 SOURCE0 1 +c1-c2-c2 70.3 121.62 SOURCE0 1 +c1-c2-c3 65.1 121.60 SOURCE2 2 1.0000 1.0000 +c1-c2-f 68.0 124.90 SOURCE2 1 0.0000 0.0000 +c1-c2-ha 50.4 121.37 SOURCE3 8 0.0055 0.0055 +c2-c2-c2 69.8 121.81 SOURCE3 10 0.3648 0.3843 +c2-c2-c3 64.3 123.42 SOURCE3 41 1.8126 2.6057 +c2-c2-ca 66.9 117.00 SOURCE0 1 +c2-c2-cc 70.2 117.21 SOURCE3 2 0.3418 0.3418 +c2-c2-cd 70.2 117.21 SOURCE3 2 same as c2-c2-cc +c2-c2-cl 58.4 122.79 SOURCE3 3 0.2303 0.2442 +c2-c2-cx 69.7 105.70 SOURCE2 1 0.0000 0.0000 +c2-c2-cy 69.7 103.30 SOURCE2 1 0.0000 0.0000 +c2-c2-f 67.8 124.01 SOURCE3 3 1.3603 1.4428 +c2-c2-h4 49.3 124.68 SOURCE3 39 3.2023 3.8280 +c2-c2-ha 50.0 120.94 SOURCE3 254 0.8639 1.3150 +c2-c2-hc 50.3 119.70 SOURCE0 1 +c2-c2-hx 49.0 126.45 SOURCE3 3 0.0207 0.0219 +c2-c2-i 56.3 121.03 SOURCE3 2 0.0000 0.0000 +c2-c2-n 68.8 123.45 SOURCE3 7 3.0021 4.5840 +c2-c2-n2 71.3 126.01 SOURCE3 1 0.0000 0.0000 +c2-c2-n3 70.3 124.55 SOURCE0 1 +c2-c2-n4 67.2 121.52 SOURCE3 5 1.2100 1.2656 +c2-c2-na 69.8 121.38 SOURCE3 26 5.2386 6.9463 +c2-c2-nh 69.8 124.99 SOURCE3 7 0.8702 0.9929 +c2-c2-no 67.6 121.89 SOURCE3 4 1.1592 1.1594 +c2-c2-o 71.0 130.89 SOURCE3 2 0.0201 0.0201 +c2-c2-oh 71.6 122.28 SOURCE3 4 0.5600 0.5600 +c2-c2-os 71.2 121.43 SOURCE3 26 4.0372 5.2559 +c2-c2-p2 84.7 115.10 SOURCE0 1 +c2-c2-p3 75.2 124.83 SOURCE3 5 2.0793 2.1222 +c2-c2-p4 77.2 119.76 SOURCE0 1 +c2-c2-p5 75.4 125.97 SOURCE0 1 +c2-c2-s 61.3 129.37 SOURCE3 2 0.0000 0.0000 +c2-c2-s4 62.9 119.84 SOURCE0 1 +c2-c2-s6 62.8 120.01 SOURCE0 1 +c2-c2-sh 61.0 125.70 SOURCE3 3 1.2624 1.3390 +c2-c2-ss 63.9 118.62 SOURCE3 18 3.5098 4.5127 +c3-c2-c3 62.7 116.52 SOURCE3 15 2.1251 3.1001 +c3-c2-cc 63.2 125.64 SOURCE3 1 0.0000 0.0000 +c3-c2-cd 63.2 125.64 SOURCE3 1 same as c3-c2-cc +c3-c2-ce 65.7 117.40 SOURCE2 2 8.2000 8.2000 +c3-c2-cf 65.7 117.40 SOURCE2 2 same as c3-c2-ce +c3-c2-h4 43.8 127.53 SOURCE3 1 0.0000 0.0000 +c3-c2-ha 45.7 117.30 SOURCE3 33 1.4120 1.7453 +c3-c2-hc 45.1 120.00 SOURCE0 1 +c3-c2-n2 67.1 121.24 SOURCE3 10 3.4840 4.3825 +c3-c2-na 65.0 122.54 SOURCE3 1 0.0000 0.0000 +c3-c2-ne 67.0 122.15 SOURCE3 4 0.2197 0.2197 +c3-c2-nf 67.0 122.15 SOURCE3 4 same as c3-c2-ne +c3-c2-nh 66.7 118.59 SOURCE3 6 1.7963 2.2622 +c3-c2-o 69.1 116.88 SOURCE3 2 0.0663 0.0663 +c3-c2-oh 67.4 118.81 SOURCE3 3 0.1564 0.1659 +c3-c2-p2 79.0 122.74 SOURCE3 2 0.0000 0.0000 +c3-c2-s 62.8 115.44 SOURCE3 2 0.0115 0.0115 +ca-c2-ca 63.5 117.88 SOURCE0 1 +ca-c2-hc 45.3 123.30 SOURCE0 1 +cc-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155 +cd-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155 +ce-c2-ha 49.6 121.19 SOURCE3 122 0.4300 0.5318 +cf-c2-ha 49.6 121.19 SOURCE3 122 same as ce-c2-ha +cl-c2-cl 55.3 114.77 SOURCE3 1 0.0000 0.0000 +cl-c2-ha 40.9 113.20 SOURCE3 1 0.0000 0.0000 +cx-c2-ha 44.3 125.40 SOURCE2 1 0.0000 0.0000 +f -c2-f 70.7 109.60 SOURCE2 2 0.6000 0.6000 +f -c2-ha 51.3 110.00 SOURCE2 1 0.0000 0.0000 +h4-c2-n 49.2 119.41 SOURCE3 1 0.0000 0.0000 +h4-c2-n2 53.3 116.67 SOURCE3 2 2.4512 2.4512 +h4-c2-na 50.4 116.25 SOURCE3 15 3.1414 3.7439 +h4-c2-os 52.2 113.70 SOURCE3 13 1.8718 2.0464 +h4-c2-ss 42.8 118.47 SOURCE3 9 2.2828 2.5335 +h5-c2-n2 52.0 123.09 SOURCE3 2 0.0000 0.0000 +h5-c2-na 48.3 126.39 SOURCE3 4 0.3299 0.3299 +ha-c2-ha 38.0 117.65 SOURCE3 349 1.0413 1.3426 +ha-c2-n 50.5 113.40 SOURCE3 4 0.9474 1.2182 +ha-c2-n1 51.8 120.76 SOURCE3 8 0.6630 0.6632 +ha-c2-n2 52.4 120.54 SOURCE3 92 0.8283 1.4571 +ha-c2-n3 52.4 113.54 SOURCE0 1 +ha-c2-na 51.2 112.42 SOURCE3 8 0.5805 0.6507 +ha-c2-ne 52.5 121.18 SOURCE3 68 0.5649 0.6824 +ha-c2-nf 52.5 121.18 SOURCE3 68 same as ha-c2-ne +ha-c2-nh 51.3 116.68 SOURCE3 13 2.3477 2.5734 +ha-c2-no 49.1 112.14 SOURCE3 2 0.0264 0.0264 +ha-c2-o 54.2 117.23 SOURCE3 2 0.0201 0.0201 +ha-c2-oh 52.3 116.18 SOURCE3 2 0.0000 0.0000 +ha-c2-os 52.4 112.69 SOURCE3 13 2.2236 2.5851 +ha-c2-p2 55.7 121.48 SOURCE3 122 0.3598 0.4329 +ha-c2-p3 52.0 114.31 SOURCE3 3 0.0000 0.0000 +ha-c2-p4 51.6 117.86 SOURCE0 1 +ha-c2-p5 51.2 120.10 SOURCE3 2 0.0000 0.0000 +ha-c2-pe 55.0 121.46 SOURCE3 104 0.5185 0.7821 +ha-c2-pf 55.0 121.46 SOURCE3 104 same as ha-c2-pe +ha-c2-s 43.4 115.70 SOURCE3 2 0.0000 0.0000 +ha-c2-s2 46.2 118.74 SOURCE3 2 0.0000 0.0000 +ha-c2-s4 42.8 115.30 SOURCE3 2 0.0000 0.0000 +ha-c2-s6 42.6 116.60 SOURCE3 2 0.0000 0.0000 +ha-c2-sh 43.2 111.74 SOURCE3 1 0.0000 0.0000 +ha-c2-ss 43.2 116.72 SOURCE3 7 2.0736 2.7543 +hc-c2-hc 37.8 118.92 SOURCE0 1 +hc-c2-n 50.3 114.04 SOURCE0 1 +hc-c2-n2 52.4 120.40 SOURCE0 1 +hc-c2-na 49.7 119.10 SOURCE0 1 +hc-c2-nh 52.0 113.36 SOURCE0 1 +hc-c2-no 49.1 112.12 SOURCE0 1 +hc-c2-oh 52.3 116.22 SOURCE0 1 +hc-c2-os 51.7 116.11 SOURCE0 1 +hc-c2-p3 51.4 117.19 SOURCE0 1 +hc-c2-p5 51.3 119.58 SOURCE0 1 +hc-c2-s4 42.7 116.12 SOURCE0 1 +hc-c2-s6 42.8 115.45 SOURCE0 1 +hc-c2-sh 42.4 115.63 SOURCE0 1 +hc-c2-ss 43.4 115.62 SOURCE0 1 +hn-c2-n4 11.9 112.74 SOURCE0 1 +hx-c2-n4 48.4 113.03 SOURCE3 3 0.3651 0.3873 +i -c2-i 61.0 117.94 SOURCE3 1 0.0000 0.0000 +n -c2-n 71.5 113.23 SOURCE3 1 0.0000 0.0000 +n -c2-n2 70.6 125.95 SOURCE3 2 5.0202 5.0202 +n -c2-na 74.6 105.42 SOURCE3 1 0.0000 0.0000 +n -c2-ss 67.4 109.31 SOURCE3 1 0.0000 0.0000 +n2-c2-n2 78.0 113.82 SOURCE3 1 0.0000 0.0000 +n2-c2-na 71.7 123.62 SOURCE3 1 0.0000 0.0000 +n2-c2-nh 72.6 124.27 SOURCE3 12 1.4852 2.4114 +n2-c2-oh 74.4 122.08 SOURCE3 1 0.0000 0.0000 +n2-c2-os 74.6 118.96 SOURCE3 2 1.1624 1.1624 +n2-c2-ss 62.9 129.77 SOURCE3 1 0.0000 0.0000 +n3-c2-n3 73.4 118.47 SOURCE0 1 +n4-c2-n4 67.7 113.93 SOURCE3 1 0.0000 0.0000 +na-c2-na 73.7 109.33 SOURCE3 3 2.8004 3.0187 +ne-c2-nh 73.3 122.72 SOURCE3 2 0.0000 0.0000 +nf-c2-nh 73.3 122.72 SOURCE3 2 same as ne-c2-nh +nh-c2-nh 72.9 117.50 SOURCE3 18 4.1761 4.7058 +no-c2-no 68.6 113.90 SOURCE3 1 0.0000 0.0000 +o -c2-o 77.9 121.69 SOURCE0 1 +o -c2-s 64.0 127.68 SOURCE3 2 0.0547 0.0547 +oh-c2-oh 76.0 114.33 SOURCE3 1 0.0000 0.0000 +os-c2-os 74.2 115.80 SOURCE3 1 0.0000 0.0000 +p2-c2-p2 100.6 129.80 SOURCE0 1 +p3-c2-p3 97.1 115.54 SOURCE3 1 0.0000 0.0000 +p5-c2-p5 95.3 121.85 SOURCE0 1 +s -c2-s 62.5 121.67 SOURCE0 1 +s4-c2-s4 61.9 120.32 SOURCE0 1 +s4-c2-s6 62.0 119.95 SOURCE0 1 +s6-c2-s6 62.0 119.97 SOURCE0 1 +sh-c2-sh 64.1 110.48 SOURCE3 1 0.0000 0.0000 +sh-c2-ss 62.7 117.82 SOURCE0 1 +ss-c2-ss 62.8 120.24 SOURCE3 1 0.0000 0.0000 +br-c3-br 66.6 111.75 SOURCE2 2 0.9500 0.9500 +br-c3-c1 62.8 111.80 SOURCE2 3 0.2000 0.2160 +br-c3-c3 63.0 109.25 SOURCE3 10 0.5567 0.5685 +br-c3-h1 43.1 103.04 SOURCE3 5 0.2592 0.3092 +br-c3-hc 42.4 106.50 SOURCE0 1 +c -c3-c 63.7 112.95 SOURCE3 3 2.9833 3.2539 +c -c3-c2 64.6 109.73 SOURCE3 3 5.3858 5.7300 +c -c3-c3 63.8 110.53 SOURCE3 62 1.7223 1.9636 +c -c3-ca 64.1 111.23 SOURCE3 2 0.0000 0.0000 +c -c3-h1 47.6 107.66 SOURCE3 66 1.2143 1.4015 +c -c3-hc 47.2 109.68 SOURCE3 614 0.4058 0.6426 +c -c3-hx 47.4 108.64 SOURCE3 1 0.0000 0.0000 +c -c3-n 66.7 111.56 SOURCE3 28 0.7771 1.7981 +c -c3-n3 65.8 113.91 SOURCE3 2 0.0000 0.0000 +c -c3-n4 65.8 111.54 SOURCE3 1 0.0000 0.0000 +c -c3-na 68.6 105.72 SOURCE3 2 2.6464 2.6464 +c -c3-oh 68.4 109.46 SOURCE3 2 1.1805 1.1805 +c -c3-os 68.0 109.82 SOURCE3 10 1.4728 2.0612 +c -c3-ss 61.7 111.58 SOURCE3 5 1.4553 1.9506 +c1-c3-c1 66.5 109.00 SOURCE2 1 0.0000 0.0000 +c1-c3-c3 64.2 111.59 SOURCE0 1 +c1-c3-cl 58.5 110.63 SOURCE2 3 1.1556 1.2257 +c1-c3-h1 49.1 105.97 SOURCE3 2 0.4303 0.4303 +c1-c3-hc 48.3 109.75 SOURCE3 12 0.7064 0.8436 +c1-c3-os 68.1 112.83 SOURCE3 2 0.4762 0.4762 +c2-c3-c2 64.6 109.71 SOURCE0 1 +c2-c3-c3 63.7 110.96 SOURCE3 12 2.5022 3.2903 +c2-c3-f 66.4 111.30 SOURCE2 2 0.4000 0.4000 +c2-c3-h1 47.0 110.46 SOURCE3 17 1.0324 1.1525 +c2-c3-hc 47.0 110.49 SOURCE3 159 0.5121 0.7479 +c2-c3-n3 66.5 111.47 SOURCE3 3 2.1065 2.2409 +c2-c3-oh 68.3 109.72 SOURCE3 2 1.8365 1.8365 +c2-c3-os 68.3 108.88 SOURCE3 2 1.3604 1.3604 +c2-c3-ss 63.6 104.97 SOURCE3 2 2.2248 2.2248 +c3-c3-c3 63.2 110.63 SOURCE3 507 1.7605 2.7845 +c3-c3-ca 62.5 114.61 SOURCE3 8 2.6906 2.7907 +c3-c3-cc 64.7 108.10 SOURCE3 5 4.5525 4.8691 +c3-c3-cd 64.7 108.10 SOURCE3 5 same as c3-c3-cc +c3-c3-cl 57.8 110.33 SOURCE3 20 0.9282 1.1495 +c3-c3-cx 65.6 104.10 SOURCE3 2 0.0000 0.0000 +c3-c3-cy 63.6 109.62 SOURCE3 5 1.6598 2.0747 +c3-c3-f 66.2 109.41 SOURCE3 18 0.9661 1.1878 +c3-c3-h1 46.4 110.07 SOURCE3 457 0.9255 1.1542 +c3-c3-h2 46.0 111.59 SOURCE3 8 0.7200 1.1217 +c3-c3-hc 46.4 110.05 SOURCE3 2092 0.5379 0.6991 +c3-c3-hx 46.0 111.74 SOURCE3 15 1.0925 1.2365 +c3-c3-i 58.5 110.96 SOURCE3 2 0.0000 0.0000 +c3-c3-n 65.9 112.13 SOURCE3 31 1.0775 2.0700 +c3-c3-n2 66.4 109.16 SOURCE3 8 1.3147 1.4079 +c3-c3-n3 66.2 110.38 SOURCE3 69 2.0699 2.9054 +c3-c3-n4 66.0 108.93 SOURCE3 11 2.7418 3.0139 +c3-c3-na 65.8 112.59 SOURCE3 4 2.2797 2.6730 +c3-c3-nh 66.6 109.78 SOURCE3 2 0.0333 0.0333 +c3-c3-oh 67.7 109.43 SOURCE3 48 0.9661 1.5023 +c3-c3-os 67.8 108.42 SOURCE3 122 1.0750 1.6759 +c3-c3-p5 77.0 114.24 SOURCE3 4 2.0849 2.5420 +c3-c3-s6 62.4 111.90 SOURCE3 2 1.7244 1.7244 +c3-c3-sh 61.5 111.09 SOURCE3 4 2.8882 2.8907 +c3-c3-ss 61.1 112.69 SOURCE3 24 2.0616 2.1842 +ca-c3-ca 63.6 112.47 SOURCE3 3 0.4951 0.5285 +ca-c3-cc 65.2 108.08 SOURCE3 8 3.1217 4.1083 +ca-c3-cd 65.2 108.08 SOURCE3 8 same as ca-c3-cc +ca-c3-h1 46.8 110.95 SOURCE3 12 0.8880 1.1170 +ca-c3-hc 47.0 110.15 SOURCE3 47 1.1349 1.2602 +ca-c3-n2 66.0 112.10 SOURCE3 1 0.0000 0.0000 +ca-c3-nc 68.2 106.51 SOURCE3 1 0.0000 0.0000 +ca-c3-nd 68.2 106.51 SOURCE3 1 same as ca-c3-nc +ca-c3-oh 67.2 112.97 SOURCE3 1 0.0000 0.0000 +ca-c3-os 67.7 110.51 SOURCE3 4 3.2176 3.2176 +cc-c3-cc 65.5 107.99 SOURCE3 10 5.0855 5.1937 +cd-c3-cd 65.5 107.99 SOURCE3 10 5.0855 5.1937 +cc-c3-cd 67.3 102.35 SOURCE3 1 0.0000 0.0000 +cc-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215 +cd-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215 +cc-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276 +cd-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276 +cc-c3-nc 68.4 107.04 SOURCE3 2 0.0000 0.0000 +cd-c3-nd 68.4 107.04 SOURCE3 2 same as cc-c3-nc +cc-c3-os 67.8 111.28 SOURCE3 7 2.5177 2.9265 +cd-c3-os 67.8 111.28 SOURCE3 7 same as cc-c3-os +cd-c3-sh 61.1 114.02 SOURCE3 1 0.0000 0.0000 +cc-c3-sh 61.1 114.02 SOURCE3 1 same as cd-c3-sh +ce-c3-hc 47.0 110.98 SOURCE3 27 0.1170 0.1559 +cf-c3-hc 47.0 110.98 SOURCE3 27 same as ce-c3-hc +cl-c3-cl 54.2 111.03 SOURCE2 6 0.9889 1.1324 +cl-c3-f 59.0 109.60 SOURCE2 3 0.3333 0.3742 +cl-c3-h1 40.7 105.93 SOURCE3 19 0.9624 1.1883 +cl-c3-hc 40.3 107.65 SOURCE2 2 2.2500 2.2500 +cx-c3-hc 46.7 111.35 SOURCE3 4 0.0000 0.0000 +cy-c3-hc 46.5 110.17 SOURCE3 16 0.5607 0.5693 +f -c3-f 71.3 107.16 SOURCE2 10 0.9600 1.1324 +f -c3-h1 51.6 107.85 SOURCE3 14 0.8579 0.9537 +f -c3-h2 51.4 108.41 SOURCE3 6 0.4791 0.5081 +f -c3-hc 51.3 108.92 SOURCE2 5 2.4272 3.0534 +f -c3-n2 69.2 110.40 SOURCE2 3 2.3333 2.6470 +h1-c3-h1 39.2 109.55 SOURCE3 1888 0.8483 1.1205 +h1-c3-n 49.8 109.32 SOURCE3 91 0.8246 1.0325 +h1-c3-n2 49.3 109.61 SOURCE3 63 0.7888 1.0452 +h1-c3-n3 49.4 109.92 SOURCE3 313 0.8219 1.1810 +h1-c3-na 49.9 109.45 SOURCE3 53 0.7716 0.9555 +h1-c3-nc 50.1 108.57 SOURCE3 6 0.0720 0.0764 +h1-c3-nd 50.1 108.57 SOURCE3 6 same as h1-c3-nc +h1-c3-nh 49.7 109.96 SOURCE3 70 0.4865 0.7000 +h1-c3-no 48.1 107.56 SOURCE3 3 0.0000 0.0000 +h1-c3-o 52.0 117.19 SOURCE3 6 0.0003 0.0003 +h1-c3-oh 51.0 109.88 SOURCE3 63 1.1555 1.3172 +h1-c3-os 50.8 108.82 SOURCE3 541 0.5769 0.8042 +h1-c3-s 41.2 112.60 SOURCE3 6 0.0026 0.0026 +h1-c3-s4 42.9 108.66 SOURCE3 201 0.2964 0.3834 +h1-c3-s6 43.9 108.11 SOURCE3 160 0.3521 0.5518 +h1-c3-sh 42.4 109.21 SOURCE3 22 1.0660 1.2028 +h1-c3-ss 42.4 109.34 SOURCE3 356 0.4558 0.6573 +h1-c3-sx 42.8 108.69 SOURCE3 90 0.2163 0.2749 +h1-c3-sy 43.7 108.09 SOURCE3 93 0.2266 0.2556 +h2-c3-h2 39.0 109.19 SOURCE3 29 1.8754 3.1352 +h2-c3-i 38.7 104.99 SOURCE3 2 0.0000 0.0000 +h2-c3-n 50.0 108.31 SOURCE3 4 0.0000 0.0000 +h2-c3-n2 49.1 110.22 SOURCE3 6 0.2011 0.2133 +h2-c3-n3 49.3 109.91 SOURCE3 4 0.0000 0.0000 +h2-c3-na 50.3 107.66 SOURCE3 6 1.2854 1.4096 +h2-c3-nc 49.8 109.47 SOURCE3 10 0.2445 0.3133 +h2-c3-nd 49.8 109.47 SOURCE3 10 same as h2-c3-nc +h2-c3-nh 49.5 110.80 SOURCE3 4 0.0000 0.0000 +h2-c3-no 47.8 108.69 SOURCE3 4 0.0000 0.0000 +h2-c3-o 53.8 108.97 SOURCE3 4 0.0000 0.0000 +h2-c3-oh 51.3 108.30 SOURCE3 6 0.5117 0.5715 +h2-c3-os 50.8 108.58 SOURCE3 44 0.9621 1.2773 +h2-c3-s 42.3 106.75 SOURCE3 4 0.0000 0.0000 +h2-c3-s4 42.9 108.58 SOURCE3 8 0.2408 0.2408 +h2-c3-s6 43.8 108.42 SOURCE3 4 0.0000 0.0000 +h2-c3-sh 42.7 107.87 SOURCE3 6 0.4125 0.4376 +h2-c3-ss 42.3 109.75 SOURCE3 10 0.2525 0.3442 +h3-c3-n3 50.1 106.77 SOURCE3 1 0.0000 0.0000 +h3-c3-nc 49.9 109.37 SOURCE3 1 0.0000 0.0000 +h3-c3-nd 49.9 109.37 SOURCE3 1 same as h3-c3-nc +h3-c3-nh 50.0 108.93 SOURCE3 1 0.0000 0.0000 +hc-c3-hc 39.4 108.35 SOURCE3 2380 0.7199 0.9006 +hc-c3-i 38.6 104.99 SOURCE0 1 +hc-c3-n 49.8 109.50 SOURCE0 1 +hc-c3-n2 49.3 109.50 SOURCE0 1 +hc-c3-n3 49.4 109.80 SOURCE2 5 1.5200 2.0070 +hc-c3-n4 49.0 107.90 SOURCE0 1 +hc-c3-na 49.9 109.50 SOURCE0 1 +hc-c3-nh 49.4 111.54 SOURCE0 1 +hc-c3-no 48.2 107.20 SOURCE2 1 0.0000 0.0000 +hc-c3-oh 51.1 109.50 SOURCE0 1 +hc-c3-os 50.9 108.70 SOURCE2 13 2.0769 2.3739 +hc-c3-p2 52.4 110.18 SOURCE3 25 0.3432 0.4057 +hc-c3-p3 52.7 110.14 SOURCE3 325 0.4003 0.5126 +hc-c3-p4 53.2 109.59 SOURCE3 87 0.2573 0.3196 +hc-c3-p5 53.8 109.64 SOURCE3 69 0.5787 0.8112 +hc-c3-px 53.5 109.74 SOURCE3 84 0.2586 0.3474 +hc-c3-py 53.9 109.54 SOURCE3 39 0.1670 0.1999 +hc-c3-s4 43.1 107.50 SOURCE2 1 0.0000 0.0000 +hc-c3-s6 43.8 108.20 SOURCE0 1 +hc-c3-sh 42.7 107.87 SOURCE2 3 1.9778 2.0981 +hc-c3-ss 42.5 108.76 SOURCE2 3 1.4244 1.6891 +hx-c3-hx 39.0 110.74 SOURCE3 137 0.3838 0.5531 +hx-c3-n4 49.0 107.91 SOURCE3 148 0.4013 0.5899 +i -c3-i 62.0 113.12 SOURCE3 1 0.0000 0.0000 +n -c3-n 68.8 113.81 SOURCE3 1 0.0000 0.0000 +n2-c3-n2 69.9 107.70 SOURCE3 1 0.0000 0.0000 +n2-c3-os 71.1 108.03 SOURCE3 1 0.0000 0.0000 +n3-c3-n3 69.3 110.48 SOURCE3 1 0.0000 0.0000 +n3-c3-nc 68.8 113.29 SOURCE3 1 0.0000 0.0000 +n3-c3-nd 68.8 113.29 SOURCE3 1 same as n3-c3-nc +n3-c3-nh 71.1 105.80 SOURCE3 1 0.0000 0.0000 +n4-c3-n4 67.1 113.32 SOURCE3 1 0.0000 0.0000 +na-c3-na 69.1 113.49 SOURCE3 1 0.0000 0.0000 +na-c3-os 71.2 109.19 SOURCE3 2 0.6009 0.6009 +nc-c3-nc 70.0 110.61 SOURCE3 1 0.0000 0.0000 +nd-c3-nd 70.0 110.61 SOURCE3 1 same as nc-c3-nc +nc-c3-nh 69.3 112.43 SOURCE3 1 0.0000 0.0000 +nd-c3-nh 69.3 112.43 SOURCE3 1 same as nc-c3-nh +nc-c3-os 69.3 115.41 SOURCE3 3 0.8415 1.0288 +nd-c3-os 69.3 115.41 SOURCE3 3 same as nc-c3-os +nh-c3-nh 71.4 105.87 SOURCE3 1 0.0000 0.0000 +no-c3-no 67.0 108.76 SOURCE3 1 0.0000 0.0000 +o -c3-o 73.4 122.30 SOURCE3 1 0.0000 0.0000 +oh-c3-oh 72.1 111.08 SOURCE3 1 0.0000 0.0000 +oh-c3-os 71.1 113.27 SOURCE3 1 0.0000 0.0000 +oh-c3-sh 63.3 115.46 SOURCE3 1 0.0000 0.0000 +os-c3-os 71.7 110.24 SOURCE3 17 1.6690 2.1340 +os-c3-ss 65.0 109.20 SOURCE3 1 0.0000 0.0000 +p2-c3-p2 98.2 110.48 SOURCE3 1 0.0000 0.0000 +p3-c3-p3 98.9 110.16 SOURCE3 1 0.0000 0.0000 +p5-c3-p5 97.9 116.24 SOURCE3 1 0.0000 0.0000 +s -c3-s 58.3 123.35 SOURCE3 1 0.0000 0.0000 +s4-c3-s4 62.4 112.29 SOURCE3 2 1.2724 1.2724 +s4-c3-s6 62.6 113.52 SOURCE0 1 +s6-c3-s6 63.7 111.75 SOURCE3 1 0.0000 0.0000 +sh-c3-sh 60.8 116.26 SOURCE3 1 0.0000 0.0000 +sh-c3-ss 62.3 110.73 SOURCE0 1 +ss-c3-ss 62.8 109.02 SOURCE3 2 0.2226 0.2226 +br-ca-br 67.3 117.60 SOURCE0 1 +br-ca-ca 63.5 118.13 SOURCE3 8 0.5232 0.6041 +c -ca-c 62.7 120.00 SOURCE0 1 +c -ca-c3 62.6 118.06 SOURCE0 1 +c -ca-ca 64.6 120.14 SOURCE3 40 0.3838 0.4788 +c -ca-ha 46.5 115.90 SOURCE0 1 +c -ca-hc 11.2 120.00 SOURCE0 1 +c -ca-nc 64.4 130.80 SOURCE0 1 +c -ca-nd 64.4 130.80 SOURCE0 1 same as c -ca-nc +c1-ca-c1 64.7 120.00 SOURCE0 1 +c1-ca-ca 65.9 120.00 SOURCE0 1 +c2-ca-c2 62.9 120.00 SOURCE0 1 +c2-ca-ca 64.7 120.60 SOURCE0 1 +c3-ca-c2 62.2 120.00 SOURCE0 1 +c3-ca-c3 62.4 116.80 SOURCE0 1 +c3-ca-ca 63.8 120.63 SOURCE3 60 0.5436 0.7175 +c3-ca-cp 63.7 120.63 SOURCE3 60 0.5436 0.7175 +c3-ca-cq 63.7 120.63 SOURCE3 60 0.5436 0.7175 +ca-ca-ca 67.2 119.97 SOURCE3 1969 0.1024 0.3480 +ca-ca-cc 66.0 120.10 SOURCE3 103 0.2645 0.3451 +ca-ca-cd 66.0 120.10 SOURCE3 103 0.2645 0.3451 +ca-ca-ce 64.9 120.66 SOURCE3 14 0.1371 0.1564 +ca-ca-cf 64.9 120.66 SOURCE3 14 same as ca-ca-ce +ca-ca-cg 65.9 120.05 SOURCE3 6 0.2260 0.2397 +ca-ca-ch 65.9 120.05 SOURCE3 6 same as ca-ca-cg +ca-ca-cl 58.4 119.90 SOURCE2 2 0.0000 0.0000 +ca-ca-cp 67.2 119.07 SOURCE3 14 2.0133 2.3077 +ca-ca-cq 67.2 119.07 SOURCE3 14 2.0133 2.3077 +ca-ca-cx 64.8 119.68 SOURCE3 2 0.0000 0.0000 +ca-ca-f 67.6 118.74 SOURCE3 2 0.0000 0.0000 +ca-ca-h4 48.2 121.09 SOURCE3 57 1.0923 1.4696 +ca-ca-ha 48.5 120.01 SOURCE3 2980 0.1509 0.2511 +ca-ca-i 58.6 118.47 SOURCE3 10 0.4657 0.6181 +ca-ca-n 68.0 119.89 SOURCE3 18 0.1731 0.2095 +ca-ca-n2 66.8 119.57 SOURCE0 1 +ca-ca-n3 18.5 121.19 SOURCE0 1 +ca-ca-n4 67.3 118.41 SOURCE3 6 0.1594 0.1691 +ca-ca-na 70.2 118.34 SOURCE3 54 2.1861 3.6168 +ca-ca-nb 69.2 122.63 SOURCE3 83 0.9345 1.1249 +ca-ca-nc 70.1 119.72 SOURCE3 22 2.1776 3.3994 +ca-ca-nd 70.1 119.72 SOURCE3 22 2.1776 3.3994 +ca-ca-ne 67.7 119.88 SOURCE3 24 0.2867 0.3637 +ca-ca-nf 67.7 119.88 SOURCE3 24 0.2867 0.3637 +ca-ca-nh 69.3 120.13 SOURCE3 193 0.4375 0.6341 +ca-ca-no 66.9 119.54 SOURCE3 10 1.0504 1.3187 +ca-ca-o 70.9 123.43 SOURCE3 4 0.0000 0.0000 +ca-ca-oh 69.8 119.94 SOURCE3 14 0.1421 0.1627 +ca-ca-os 69.8 119.20 SOURCE3 52 0.4006 0.5240 +ca-ca-p2 77.9 114.36 SOURCE0 1 +ca-ca-p3 76.3 120.73 SOURCE3 6 0.1200 0.1273 +ca-ca-p4 77.1 120.30 SOURCE0 1 +ca-ca-p5 77.6 119.98 SOURCE0 1 +ca-ca-pe 76.3 120.45 SOURCE3 20 0.2577 0.2719 +ca-ca-pf 76.3 120.45 SOURCE3 20 0.2577 0.2719 +ca-ca-px 76.4 120.53 SOURCE3 10 0.4207 0.4509 +ca-ca-py 77.4 119.98 SOURCE3 6 0.0632 0.0670 +ca-ca-s 62.2 122.55 SOURCE3 4 0.0000 0.0000 +ca-ca-s4 61.7 119.15 SOURCE0 1 +ca-ca-s6 62.5 119.11 SOURCE0 1 +ca-ca-sh 61.5 120.13 SOURCE3 4 0.0431 0.0431 +ca-ca-ss 62.0 119.93 SOURCE3 16 0.3295 0.3901 +ca-ca-sx 61.2 119.18 SOURCE3 6 0.0409 0.0434 +ca-ca-sy 61.6 119.89 SOURCE3 24 1.1928 1.8813 +cd-ca-nb 66.9 126.21 SOURCE3 1 0.0000 0.0000 +cc-ca-nb 66.9 126.21 SOURCE3 1 same as cd-ca-nb +cl-ca-cl 54.2 118.72 SOURCE0 1 +cp-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484 +cq-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484 +cp-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000 +cq-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000 +f -ca-f 68.1 117.50 SOURCE0 1 +h4-ca-n 49.5 116.02 SOURCE0 1 +h4-ca-na 51.9 114.65 SOURCE3 5 1.5115 1.5484 +h4-ca-nb 51.8 115.94 SOURCE3 52 0.5536 0.7370 +h4-ca-nc 51.5 118.36 SOURCE0 1 +h4-ca-nd 51.5 118.36 SOURCE0 1 same as h4-ca-nc +h4-ca-os 52.3 111.15 SOURCE0 1 +h4-ca-ss 42.4 116.19 SOURCE0 1 +h5-ca-nb 51.8 116.35 SOURCE3 30 0.4960 0.5545 +h5-ca-nc 50.7 122.11 SOURCE0 1 +h5-ca-nd 50.7 122.11 SOURCE0 1 same as h5-ca-nc +ha-ca-n2 48.1 116.00 SOURCE2 1 0.0000 0.0000 +ha-ca-p2 50.1 122.56 SOURCE0 1 +i -ca-i 62.3 119.28 SOURCE0 1 +n -ca-nc 69.7 123.86 SOURCE0 1 +n -ca-nd 69.7 123.86 SOURCE0 1 same as n -ca-nc +n -ca-nh 71.3 116.16 SOURCE0 1 +n2-ca-n2 66.5 120.00 SOURCE0 1 +n2-ca-na 69.2 119.60 SOURCE0 1 +n4-ca-n4 67.7 116.82 SOURCE0 1 +na-ca-na 74.5 113.32 SOURCE0 1 +na-ca-nb 70.2 128.56 SOURCE3 3 0.3052 0.3533 +nb-ca-nb 71.2 125.84 SOURCE3 17 2.5680 4.1190 +nb-ca-nd 71.1 126.50 SOURCE3 2 0.0000 0.0000 +nb-ca-nc 71.1 126.50 SOURCE3 2 same as nb-ca-nd +nb-ca-nh 72.6 118.96 SOURCE3 3 0.0580 0.0706 +nc-ca-nc 70.7 128.74 SOURCE0 1 +nd-ca-nd 70.7 128.74 SOURCE0 1 same as nc-ca-nc +nc-ca-nh 72.8 118.86 SOURCE0 1 +nd-ca-nh 72.8 118.86 SOURCE0 1 same as nc-ca-nh +nh-ca-nh 71.4 120.98 SOURCE0 1 +no-ca-no 67.4 117.14 SOURCE0 1 +o -ca-o 75.5 126.82 SOURCE0 1 +oh-ca-oh 72.6 120.00 SOURCE0 1 +os-ca-os 74.0 113.73 SOURCE0 1 +p2-ca-p2 94.5 121.20 SOURCE0 1 +p3-ca-p3 95.2 121.46 SOURCE0 1 +p5-ca-p5 97.3 120.00 SOURCE0 1 +s -ca-s 61.4 125.14 SOURCE0 1 +s4-ca-s4 65.0 105.81 SOURCE0 1 +s6-ca-s6 66.0 105.81 SOURCE0 1 +sh-ca-sh 61.0 120.24 SOURCE0 1 +ss-ca-ss 62.9 115.15 SOURCE0 1 +c -cc-c2 65.4 121.76 SOURCE3 1 0.0000 0.0000 +c -cd-c2 65.4 121.76 SOURCE3 1 same as c -cc-c2 +c -cc-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063 +c -cd-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063 +c -cc-ca 63.6 122.95 SOURCE3 1 0.0000 0.0000 +c -cd-ca 63.6 122.95 SOURCE3 1 same as c -cc-ca +c -cc-cc 63.7 122.69 SOURCE3 2 0.0000 0.0000 +c -cd-cd 63.7 122.69 SOURCE3 2 0.0000 0.0000 +c -cc-cd 65.7 119.92 SOURCE3 61 2.5574 3.8679 +c -cd-cc 65.7 119.92 SOURCE3 61 2.5574 3.8679 +c -cc-cl 57.8 121.79 SOURCE3 1 0.0000 0.0000 +c -cd-cl 57.8 121.79 SOURCE3 1 same as c -cc-cl +c -cc-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713 +c -cd-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713 +c -cc-n2 68.4 120.89 SOURCE3 1 0.0000 0.0000 +c -cd-n2 68.4 120.89 SOURCE3 1 same as c -cc-n2 +c -cc-nd 70.1 112.91 SOURCE3 1 0.0000 0.0000 +c -cd-nc 70.1 112.91 SOURCE3 1 same as c -cc-nd +c -cc-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845 +c -cd-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845 +c2-cc-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000 +c2-cd-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000 +c2-cc-ca 64.4 128.22 SOURCE3 1 0.0000 0.0000 +c2-cd-ca 64.4 128.22 SOURCE3 1 same as c2-cc-ca +c2-cc-cc 65.3 125.41 SOURCE3 3 2.0867 2.0867 +c2-cd-cd 65.3 125.41 SOURCE3 3 2.0867 2.0867 +c2-cc-cd 69.1 117.02 SOURCE3 2 0.0703 0.0703 +c2-cd-cc 69.1 117.02 SOURCE3 2 same as c2-cc-cd +c2-cc-ha 48.7 122.72 SOURCE3 2 0.0092 0.0092 +c2-cd-ha 48.7 122.72 SOURCE3 2 same as c2-cc-ha +c2-cc-n 67.7 126.90 SOURCE3 1 0.0000 0.0000 +c2-cd-n 67.7 126.90 SOURCE3 1 same as c2-cc-n +c2-cc-os 70.5 119.31 SOURCE3 2 2.2167 2.2167 +c2-cd-os 70.5 119.31 SOURCE3 2 same as c2-cc-os +c3-cc-ca 64.1 117.81 SOURCE3 8 9.2044 9.2060 +c3-cd-ca 64.1 117.81 SOURCE3 8 same as c3-cc-ca +c3-cc-cc 64.7 115.97 SOURCE3 4 2.7731 3.0507 +c3-cd-cd 64.7 115.97 SOURCE3 4 2.7731 3.0507 +c3-cc-cd 64.8 119.45 SOURCE3 35 7.1944 8.2040 +c3-cd-cc 64.8 119.45 SOURCE3 35 7.1944 8.2040 +c3-cc-cf 65.4 117.84 SOURCE3 1 0.0000 0.0000 +c3-cd-ce 65.4 117.84 SOURCE3 1 same as c3-cc-cf +c3-cc-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091 +c3-cd-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091 +c3-cc-n2 64.5 131.55 SOURCE3 1 0.0000 0.0000 +c3-cd-n2 64.5 131.55 SOURCE3 1 same as c3-cc-n2 +c3-cc-na 65.5 122.80 SOURCE3 4 0.4055 0.4308 +c3-cd-na 65.5 122.80 SOURCE3 4 0.4055 0.4308 +c3-cc-nc 65.8 121.44 SOURCE3 2 0.1912 0.1912 +c3-cd-nd 65.8 121.44 SOURCE3 2 same as c3-cc-nc +c3-cc-nd 66.4 121.96 SOURCE3 6 4.6612 4.8451 +c3-cd-nc 66.4 121.96 SOURCE3 6 4.6612 4.8451 +ca-cc-cc 67.7 111.04 SOURCE3 9 5.2494 7.9455 +ca-cd-cd 67.7 111.04 SOURCE3 9 5.2494 7.9455 +ca-cc-cd 68.2 113.51 SOURCE3 26 6.3054 7.4229 +ca-cd-cc 68.2 113.51 SOURCE3 26 6.3054 7.4229 +ca-cc-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167 +ca-cd-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167 +ca-cc-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691 +ca-cd-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691 +ca-cc-n 72.5 104.87 SOURCE3 1 0.0000 0.0000 +ca-cd-n 72.5 104.87 SOURCE3 1 same as ca-cc-n +ca-cc-nd 70.2 115.05 SOURCE3 6 3.7100 4.3938 +ca-cc-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 added by eajfpeters +ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 +ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 added by eajfpeters +ca-cc-os 69.5 116.24 SOURCE3 4 3.6507 5.0903 +ca-cd-os 69.5 116.24 SOURCE3 4 same as ca-cc-os +ca-cc-ss 64.9 111.09 SOURCE3 4 0.0000 0.0000 +ca-cd-ss 64.9 111.09 SOURCE3 4 same as ca-cc-ss +cc-cc-cc 67.9 110.70 SOURCE3 54 2.3111 3.4091 +cd-cd-cd 67.9 110.70 SOURCE3 54 2.3111 3.4091 +cc-cc-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960 +cc-cd-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960 +cc-cc-cf 65.6 123.92 SOURCE3 1 0.0000 0.0000 +cd-cd-ce 65.6 123.92 SOURCE3 1 same as cc-cc-cf +cc-cc-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734 +cd-cd-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734 +cc-cc-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195 +cd-cd-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195 +cc-cc-n 67.9 119.89 SOURCE3 36 0.1731 0.2095 +cd-cd-n 67.9 119.89 SOURCE3 36 0.1731 0.2095 +cc-cc-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642 +cd-cd-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642 +cc-cc-na 72.2 106.80 SOURCE3 33 0.4847 0.6297 +cd-cd-na 72.2 106.80 SOURCE3 33 same as cc-cc-na +cc-cc-nc 70.0 113.42 SOURCE3 4 1.1985 1.3957 +cd-cd-nd 70.0 113.42 SOURCE3 4 same as cc-cc-nc +cc-cc-nd 71.1 112.56 SOURCE3 141 3.3765 4.2871 +cd-cd-nc 71.1 112.56 SOURCE3 141 3.3765 4.2871 +cc-cc-os 68.4 120.43 SOURCE3 4 7.5873 8.6974 +cd-cd-os 68.4 120.43 SOURCE3 4 same as cc-cc-os +cc-cc-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000 +cd-cd-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000 +cd-cc-cd 69.3 115.51 SOURCE3 2 0.0000 0.0000 +cc-cd-cc 69.3 115.51 SOURCE3 2 0.0000 0.0000 +cd-cc-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355 +cc-cd-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355 +cd-cc-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334 +cc-cd-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334 +cd-cc-n 70.7 115.52 SOURCE3 52 1.0811 1.3322 +cc-cd-n 70.7 115.52 SOURCE3 52 1.0811 1.3322 +cd-cc-na 72.9 109.42 SOURCE3 265 1.3410 2.6051 +cc-cd-na 72.9 109.42 SOURCE3 265 1.3410 2.6051 +cd-cc-nc 71.0 114.98 SOURCE3 23 4.6219 5.3935 +cc-cd-nd 71.0 114.98 SOURCE3 23 4.6219 5.3935 +cd-cc-nh 68.4 125.04 SOURCE3 1 0.0000 0.0000 +cc-cd-nh 68.4 125.04 SOURCE3 1 same as cd-cc-nh +cd-cc-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018 +cc-cd-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018 +cd-cc-os 70.0 120.30 SOURCE3 64 3.4271 5.4354 +cc-cd-os 70.0 120.30 SOURCE3 64 3.4271 5.4354 +cd-cc-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653 +cc-cd-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653 +cl-cc-nd 59.8 125.30 SOURCE3 1 0.0000 0.0000 +cl-cd-nc 59.8 125.30 SOURCE3 1 same as cl-cc-nd +h4-cc-n 50.4 117.62 SOURCE3 53 0.6887 0.9721 +h4-cd-n 50.4 117.62 SOURCE3 53 0.6887 0.9721 +h4-cc-na 50.2 119.66 SOURCE3 294 0.9445 2.4702 +h4-cd-na 50.2 119.66 SOURCE3 294 0.9445 2.4702 +h4-cc-nc 50.0 120.03 SOURCE3 16 1.9828 2.3863 +h4-cd-nd 50.0 120.03 SOURCE3 16 1.9828 2.3863 +h4-cc-nd 51.4 119.11 SOURCE3 135 1.2486 1.6946 +h4-cd-nc 51.4 119.11 SOURCE3 135 1.2486 1.6946 +h4-cc-os 52.3 111.89 SOURCE3 61 1.5084 2.3500 +h4-cd-os 52.3 111.89 SOURCE3 61 1.5084 2.3500 +h4-cc-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156 +h4-cd-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156 +h5-cc-na 49.8 122.10 SOURCE3 16 1.2773 1.4626 +h5-cd-na 49.8 122.10 SOURCE3 16 1.2773 1.4626 +h5-cc-nc 49.3 123.70 SOURCE3 6 0.2952 0.3547 +h5-cd-nd 49.3 123.70 SOURCE3 6 0.2952 0.3547 +h5-cc-nd 50.1 125.38 SOURCE3 40 1.6952 2.2157 +h5-cd-nc 50.1 125.38 SOURCE3 40 1.6952 2.2157 +h5-cc-os 51.3 116.33 SOURCE3 12 2.1788 3.2919 +h5-cd-os 51.3 116.33 SOURCE3 12 2.1788 3.2919 +h5-cc-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237 +h5-cd-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237 +ha-cc-na 49.8 121.50 SOURCE2 1 0.0000 0.0000 +ha-cd-na 49.8 121.50 SOURCE2 1 same as ha-cc-na +ha-cc-nc 50.7 116.54 SOURCE3 5 1.4298 1.4482 +ha-cd-nd 50.7 116.54 SOURCE3 5 1.4298 1.4482 +ha-cc-nd 51.4 118.88 SOURCE3 20 2.6038 2.8923 +ha-cd-nc 51.4 118.88 SOURCE3 20 2.6038 2.8923 +ha-cc-os 52.5 110.86 SOURCE3 7 1.2407 1.3846 +ha-cd-os 52.5 110.86 SOURCE3 7 1.2407 1.3846 +ha-cc-ss 42.3 121.64 SOURCE2 5 1.0080 1.3276 +ha-cd-ss 42.3 121.64 SOURCE2 5 same as ha-cc-ss +n -cc-c 68.2 116.06 SOURCE3 1 0.0000 0.0000 +c -cd-n 68.2 116.06 SOURCE3 1 same as n -cc-c +n -cc-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000 +n -cd-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000 +na-cc-nc 69.7 125.32 SOURCE3 1 0.0000 0.0000 +na-cd-nd 69.7 125.32 SOURCE3 1 same as na-cc-nc +na-cc-nd 74.8 112.02 SOURCE3 17 1.9564 2.2434 +na-cd-nc 74.8 112.02 SOURCE3 17 1.9564 2.2434 +nc-cc-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642 +nc-cd-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642 +nc-cc-ss 64.6 119.86 SOURCE3 2 0.0000 0.0000 +nd-cd-ss 64.6 119.86 SOURCE3 2 same as nc-cc-ss +nd-cc-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313 +nc-cd-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313 +nd-cc-os 73.0 119.14 SOURCE3 16 7.0412 7.4096 +nc-cd-os 73.0 119.14 SOURCE3 16 7.0412 7.4096 +nd-cc-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449 +nc-cd-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449 +nh-cc-nh 72.9 115.96 SOURCE3 1 0.0000 0.0000 +nh-cd-nh 72.9 115.96 SOURCE3 1 same as nh-cc-nh +os-cc-ss 62.0 132.01 SOURCE3 1 0.0000 0.0000 +os-cd-ss 62.0 132.01 SOURCE3 1 same as os-cc-ss +ss-cc-ss 62.2 122.30 SOURCE3 2 0.0000 0.0000 +ss-cd-ss 62.2 122.30 SOURCE3 2 same as ss-cc-ss +c -cd-nd 64.3 130.80 SOURCE3 1 0.0000 0.0000 +c -cc-nc 64.3 130.80 SOURCE3 1 same as c -cd-nd +c3-cd-os 67.8 115.89 SOURCE3 1 0.0000 0.0000 +c3-cc-os 67.8 115.89 SOURCE3 1 same as c3-cd-os +cd-cd-nh 68.6 118.98 SOURCE3 1 0.0000 0.0000 +cc-cc-nh 68.6 118.98 SOURCE3 1 same as cd-cd-nh +cd-cd-pc 80.8 115.36 SOURCE3 84 3.0583 3.2889 +cc-cc-pd 80.8 115.36 SOURCE3 84 same as cd-cd-pc +ha-cd-pc 53.6 121.76 SOURCE3 84 2.0450 2.2216 +ha-cc-pd 53.6 121.76 SOURCE3 84 same as ha-cd-pc +n -cd-nc 70.9 123.86 SOURCE3 1 0.0000 0.0000 +n -cc-nd 70.9 123.86 SOURCE3 1 same as n -cd-nc +nd-cd-nh 73.9 111.94 SOURCE3 1 0.0000 0.0000 +nc-cc-nh 73.9 111.94 SOURCE3 1 same as nd-cd-nh +c -ce-c 63.5 118.85 SOURCE3 1 0.0000 0.0000 +c -cf-c 63.5 118.85 SOURCE3 1 same as c -ce-c +c -ce-c2 65.8 120.42 SOURCE3 13 1.3613 1.8877 +c -cf-c2 65.8 120.42 SOURCE3 13 same as c -ce-c2 +c -ce-c3 63.1 118.00 SOURCE3 4 2.0537 2.1860 +c -cf-c3 63.1 118.00 SOURCE3 4 same as c -ce-c3 +c -ce-cf 64.3 126.41 SOURCE3 2 5.7847 5.7847 +c -cf-ce 64.3 126.41 SOURCE3 2 same as c -ce-cf +c -ce-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158 +c -cf-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158 +c -ce-nh 66.7 122.76 SOURCE3 1 0.0000 0.0000 +c -cf-nh 66.7 122.76 SOURCE3 1 same as c -ce-nh +c2-ce-c3 64.3 122.89 SOURCE3 7 0.8750 1.0449 +c2-cf-c3 64.3 122.89 SOURCE3 7 same as c2-ce-c3 +c2-ce-ca 65.2 123.08 SOURCE3 6 2.1558 2.1589 +c2-cf-ca 65.2 123.08 SOURCE3 6 same as c2-ce-ca +c2-ce-ce 65.7 123.08 SOURCE3 12 0.5820 0.6518 +c2-cf-cf 65.7 123.08 SOURCE3 12 same as c2-ce-ce +c2-ce-cg 66.5 122.22 SOURCE3 3 0.7952 0.8434 +c2-cf-ch 66.5 122.22 SOURCE3 3 same as c2-ce-cg +c2-ce-ha 49.6 121.10 SOURCE3 46 1.8238 2.4054 +c2-cf-ha 49.6 121.10 SOURCE3 46 same as c2-ce-ha +c2-ce-n2 70.3 128.70 SOURCE3 1 0.0000 0.0000 +c2-cf-n2 70.3 128.70 SOURCE3 1 same as c2-ce-n2 +c2-ce-ne 69.7 118.32 SOURCE3 7 0.8179 1.0468 +c2-cf-nf 69.7 118.32 SOURCE3 7 same as c2-ce-ne +c2-ce-p2 77.9 118.24 SOURCE0 1 +c2-cf-p2 77.9 118.24 SOURCE0 1 same as c2-ce-p2 +c2-ce-pe 77.6 118.76 SOURCE3 8 2.1170 2.3984 +c2-cf-pf 77.6 118.76 SOURCE3 8 same as c2-ce-pe +c2-ce-px 77.2 119.72 SOURCE3 6 0.3888 0.5213 +c2-cf-px 77.2 119.72 SOURCE3 6 same as c2-ce-px +c2-ce-py 77.4 122.13 SOURCE3 5 3.0715 3.1367 +c2-cf-py 77.4 122.13 SOURCE3 5 same as c2-ce-py +c2-ce-sx 61.6 119.87 SOURCE3 5 0.6330 0.8557 +c2-cf-sx 61.6 119.87 SOURCE3 5 same as c2-ce-sx +c2-ce-sy 62.0 120.35 SOURCE3 5 0.4293 0.5401 +c2-cf-sy 62.0 120.35 SOURCE3 5 same as c2-ce-sy +c3-ce-ca 63.2 117.62 SOURCE3 1 0.0000 0.0000 +c3-cf-ca 63.2 117.62 SOURCE3 1 same as c3-ce-ca +c3-ce-ce 63.3 118.71 SOURCE3 4 1.3456 1.5974 +c3-cf-cf 63.3 118.71 SOURCE3 4 same as c3-ce-ce +c3-ce-n2 68.6 116.94 SOURCE3 2 0.0000 0.0000 +c3-cf-n2 68.6 116.94 SOURCE3 2 same as c3-ce-n2 +ca-ce-ca 63.8 117.93 SOURCE3 1 0.0000 0.0000 +ca-cf-ca 63.8 117.93 SOURCE3 1 same as ca-ce-ca +ca-ce-ha 46.7 116.87 SOURCE3 4 1.2172 1.4055 +ca-cf-ha 46.7 116.87 SOURCE3 4 same as ca-ce-ha +ca-ce-n2 68.5 120.72 SOURCE3 1 0.0000 0.0000 +ca-cf-n2 68.5 120.72 SOURCE3 1 same as ca-ce-n2 +ce-ce-ce 64.5 118.74 SOURCE3 1 0.0000 0.0000 +cf-cf-cf 64.5 118.74 SOURCE3 1 same as ce-ce-ce +ce-ce-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670 +cf-cf-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670 +ce-ce-n2 68.5 123.00 SOURCE3 2 0.0000 0.0000 +cf-cf-n2 68.5 123.00 SOURCE3 2 same as ce-ce-n2 +cf-ce-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696 +ce-cf-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696 +cg-ce-cg 66.0 116.75 SOURCE3 1 0.0000 0.0000 +ch-cf-ch 66.0 116.75 SOURCE3 1 same as cg-ce-cg +cg-ce-ha 47.8 117.00 SOURCE2 1 0.0000 0.0000 +ch-cf-ha 47.8 117.00 SOURCE2 1 same as cg-ce-ha +cg-ce-n1 69.3 119.50 SOURCE2 1 0.0000 0.0000 +ch-cf-n1 69.3 119.50 SOURCE2 1 same as cg-ce-n1 +ha-ce-n2 52.9 119.51 SOURCE3 2 0.4623 0.4623 +ha-cf-n2 52.9 119.51 SOURCE3 2 same as ha-ce-n2 +ha-ce-ne 49.2 118.59 SOURCE3 5 1.0130 1.1113 +ha-cf-nf 49.2 118.59 SOURCE3 5 same as ha-ce-ne +ha-ce-nh 52.1 114.99 SOURCE3 1 0.0000 0.0000 +ha-cf-nh 52.1 114.99 SOURCE3 1 same as ha-ce-nh +ha-ce-p2 51.4 120.11 SOURCE0 1 +ha-cf-p2 51.4 120.11 SOURCE0 1 same as ha-ce-p2 +ha-ce-pe 51.4 119.33 SOURCE3 6 0.7187 0.8966 +ha-cf-pf 51.4 119.33 SOURCE3 6 same as ha-ce-pe +ha-ce-px 51.7 117.90 SOURCE3 6 0.1568 0.1809 +ha-cf-px 51.7 117.90 SOURCE3 6 same as ha-ce-px +ha-ce-py 52.3 118.72 SOURCE3 3 0.2888 0.3064 +ha-cf-py 52.3 118.72 SOURCE3 3 same as ha-ce-py +ha-ce-sx 41.8 115.45 SOURCE3 3 0.6260 0.6640 +ha-cf-sx 41.8 115.45 SOURCE3 3 same as ha-ce-sx +ha-ce-sy 42.3 114.86 SOURCE3 3 0.4447 0.4717 +ha-cf-sy 42.3 114.86 SOURCE3 3 same as ha-ce-sy +ne-ce-ne 68.1 123.87 SOURCE3 1 0.0000 0.0000 +nf-cf-nf 68.1 123.87 SOURCE3 1 same as ne-ce-ne +pe-ce-pe 92.4 129.79 SOURCE3 1 0.0000 0.0000 +pf-cf-pf 92.4 129.79 SOURCE3 1 same as pe-ce-pe +py-ce-py 102.6 108.06 SOURCE3 1 0.0000 0.0000 +py-cf-py 102.6 108.06 SOURCE3 1 same as py-ce-py +sx-ce-sx 60.6 120.32 SOURCE3 1 0.0000 0.0000 +sx-cf-sx 60.6 120.32 SOURCE3 1 same as sx-ce-sx +sy-ce-sy 61.2 119.97 SOURCE3 1 0.0000 0.0000 +sy-cf-sy 61.2 119.97 SOURCE3 1 same as sy-ce-sy +c -cf-cc 63.9 126.07 SOURCE3 1 0.0000 0.0000 +c -ce-cd 63.9 126.07 SOURCE3 1 same as c -cf-cc +cc-cf-ha 49.3 119.16 SOURCE3 1 0.0000 0.0000 +cd-ce-ha 49.3 119.16 SOURCE3 1 same as cc-cf-ha +ce-cf-cf 63.8 130.92 SOURCE3 2 5.4656 5.4656 +ce-ce-cf 63.8 130.92 SOURCE3 2 same as ce-cf-cf +cf-cf-n1 66.6 127.15 SOURCE3 2 2.1936 2.1936 +ce-ce-n1 66.6 127.15 SOURCE3 2 same as cf-cf-n1 +ha-cf-n1 52.5 115.96 SOURCE3 2 3.5425 3.5425 +ha-ce-n1 52.5 115.96 SOURCE3 2 same as ha-cf-n1 +c -cg-c1 56.2 179.14 SOURCE3 2 0.0000 0.0000 +c -ch-c1 56.2 179.14 SOURCE3 2 same as c -cg-c1 +c1-cg-ca 56.4 180.00 SOURCE3 2 0.0000 0.0000 +c1-ch-ca 56.4 180.00 SOURCE3 2 same as c1-cg-ca +c1-cg-ce 56.9 178.32 SOURCE3 1 0.0000 0.0000 +c1-ch-cf 56.9 178.32 SOURCE3 1 same as c1-cg-ce +c1-cg-cg 58.1 180.00 SOURCE3 2 0.0000 0.0000 +c1-ch-ch 58.1 180.00 SOURCE3 2 same as c1-cg-cg +c1-cg-ne 61.7 170.02 SOURCE3 4 0.9102 1.1724 +c1-ch-nf 61.7 170.02 SOURCE3 4 same as c1-cg-ne +c1-cg-pe 71.8 173.29 SOURCE3 11 4.6016 4.9305 +c1-ch-pf 71.8 173.29 SOURCE3 11 same as c1-cg-pe +ca-cg-n1 58.8 180.00 SOURCE3 1 0.0000 0.0000 +ca-ch-n1 58.8 180.00 SOURCE3 1 same as ca-cg-n1 +ce-cg-n1 59.1 179.58 SOURCE3 2 0.0000 0.0000 +cf-ch-n1 59.1 179.58 SOURCE3 2 same as ce-cg-n1 +n1-cg-ne 63.4 176.17 SOURCE2 3 2.5556 3.0641 +n1-ch-nf 63.4 176.17 SOURCE2 3 same as n1-cg-ne +f -cl-f 0.0 87.50 SOURCE2 1 0.0000 0.0000 +ca-cp-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123 +ca-cp-cp 62.6 127.01 SOURCE3 18 7.1022 7.1465 +ca-cp-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000 +cp-cp-cp 72.2 90.00 SOURCE3 4 0.0000 0.0000 +cp-cp-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000 +ca-cq-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123 +ca-cq-cq 62.6 127.01 SOURCE3 18 7.1022 7.1465 +ca-cq-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000 +cq-cq-cq 72.2 90.00 SOURCE3 4 0.0000 0.0000 +cq-cq-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000 +c -cu-cu 95.0 62.60 SOURCE2 1 0.0000 0.0000 +cu-cu-cx 101.0 50.80 SOURCE2 1 0.0000 0.0000 +cu-cu-ha 46.1 147.73 SOURCE2 3 1.8889 2.0950 +cv-cv-cy 73.3 94.17 SOURCE3 2 0.0000 0.0000 +cv-cv-ha 47.3 133.70 SOURCE3 2 0.0000 0.0000 +cx-cv-cx 84.7 63.90 SOURCE2 1 0.0000 0.0000 +cy-cv-ha 42.9 132.14 SOURCE3 2 0.0000 0.0000 +c -cx-cx 72.6 88.75 SOURCE2 2 31.0500 31.0500 +c -cx-hc 46.0 118.50 SOURCE2 1 0.0000 0.0000 +c2-cx-hc 44.5 124.20 SOURCE2 2 0.0000 0.0000 +c3-cx-c3 61.5 120.00 SOURCE2 1 0.0000 0.0000 +c3-cx-cx 61.7 120.67 SOURCE3 4 0.0000 0.0000 +ca-cx-oh 69.3 112.93 SOURCE3 1 0.0000 0.0000 +ca-cx-os 66.5 118.12 SOURCE3 2 0.0000 0.0000 +cl-cx-cl 54.4 114.20 SOURCE2 1 0.0000 0.0000 +cl-cx-cx 56.9 118.70 SOURCE2 1 0.0000 0.0000 +cl-cx-h1 40.4 111.43 SOURCE3 1 0.0000 0.0000 +cl-cx-hc 39.6 115.80 SOURCE2 1 0.0000 0.0000 +cu-cx-cu 91.5 54.60 SOURCE2 1 0.0000 0.0000 +cx-cx-cx 85.3 63.75 SOURCE2 11 6.2810 11.0052 +cx-cx-cy 67.5 100.53 SOURCE3 4 0.0000 0.0000 +cx-cx-f 64.7 117.25 SOURCE3 2 0.0000 0.0000 +cx-cx-h1 45.5 119.66 SOURCE3 12 0.2763 0.4529 +cx-cx-hc 45.8 117.92 SOURCE3 92 0.7174 1.1927 +cx-cx-n3 65.3 116.30 SOURCE2 1 0.0000 0.0000 +cx-cx-os 93.3 59.41 SOURCE3 4 0.0000 0.0000 +cy-cx-hc 44.0 125.43 SOURCE3 2 0.0000 0.0000 +f -cx-f 70.6 106.90 SOURCE2 2 1.4000 1.4000 +f -cx-h1 50.3 111.68 SOURCE3 1 0.0000 0.0000 +f -cx-hc 50.2 112.30 SOURCE2 1 0.0000 0.0000 +h1-cx-h1 38.4 115.45 SOURCE3 4 0.0168 0.0168 +h1-cx-os 50.0 115.17 SOURCE3 8 0.0226 0.0226 +h2-cx-h2 37.9 119.43 SOURCE3 1 0.0000 0.0000 +h2-cx-n2 47.6 117.18 SOURCE3 4 0.0000 0.0000 +hc-cx-hc 38.6 114.47 SOURCE3 19 0.2816 0.3295 +hc-cx-os 50.3 114.10 SOURCE2 1 0.0000 0.0000 +n -cx-oh 69.2 119.75 SOURCE3 2 0.0000 0.0000 +n -cx-os 91.6 65.98 SOURCE3 1 0.0000 0.0000 +n2-cx-n2 102.1 50.16 SOURCE3 1 0.0000 0.0000 +oh-cx-oh 76.7 107.85 SOURCE3 1 0.0000 0.0000 +oh-cx-os 71.6 118.12 SOURCE3 4 1.3581 1.3581 +os-cx-os 93.3 66.95 SOURCE3 1 0.0000 0.0000 +c -cy-cy 71.4 85.95 SOURCE3 4 2.1019 2.1019 +c -cy-hc 45.7 113.85 SOURCE3 8 0.2067 0.2067 +c -cy-os 74.7 88.50 SOURCE2 1 0.0000 0.0000 +c2-cy-cy 66.1 100.40 SOURCE2 1 0.0000 0.0000 +c3-cy-cy 62.0 114.15 SOURCE3 12 5.4760 6.0450 +c3-cy-h1 46.6 109.66 SOURCE3 2 0.0000 0.0000 +c3-cy-hc 46.2 111.55 SOURCE3 5 0.5021 0.6276 +c3-cy-n3 65.3 112.92 SOURCE3 2 0.0000 0.0000 +cl-cy-cy 57.6 112.00 SOURCE3 2 0.0000 0.0000 +cl-cy-h1 41.0 106.59 SOURCE3 1 0.0000 0.0000 +cl-cy-hc 39.6 114.00 SOURCE2 1 0.0000 0.0000 +cv-cy-cy 71.8 85.83 SOURCE3 2 0.0000 0.0000 +cv-cy-hc 45.8 115.88 SOURCE3 4 0.0000 0.0000 +cx-cy-cy 66.1 101.23 SOURCE3 4 0.0000 0.0000 +cx-cy-hc 45.3 118.30 SOURCE2 3 5.4000 5.7799 +cy-cy-cy 70.2 87.61 SOURCE3 32 1.1419 1.5407 +cy-cy-h1 44.9 114.84 SOURCE3 20 1.8317 2.5651 +cy-cy-hc 44.8 115.14 SOURCE3 114 0.7232 0.8364 +cy-cy-n 64.9 112.13 SOURCE3 31 1.0775 2.0700 +cy-cy-n3 73.5 87.58 SOURCE3 4 0.6135 0.6135 +cy-cy-oh 66.0 114.19 SOURCE3 4 0.0000 0.0000 +cy-cy-os 72.9 91.10 SOURCE3 4 0.4160 0.4160 +h1-cy-h1 39.0 109.72 SOURCE3 6 0.7518 0.8087 +h1-cy-n3 48.2 113.36 SOURCE3 6 1.3680 1.4509 +h1-cy-oh 50.9 111.49 SOURCE3 2 0.0000 0.0000 +h1-cy-os 49.7 110.94 SOURCE3 8 0.6521 0.6522 +hc-cy-hc 39.2 109.04 SOURCE3 28 0.4802 0.5962 +ca-i -cl 0.0 90.21 SOURCE3 2 0.0000 0.0000 +ca-i -o 0.0 97.08 SOURCE3 5 0.1786 0.2233 +cl-i -cl 0.0 179.58 SOURCE3 1 0.0000 0.0000 +br-n -br 66.6 116.20 SOURCE3 1 0.0000 0.0000 +br-n -c 61.9 120.77 SOURCE3 5 2.1068 2.6390 +br-n -ca 62.1 118.19 SOURCE0 1 +br-n -cd 62.3 118.19 SOURCE3 1 0.0000 0.0000 +br-n -cc 62.3 118.19 SOURCE3 1 same as br-n -cd +c -n -c 67.4 119.63 SOURCE3 13 6.4901 7.0653 +c -n -c1 68.5 117.04 SOURCE3 1 0.0000 0.0000 +c -n -c2 65.1 122.15 SOURCE3 9 4.1277 5.1016 +c -n -c3 63.9 121.35 SOURCE3 54 1.7456 2.3808 +c -n -ca 64.3 123.71 SOURCE3 10 3.3441 3.8159 +c -n -cc 65.2 124.19 SOURCE3 57 1.8239 2.2262 +c -n -cd 65.2 124.19 SOURCE3 57 1.8239 2.2262 +c -n -cl 58.2 115.32 SOURCE3 3 0.5092 0.5401 +c -n -cx 65.9 112.77 SOURCE3 1 0.0000 0.0000 +c -n -f 68.3 108.63 SOURCE3 3 4.4109 4.6785 +c -n -hn 49.2 118.46 SOURCE3 157 1.8119 2.4094 +c -n -i 56.3 120.38 SOURCE3 5 1.6364 2.1600 +c -n -n 68.2 118.42 SOURCE3 10 2.3102 2.8922 +c -n -n2 68.1 120.59 SOURCE3 9 1.9051 3.2410 +c -n -n3 67.1 120.43 SOURCE3 5 0.9122 0.9481 +c -n -n4 68.8 112.32 SOURCE3 5 1.2355 1.2622 +c -n -na 68.2 119.20 SOURCE3 11 2.1211 2.3032 +c -n -nc 68.6 120.31 SOURCE3 4 1.9095 2.2197 +c -n -nd 68.6 120.31 SOURCE3 4 same as c -n -nc +c -n -nh 68.0 117.06 SOURCE3 4 0.4170 0.4454 +c -n -no 66.5 118.16 SOURCE3 4 4.5037 5.4870 +c -n -o 71.6 118.90 SOURCE3 9 4.4216 5.4085 +c -n -oh 69.5 113.39 SOURCE3 6 1.2395 1.3345 +c -n -os 69.1 113.14 SOURCE3 7 2.9643 3.0839 +c -n -p2 76.5 124.56 SOURCE3 8 2.7083 3.6907 +c -n -p3 75.8 122.54 SOURCE3 9 3.4441 4.4802 +c -n -p4 76.8 123.44 SOURCE3 1 0.0000 0.0000 +c -n -p5 78.3 121.27 SOURCE3 4 2.2442 2.6505 +c -n -pc 77.0 122.23 SOURCE3 3 2.7141 2.8787 +c -n -pd 77.0 122.23 SOURCE3 3 same as c -n -pc +c -n -s 59.0 126.55 SOURCE3 3 4.0857 4.3365 +c -n -s4 60.1 120.41 SOURCE3 4 2.6351 3.1760 +c -n -s6 61.7 119.57 SOURCE3 4 2.7801 3.2191 +c -n -sh 61.9 119.54 SOURCE3 4 1.5284 1.7681 +c -n -ss 62.0 120.37 SOURCE3 7 1.1024 1.4450 +c1-n -c1 73.5 102.69 SOURCE0 1 +c1-n -ca 65.9 118.88 SOURCE0 1 +c1-n -cd 67.0 118.88 SOURCE3 1 0.0000 0.0000 +c1-n -cc 67.0 118.88 SOURCE3 1 same as c1-n -cd +c2-n -c2 65.2 116.75 SOURCE3 1 0.0000 0.0000 +c2-n -c3 62.1 123.87 SOURCE3 1 0.0000 0.0000 +c2-n -ca 64.9 116.54 SOURCE0 1 +c2-n -cd 65.9 116.54 SOURCE3 1 0.0000 0.0000 +c2-n -cc 65.9 116.54 SOURCE3 1 same as c2-n -cd +c2-n -hn 47.4 117.86 SOURCE3 5 3.0657 3.7489 +c3-n -c3 64.0 112.62 SOURCE3 3 1.9371 2.0546 +c3-n -ca 62.4 121.15 SOURCE0 1 +c3-n -cc 63.3 121.17 SOURCE3 4 1.1758 1.2476 +c3-n -cd 63.3 121.17 SOURCE3 4 1.1758 1.2476 +c3-n -hn 46.0 116.78 SOURCE3 39 1.6197 2.1985 +ca-n -ca 64.5 116.80 SOURCE3 1 0.0000 0.0000 +ca-n -cd 65.0 118.42 SOURCE3 1 0.0000 0.0000 +ca-n -cc 65.0 118.42 SOURCE3 1 same as ca-n -cd +ca-n -cl 56.9 117.72 SOURCE0 1 +ca-n -f 64.6 114.92 SOURCE0 1 +ca-n -hn 47.6 114.59 SOURCE3 4 0.3352 0.3353 +ca-n -i 56.6 119.30 SOURCE0 1 +ca-n -n2 66.8 118.25 SOURCE3 1 0.0000 0.0000 +ca-n -n4 64.1 122.98 SOURCE0 1 +ca-n -na 66.8 117.57 SOURCE0 1 +ca-n -nc 68.8 113.03 SOURCE0 1 +ca-n -nd 68.8 113.03 SOURCE0 1 same as ca-n -nc +ca-n -nh 66.4 116.45 SOURCE0 1 +ca-n -p2 79.6 112.32 SOURCE0 1 +ca-n -p3 74.2 125.11 SOURCE0 1 +ca-n -s4 60.0 118.40 SOURCE0 1 +ca-n -s6 61.6 117.32 SOURCE0 1 +ca-n -ss 62.2 116.60 SOURCE0 1 +cc-n -cc 68.8 108.92 SOURCE3 11 0.2418 0.3167 +cd-n -cd 68.8 108.92 SOURCE3 11 same as cc-n -cc +cc-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166 +cd-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166 +cc-n -nc 69.9 113.03 SOURCE3 1 0.0000 0.0000 +cd-n -nd 69.9 113.03 SOURCE3 1 same as cc-n -nc +cd-n -cl 57.3 117.72 SOURCE3 1 0.0000 0.0000 +cc-n -cl 57.3 117.72 SOURCE3 1 same as cd-n -cl +cd-n -f 65.6 114.92 SOURCE3 1 0.0000 0.0000 +cc-n -f 65.6 114.92 SOURCE3 1 same as cd-n -f +cd-n -i 56.6 119.30 SOURCE3 1 0.0000 0.0000 +cc-n -i 56.6 119.30 SOURCE3 1 same as cd-n -i +cd-n -n 66.5 121.37 SOURCE3 1 0.0000 0.0000 +cc-n -n 66.5 121.37 SOURCE3 1 same as cd-n -n +cd-n -n2 70.1 110.87 SOURCE3 1 0.0000 0.0000 +cc-n -n2 70.1 110.87 SOURCE3 1 same as cd-n -n2 +cd-n -na 67.9 117.57 SOURCE3 1 0.0000 0.0000 +cc-n -na 67.9 117.57 SOURCE3 1 same as cd-n -na +cd-n -nh 67.1 117.52 SOURCE3 1 0.0000 0.0000 +cc-n -nh 67.1 117.52 SOURCE3 1 same as cd-n -nh +cd-n -no 66.4 115.92 SOURCE3 1 0.0000 0.0000 +cc-n -no 66.4 115.92 SOURCE3 1 same as cd-n -no +cd-n -o 70.1 120.54 SOURCE3 1 0.0000 0.0000 +cc-n -o 70.1 120.54 SOURCE3 1 same as cd-n -o +cd-n -oh 67.3 118.15 SOURCE3 1 0.0000 0.0000 +cc-n -oh 67.3 118.15 SOURCE3 1 same as cd-n -oh +cd-n -os 67.6 115.56 SOURCE3 1 0.0000 0.0000 +cc-n -os 67.6 115.56 SOURCE3 1 same as cd-n -os +cd-n -p2 80.2 112.32 SOURCE3 1 0.0000 0.0000 +cc-n -p2 80.2 112.32 SOURCE3 1 same as cd-n -p2 +cd-n -p3 74.7 125.11 SOURCE3 1 0.0000 0.0000 +cc-n -p3 74.7 125.11 SOURCE3 1 same as cd-n -p3 +cd-n -p5 77.9 121.00 SOURCE3 1 0.0000 0.0000 +cc-n -p5 77.9 121.00 SOURCE3 1 same as cd-n -p5 +cd-n -s 60.8 118.29 SOURCE3 1 0.0000 0.0000 +cc-n -s 60.8 118.29 SOURCE3 1 same as cd-n -s +cd-n -s4 60.3 118.40 SOURCE3 1 0.0000 0.0000 +cc-n -s4 60.3 118.40 SOURCE3 1 same as cd-n -s4 +cd-n -s6 62.0 117.32 SOURCE3 1 0.0000 0.0000 +cc-n -s6 62.0 117.32 SOURCE3 1 same as cd-n -s6 +cd-n -sh 61.6 119.13 SOURCE3 1 0.0000 0.0000 +cc-n -sh 61.6 119.13 SOURCE3 1 same as cd-n -sh +cd-n -ss 62.6 116.60 SOURCE3 2 1.8318 1.8318 +cc-n -ss 62.6 116.60 SOURCE3 2 same as cd-n -ss +cl-n -cl 54.3 111.69 SOURCE3 1 0.0000 0.0000 +cx-n -os 95.6 54.04 SOURCE3 1 0.0000 0.0000 +f -n -f 67.9 102.98 SOURCE3 1 0.0000 0.0000 +hn-n -hn 39.7 117.85 SOURCE3 15 1.8879 2.3694 +hn-n -i 36.1 117.24 SOURCE3 2 0.4435 0.4435 +hn-n -n 50.1 113.12 SOURCE3 7 2.2740 3.2954 +hn-n -n2 49.6 118.33 SOURCE3 5 2.0148 2.2377 +hn-n -n3 49.3 114.33 SOURCE3 3 2.6378 2.7978 +hn-n -n4 48.9 112.68 SOURCE3 3 1.8617 1.9746 +hn-n -na 50.4 113.55 SOURCE3 8 1.7554 1.9324 +hn-n -nh 49.6 112.41 SOURCE3 1 0.0000 0.0000 +hn-n -no 48.7 110.11 SOURCE3 1 0.0000 0.0000 +hn-n -o 53.8 116.32 SOURCE3 2 0.0175 0.0175 +hn-n -oh 50.7 109.21 SOURCE3 3 0.2949 0.3165 +hn-n -os 50.1 108.90 SOURCE3 3 0.5220 0.5537 +hn-n -p2 52.5 118.05 SOURCE3 7 2.5423 3.0564 +hn-n -p3 50.9 119.63 SOURCE3 2 0.0000 0.0000 +hn-n -p4 53.0 115.71 SOURCE3 1 0.0000 0.0000 +hn-n -p5 53.6 116.26 SOURCE3 3 0.6453 0.6845 +hn-n -s 41.1 114.92 SOURCE3 2 0.0260 0.0260 +hn-n -s4 41.2 112.46 SOURCE3 1 0.0000 0.0000 +hn-n -s6 42.5 112.68 SOURCE3 1 0.0000 0.0000 +hn-n -sh 42.2 114.91 SOURCE3 1 0.0000 0.0000 +hn-n -ss 42.4 115.60 SOURCE3 3 0.6047 0.6414 +i -n -i 60.7 118.20 SOURCE3 1 0.0000 0.0000 +n -n -n 69.9 114.62 SOURCE3 1 0.0000 0.0000 +n2-n -n2 70.2 116.89 SOURCE3 1 0.0000 0.0000 +n3-n -n3 68.0 117.94 SOURCE3 1 0.0000 0.0000 +n4-n -n4 68.4 112.69 SOURCE3 1 0.0000 0.0000 +na-n -na 69.6 117.38 SOURCE3 1 0.0000 0.0000 +nc-n -nc 71.3 116.41 SOURCE3 1 0.0000 0.0000 +nd-n -nd 71.3 116.41 SOURCE3 1 same as nc-n -nc +nc-n -p2 80.7 117.21 SOURCE0 1 +nd-n -p2 80.7 117.21 SOURCE0 1 same as nc-n -p2 +nc-n -pc 80.5 117.21 SOURCE3 1 0.0000 0.0000 +nd-n -pd 80.5 117.21 SOURCE3 1 same as nc-n -pc +nh-n -nh 68.6 115.18 SOURCE3 1 0.0000 0.0000 +no-n -no 68.5 108.66 SOURCE3 1 0.0000 0.0000 +o -n -o 73.4 128.61 SOURCE3 3 1.0018 1.0626 +oh-n -oh 72.0 107.26 SOURCE3 1 0.0000 0.0000 +os-n -os 71.3 106.53 SOURCE3 1 0.0000 0.0000 +p2-n -p2 98.0 119.62 SOURCE0 1 +p3-n -p3 100.7 108.73 SOURCE3 3 0.2443 0.2591 +p4-n -p4 102.8 108.55 SOURCE0 1 +p5-n -p5 108.5 99.99 SOURCE0 1 +pc-n -pc 97.6 119.62 SOURCE3 1 0.0000 0.0000 +pd-n -pd 97.6 119.62 SOURCE3 1 same as pc-n -pc +s -n -s 58.5 126.00 SOURCE0 1 +s4-n -s4 61.0 113.75 SOURCE3 1 0.0000 0.0000 +s6-n -s6 61.2 119.68 SOURCE3 1 0.0000 0.0000 +sh-n -sh 61.5 119.03 SOURCE3 1 0.0000 0.0000 +ss-n -ss 62.1 118.49 SOURCE3 1 0.0000 0.0000 +c2-n1-o 73.1 116.94 SOURCE3 2 0.0060 0.0060 +c2-n1-s 64.7 118.00 SOURCE3 2 0.0121 0.0121 +cf-n1-o 71.1 122.40 SOURCE3 1 0.0000 0.0000 +ce-n1-o 71.1 122.40 SOURCE3 1 same as cf-n1-o +cf-n1-s 64.8 117.34 SOURCE3 1 0.0000 0.0000 +ce-n1-s 64.8 117.34 SOURCE3 1 same as cf-n1-s +o -n1-p2 84.7 116.05 SOURCE3 1 0.0000 0.0000 +p2-n1-s 80.3 119.93 SOURCE3 1 0.0000 0.0000 +n1-n1-s 54.6 180.00 SOURCE3 1 0.0000 0.0000 +br-n2-br 63.9 106.60 SOURCE0 1 +br-n2-c2 59.1 112.40 SOURCE3 1 0.0000 0.0000 +br-n2-n2 61.1 110.42 SOURCE3 1 0.0000 0.0000 +br-n2-o 60.1 114.47 SOURCE3 1 0.0000 0.0000 +br-n2-p2 80.1 111.03 SOURCE3 1 0.0000 0.0000 +br-n2-s 62.4 115.78 SOURCE3 1 0.0000 0.0000 +c -n2-c 62.7 123.80 SOURCE0 1 +c -n2-c2 66.2 120.97 SOURCE0 1 +c -n2-ca 62.4 120.50 SOURCE0 1 +c1-n2-c1 74.4 121.10 SOURCE0 1 +c1-n2-c3 58.7 151.88 SOURCE3 4 13.3413 15.8282 +c1-n2-cl 55.4 118.80 SOURCE2 1 0.0000 0.0000 +c1-n2-hn 51.5 126.50 SOURCE2 3 6.6667 7.6267 +c1-n2-n2 76.8 113.40 SOURCE0 1 +c1-n2-o 79.2 113.59 SOURCE0 1 +c1-n2-p2 84.8 119.57 SOURCE0 1 +c1-n2-s 69.8 117.67 SOURCE0 1 +c2-n2-c2 70.8 118.18 SOURCE0 1 +c2-n2-c3 66.1 115.30 SOURCE3 8 2.6931 4.2940 +c2-n2-ca 65.0 119.94 SOURCE0 1 +c2-n2-cl 56.7 112.64 SOURCE3 1 0.0000 0.0000 +c2-n2-f 68.3 108.14 SOURCE3 1 0.0000 0.0000 +c2-n2-hn 52.6 110.33 SOURCE3 9 0.5299 0.6498 +c2-n2-i 51.9 114.74 SOURCE3 2 0.0139 0.0139 +c2-n2-n 70.4 117.24 SOURCE3 5 3.9916 5.0254 +c2-n2-n2 77.9 103.59 SOURCE3 2 0.0000 0.0000 +c2-n2-n3 71.3 118.14 SOURCE0 1 +c2-n2-n4 62.4 112.22 SOURCE3 3 0.0383 0.0406 +c2-n2-na 69.3 117.58 SOURCE3 8 1.3943 1.6671 +c2-n2-nh 70.7 117.61 SOURCE3 6 2.3364 3.2642 +c2-n2-no 64.2 111.54 SOURCE3 1 0.0000 0.0000 +c2-n2-o 75.5 116.94 SOURCE0 1 +c2-n2-oh 72.4 109.82 SOURCE3 4 0.5608 0.7131 +c2-n2-os 72.0 110.01 SOURCE3 5 3.1049 4.2241 +c2-n2-p2 85.0 116.00 SOURCE0 1 +c2-n2-p3 77.5 119.30 SOURCE3 3 2.6860 2.8489 +c2-n2-p4 79.3 118.77 SOURCE0 1 +c2-n2-s 68.7 118.00 SOURCE0 1 +c2-n2-s4 68.1 112.29 SOURCE0 1 +c2-n2-s6 69.4 116.24 SOURCE0 1 +c2-n2-sh 63.1 115.48 SOURCE3 1 0.0000 0.0000 +c2-n2-ss 65.0 118.04 SOURCE3 4 1.9749 2.2804 +c3-n2-c3 63.8 110.70 SOURCE0 1 +c3-n2-ca 60.6 123.20 SOURCE0 1 +c3-n2-hn 45.2 118.40 SOURCE0 1 +c3-n2-n1 68.9 115.38 SOURCE3 1 0.0000 0.0000 +c3-n2-n2 69.3 111.18 SOURCE3 7 0.3839 0.4349 +c3-n2-nh 68.1 109.99 SOURCE3 1 0.0000 0.0000 +c3-n2-o 70.3 112.40 SOURCE2 1 0.0000 0.0000 +c3-n2-p2 82.1 114.21 SOURCE3 2 2.2772 2.2772 +c3-n2-s 65.7 116.72 SOURCE3 1 0.0000 0.0000 +c3-n2-s6 66.7 113.84 SOURCE3 1 0.0000 0.0000 +ca-n2-ca 63.6 112.20 SOURCE0 1 +ca-n2-hn 45.1 120.00 SOURCE0 1 +ca-n2-n2 68.8 113.53 SOURCE0 1 +ca-n2-o 69.4 116.00 SOURCE2 1 0.0000 0.0000 +ca-n2-p2 80.9 118.11 SOURCE0 1 +ca-n2-s 64.9 120.11 SOURCE0 1 +cc-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968 +cd-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968 +cd-n2-cl 55.9 115.79 SOURCE3 1 0.0000 0.0000 +cc-n2-cl 55.9 115.79 SOURCE3 1 same as cd-n2-cl +ce-n2-hn 53.9 106.50 SOURCE3 1 0.0000 0.0000 +cf-n2-hn 53.9 106.50 SOURCE3 1 same as ce-n2-hn +ce-n2-nh 70.5 119.08 SOURCE3 2 0.0000 0.0000 +cf-n2-nh 70.5 119.08 SOURCE3 2 same as ce-n2-nh +ce-n2-o 77.4 112.16 SOURCE0 1 +cf-n2-o 77.4 112.16 SOURCE0 1 same as ce-n2-o +ce-n2-oh 72.6 109.87 SOURCE3 1 0.0000 0.0000 +cf-n2-oh 72.6 109.87 SOURCE3 1 same as ce-n2-oh +ce-n2-s 69.3 116.28 SOURCE0 1 +cf-n2-s 69.3 116.28 SOURCE0 1 same as ce-n2-s +cl-n2-n1 59.3 108.70 SOURCE2 1 0.0000 0.0000 +cl-n2-n2 58.7 110.47 SOURCE3 1 0.0000 0.0000 +cl-n2-o 58.2 114.03 SOURCE0 1 +cl-n2-p2 74.0 112.98 SOURCE3 1 0.0000 0.0000 +cl-n2-s 58.5 115.77 SOURCE3 1 0.0000 0.0000 +cx-n2-n2 90.5 64.92 SOURCE3 2 0.0000 0.0000 +f -n2-n2 68.3 114.60 SOURCE2 1 0.0000 0.0000 +f -n2-o 71.2 110.10 SOURCE2 1 0.0000 0.0000 +f -n2-p2 84.3 107.10 SOURCE3 1 0.0000 0.0000 +f -n2-s 67.1 110.73 SOURCE3 1 0.0000 0.0000 +hn-n2-hn 38.6 120.00 SOURCE0 1 +hn-n2-n1 55.3 114.10 SOURCE2 1 0.0000 0.0000 +hn-n2-n2 55.8 105.01 SOURCE3 19 1.1377 1.5183 +hn-n2-ne 54.7 108.56 SOURCE3 29 4.7084 5.5708 +hn-n2-nf 54.7 108.56 SOURCE3 29 same as hn-n2-ne +hn-n2-o 57.6 107.37 SOURCE3 1 0.0000 0.0000 +hn-n2-p2 58.6 112.09 SOURCE3 18 3.1633 4.0663 +hn-n2-p4 54.5 111.33 SOURCE3 1 0.0000 0.0000 +hn-n2-p5 56.3 122.34 SOURCE3 1 0.0000 0.0000 +hn-n2-pe 61.3 111.41 SOURCE3 20 3.8728 4.9895 +hn-n2-pf 61.3 111.41 SOURCE3 20 same as hn-n2-pe +hn-n2-s 49.1 108.17 SOURCE3 1 0.0000 0.0000 +hn-n2-s2 48.3 115.80 SOURCE2 1 0.0000 0.0000 +hn-n2-s4 46.3 111.21 SOURCE3 1 0.0000 0.0000 +hn-n2-s6 48.4 112.59 SOURCE3 2 0.0000 0.0000 +i -n2-n2 53.7 111.79 SOURCE3 1 0.0000 0.0000 +i -n2-o 52.3 116.82 SOURCE3 1 0.0000 0.0000 +i -n2-p2 72.3 113.26 SOURCE3 1 0.0000 0.0000 +i -n2-s 56.3 116.85 SOURCE3 1 0.0000 0.0000 +n -n2-n2 74.7 110.42 SOURCE3 1 0.0000 0.0000 +n -n2-o 76.2 111.38 SOURCE3 1 0.0000 0.0000 +n -n2-p2 85.2 117.30 SOURCE3 1 0.0000 0.0000 +n -n2-s 69.6 115.74 SOURCE3 1 0.0000 0.0000 +n2-n2-n1 79.0 180.00 dac: for azides +n2-n2-n2 78.2 109.49 SOURCE3 2 0.0000 0.0000 +n2-n2-n3 76.6 108.88 SOURCE0 1 +n2-n2-n4 65.8 106.45 SOURCE3 1 0.0000 0.0000 +n2-n2-na 73.1 112.23 SOURCE0 1 +n2-n2-nh 74.8 111.70 SOURCE3 5 0.2774 0.3475 +n2-n2-no 67.7 105.97 SOURCE3 1 0.0000 0.0000 +n2-n2-o 80.2 110.43 SOURCE0 1 +n2-n2-oh 74.0 111.51 SOURCE3 1 0.0000 0.0000 +n2-n2-os 74.7 108.38 SOURCE3 1 0.0000 0.0000 +n2-n2-p2 90.1 109.15 SOURCE0 1 +n2-n2-p3 81.7 113.05 SOURCE3 1 0.0000 0.0000 +n2-n2-p4 81.4 118.77 SOURCE0 1 +n2-n2-p5 89.8 110.46 SOURCE0 1 +n2-n2-s 71.2 115.91 SOURCE0 1 +n2-n2-s4 71.6 107.30 SOURCE0 1 +n2-n2-s6 73.0 111.25 SOURCE0 1 +n2-n2-sh 66.0 111.10 SOURCE3 1 0.0000 0.0000 +n2-n2-ss 68.5 112.14 SOURCE3 1 0.0000 0.0000 +n3-n2-n3 73.0 115.07 SOURCE0 1 +n3-n2-o 76.9 114.00 SOURCE2 1 0.0000 0.0000 +n3-n2-p2 86.7 115.34 SOURCE0 1 +n3-n2-s 70.0 117.13 SOURCE0 1 +n4-n2-n4 60.0 106.70 SOURCE0 1 +n4-n2-o 64.9 112.20 SOURCE3 1 0.0000 0.0000 +n4-n2-p2 79.5 113.07 SOURCE3 1 0.0000 0.0000 +n4-n2-s 62.4 118.50 SOURCE3 1 0.0000 0.0000 +na-n2-na 71.7 107.00 SOURCE0 1 +na-n2-o 74.5 113.09 SOURCE3 1 0.0000 0.0000 +na-n2-p2 83.9 119.16 SOURCE3 1 0.0000 0.0000 +na-n2-s 68.3 118.26 SOURCE3 1 0.0000 0.0000 +ne-n2-nh 74.7 111.38 SOURCE3 1 0.0000 0.0000 +nf-n2-nh 74.7 111.38 SOURCE3 1 same as ne-n2-nh +ne-n2-o 80.0 110.31 SOURCE0 1 +nf-n2-o 80.0 110.31 SOURCE0 1 same as ne-n2-o +ne-n2-s 71.0 116.22 SOURCE0 1 +nf-n2-s 71.0 116.22 SOURCE0 1 same as ne-n2-s +nh-n2-nh 69.7 121.20 SOURCE0 1 +nh-n2-o 76.2 112.96 SOURCE3 3 0.2935 0.3515 +nh-n2-p2 84.9 118.83 SOURCE3 2 0.1024 0.1024 +nh-n2-s 69.6 116.90 SOURCE3 2 0.2276 0.2276 +no-n2-no 62.8 103.70 SOURCE0 1 +no-n2-o 70.4 100.76 SOURCE3 1 0.0000 0.0000 +no-n2-p2 81.3 111.95 SOURCE3 1 0.0000 0.0000 +o -n2-o 81.0 115.37 SOURCE0 1 +o -n2-oh 75.6 112.15 SOURCE2 2 1.4500 1.4500 +o -n2-os 75.7 110.35 SOURCE3 2 0.0042 0.0042 +o -n2-p2 88.7 116.08 SOURCE0 1 +o -n2-p3 82.4 113.43 SOURCE3 1 0.0000 0.0000 +o -n2-p4 85.2 110.61 SOURCE0 1 +o -n2-p5 91.7 109.11 SOURCE0 1 +o -n2-pe 85.2 134.56 SOURCE0 1 +o -n2-pf 85.2 134.56 SOURCE0 1 same as o -n2-pe +o -n2-s 72.1 117.18 SOURCE0 1 +o -n2-s4 72.1 108.91 SOURCE0 1 +o -n2-s6 74.3 111.34 SOURCE0 1 +o -n2-sh 65.6 114.98 SOURCE3 1 0.0000 0.0000 +o -n2-ss 68.4 115.34 SOURCE3 1 0.0000 0.0000 +oh-n2-oh 74.8 101.70 SOURCE0 1 +oh-n2-p2 86.1 115.11 SOURCE3 1 0.0000 0.0000 +oh-n2-s 69.5 116.08 SOURCE3 1 0.0000 0.0000 +os-n2-os 71.3 110.29 SOURCE0 1 +os-n2-p2 87.7 110.20 SOURCE3 1 0.0000 0.0000 +os-n2-s 70.5 112.23 SOURCE3 1 0.0000 0.0000 +p2-n2-p2 107.1 116.80 SOURCE0 1 +p2-n2-p3 98.4 124.48 SOURCE3 1 0.0000 0.0000 +p2-n2-p4 98.3 128.37 SOURCE0 1 +p2-n2-p5 104.4 123.47 SOURCE0 1 +p2-n2-s 85.9 117.84 SOURCE0 1 +p2-n2-s4 86.3 112.10 SOURCE0 1 +p2-n2-s6 86.9 115.70 SOURCE0 1 +p2-n2-sh 80.4 118.45 SOURCE3 1 0.0000 0.0000 +p2-n2-ss 82.0 120.43 SOURCE3 1 0.0000 0.0000 +p3-n2-p3 96.0 120.40 SOURCE0 1 +p3-n2-s 80.1 120.86 SOURCE3 1 0.0000 0.0000 +p4-n2-s 77.8 131.84 SOURCE0 1 +p5-n2-p5 105.8 120.60 SOURCE0 1 +p5-n2-s 85.3 119.89 SOURCE0 1 +pe-n2-s 88.6 115.73 SOURCE0 1 +pf-n2-s 88.6 115.73 SOURCE0 1 same as pe-n2-s +s -n2-s 68.5 120.88 SOURCE0 1 +s -n2-s4 69.2 113.00 SOURCE0 1 +s -n2-s6 69.0 119.61 SOURCE0 1 +s -n2-sh 63.6 122.05 SOURCE3 1 0.0000 0.0000 +s -n2-ss 66.6 118.19 SOURCE3 1 0.0000 0.0000 +s4-n2-s4 66.0 119.18 SOURCE0 1 +s4-n2-s6 67.5 119.18 SOURCE0 1 +s6-n2-s6 69.3 119.18 SOURCE0 1 +sh-n2-sh 60.0 123.93 SOURCE0 1 +sh-n2-ss 61.3 123.93 SOURCE0 1 +ss-n2-ss 62.9 123.93 SOURCE0 1 +br-n3-br 66.5 107.15 SOURCE3 1 0.0000 0.0000 +br-n3-c3 62.7 106.93 SOURCE3 2 0.0000 0.0000 +c -n3-c 63.1 127.17 SOURCE0 1 +c1-n3-c1 64.1 123.34 SOURCE0 1 +c1-n3-f 68.2 104.70 SOURCE2 1 0.0000 0.0000 +c1-n3-hn 47.7 118.31 SOURCE0 1 +c1-n3-o 70.0 116.63 SOURCE0 1 +c2-n3-c2 66.2 124.68 SOURCE0 1 +c2-n3-hn 49.1 119.38 SOURCE0 1 +c3-n3-c3 64.0 110.90 SOURCE3 40 1.6285 2.3048 +c3-n3-ca 16.9 116.39 SOURCE0 1 +c3-n3-cl 58.1 107.23 SOURCE3 3 0.3463 0.3673 +c3-n3-cy 61.2 120.16 SOURCE3 2 0.0000 0.0000 +c3-n3-f 66.8 103.13 SOURCE3 2 0.0000 0.0000 +c3-n3-hn 47.1 109.92 SOURCE3 120 1.5757 2.2590 +c3-n3-i 57.0 108.48 SOURCE3 2 0.0000 0.0000 +c3-n3-n 67.2 109.97 SOURCE3 2 0.0000 0.0000 +c3-n3-n2 66.2 118.75 SOURCE2 2 2.6500 2.6500 +c3-n3-n3 66.8 108.15 SOURCE3 15 1.0563 1.3999 +c3-n3-n4 67.2 109.65 SOURCE3 3 0.1080 0.1146 +c3-n3-nh 67.4 108.44 SOURCE3 1 0.0000 0.0000 +c3-n3-no 66.0 111.27 SOURCE3 1 0.0000 0.0000 +c3-n3-o 68.7 113.31 SOURCE3 5 8.7272 8.9081 +c3-n3-oh 68.9 106.62 SOURCE3 4 0.1844 0.2167 +c3-n3-os 68.2 105.73 SOURCE3 4 0.3563 0.3760 +c3-n3-p3 75.8 121.93 SOURCE3 3 5.2806 5.6009 +c3-n3-p5 78.7 119.35 SOURCE3 4 0.9279 0.9604 +c3-n3-s 61.5 110.02 SOURCE3 1 0.0000 0.0000 +c3-n3-s4 61.4 112.91 SOURCE3 3 0.8469 0.8983 +c3-n3-s6 63.9 115.81 SOURCE3 3 0.5687 0.6032 +c3-n3-sh 62.1 112.70 SOURCE3 1 0.0000 0.0000 +c3-n3-ss 61.6 116.01 SOURCE3 3 1.1261 1.1944 +cl-n3-cl 53.8 108.28 SOURCE3 1 0.0000 0.0000 +cl-n3-hn 39.9 104.39 SOURCE3 2 0.0000 0.0000 +cl-n3-n3 59.6 107.65 SOURCE3 1 0.0000 0.0000 +cy-n3-cy 70.5 89.57 SOURCE3 2 0.2809 0.2809 +cy-n3-hn 45.7 114.80 SOURCE3 2 0.0000 0.0000 +f -n3-f 67.7 102.22 SOURCE2 4 0.6250 0.7562 +f -n3-hn 50.8 99.80 SOURCE2 1 0.0000 0.0000 +hn-n3-hn 41.3 107.13 SOURCE3 44 1.2683 1.9687 +hn-n3-i 35.4 109.98 SOURCE3 2 0.0000 0.0000 +hn-n3-n 51.0 106.57 SOURCE3 6 1.0152 1.0767 +hn-n3-n2 51.4 115.94 SOURCE0 1 +hn-n3-n3 50.2 103.98 SOURCE3 18 1.2193 1.8593 +hn-n3-n4 50.9 106.40 SOURCE3 5 0.5735 0.5863 +hn-n3-na 50.3 107.89 SOURCE0 1 +hn-n3-nh 50.4 107.39 SOURCE3 11 1.2116 1.6294 +hn-n3-no 50.3 104.78 SOURCE3 3 1.0489 1.1126 +hn-n3-o 53.1 113.32 SOURCE3 3 4.1430 4.3945 +hn-n3-oh 53.1 101.11 SOURCE3 4 0.9921 0.9921 +hn-n3-os 51.7 100.92 SOURCE3 6 0.6490 0.7295 +hn-n3-p2 54.2 120.26 SOURCE0 1 +hn-n3-p3 52.9 116.89 SOURCE3 9 3.4043 3.8816 +hn-n3-p4 55.0 113.05 SOURCE3 2 0.0000 0.0000 +hn-n3-p5 56.0 113.68 SOURCE3 6 1.9887 2.1781 +hn-n3-s 41.5 109.47 SOURCE0 1 +hn-n3-s4 42.5 108.93 SOURCE3 7 1.5575 1.7819 +hn-n3-s6 45.4 112.52 SOURCE3 9 3.3273 3.7049 +hn-n3-sh 43.1 108.67 SOURCE3 3 2.3593 2.5025 +hn-n3-ss 43.4 109.85 SOURCE3 5 1.8572 2.3215 +i -n3-i 60.0 111.27 SOURCE3 1 0.0000 0.0000 +n -n3-n 70.3 110.55 SOURCE3 1 0.0000 0.0000 +n2-n3-n2 71.8 118.73 SOURCE0 1 +n2-n3-o 74.1 114.91 SOURCE0 1 +n3-n3-n3 69.6 105.71 SOURCE3 3 0.3357 0.3561 +n4-n3-n4 69.0 113.48 SOURCE3 1 0.0000 0.0000 +n4-n3-nh 70.9 107.14 SOURCE0 1 +na-n3-na 69.2 112.00 SOURCE0 1 +nh-n3-nh 70.8 107.15 SOURCE3 1 0.0000 0.0000 +no-n3-no 67.0 115.26 SOURCE3 1 0.0000 0.0000 +o -n3-o 71.9 126.14 SOURCE0 1 +o -n3-p2 84.3 117.02 SOURCE0 1 +o -n3-p4 83.4 116.65 SOURCE0 1 +o -n3-s 62.0 119.81 SOURCE0 1 +o -n3-s4 64.6 114.09 SOURCE0 1 +o -n3-s6 68.8 113.80 SOURCE0 1 +oh-n3-oh 72.8 107.18 SOURCE3 1 0.0000 0.0000 +os-n3-os 70.8 106.52 SOURCE3 1 0.0000 0.0000 +p2-n3-p2 97.5 130.13 SOURCE0 1 +p3-n3-p3 98.6 118.74 SOURCE3 3 3.1825 3.3755 +p4-n3-p4 101.5 116.35 SOURCE0 1 +p5-n3-p5 102.2 119.42 SOURCE3 1 0.0000 0.0000 +s -n3-s 56.5 131.36 SOURCE3 1 0.0000 0.0000 +s4-n3-s4 60.1 120.02 SOURCE3 1 0.0000 0.0000 +s4-n3-s6 62.0 120.95 SOURCE0 1 +s6-n3-s6 63.3 126.13 SOURCE3 1 0.0000 0.0000 +sh-n3-sh 61.2 118.63 SOURCE3 1 0.0000 0.0000 +sh-n3-ss 61.3 119.67 SOURCE0 1 +ss-n3-ss 61.6 119.57 SOURCE3 1 0.0000 0.0000 +br-n4-br 65.1 114.82 SOURCE3 1 0.0000 0.0000 +br-n4-hn 41.4 108.44 SOURCE3 7 0.5572 0.5630 +c -n4-c 61.5 108.61 SOURCE3 1 0.0000 0.0000 +c -n4-hn 44.7 110.86 SOURCE3 10 0.9869 1.0073 +c1-n4-c1 65.5 113.87 SOURCE3 1 0.0000 0.0000 +c1-n4-hn 48.6 110.19 SOURCE3 7 1.0735 1.0847 +c2-n4-c2 63.0 112.58 SOURCE3 1 0.0000 0.0000 +c2-n4-h4 11.3 112.46 SOURCE0 1 +c2-n4-hn 46.4 111.36 SOURCE3 13 1.1254 1.2672 +c3-n4-c3 62.8 110.64 SOURCE3 13 1.0808 1.3060 +c3-n4-ca 63.0 112.41 SOURCE3 2 0.0000 0.0000 +c3-n4-cl 57.9 108.04 SOURCE3 3 0.0000 0.0000 +c3-n4-hn 46.2 110.11 SOURCE3 100 1.0473 1.3136 +c3-n4-n3 66.7 108.72 SOURCE3 2 0.0000 0.0000 +c3-n4-n4 63.7 114.07 SOURCE3 4 0.0000 0.0000 +c3-n4-nh 64.8 111.73 SOURCE3 1 0.0000 0.0000 +c3-n4-no 65.2 109.08 SOURCE3 1 0.0000 0.0000 +c3-n4-o 67.3 111.66 SOURCE3 1 0.0000 0.0000 +c3-n4-oh 65.9 113.73 SOURCE3 1 0.0000 0.0000 +c3-n4-os 67.4 107.42 SOURCE3 3 3.3865 3.5920 +c3-n4-p2 71.9 112.52 SOURCE3 1 0.0000 0.0000 +c3-n4-p3 74.4 110.73 SOURCE3 3 1.9878 2.1084 +c3-n4-p5 75.1 113.22 SOURCE3 3 0.3791 0.4021 +c3-n4-s 59.2 113.55 SOURCE3 1 0.0000 0.0000 +c3-n4-s4 57.2 108.23 SOURCE3 3 0.3955 0.4195 +c3-n4-s6 57.7 111.56 SOURCE3 3 1.7773 1.8851 +c3-n4-sh 59.1 115.81 SOURCE3 1 0.0000 0.0000 +c3-n4-ss 59.7 113.68 SOURCE3 3 1.0752 1.1405 +ca-n4-ca 63.2 114.48 SOURCE3 1 0.0000 0.0000 +ca-n4-hn 47.5 108.52 SOURCE3 5 0.9354 1.1693 +cl-n4-cl 52.7 114.91 SOURCE3 1 0.0000 0.0000 +cl-n4-hn 39.5 108.87 SOURCE3 7 0.7640 0.7719 +f -n4-f 70.5 109.05 SOURCE3 1 0.0000 0.0000 +f -n4-hn 51.7 108.39 SOURCE3 4 0.0000 0.0000 +hn-n4-hn 40.5 108.11 SOURCE3 208 1.1062 1.4126 +hn-n4-i 36.4 108.72 SOURCE3 7 1.2587 1.2717 +hn-n4-n 49.6 109.08 SOURCE3 13 1.3969 1.6047 +hn-n4-n2 42.3 109.68 SOURCE3 19 0.4842 0.6266 +hn-n4-n3 49.9 110.40 SOURCE3 11 0.6778 0.7307 +hn-n4-n4 48.1 108.66 SOURCE3 18 1.2886 1.2967 +hn-n4-na 49.4 109.38 SOURCE3 25 0.9072 1.0758 +hn-n4-nh 48.4 109.92 SOURCE3 12 0.5359 0.7304 +hn-n4-no 49.2 104.38 SOURCE3 2 0.0000 0.0000 +hn-n4-o 52.1 109.26 SOURCE3 6 1.9991 2.1203 +hn-n4-oh 51.1 108.09 SOURCE3 6 1.5771 1.6728 +hn-n4-os 50.2 109.39 SOURCE3 10 1.1420 1.4403 +hn-n4-p2 47.7 110.50 SOURCE3 25 1.0144 1.0664 +hn-n4-p3 49.7 109.89 SOURCE3 10 2.2397 2.3870 +hn-n4-p4 47.7 111.33 SOURCE3 3 0.0000 0.0000 +hn-n4-p5 51.3 110.00 SOURCE3 10 0.8162 1.0282 +hn-n4-py 47.4 117.89 SOURCE3 8 0.0000 0.0000 +hn-n4-s 41.1 106.89 SOURCE3 6 1.0159 1.0775 +hn-n4-s4 37.1 110.10 SOURCE3 6 0.7986 0.8471 +hn-n4-s6 38.6 108.94 SOURCE3 10 0.5598 0.5715 +hn-n4-sh 41.3 108.56 SOURCE3 6 0.8047 0.8535 +hn-n4-ss 41.1 109.17 SOURCE3 10 0.6521 0.8455 +i -n4-i 59.0 118.49 SOURCE3 1 0.0000 0.0000 +n -n4-n 66.7 118.62 SOURCE3 1 0.0000 0.0000 +n2-n4-n2 59.4 108.64 SOURCE3 1 0.0000 0.0000 +n3-n4-n3 69.8 111.07 SOURCE3 1 0.0000 0.0000 +n4-n4-n4 65.2 115.49 SOURCE3 1 0.0000 0.0000 +na-n4-na 66.3 119.60 SOURCE3 1 0.0000 0.0000 +nh-n4-nh 67.8 109.38 SOURCE3 1 0.0000 0.0000 +o -n4-o 70.3 120.97 SOURCE3 1 0.0000 0.0000 +oh-n4-oh 72.2 108.19 SOURCE3 1 0.0000 0.0000 +os-n4-os 72.5 104.40 SOURCE3 1 0.0000 0.0000 +p2-n4-p2 89.6 113.91 SOURCE3 2 0.0000 0.0000 +p3-n4-p3 89.7 121.38 SOURCE3 1 0.0000 0.0000 +p5-n4-p5 98.1 107.02 SOURCE3 1 0.0000 0.0000 +py-n4-py 116.9 69.79 SOURCE3 2 0.0000 0.0000 +s -n4-s 56.7 124.55 SOURCE3 1 0.0000 0.0000 +s4-n4-s4 54.8 115.43 SOURCE0 1 +s6-n4-s6 57.9 109.51 SOURCE3 1 0.0000 0.0000 +sh-n4-sh 60.4 112.59 SOURCE3 1 0.0000 0.0000 +ss-n4-ss 61.3 109.20 SOURCE3 1 0.0000 0.0000 +br-na-br 60.6 123.00 SOURCE0 1 +br-na-c2 63.6 100.48 SOURCE3 2 1.0536 1.0536 +br-na-ca 57.1 124.81 SOURCE0 1 +br-na-cc 57.2 124.62 SOURCE3 3 0.5042 0.5348 +br-na-cd 57.2 124.62 SOURCE3 3 same as br-na-cc +br-na-nc 59.9 119.42 SOURCE3 4 1.3872 1.6703 +br-na-nd 59.9 119.42 SOURCE3 4 same as br-na-nc +br-na-os 63.9 104.99 SOURCE3 1 0.0000 0.0000 +br-na-p2 75.9 121.01 SOURCE0 1 +br-na-pc 76.4 120.26 SOURCE3 3 2.0229 2.1456 +br-na-pd 76.4 120.26 SOURCE3 3 same as br-na-pc +br-na-ss 62.5 112.28 SOURCE3 1 0.0000 0.0000 +c -na-c 64.7 126.40 SOURCE0 1 +c -na-c2 64.3 125.09 SOURCE0 1 +c -na-c3 64.7 117.60 SOURCE0 1 +c -na-ca 65.3 125.20 SOURCE0 1 +c -na-hn 48.8 118.00 SOURCE0 1 +c -na-n 66.3 124.66 SOURCE0 1 +c1-na-c1 67.2 117.20 SOURCE0 1 +c1-na-c2 64.3 125.20 SOURCE0 1 +c1-na-ca 66.5 120.57 SOURCE0 1 +c1-na-cc 65.8 121.35 SOURCE3 6 0.6144 0.6517 +c1-na-cd 65.8 121.35 SOURCE3 6 0.6144 0.6517 +c1-na-nc 68.3 120.24 SOURCE3 4 1.3854 1.6849 +c1-na-nd 68.3 120.24 SOURCE3 4 same as c1-na-nc +c1-na-os 70.2 106.96 SOURCE3 2 0.0000 0.0000 +c1-na-p2 76.5 122.25 SOURCE0 1 +c1-na-pc 77.3 121.48 SOURCE3 3 2.0441 2.1681 +c1-na-pd 77.3 121.48 SOURCE3 3 same as c1-na-pc +c1-na-ss 61.9 118.30 SOURCE3 1 0.0000 0.0000 +c2-na-c2 67.8 110.37 SOURCE3 6 0.4285 0.5121 +c2-na-c3 64.2 117.20 SOURCE3 2 0.0000 0.0000 +c2-na-ca 66.2 119.26 SOURCE3 2 5.6375 5.6375 +c2-na-cc 64.0 125.75 SOURCE3 10 1.1039 1.5856 +c2-na-cd 64.0 125.75 SOURCE3 10 1.1039 1.5856 +c2-na-cl 58.8 101.01 SOURCE3 2 1.5799 1.5799 +c2-na-f 68.6 103.11 SOURCE3 1 0.0000 0.0000 +c2-na-hn 47.6 119.28 SOURCE3 14 6.5120 6.6027 +c2-na-i 59.0 106.74 SOURCE3 1 0.0000 0.0000 +c2-na-n 65.6 124.70 SOURCE0 1 +c2-na-n2 65.0 125.00 SOURCE0 1 +c2-na-n3 64.6 124.80 SOURCE0 1 +c2-na-n4 65.2 121.32 SOURCE0 1 +c2-na-na 65.1 124.60 SOURCE0 1 +c2-na-nc 67.6 119.95 SOURCE3 4 1.8044 1.8457 +c2-na-nd 67.6 119.95 SOURCE3 4 same as c2-na-nc +c2-na-nh 65.0 124.98 SOURCE0 1 +c2-na-no 64.3 124.20 SOURCE0 1 +c2-na-o 68.2 125.90 SOURCE0 1 +c2-na-oh 65.8 123.90 SOURCE0 1 +c2-na-os 68.5 110.33 SOURCE3 4 2.7760 3.2172 +c2-na-p2 76.2 122.14 SOURCE0 1 +c2-na-p3 74.6 126.10 SOURCE0 1 +c2-na-p4 81.6 125.00 SOURCE0 1 +c2-na-p5 76.4 125.10 SOURCE0 1 +c2-na-pc 77.0 121.56 SOURCE3 3 1.5323 1.6252 +c2-na-pd 77.0 121.56 SOURCE3 3 same as c2-na-pc +c2-na-s 58.9 125.80 SOURCE0 1 +c2-na-s4 58.4 124.90 SOURCE0 1 +c2-na-s6 60.2 124.40 SOURCE0 1 +c2-na-sh 60.2 125.10 SOURCE0 1 +c2-na-ss 62.3 115.53 SOURCE3 5 1.1554 1.4036 +c3-na-c3 60.7 125.59 SOURCE3 1 0.0000 0.0000 +c3-na-ca 63.1 124.36 SOURCE3 5 4.0243 4.2557 +c3-na-cc 62.6 125.09 SOURCE3 18 1.1830 1.2138 +c3-na-cd 62.6 125.09 SOURCE3 18 1.1830 1.2138 +c3-na-n2 68.7 106.67 SOURCE3 2 0.0000 0.0000 +c3-na-nc 65.7 120.46 SOURCE3 8 1.7737 2.1625 +c3-na-nd 65.7 120.46 SOURCE3 8 1.7737 2.1625 +c3-na-os 68.9 104.39 SOURCE3 3 1.1329 1.2017 +c3-na-p2 75.0 123.12 SOURCE0 1 +c3-na-pc 75.9 122.11 SOURCE3 3 2.6874 2.8504 +c3-na-pd 75.9 122.11 SOURCE3 3 same as c3-na-pc +c3-na-sh 63.4 110.28 SOURCE0 1 +c3-na-ss 62.9 110.87 SOURCE3 3 0.7788 0.8260 +ca-na-ca 67.1 119.80 SOURCE2 1 0.0000 0.0000 +ca-na-cc 68.5 113.15 SOURCE3 18 9.7983 9.8644 +ca-na-cd 68.5 113.15 SOURCE3 18 9.7983 9.8644 +ca-na-cl 53.2 124.79 SOURCE0 1 +ca-na-f 65.5 116.40 SOURCE0 1 +ca-na-hn 48.2 122.77 SOURCE3 13 5.8799 7.1074 +ca-na-i 55.2 121.62 SOURCE0 1 +ca-na-n 67.3 122.00 SOURCE0 1 +ca-na-n2 66.9 121.23 SOURCE0 1 +ca-na-n4 66.4 120.19 SOURCE0 1 +ca-na-na 66.3 123.76 SOURCE0 1 +ca-na-nc 69.3 117.85 SOURCE3 6 3.3298 3.6536 +ca-na-nd 69.3 117.85 SOURCE3 6 same as ca-na-nc +ca-na-nh 67.7 118.59 SOURCE0 1 +ca-na-o 70.9 120.68 SOURCE3 4 0.1702 0.1702 +ca-na-oh 66.7 124.08 SOURCE0 1 +ca-na-os 69.7 109.46 SOURCE3 1 0.0000 0.0000 +ca-na-p2 75.5 125.85 SOURCE0 1 +ca-na-p3 75.5 124.38 SOURCE0 1 +ca-na-p4 82.4 124.97 SOURCE0 1 +ca-na-p5 77.5 123.30 SOURCE0 1 +ca-na-pc 77.3 122.13 SOURCE3 3 2.1112 2.2393 +ca-na-pd 77.3 122.13 SOURCE3 3 same as ca-na-pc +ca-na-py 72.6 140.88 SOURCE3 2 0.0000 0.0000 +ca-na-s 59.3 125.64 SOURCE0 1 +ca-na-s4 60.6 117.23 SOURCE0 1 +ca-na-s6 61.6 120.69 SOURCE0 1 +ca-na-sh 60.5 125.44 SOURCE0 1 +ca-na-ss 62.4 116.60 SOURCE0 1 +cc-na-cc 68.9 109.90 SOURCE3 109 1.2152 1.5547 +cd-na-cd 68.9 109.90 SOURCE3 109 1.2152 1.5547 +cc-na-cd 63.9 128.01 SOURCE3 1 0.0000 0.0000 +cc-na-cl 53.1 124.61 SOURCE3 3 0.4910 0.5208 +cd-na-cl 53.1 124.61 SOURCE3 3 same as cc-na-cl +cc-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081 +cd-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081 +cc-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689 +cd-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689 +cc-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821 +cd-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821 +cc-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010 +cd-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010 +cc-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350 +cd-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350 +cc-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394 +cd-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394 +cc-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088 +cd-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088 +cc-na-nc 70.2 113.02 SOURCE3 38 1.6684 2.2867 +cd-na-nd 70.2 113.02 SOURCE3 38 1.6684 2.2867 +cc-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010 +cd-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010 +cc-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521 +cd-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521 +cc-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124 +cd-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124 +cc-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570 +cd-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570 +cc-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093 +cd-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093 +cc-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993 +cd-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993 +cc-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998 +cd-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998 +cc-na-p4 81.1 127.73 SOURCE3 7 3.1941 3.6077 +cd-na-p4 81.1 127.73 SOURCE3 7 same as cc-na-p4 +cc-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225 +cd-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225 +cc-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880 +cd-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880 +cc-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589 +cd-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589 +cc-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634 +cd-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634 +cc-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424 +cd-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424 +cc-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538 +cd-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538 +cl-na-cl 48.7 122.80 SOURCE0 1 +cl-na-nc 55.7 119.36 SOURCE3 4 1.4294 1.7128 +cl-na-nd 55.7 119.36 SOURCE3 4 same as cl-na-nc +cl-na-os 58.6 106.58 SOURCE3 1 0.0000 0.0000 +cl-na-p2 68.7 121.29 SOURCE0 1 +cl-na-pc 69.2 120.51 SOURCE3 3 2.0728 2.1985 +cl-na-pd 69.2 120.51 SOURCE3 3 same as cl-na-pc +cl-na-ss 56.7 111.91 SOURCE3 1 0.0000 0.0000 +f -na-f 62.2 120.20 SOURCE0 1 +f -na-nc 66.6 118.05 SOURCE3 4 1.5336 1.7931 +f -na-nd 66.6 118.05 SOURCE3 4 same as f -na-nc +f -na-os 69.2 103.86 SOURCE3 1 0.0000 0.0000 +f -na-p2 75.5 119.95 SOURCE0 1 +f -na-pc 76.4 119.10 SOURCE3 3 2.2596 2.3967 +f -na-pd 76.4 119.10 SOURCE3 3 same as f -na-pc +f -na-ss 63.3 108.01 SOURCE3 1 0.0000 0.0000 +hn-na-hn 39.8 116.80 SOURCE0 1 +hn-na-nc 50.0 119.61 SOURCE3 16 1.4674 1.8079 +hn-na-nd 50.0 119.61 SOURCE3 16 1.4674 1.8079 +hn-na-os 51.4 101.41 SOURCE3 7 2.1205 3.0814 +hn-na-p2 51.0 122.52 SOURCE0 1 +hn-na-pc 51.8 121.48 SOURCE3 3 2.7676 2.9355 +hn-na-pd 51.8 121.48 SOURCE3 3 same as hn-na-pc +hn-na-ss 42.2 113.95 SOURCE3 1 0.0000 0.0000 +i -na-i 58.3 124.20 SOURCE0 1 +i -na-nc 56.9 120.03 SOURCE3 4 1.6724 2.0032 +i -na-nd 56.9 120.03 SOURCE3 4 same as i -na-nc +i -na-os 59.9 109.91 SOURCE3 1 0.0000 0.0000 +i -na-p2 73.4 122.28 SOURCE0 1 +i -na-pc 73.8 121.40 SOURCE3 3 2.3347 2.4763 +i -na-pd 73.8 121.40 SOURCE3 3 same as i -na-pc +i -na-ss 59.0 118.40 SOURCE3 1 0.0000 0.0000 +n -na-n 67.8 123.80 SOURCE0 1 +n -na-nc 69.6 119.85 SOURCE3 4 1.3529 1.6156 +n -na-nd 69.6 119.85 SOURCE3 4 same as n -na-nc +n -na-os 72.3 104.71 SOURCE3 1 0.0000 0.0000 +n -na-p2 78.5 121.35 SOURCE0 1 +n -na-pc 79.3 120.64 SOURCE3 3 1.9015 2.0168 +n -na-pd 79.3 120.64 SOURCE3 3 same as n -na-pc +n -na-ss 63.8 116.10 SOURCE3 1 0.0000 0.0000 +n2-na-n2 68.6 116.71 SOURCE0 1 +n2-na-nc 68.9 119.96 SOURCE3 4 3.7508 4.5041 +n2-na-nd 68.9 119.96 SOURCE3 4 same as n2-na-nc +n2-na-os 69.6 111.53 SOURCE3 1 0.0000 0.0000 +n2-na-p2 77.1 124.88 SOURCE0 1 +n2-na-pc 78.2 123.18 SOURCE3 3 4.5205 4.7947 +n2-na-pd 78.2 123.18 SOURCE3 3 same as n2-na-pc +n2-na-ss 61.4 124.64 SOURCE3 1 0.0000 0.0000 +n3-na-n3 65.8 124.00 SOURCE0 1 +n4-na-n4 68.6 111.70 SOURCE0 1 +n4-na-nc 69.1 116.44 SOURCE3 4 3.4363 3.6604 +n4-na-nd 69.1 116.44 SOURCE3 4 same as n4-na-nc +n4-na-os 71.6 102.97 SOURCE3 1 0.0000 0.0000 +n4-na-p2 77.0 123.56 SOURCE0 1 +n4-na-pc 78.1 121.98 SOURCE3 3 4.2317 4.4884 +n4-na-pd 78.1 121.98 SOURCE3 3 same as n4-na-pc +na-na-na 66.8 123.60 SOURCE0 1 +na-na-nc 69.1 119.64 SOURCE3 4 1.4391 1.6920 +na-na-nd 69.1 119.64 SOURCE3 4 same as na-na-nc +na-na-os 70.2 109.47 SOURCE3 1 0.0000 0.0000 +na-na-p2 78.1 121.72 SOURCE0 1 +na-na-pc 78.9 120.91 SOURCE3 3 2.1716 2.3033 +na-na-pd 78.9 120.91 SOURCE3 3 same as na-na-pc +na-na-ss 63.5 116.50 SOURCE3 1 0.0000 0.0000 +nc-na-nc 71.2 117.08 SOURCE3 31 1.3370 1.8121 +nd-na-nd 71.2 117.08 SOURCE3 31 1.3370 1.8121 +nc-na-nh 68.8 120.55 SOURCE3 8 0.9372 1.1436 +nd-na-nh 68.8 120.55 SOURCE3 8 same as nc-na-nh +nc-na-no 68.2 119.15 SOURCE3 4 1.3563 1.6049 +nd-na-no 68.2 119.15 SOURCE3 4 same as nc-na-no +nc-na-o 72.0 122.79 SOURCE3 6 0.9658 1.3154 +nd-na-o 72.0 122.79 SOURCE3 6 same as nc-na-o +nc-na-oh 69.7 119.22 SOURCE3 4 1.4515 1.7201 +nd-na-oh 69.7 119.22 SOURCE3 4 same as nc-na-oh +nc-na-os 68.3 119.65 SOURCE3 4 1.2975 1.5019 +nd-na-os 68.3 119.65 SOURCE3 4 same as nc-na-os +nc-na-p2 79.2 119.99 SOURCE3 4 3.1175 3.6009 +nd-na-p2 79.2 119.99 SOURCE3 4 same as nc-na-p2 +nc-na-p3 78.7 120.07 SOURCE3 4 3.2166 3.7188 +nd-na-p3 78.7 120.07 SOURCE3 4 same as nc-na-p3 +nc-na-p4 86.2 119.77 SOURCE3 3 0.3532 0.3747 +nd-na-p4 86.2 119.77 SOURCE3 3 same as nc-na-p4 +nc-na-p5 80.8 118.95 SOURCE3 4 2.8603 3.1194 +nd-na-p5 80.8 118.95 SOURCE3 4 same as nc-na-p5 +nc-na-pc 80.3 118.66 SOURCE3 27 1.2284 1.5082 +nd-na-pd 80.3 118.66 SOURCE3 27 same as nc-na-pc +nc-na-s 61.6 122.26 SOURCE3 4 0.7754 0.9173 +nd-na-s 61.6 122.26 SOURCE3 4 same as nc-na-s +nc-na-s4 61.5 119.20 SOURCE3 4 1.9615 2.3841 +nd-na-s4 61.5 119.20 SOURCE3 4 same as nc-na-s4 +nc-na-s6 63.4 119.24 SOURCE3 4 1.8561 2.2262 +nd-na-s6 63.4 119.24 SOURCE3 4 same as nc-na-s6 +nc-na-sh 63.3 120.50 SOURCE3 4 1.2479 1.5016 +nd-na-sh 63.3 120.50 SOURCE3 4 same as nc-na-sh +nc-na-ss 62.9 120.50 SOURCE3 4 1.2895 1.5615 +nd-na-ss 62.9 120.50 SOURCE3 4 same as nc-na-ss +nh-na-nh 66.8 123.60 SOURCE0 1 +nh-na-os 69.6 111.37 SOURCE3 1 0.0000 0.0000 +nh-na-p2 78.3 120.86 SOURCE0 1 +nh-na-pc 79.1 120.38 SOURCE3 6 1.2708 1.3513 +nh-na-pd 79.1 120.38 SOURCE3 6 same as nh-na-pc +nh-na-ss 64.7 112.35 SOURCE3 2 5.2951 5.2951 +no-na-no 65.2 122.80 SOURCE0 1 +no-na-os 70.3 106.55 SOURCE3 1 0.0000 0.0000 +no-na-pc 78.6 120.11 SOURCE3 3 1.9631 2.0821 +no-na-pd 78.6 120.11 SOURCE3 3 same as no-na-pc +no-na-ss 63.5 114.95 SOURCE3 1 0.0000 0.0000 +o -na-o 74.0 126.20 SOURCE0 1 +o -na-os 70.8 118.39 SOURCE3 1 0.0000 0.0000 +o -na-p2 79.5 122.80 SOURCE0 1 +o -na-pc 80.4 122.34 SOURCE3 3 1.2169 1.2908 +o -na-pd 80.4 122.34 SOURCE3 3 same as o -na-pc +oh-na-oh 68.1 122.20 SOURCE0 1 +oh-na-p2 78.9 120.76 SOURCE0 1 +oh-na-pc 79.7 119.99 SOURCE3 3 2.0491 2.1734 +oh-na-pd 79.7 119.99 SOURCE3 3 same as oh-na-pc +oh-na-ss 64.9 113.04 SOURCE3 1 0.0000 0.0000 +os-na-os 71.3 104.45 SOURCE3 2 0.0983 0.0983 +os-na-p2 79.2 117.86 SOURCE3 1 0.0000 0.0000 +os-na-p3 83.6 104.70 SOURCE3 1 0.0000 0.0000 +os-na-p5 82.6 111.41 SOURCE3 1 0.0000 0.0000 +os-na-pc 79.1 119.91 SOURCE3 3 1.7915 1.9002 +os-na-pd 79.1 119.91 SOURCE3 3 same as os-na-pc +os-na-s4 64.8 105.88 SOURCE3 2 0.0000 0.0000 +os-na-s6 64.8 112.00 SOURCE3 2 0.0000 0.0000 +os-na-ss 65.3 109.64 SOURCE3 3 3.9028 4.1395 +p2-na-p2 96.6 120.91 SOURCE0 1 +p2-na-p3 94.7 124.80 SOURCE0 1 +p2-na-p5 96.3 123.99 SOURCE0 1 +p2-na-pc 97.2 120.72 SOURCE3 3 0.2270 0.2407 +p2-na-pd 97.2 120.72 SOURCE3 3 same as p2-na-pc +p2-na-s 75.7 121.85 SOURCE0 1 +p2-na-s4 74.9 122.47 SOURCE0 1 +p2-na-s6 76.3 122.50 SOURCE0 1 +p2-na-sh 76.7 121.75 SOURCE0 1 +p2-na-ss 76.4 121.88 SOURCE0 1 +p3-na-p3 93.7 126.60 SOURCE0 1 +p3-na-pc 95.8 123.32 SOURCE3 3 3.9391 4.1781 +p3-na-pd 95.8 123.32 SOURCE3 3 same as p3-na-pc +p5-na-p5 97.1 124.60 SOURCE0 1 +p5-na-pc 97.3 122.69 SOURCE3 3 3.4637 3.6738 +p5-na-pd 97.3 122.69 SOURCE3 3 same as p5-na-pc +p5-na-ss 78.2 118.52 SOURCE3 1 0.0000 0.0000 +pc-na-pc 97.6 120.78 SOURCE3 27 1.2682 1.6457 +pd-na-pd 97.6 120.78 SOURCE3 27 same as pc-na-pc +pc-na-s 76.2 121.47 SOURCE3 3 1.0058 1.0668 +pd-na-s 76.2 121.47 SOURCE3 3 same as pc-na-s +pc-na-s4 75.5 121.51 SOURCE3 3 2.5684 2.7242 +pd-na-s4 75.5 121.51 SOURCE3 3 same as pc-na-s4 +pc-na-s6 77.0 121.55 SOURCE3 3 2.5517 2.7065 +pd-na-s6 77.0 121.55 SOURCE3 3 same as pc-na-s6 +pc-na-sh 77.3 121.08 SOURCE3 3 1.7859 1.8942 +pd-na-sh 77.3 121.08 SOURCE3 3 same as pc-na-sh +pc-na-ss 77.0 121.20 SOURCE3 3 1.8191 1.9295 +pd-na-ss 77.0 121.20 SOURCE3 3 same as pc-na-ss +py-na-py 122.7 78.25 SOURCE3 1 0.0000 0.0000 +s -na-s 58.5 126.00 SOURCE0 1 +s -na-ss 62.5 112.49 SOURCE3 1 0.0000 0.0000 +s4-na-s4 58.1 124.20 SOURCE0 1 +s4-na-s6 62.0 112.86 SOURCE0 1 +s4-na-ss 62.2 111.92 SOURCE3 1 0.0000 0.0000 +s6-na-s6 60.5 123.20 SOURCE0 1 +s6-na-ss 61.4 119.10 SOURCE3 1 0.0000 0.0000 +sh-na-sh 60.4 124.60 SOURCE0 1 +sh-na-ss 61.6 118.79 SOURCE3 1 0.0000 0.0000 +ss-na-ss 62.9 113.24 SOURCE3 2 6.6084 6.6084 +sy-na-sy 60.5 123.20 SOURCE0 1 +ca-nb-ca 68.6 115.86 SOURCE3 46 0.9817 1.1645 +ca-nb-cp 68.0 117.04 SOURCE3 2 0.0000 0.0000 +ca-nb-cq 68.0 117.04 SOURCE3 2 0.0000 0.0000 +ca-nb-nb 69.4 118.89 SOURCE3 10 0.4394 0.6031 +nb-nb-nb 70.4 121.04 SOURCE3 1 0.0000 0.0000 +c -nc-ca 66.6 120.66 SOURCE0 1 +c -nd-ca 66.6 120.66 SOURCE0 1 same as c -nc-ca +c -nc-cd 67.0 119.25 SOURCE3 2 1.4095 1.4095 +c -nd-cc 67.0 119.25 SOURCE3 2 same as c -nc-cd +c3-nc-cd 67.6 109.51 SOURCE3 9 5.0602 5.4142 +c3-nd-cc 67.6 109.51 SOURCE3 9 same as c3-nc-cd +ca-nc-ca 70.7 109.95 SOURCE0 1 +ca-nd-ca 70.7 109.95 SOURCE0 1 same as ca-nc-ca +ca-nc-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835 +ca-nd-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835 added by eajfpeter +ca-nc-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835 +ca-nd-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835 added by eajfpeter +ca-nc-n 73.8 104.69 SOURCE0 1 +ca-nd-n 73.8 104.69 SOURCE0 1 same as ca-nc-n +ca-nc-na 74.1 104.16 SOURCE0 1 +ca-nd-na 74.1 104.16 SOURCE0 1 same as ca-nc-na +ca-nc-os 73.1 104.34 SOURCE3 1 0.0000 0.0000 +ca-nd-os 73.1 104.34 SOURCE3 1 same as ca-nc-os +ca-nc-ss 67.8 116.29 SOURCE0 1 +ca-nd-ss 67.8 116.29 SOURCE0 1 same as ca-nc-ss +cc-nc-cc 68.6 110.19 SOURCE3 1 0.0000 0.0000 +cd-nd-cd 68.6 110.19 SOURCE3 1 same as cc-nc-cc +cc-nc-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053 +cc-nd-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053 +cc-nc-na 73.4 102.97 SOURCE3 1 0.0000 0.0000 +cd-nd-na 73.4 102.97 SOURCE3 1 same as cc-nc-na +cc-nc-nd 72.5 107.94 SOURCE3 6 1.2473 1.4052 +cd-nd-nc 72.5 107.94 SOURCE3 6 1.2473 1.4052 +cd-nc-n 74.0 104.15 SOURCE3 4 1.8118 2.1512 +cc-nd-n 74.0 104.15 SOURCE3 4 same as cd-nc-n +cd-nc-na 74.2 103.73 SOURCE3 122 1.9430 2.3292 +cc-nd-na 74.2 103.73 SOURCE3 122 1.9430 2.3292 +cd-nc-nc 71.4 109.51 SOURCE3 15 3.8384 5.1636 +cc-nd-nd 71.4 109.51 SOURCE3 15 3.8384 5.1636 +cd-nc-os 72.2 106.99 SOURCE3 10 4.4186 4.6698 +cc-nd-os 72.2 106.99 SOURCE3 10 4.4186 4.6698 +cd-nc-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311 +cc-nd-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311 +na-nc-nd 76.0 105.47 SOURCE3 6 0.4926 0.6349 +na-nd-nc 76.0 105.47 SOURCE3 6 0.4926 0.6349 +nd-nc-os 74.4 107.22 SOURCE3 3 0.4201 0.4707 +nc-nd-os 74.4 107.22 SOURCE3 3 same as nd-nc-os +nc-nd-nd 73.2 111.15 SOURCE3 3 0.4213 0.4528 +nc-nc-nd 73.2 111.15 SOURCE3 3 same as nc-nd-nd +c -ne-c2 67.4 118.53 SOURCE3 3 3.0224 3.2058 +c -nf-c2 67.4 118.53 SOURCE3 3 same as c -ne-c2 +c1-ne-ca 62.9 137.74 SOURCE3 1 0.0000 0.0000 +c1-nf-ca 62.9 137.74 SOURCE3 1 same as c1-ne-ca +c1-ne-cg 64.4 140.00 SOURCE2 1 0.0000 0.0000 +c1-nf-ch 64.4 140.00 SOURCE2 1 same as c1-ne-cg +c2-ne-ca 66.7 118.67 SOURCE3 2 0.7082 0.7082 +c2-nf-ca 66.7 118.67 SOURCE3 2 same as c2-ne-ca +c2-ne-ce 67.3 118.17 SOURCE3 3 1.1667 1.2374 +c2-nf-cf 67.3 118.17 SOURCE3 3 same as c2-ne-ce +c2-ne-n2 74.6 113.31 SOURCE0 1 +c2-nf-n2 74.6 113.31 SOURCE0 1 same as c2-ne-n2 +c2-ne-ne 69.2 110.86 SOURCE3 7 3.2451 4.5874 +c2-nf-nf 69.2 110.86 SOURCE3 7 same as c2-ne-ne +c2-ne-p2 80.8 134.03 SOURCE0 1 +c2-nf-p2 80.8 134.03 SOURCE0 1 same as c2-ne-p2 +c2-ne-pe 79.2 120.52 SOURCE3 8 6.9715 8.1381 +c2-nf-pf 79.2 120.52 SOURCE3 8 same as c2-ne-pe +c2-ne-px 80.6 117.75 SOURCE3 5 0.8192 0.8581 +c2-nf-px 80.6 117.75 SOURCE3 5 same as c2-ne-px +c2-ne-py 80.1 117.04 SOURCE3 3 1.3574 1.4398 +c2-nf-py 80.1 117.04 SOURCE3 3 same as c2-ne-py +c2-ne-sx 61.0 111.98 SOURCE3 3 0.3856 0.4090 +c2-nf-sx 61.0 111.98 SOURCE3 3 same as c2-ne-sx +c2-ne-sy 62.9 114.81 SOURCE3 3 1.2186 1.2925 +c2-nf-sy 62.9 114.81 SOURCE3 3 same as c2-ne-sy +ca-ne-n2 70.0 113.11 SOURCE3 2 0.3839 0.3839 +ca-nf-n2 70.0 113.11 SOURCE3 2 same as ca-ne-n2 +ca-ne-nf 69.9 114.72 SOURCE3 2 0.0000 0.0000 +ca-nf-ne 69.9 114.72 SOURCE3 2 0.0000 0.0000 +ca-ne-o 71.1 113.96 SOURCE3 3 0.9256 1.1253 +ca-nf-o 71.1 113.96 SOURCE3 3 same as ca-ne-o +ca-ne-p2 83.1 118.09 SOURCE3 1 0.0000 0.0000 +ca-nf-p2 83.1 118.09 SOURCE3 1 same as ca-ne-p2 +ca-ne-s 65.8 120.11 SOURCE3 1 0.0000 0.0000 +ca-nf-s 65.8 120.11 SOURCE3 1 same as ca-ne-s +ce-ne-n2 71.2 111.19 SOURCE3 1 0.0000 0.0000 +cf-nf-n2 71.2 111.19 SOURCE3 1 same as ce-ne-n2 +ce-ne-o 72.3 112.16 SOURCE3 1 0.0000 0.0000 +cf-nf-o 72.3 112.16 SOURCE3 1 same as ce-ne-o +ce-ne-p2 83.8 117.02 SOURCE3 1 0.0000 0.0000 +cf-nf-p2 83.8 117.02 SOURCE3 1 same as ce-ne-p2 +ce-ne-s 67.1 116.28 SOURCE3 1 0.0000 0.0000 +cf-nf-s 67.1 116.28 SOURCE3 1 same as ce-ne-s +cg-ne-n1 70.6 120.20 SOURCE2 1 0.0000 0.0000 +ch-nf-n1 70.6 120.20 SOURCE2 1 same as cg-ne-n1 +cg-ne-n2 72.0 113.39 SOURCE3 1 0.0000 0.0000 +ch-nf-n2 72.0 113.39 SOURCE3 1 same as cg-ne-n2 +cg-ne-o 73.2 114.70 SOURCE2 1 0.0000 0.0000 +ch-nf-o 73.2 114.70 SOURCE2 1 same as cg-ne-o +cg-ne-p2 84.0 119.57 SOURCE3 1 0.0000 0.0000 +ch-nf-p2 84.0 119.57 SOURCE3 1 same as cg-ne-p2 +cg-ne-s 67.7 117.70 SOURCE3 1 0.0000 0.0000 +ch-nf-s 67.7 117.70 SOURCE3 1 same as cg-ne-s +n2-ne-n2 78.6 107.22 SOURCE0 1 +n2-nf-n2 78.6 107.22 SOURCE0 1 same as n2-ne-n2 +n2-ne-ne 70.9 110.72 SOURCE3 9 5.6539 6.1488 +n2-nf-nf 70.9 110.72 SOURCE3 9 same as n2-ne-ne +n2-ne-o 78.1 114.10 SOURCE3 1 0.0000 0.0000 +n2-nf-o 78.1 114.10 SOURCE3 1 same as n2-ne-o +n2-ne-p2 91.6 109.66 SOURCE0 1 +n2-nf-p2 91.6 109.66 SOURCE0 1 same as n2-ne-p2 +n2-ne-pe 84.2 112.15 SOURCE3 7 5.8874 6.5273 +n2-nf-pf 84.2 112.15 SOURCE3 7 same as n2-ne-pe +n2-ne-px 83.2 115.97 SOURCE3 3 1.8719 1.9854 +n2-nf-px 83.2 115.97 SOURCE3 3 same as n2-ne-px +n2-ne-py 82.9 114.60 SOURCE3 3 2.7587 2.9261 +n2-nf-py 82.9 114.60 SOURCE3 3 same as n2-ne-py +n2-ne-s 71.3 115.90 SOURCE3 1 0.0000 0.0000 +n2-nf-s 71.3 115.90 SOURCE3 1 same as n2-ne-s +n2-ne-sx 63.8 107.29 SOURCE3 1 0.0000 0.0000 +n2-nf-sx 63.8 107.29 SOURCE3 1 same as n2-ne-sx +n2-ne-sy 65.5 111.21 SOURCE3 1 0.0000 0.0000 +n2-nf-sy 65.5 111.21 SOURCE3 1 same as n2-ne-sy +ne-ne-o 72.3 110.45 SOURCE3 10 1.5341 1.8535 +nf-nf-o 72.3 110.45 SOURCE3 10 same as ne-ne-o +ne-ne-p2 85.3 114.39 SOURCE3 6 3.7554 4.0528 +nf-nf-p2 85.3 114.39 SOURCE3 6 same as ne-ne-p2 +ne-ne-s 67.6 115.95 SOURCE3 6 3.1034 3.4604 +nf-nf-s 67.6 115.95 SOURCE3 6 same as ne-ne-s +o -ne-o 76.9 124.09 SOURCE3 2 8.7534 8.7534 +o -nf-o 76.9 124.09 SOURCE3 2 same as o -ne-o +o -ne-pe 78.3 132.32 SOURCE3 11 22.7306 23.9559 +o -nf-pf 78.3 132.32 SOURCE3 11 same as o -ne-pe +o -ne-px 86.1 110.62 SOURCE3 1 0.0000 0.0000 +o -nf-px 86.1 110.62 SOURCE3 1 same as o -ne-px +o -ne-py 85.2 110.79 SOURCE3 4 1.6818 1.6818 +o -nf-py 85.2 110.79 SOURCE3 4 same as o -ne-py +o -ne-s 72.0 117.19 SOURCE3 2 0.0225 0.0225 +o -nf-s 72.0 117.19 SOURCE3 2 same as o -ne-s +o -ne-sx 63.8 108.92 SOURCE3 1 0.0000 0.0000 +o -nf-sx 63.8 108.92 SOURCE3 1 same as o -ne-sx +o -ne-sy 66.1 111.34 SOURCE3 1 0.0000 0.0000 +o -nf-sy 66.1 111.34 SOURCE3 1 same as o -ne-sy +p2-ne-pe 104.6 116.81 SOURCE3 1 0.0000 0.0000 +p2-nf-pf 104.6 116.81 SOURCE3 1 same as p2-ne-pe +p2-ne-px 100.1 128.35 SOURCE3 1 0.0000 0.0000 +p2-nf-px 100.1 128.35 SOURCE3 1 same as p2-ne-px +p2-ne-py 101.4 123.47 SOURCE3 1 0.0000 0.0000 +p2-nf-py 101.4 123.47 SOURCE3 1 same as p2-ne-py +p2-ne-sx 80.5 112.12 SOURCE3 1 0.0000 0.0000 +p2-nf-sx 80.5 112.12 SOURCE3 1 same as p2-ne-sx +p2-ne-sy 81.8 115.73 SOURCE3 1 0.0000 0.0000 +p2-nf-sy 81.8 115.73 SOURCE3 1 same as p2-ne-sy +pe-ne-s 83.5 115.73 SOURCE3 1 0.0000 0.0000 +pf-nf-s 83.5 115.73 SOURCE3 1 same as pe-ne-s +px-ne-s 78.5 131.84 SOURCE3 1 0.0000 0.0000 +px-nf-s 78.5 131.84 SOURCE3 1 same as px-ne-s +py-ne-s 83.1 116.18 SOURCE3 4 3.7135 3.7135 +py-nf-s 83.1 116.18 SOURCE3 4 same as py-ne-s +s -ne-s 68.6 120.87 SOURCE3 1 0.0000 0.0000 +s -nf-s 68.6 120.87 SOURCE3 1 same as s -ne-s +s -ne-sx 63.7 112.96 SOURCE3 1 0.0000 0.0000 +s -nf-sx 63.7 112.96 SOURCE3 1 same as s -ne-sx +s -ne-sy 63.9 119.63 SOURCE3 1 0.0000 0.0000 +s -nf-sy 63.9 119.63 SOURCE3 1 same as s -ne-sy +br-nh-br 67.1 106.27 SOURCE0 1 +br-nh-ca 62.0 111.88 SOURCE3 1 0.0000 0.0000 +br-nh-hn 42.1 101.56 SOURCE3 1 0.0000 0.0000 +c -nh-c 67.0 119.57 SOURCE0 1 +c -nh-ca 65.6 123.57 SOURCE0 1 +c -nh-hn 49.5 115.73 SOURCE0 1 +c -nh-n4 68.0 111.35 SOURCE0 1 +c1-nh-c1 67.7 116.98 SOURCE3 1 0.0000 0.0000 +c1-nh-ca 65.9 122.36 SOURCE3 3 1.1328 1.2016 +c1-nh-hn 49.0 118.07 SOURCE3 1 0.0000 0.0000 +c2-nh-c2 65.5 124.69 SOURCE3 1 0.0000 0.0000 +c2-nh-c3 63.2 123.71 SOURCE3 8 2.9758 3.5348 +c2-nh-ca 65.5 123.66 SOURCE3 3 0.9054 0.9603 +c2-nh-hn 49.0 117.94 SOURCE3 63 3.2395 3.5550 +c3-nh-c3 63.5 114.54 SOURCE3 4 4.3647 5.3186 +c3-nh-ca 64.6 117.77 SOURCE3 8 1.6597 1.7521 +c3-nh-cc 63.7 121.18 SOURCE3 1 0.0000 0.0000 +c3-nh-cd 63.7 121.18 SOURCE3 1 same as c3-nh-cc +c3-nh-hn 46.5 114.95 SOURCE3 19 1.8868 2.4787 +c3-nh-n2 67.9 112.35 SOURCE3 9 3.0433 4.0058 +c3-nh-p2 77.1 123.35 SOURCE3 1 0.0000 0.0000 +ca-nh-ca 64.3 127.46 SOURCE3 2 0.0002 0.0002 +ca-nh-cl 57.7 113.15 SOURCE3 1 0.0000 0.0000 +ca-nh-f 67.9 106.09 SOURCE3 3 1.0050 1.0660 +ca-nh-hn 49.6 113.79 SOURCE3 94 2.6056 3.1958 +ca-nh-i 55.5 117.83 SOURCE3 1 0.0000 0.0000 +ca-nh-n 68.8 112.95 SOURCE3 4 0.9096 1.0790 +ca-nh-n2 68.1 120.05 SOURCE3 8 2.5677 2.6934 +ca-nh-n3 68.2 114.21 SOURCE3 6 1.6106 2.2412 +ca-nh-n4 68.6 108.94 SOURCE3 5 0.6400 0.6562 +ca-nh-na 68.6 114.54 SOURCE3 8 0.6124 0.7807 +ca-nh-nh 68.5 114.87 SOURCE3 6 2.0206 2.1432 +ca-nh-no 67.3 113.92 SOURCE3 4 2.5876 2.9561 +ca-nh-o 69.6 121.92 SOURCE3 2 3.9630 3.9630 +ca-nh-oh 68.5 112.80 SOURCE3 1 0.0000 0.0000 +ca-nh-os 69.3 110.17 SOURCE3 3 0.6080 0.6448 +ca-nh-p2 78.0 125.27 SOURCE3 8 3.8796 5.1798 +ca-nh-p3 76.1 125.70 SOURCE3 3 5.4491 5.7796 +ca-nh-p4 77.4 124.01 SOURCE3 3 2.4334 2.5810 +ca-nh-p5 78.2 125.61 SOURCE3 3 0.4984 0.5287 +ca-nh-s 59.4 122.54 SOURCE3 3 2.5457 2.7001 +ca-nh-s4 62.1 115.62 SOURCE3 3 0.3238 0.3434 +ca-nh-s6 63.7 115.88 SOURCE3 3 0.6984 0.7407 +ca-nh-sh 61.8 121.41 SOURCE3 1 0.0000 0.0000 +ca-nh-ss 61.8 121.50 SOURCE3 3 2.4754 2.6255 +ca-nh-sy 64.0 117.74 SOURCE3 1 0.0000 0.0000 +cc-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137 +cd-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137 +ce-nh-hn 50.1 114.73 SOURCE3 1 0.0000 0.0000 +cf-nh-hn 50.1 114.73 SOURCE3 1 same as ce-nh-hn +ce-nh-o 68.2 129.43 SOURCE3 1 0.0000 0.0000 +cf-nh-o 68.2 129.43 SOURCE3 1 same as ce-nh-o +cl-nh-cl 54.4 106.60 SOURCE0 1 +cl-nh-hn 40.1 104.14 SOURCE3 1 0.0000 0.0000 +f -nh-f 66.9 101.70 SOURCE3 1 0.0000 0.0000 +f -nh-hn 49.8 101.23 SOURCE3 1 0.0000 0.0000 +hn-nh-hn 40.1 114.43 SOURCE3 56 3.1626 3.8013 +hn-nh-i 36.5 107.57 SOURCE3 1 0.0000 0.0000 +hn-nh-n 51.1 105.95 SOURCE3 4 0.4635 0.5421 +hn-nh-n2 50.7 115.14 SOURCE3 21 2.5438 3.0032 +hn-nh-n3 50.1 109.12 SOURCE3 5 2.1577 2.3680 +hn-nh-n4 49.7 104.40 SOURCE3 3 0.4767 0.5056 +hn-nh-na 50.9 107.91 SOURCE3 26 1.2007 1.5528 +hn-nh-nh 50.9 108.08 SOURCE3 4 3.3278 3.3278 +hn-nh-no 49.9 104.71 SOURCE3 2 1.4480 1.4480 +hn-nh-o 53.0 116.45 SOURCE3 2 0.6063 0.6063 +hn-nh-oh 51.1 103.15 SOURCE3 1 0.0000 0.0000 +hn-nh-os 50.7 104.76 SOURCE3 3 0.4604 0.4883 +hn-nh-p2 54.4 118.18 SOURCE3 21 3.2394 3.6927 +hn-nh-p3 53.1 116.19 SOURCE3 3 2.8792 3.0539 +hn-nh-p4 54.7 112.60 SOURCE3 3 0.7766 0.8237 +hn-nh-p5 55.3 115.26 SOURCE3 3 0.8644 0.9168 +hn-nh-s 40.8 114.37 SOURCE3 1 0.0000 0.0000 +hn-nh-s4 43.1 107.48 SOURCE3 3 1.3162 1.3960 +hn-nh-s6 44.8 106.95 SOURCE3 3 0.5772 0.6122 +hn-nh-sh 43.3 112.25 SOURCE3 1 0.0000 0.0000 +hn-nh-ss 43.0 113.89 SOURCE3 3 1.3228 1.4030 +hn-nh-sy 45.2 109.10 SOURCE3 1 0.0000 0.0000 +i -nh-i 59.8 115.82 SOURCE0 1 +n -nh-o 71.8 115.63 SOURCE0 1 +n2-nh-n2 70.8 117.50 SOURCE3 2 1.1907 1.1907 +n2-nh-n3 69.6 115.54 SOURCE3 1 0.0000 0.0000 +n2-nh-o 70.4 126.06 SOURCE3 1 0.0000 0.0000 +n3-nh-n3 69.5 110.98 SOURCE3 1 0.0000 0.0000 +n4-nh-n4 68.2 108.36 SOURCE3 1 0.0000 0.0000 +na-nh-na 70.1 112.01 SOURCE3 1 0.0000 0.0000 +nh-nh-nh 70.1 112.23 SOURCE3 1 0.0000 0.0000 +no-nh-no 68.6 108.55 SOURCE3 1 0.0000 0.0000 +o -nh-o 72.2 128.06 SOURCE0 1 +oh-nh-oh 70.9 106.27 SOURCE0 1 +os-nh-os 71.2 105.27 SOURCE0 1 +p2-nh-p2 98.1 127.33 SOURCE3 2 2.7857 2.7857 +p3-nh-p3 96.0 125.08 SOURCE0 1 +p5-nh-p5 104.7 112.76 SOURCE0 1 +s -nh-s 59.7 118.73 SOURCE3 1 0.0000 0.0000 +s4-nh-s4 62.6 112.39 SOURCE0 1 +s6-nh-s6 62.5 120.27 SOURCE0 1 +sh-nh-sh 62.3 119.00 SOURCE0 1 +ss-nh-ss 62.2 119.25 SOURCE0 1 +br-no-o 58.5 113.19 SOURCE3 2 0.0000 0.0000 +c -no-o 67.1 115.26 SOURCE0 1 +c1-no-o 71.3 116.63 SOURCE3 6 0.0000 0.0000 +c2-no-o 69.3 116.87 SOURCE3 8 0.4199 0.4200 +c3-no-o 67.0 116.56 SOURCE3 6 0.3733 0.3959 +ca-no-o 68.7 118.10 SOURCE3 10 0.8958 1.1524 +cl-no-o 57.3 115.08 SOURCE3 2 0.0000 0.0000 +hn-no-o 55.3 115.49 SOURCE3 2 0.0000 0.0000 +i -no-o 54.6 116.31 SOURCE3 2 0.0000 0.0000 +n -no-o 71.7 115.41 SOURCE3 8 0.3612 0.3748 +n2-no-o 65.8 115.10 SOURCE2 2 2.4000 2.4000 +n3-no-o 72.0 115.56 SOURCE3 6 0.6060 0.6427 +n4-no-o 72.9 109.00 SOURCE3 2 0.0000 0.0000 +na-no-o 72.2 115.49 SOURCE3 18 0.4677 0.5640 +nh-no-o 71.6 115.71 SOURCE3 8 0.4808 0.4811 +no-no-o 59.9 112.38 SOURCE3 4 0.0000 0.0000 +o -no-o 76.4 127.55 SOURCE3 89 2.7577 3.8475 +o -no-oh 74.1 114.70 SOURCE3 2 0.0000 0.0000 +o -no-os 71.8 114.01 SOURCE3 8 0.9760 0.9778 +o -no-p2 82.1 117.38 SOURCE3 20 0.6173 0.8083 +o -no-p3 77.7 116.78 SOURCE3 6 0.4648 0.4929 +o -no-p4 76.7 116.64 SOURCE3 6 0.0084 0.0089 +o -no-p5 78.2 116.69 SOURCE3 8 0.4507 0.4507 +o -no-s 64.0 119.81 SOURCE3 4 0.0042 0.0042 +o -no-s4 57.1 114.49 SOURCE3 6 0.5349 0.5674 +o -no-s6 57.8 114.39 SOURCE3 6 0.7836 0.8311 +o -no-sh 62.9 116.10 SOURCE3 2 0.0000 0.0000 +o -no-ss 62.3 115.58 SOURCE3 6 0.5525 0.5860 +br-oh-ho 42.2 101.60 SOURCE3 1 0.0000 0.0000 +c -oh-ho 51.2 107.37 SOURCE3 34 1.4300 1.6830 +c1-oh-ho 50.2 108.76 SOURCE3 1 0.0000 0.0000 +c2-oh-ho 49.9 108.98 SOURCE3 6 1.6080 2.2379 +c3-oh-ho 47.1 108.16 SOURCE3 42 1.1979 1.3034 +ca-oh-ho 48.9 109.47 SOURCE3 7 0.9655 1.0405 +cc-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115 +cd-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115 +cl-oh-ho 40.5 102.40 SOURCE2 1 0.0000 0.0000 +cx-oh-ho 49.6 106.17 SOURCE3 3 0.0608 0.0644 +cy-oh-ho 47.7 106.88 SOURCE3 2 0.0000 0.0000 +f -oh-ho 48.5 96.80 SOURCE2 1 0.0000 0.0000 +ho-oh-ho 41.9 104.80 SOURCE2 1 0.0000 0.0000 +ho-oh-i 35.7 107.98 SOURCE3 2 0.0000 0.0000 +ho-oh-n 50.5 101.03 SOURCE3 6 1.1335 1.4086 +ho-oh-n2 50.6 102.74 SOURCE3 9 1.5684 2.1286 +ho-oh-n3 50.6 102.33 SOURCE3 5 0.9483 1.2591 +ho-oh-n4 49.4 106.63 SOURCE3 3 0.2612 0.2770 +ho-oh-na 50.2 103.71 SOURCE3 9 1.0282 1.2590 +ho-oh-nh 49.3 101.78 SOURCE3 1 0.0000 0.0000 +ho-oh-no 50.3 102.17 SOURCE3 1 0.0000 0.0000 +ho-oh-o 47.3 100.87 SOURCE0 1 +ho-oh-oh 49.3 98.72 SOURCE3 2 0.0000 0.0000 +ho-oh-os 49.4 98.77 SOURCE3 3 0.6106 0.6830 +ho-oh-p2 55.9 109.45 SOURCE3 8 2.2353 3.3491 +ho-oh-p3 53.8 110.64 SOURCE3 3 0.4894 0.5191 +ho-oh-p4 55.3 110.19 SOURCE3 4 0.2049 0.2372 +ho-oh-p5 55.9 110.14 SOURCE3 92 2.0406 3.8033 +ho-oh-py 56.2 110.73 SOURCE3 79 1.5384 1.7835 +ho-oh-s 40.9 100.15 SOURCE3 2 0.0000 0.0000 +ho-oh-s4 43.6 106.31 SOURCE3 3 1.2438 1.3192 +ho-oh-s6 45.5 109.20 SOURCE3 13 0.1484 0.1856 +ho-oh-sh 43.0 106.24 SOURCE3 2 0.0661 0.0661 +ho-oh-ss 43.1 107.06 SOURCE3 4 0.9702 0.9967 +ho-oh-sy 44.7 106.11 SOURCE3 4 0.9258 1.1482 +br-os-br 65.1 110.63 SOURCE3 1 0.0000 0.0000 +c -os-c 64.0 122.65 SOURCE3 5 3.3752 3.5418 +c -os-c2 68.2 106.90 SOURCE2 1 0.0000 0.0000 +c -os-c3 63.6 115.14 SOURCE3 17 1.5416 1.8967 +c -os-ca 64.6 117.61 SOURCE3 2 2.1561 2.1561 +c -os-cc 64.2 119.62 SOURCE3 5 5.2421 6.0675 +c -os-cd 64.2 119.62 SOURCE3 5 5.2421 6.0675 +c -os-cy 70.9 91.10 SOURCE3 2 0.0155 0.0155 +c -os-oh 66.2 110.50 SOURCE3 1 0.0000 0.0000 +c -os-sy 61.9 113.49 SOURCE3 1 0.0000 0.0000 +c1-os-c1 67.0 115.02 SOURCE3 1 0.0000 0.0000 +c1-os-c3 64.5 113.39 SOURCE3 1 0.0000 0.0000 +c2-os-c2 66.0 113.14 SOURCE3 6 1.9475 2.1932 +c2-os-c3 64.2 112.09 SOURCE3 7 3.0925 4.1809 +c2-os-ca 65.4 113.59 SOURCE3 1 0.0000 0.0000 +c2-os-n2 64.9 118.13 SOURCE3 1 0.0000 0.0000 +c2-os-na 68.2 103.85 SOURCE3 4 0.6297 0.6297 +c2-os-os 68.3 102.77 SOURCE3 1 0.0000 0.0000 +c2-os-ss 63.1 108.13 SOURCE3 1 0.0000 0.0000 +c3-os-c3 62.1 113.41 SOURCE3 50 2.5452 3.0289 +c3-os-ca 62.4 117.60 SOURCE3 8 2.5372 2.9174 +c3-os-cc 63.1 115.18 SOURCE3 8 3.4925 3.8476 +c3-os-cd 63.1 115.18 SOURCE3 8 3.4925 3.8476 +c3-os-cl 56.2 110.50 SOURCE2 1 0.0000 0.0000 +c3-os-i 54.9 113.70 SOURCE3 1 0.0000 0.0000 +c3-os-n 65.3 108.57 SOURCE3 4 0.5159 0.6121 +c3-os-n2 65.9 108.12 SOURCE3 7 0.2643 0.3048 +c3-os-n3 65.3 107.69 SOURCE3 3 0.3554 0.3770 +c3-os-n4 64.9 110.50 SOURCE3 3 0.5116 0.5426 +c3-os-na 64.5 109.91 SOURCE3 9 1.1472 1.8268 +c3-os-nc 64.8 112.73 SOURCE3 2 1.0358 1.0358 +c3-os-nd 64.8 112.73 SOURCE3 2 same as c3-os-nc +c3-os-nh 65.4 107.26 SOURCE3 1 0.0000 0.0000 +c3-os-no 63.3 111.47 SOURCE3 2 1.6956 1.6956 +c3-os-o 65.6 103.00 SOURCE3 1 0.0000 0.0000 +c3-os-oh 65.7 105.42 SOURCE3 2 0.8087 0.8087 +c3-os-os 65.9 105.01 SOURCE3 7 0.5292 0.6328 +c3-os-p2 80.2 115.47 SOURCE3 8 1.7016 2.6374 +c3-os-p3 76.5 115.97 SOURCE3 3 0.3392 0.3597 +c3-os-p4 77.6 117.48 SOURCE3 4 0.3849 0.3850 +c3-os-p5 78.5 118.00 SOURCE3 31 1.0807 1.2882 +c3-os-py 78.1 117.80 SOURCE3 16 0.9119 0.9654 +c3-os-s 59.3 109.55 SOURCE3 1 0.0000 0.0000 +c3-os-s4 61.3 111.50 SOURCE3 6 1.2743 1.4240 +c3-os-s6 63.3 115.38 SOURCE3 2 2.2498 2.2498 +c3-os-sh 61.7 112.82 SOURCE3 1 0.0000 0.0000 +c3-os-ss 60.7 113.19 SOURCE3 3 0.2315 0.2455 +ca-os-ca 63.6 118.96 SOURCE3 3 1.2676 1.4055 +ca-os-cc 66.2 109.77 SOURCE3 6 3.8556 5.0326 +ca-os-cd 66.2 109.77 SOURCE3 6 3.8556 5.0326 +ca-os-n3 65.4 112.19 SOURCE3 1 0.0000 0.0000 +ca-os-na 66.5 108.24 SOURCE3 1 0.0000 0.0000 +ca-os-nc 66.1 113.68 SOURCE0 2 +ca-os-nd 66.1 113.68 SOURCE0 2 +cc-os-cc 66.5 109.17 SOURCE3 12 6.7381 7.2529 +cd-os-cd 66.5 109.17 SOURCE3 12 6.7381 7.2529 +cc-os-cd 62.7 122.99 SOURCE3 3 0.1438 0.1525 +cc-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343 +cd-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343 +cc-os-nc 68.1 107.23 SOURCE3 6 2.1966 2.7507 +cd-os-nd 68.1 107.23 SOURCE3 6 2.1966 2.7507 +cc-os-os 66.3 108.47 SOURCE3 2 0.0000 0.0000 +cd-os-os 66.3 108.47 SOURCE3 2 same as cc-os-os +cc-os-ss 59.9 119.59 SOURCE3 1 0.0000 0.0000 +cd-os-ss 59.9 119.59 SOURCE3 1 same as cc-os-ss +cl-os-cl 52.3 110.76 SOURCE3 2 0.0000 0.0000 +cx-os-cx 85.7 61.19 SOURCE3 2 0.0000 0.0000 +cx-os-n 88.4 59.99 SOURCE3 1 0.0000 0.0000 +cx-os-os 90.4 56.52 SOURCE3 2 0.0000 0.0000 +cy-os-cy 67.4 93.40 SOURCE2 2 1.4000 1.4000 +f -os-f 63.9 103.30 SOURCE2 1 0.0000 0.0000 +f -os-os 63.9 109.50 SOURCE2 1 0.0000 0.0000 +i -os-i 58.1 115.67 SOURCE3 1 0.0000 0.0000 +n -os-n 67.2 108.31 SOURCE3 1 0.0000 0.0000 +n2-os-n2 68.8 106.83 SOURCE3 1 0.0000 0.0000 +n3-os-n3 67.8 104.88 SOURCE3 1 0.0000 0.0000 +n4-os-n4 65.7 114.68 SOURCE3 1 0.0000 0.0000 +na-os-na 66.1 109.59 SOURCE3 1 0.0000 0.0000 +na-os-ss 64.7 104.34 SOURCE3 1 0.0000 0.0000 +nc-os-nc 68.2 110.40 SOURCE2 1 0.0000 0.0000 +nd-os-nd 68.2 110.40 SOURCE2 1 same as nc-os-nc +nc-os-ss 63.4 110.97 SOURCE3 1 0.0000 0.0000 +nd-os-ss 63.4 110.97 SOURCE3 1 same as nc-os-ss +nh-os-nh 66.6 108.29 SOURCE3 1 0.0000 0.0000 +no-os-no 64.0 111.86 SOURCE3 1 0.0000 0.0000 +o -os-o 62.8 114.68 SOURCE3 1 0.0000 0.0000 +p2-os-p2 103.6 120.02 SOURCE3 1 0.0000 0.0000 +p2-os-p5 108.3 107.86 SOURCE3 1 0.0000 0.0000 +p3-os-p3 96.2 121.22 SOURCE3 1 0.0000 0.0000 +p3-os-py 105.1 105.58 SOURCE3 1 0.0000 0.0000 +p5-os-p5 99.2 126.25 SOURCE3 1 0.0000 0.0000 +s -os-s 57.0 118.08 SOURCE3 1 0.0000 0.0000 +s4-os-s4 62.1 111.63 SOURCE3 1 0.0000 0.0000 +s6-os-s6 64.8 119.07 SOURCE3 2 0.4318 0.4318 +sh-os-sh 61.2 118.95 SOURCE3 1 0.0000 0.0000 +ss-os-ss 60.8 115.64 SOURCE3 1 0.0000 0.0000 +br-p2-br 40.7 108.60 SOURCE0 1 +br-p2-c2 39.4 102.32 SOURCE3 2 0.0146 0.0146 +br-p2-n2 40.4 103.33 SOURCE3 1 0.0000 0.0000 +br-p2-o 39.4 110.87 SOURCE3 1 0.0000 0.0000 +br-p2-p2 50.2 115.46 SOURCE3 4 6.8089 7.8622 +br-p2-s 40.6 110.52 SOURCE3 1 0.0000 0.0000 +c -p2-c 38.3 90.10 SOURCE0 1 +c -p2-c2 38.9 97.30 SOURCE0 1 +c1-p2-c1 39.2 99.04 SOURCE0 1 +c1-p2-c2 39.8 101.29 SOURCE0 1 +c1-p2-n2 41.4 101.79 SOURCE0 1 +c1-p2-o 41.3 107.62 SOURCE0 1 +c1-p2-p2 53.3 99.54 SOURCE0 1 +c1-p2-s 41.0 105.90 SOURCE0 1 +c2-p2-c2 40.4 104.50 SOURCE0 1 +c2-p2-c3 38.6 101.90 SOURCE3 4 0.0911 0.1132 +c2-p2-ca 38.8 101.95 SOURCE0 1 +c2-p2-cl 35.6 102.72 SOURCE3 2 0.0000 0.0000 +c2-p2-f 41.6 103.47 SOURCE3 2 0.0136 0.0136 +c2-p2-hp 30.1 97.19 SOURCE3 3 0.0204 0.0216 +c2-p2-i 33.9 101.94 SOURCE3 2 0.0368 0.0368 +c2-p2-n 40.9 103.28 SOURCE3 4 2.8675 3.3113 +c2-p2-n2 43.2 99.88 SOURCE0 1 +c2-p2-n3 42.0 101.80 SOURCE0 1 +c2-p2-n4 39.1 98.26 SOURCE3 6 0.1327 0.1522 +c2-p2-na 40.5 103.99 SOURCE3 8 1.4375 1.6834 +c2-p2-nh 41.2 105.17 SOURCE3 8 0.6846 0.8263 +c2-p2-no 41.9 97.97 SOURCE3 3 0.3936 0.4175 +c2-p2-o 41.5 115.16 SOURCE0 1 +c2-p2-oh 42.5 102.89 SOURCE3 3 0.7723 0.8191 +c2-p2-os 43.3 102.12 SOURCE3 4 0.7246 0.8783 +c2-p2-p2 54.7 99.56 SOURCE0 1 +c2-p2-p3 48.1 99.27 SOURCE3 4 1.1367 1.1590 +c2-p2-p4 48.2 96.94 SOURCE0 1 +c2-p2-p5 48.0 97.61 SOURCE0 1 +c2-p2-s 42.2 105.53 SOURCE0 1 +c2-p2-s4 38.3 95.15 SOURCE0 1 +c2-p2-s6 38.3 95.51 SOURCE0 1 +c2-p2-sh 40.2 101.49 SOURCE3 3 0.0053 0.0057 +c2-p2-ss 40.2 101.81 SOURCE3 4 0.5882 0.5883 +c3-p2-c3 37.4 99.30 SOURCE0 1 +c3-p2-n2 40.3 100.82 SOURCE3 1 0.0000 0.0000 +c3-p2-o 40.1 106.72 SOURCE3 1 0.0000 0.0000 +c3-p2-os 40.7 101.34 SOURCE3 1 0.0000 0.0000 +c3-p2-p2 51.8 100.48 SOURCE3 1 0.0000 0.0000 +c3-p2-s 40.0 105.68 SOURCE3 1 0.0000 0.0000 +ca-p2-ca 37.6 99.70 SOURCE0 1 +ca-p2-n 41.7 89.97 SOURCE0 1 +ca-p2-n2 40.5 100.82 SOURCE0 1 +ca-p2-na 41.7 89.21 SOURCE0 1 +ca-p2-o 40.3 106.88 SOURCE0 1 +ca-p2-s 39.8 107.93 SOURCE0 1 +ce-p2-o 40.6 107.44 SOURCE0 1 +cf-p2-o 40.6 107.44 SOURCE0 1 same as ce-p2-o +ce-p2-s 40.6 105.54 SOURCE0 1 +cf-p2-s 40.6 105.54 SOURCE0 1 same as ce-p2-s +cl-p2-cl 32.0 108.70 SOURCE0 1 +cl-p2-n2 36.7 103.38 SOURCE3 1 0.0000 0.0000 +cl-p2-o 36.0 110.57 SOURCE3 1 0.0000 0.0000 +cl-p2-p2 47.8 103.11 SOURCE3 1 0.0000 0.0000 +cl-p2-s 36.6 110.11 SOURCE3 1 0.0000 0.0000 +f -p2-f 42.2 107.10 SOURCE0 1 +f -p2-n2 43.6 103.57 SOURCE3 1 0.0000 0.0000 +f -p2-o 43.8 110.61 SOURCE3 1 0.0000 0.0000 +f -p2-p2 54.5 103.48 SOURCE3 1 0.0000 0.0000 +f -p2-s 41.2 114.71 SOURCE3 2 5.2794 5.2794 +hp-p2-hp 22.8 98.76 SOURCE0 1 +hp-p2-n1 31.1 95.18 SOURCE3 2 1.5708 1.5708 +hp-p2-n2 32.1 95.54 SOURCE3 19 3.3767 4.7352 +hp-p2-ne 31.9 100.10 SOURCE3 14 5.3381 6.1290 +hp-p2-nf 31.9 100.10 SOURCE3 14 same as hp-p2-ne +hp-p2-o 32.0 105.58 SOURCE3 1 0.0000 0.0000 +hp-p2-p2 38.2 101.88 SOURCE3 27 12.2440 12.9535 +hp-p2-p4 32.7 94.51 SOURCE3 1 0.0000 0.0000 +hp-p2-p5 33.7 89.07 SOURCE3 1 0.0000 0.0000 +hp-p2-pe 37.6 97.25 SOURCE3 16 7.5144 8.8916 +hp-p2-pf 37.6 97.25 SOURCE3 16 same as hp-p2-pe +hp-p2-s 30.3 102.52 SOURCE3 1 0.0000 0.0000 +hp-p2-s4 26.3 89.99 SOURCE3 1 0.0000 0.0000 +hp-p2-s6 26.7 88.13 SOURCE3 1 0.0000 0.0000 +i -p2-i 35.8 104.16 SOURCE0 1 +i -p2-n2 34.6 101.77 SOURCE3 1 0.0000 0.0000 +i -p2-o 33.3 109.51 SOURCE3 1 0.0000 0.0000 +i -p2-p2 46.2 102.63 SOURCE3 1 0.0000 0.0000 +i -p2-s 35.2 110.60 SOURCE3 1 0.0000 0.0000 +n -p2-n2 43.6 98.85 SOURCE3 1 0.0000 0.0000 +n -p2-o 43.5 105.08 SOURCE3 1 0.0000 0.0000 +n -p2-p2 54.5 102.12 SOURCE3 1 0.0000 0.0000 +n -p2-s 41.2 112.34 SOURCE3 1 0.0000 0.0000 +n2-p2-n2 45.6 98.00 SOURCE0 1 +n2-p2-n3 44.1 100.42 SOURCE0 1 +n2-p2-n4 41.5 93.42 SOURCE3 1 0.0000 0.0000 +n2-p2-na 42.6 102.03 SOURCE3 1 0.0000 0.0000 +n2-p2-nh 43.7 101.87 SOURCE3 2 0.8491 0.8491 +n2-p2-no 43.6 98.12 SOURCE3 1 0.0000 0.0000 +n2-p2-o 43.5 115.34 SOURCE0 1 +n2-p2-oh 43.0 109.72 SOURCE3 1 0.0000 0.0000 +n2-p2-os 45.4 102.29 SOURCE3 1 0.0000 0.0000 +n2-p2-p3 49.6 99.51 SOURCE3 1 0.0000 0.0000 +n2-p2-p4 48.5 101.73 SOURCE0 1 +n2-p2-p5 50.5 93.68 SOURCE0 1 +n2-p2-s 42.5 112.94 SOURCE0 1 +n2-p2-s4 38.9 97.83 SOURCE0 1 +n2-p2-s6 39.0 98.14 SOURCE0 1 +n2-p2-sh 41.8 100.82 SOURCE3 1 0.0000 0.0000 +n2-p2-ss 41.6 101.76 SOURCE3 1 0.0000 0.0000 +n3-p2-n3 42.1 106.30 SOURCE0 1 +n3-p2-o 44.2 106.83 SOURCE0 1 +n3-p2-p2 55.8 100.58 SOURCE0 1 +n3-p2-s 43.2 105.75 SOURCE0 1 +n4-p2-n4 39.6 88.80 SOURCE0 1 +n4-p2-o 40.7 101.36 SOURCE3 1 0.0000 0.0000 +n4-p2-p2 52.7 96.53 SOURCE3 1 0.0000 0.0000 +n4-p2-s 40.1 104.98 SOURCE3 1 0.0000 0.0000 +na-p2-na 40.2 106.10 SOURCE0 1 +na-p2-o 42.7 107.46 SOURCE3 1 0.0000 0.0000 +na-p2-s 41.8 108.15 SOURCE3 1 0.0000 0.0000 +ne-p2-o 45.7 107.71 SOURCE0 1 +nf-p2-o 45.7 107.71 SOURCE0 1 same as ne-p2-o +ne-p2-s 44.3 105.50 SOURCE0 1 +nf-p2-s 44.3 105.50 SOURCE0 1 same as ne-p2-s +nh-p2-nh 42.3 104.00 SOURCE0 1 +nh-p2-o 43.7 108.11 SOURCE3 2 0.6773 0.6773 +nh-p2-p2 53.8 107.73 SOURCE3 3 2.7661 3.1678 +nh-p2-s 42.3 109.62 SOURCE3 2 1.7725 1.7725 +no-p2-no 42.1 98.20 SOURCE0 1 +no-p2-o 43.4 104.87 SOURCE3 1 0.0000 0.0000 +no-p2-p2 52.7 108.57 SOURCE3 3 7.7424 8.2121 +no-p2-s 41.8 109.06 SOURCE3 2 5.4074 5.4074 +o -p2-o 44.4 119.96 SOURCE0 1 +o -p2-oh 44.3 110.46 SOURCE3 1 0.0000 0.0000 +o -p2-os 45.6 108.81 SOURCE3 1 0.0000 0.0000 +o -p2-p2 54.6 114.23 SOURCE0 1 +o -p2-p3 48.5 106.69 SOURCE3 1 0.0000 0.0000 +o -p2-p4 48.4 104.37 SOURCE0 1 +o -p2-p5 48.4 104.49 SOURCE0 1 +o -p2-pe 46.7 145.96 SOURCE0 1 +o -p2-pf 46.7 145.96 SOURCE0 1 same as o -p2-pe +o -p2-s 42.8 117.42 SOURCE0 1 +o -p2-s4 37.7 106.59 SOURCE0 1 +o -p2-s6 38.1 105.04 SOURCE0 1 +o -p2-sh 40.8 109.60 SOURCE3 1 0.0000 0.0000 +o -p2-ss 40.9 109.60 SOURCE3 1 0.0000 0.0000 +oh-p2-oh 45.0 100.10 SOURCE0 1 +oh-p2-p2 54.7 107.82 SOURCE3 2 2.6708 2.6708 +oh-p2-s 43.1 109.75 SOURCE3 1 0.0000 0.0000 +os-p2-os 47.0 98.30 SOURCE0 1 +os-p2-p2 57.1 101.46 SOURCE3 1 0.0000 0.0000 +os-p2-s 43.9 108.47 SOURCE3 3 1.6089 1.7065 +p2-p2-n2 57.6 97.40 SOURCE0 1 +p2-p2-p3 64.1 101.73 SOURCE3 1 0.0000 0.0000 +p2-p2-p4 63.4 101.98 SOURCE0 1 +p2-p2-p5 64.2 99.33 SOURCE0 1 +p2-p2-s 54.5 111.28 SOURCE0 1 +p2-p2-s4 51.5 95.73 SOURCE0 1 +p2-p2-s6 51.6 95.95 SOURCE0 1 +p2-p2-sh 50.8 113.94 SOURCE3 3 8.0148 8.5009 +p3-p2-p3 59.9 101.00 SOURCE0 1 +p3-p2-s 48.1 113.28 SOURCE3 2 6.7035 6.7035 +p4-p2-s 49.7 103.89 SOURCE0 1 +p5-p2-p5 62.8 89.40 SOURCE0 1 +p5-p2-s 50.4 101.21 SOURCE0 1 +pe-p2-s 54.5 106.35 SOURCE0 1 +pf-p2-s 54.5 106.35 SOURCE0 1 same as pe-p2-s +s -p2-s 44.2 106.60 SOURCE0 1 +s -p2-s4 38.9 105.29 SOURCE0 1 +s -p2-s6 38.7 106.93 SOURCE0 1 +s -p2-sh 40.8 110.73 SOURCE3 2 0.0232 0.0232 +s -p2-ss 40.3 114.14 SOURCE3 4 5.9162 5.9223 +s4-p2-s4 40.0 85.30 SOURCE0 1 +s6-p2-s6 37.4 98.20 SOURCE0 1 +sh-p2-sh 41.3 98.50 SOURCE0 1 +ss-p2-ss 41.6 97.90 SOURCE0 1 +br-p3-br 41.3 103.54 SOURCE3 1 0.0000 0.0000 +br-p3-hp 26.9 96.36 SOURCE3 4 0.6701 0.6701 +c -p3-c 36.5 100.90 SOURCE3 1 0.0000 0.0000 +c -p3-c3 37.6 97.06 SOURCE3 3 1.0833 1.1490 +c -p3-hp 27.1 96.55 SOURCE3 6 0.4924 0.5223 +c -p3-os 43.9 81.32 SOURCE3 1 0.0000 0.0000 +c1-p3-c1 38.5 100.50 SOURCE3 1 0.0000 0.0000 +c1-p3-f 40.7 96.90 SOURCE2 1 0.0000 0.0000 +c1-p3-hp 28.1 97.67 SOURCE3 2 0.0000 0.0000 +c2-p3-c2 37.3 101.77 SOURCE3 3 0.0000 0.0000 +c2-p3-hp 27.6 97.85 SOURCE3 4 0.0000 0.0000 +c3-p3-c3 37.5 99.66 SOURCE3 40 0.8383 0.9854 +c3-p3-ca 37.3 101.94 SOURCE3 2 0.0000 0.0000 +c3-p3-cl 35.7 99.89 SOURCE3 1 0.0000 0.0000 +c3-p3-f 39.7 97.80 SOURCE2 1 0.0000 0.0000 +c3-p3-hp 27.5 97.66 SOURCE3 9 0.2559 0.4096 +c3-p3-n 38.8 101.77 SOURCE3 12 2.2839 2.4449 +c3-p3-n2 39.9 96.55 SOURCE3 2 0.0000 0.0000 +c3-p3-n3 39.3 101.18 SOURCE3 10 1.7890 2.2338 +c3-p3-n4 38.6 96.94 SOURCE3 6 0.4540 0.4815 +c3-p3-na 39.2 100.17 SOURCE3 4 0.0554 0.0554 +c3-p3-nh 38.6 104.50 SOURCE3 2 0.0000 0.0000 +c3-p3-no 39.0 96.98 SOURCE3 2 0.0000 0.0000 +c3-p3-o 39.3 111.67 SOURCE3 28 3.9148 5.3387 +c3-p3-oh 40.6 98.21 SOURCE3 2 0.0000 0.0000 +c3-p3-os 40.2 99.53 SOURCE3 3 1.6667 1.7678 +c3-p3-p3 45.8 100.31 SOURCE3 18 2.0337 2.1836 +c3-p3-p5 45.6 100.90 SOURCE3 10 2.6003 2.7070 +c3-p3-s4 37.9 98.88 SOURCE3 8 5.3873 6.2235 +c3-p3-s6 37.6 101.18 SOURCE3 12 5.5239 6.4536 +c3-p3-sh 37.4 98.71 SOURCE3 2 0.0000 0.0000 +c3-p3-ss 37.4 99.37 SOURCE3 2 0.0000 0.0000 +ca-p3-ca 37.9 99.86 SOURCE3 1 0.0000 0.0000 +ca-p3-hp 27.7 97.50 SOURCE3 2 0.0000 0.0000 +cl-p3-cl 33.9 102.82 SOURCE3 1 0.0000 0.0000 +cl-p3-f 37.0 99.20 SOURCE2 1 0.0000 0.0000 +cl-p3-hp 25.7 96.30 SOURCE3 3 0.5848 0.6203 +cx-p3-hp 27.5 95.20 SOURCE2 1 0.0000 0.0000 +f -p3-f 43.1 97.40 SOURCE2 8 1.3750 1.6636 +f -p3-hp 30.6 96.41 SOURCE3 2 0.0000 0.0000 +f -p3-n3 41.9 100.60 SOURCE2 1 0.0000 0.0000 +f -p3-os 42.4 102.20 SOURCE2 1 0.0000 0.0000 +f -p3-p3 47.1 97.20 SOURCE2 1 0.0000 0.0000 +hp-p3-hp 22.0 95.52 SOURCE3 44 1.2944 2.4200 +hp-p3-i 23.4 96.19 SOURCE3 4 0.6454 0.6454 +hp-p3-n 29.5 95.15 SOURCE3 2 0.0000 0.0000 +hp-p3-n2 29.1 98.28 SOURCE3 10 1.6390 1.8860 +hp-p3-n3 30.1 94.46 SOURCE3 2 0.0000 0.0000 +hp-p3-n4 28.3 93.21 SOURCE3 2 0.0000 0.0000 +hp-p3-na 29.2 97.27 SOURCE3 12 0.7938 0.9318 +hp-p3-nh 30.2 94.10 SOURCE3 2 0.0000 0.0000 +hp-p3-no 28.8 93.06 SOURCE3 2 0.0000 0.0000 +hp-p3-o 32.0 101.02 SOURCE3 2 0.0000 0.0000 +hp-p3-oh 30.7 95.95 SOURCE3 2 0.0000 0.0000 +hp-p3-os 30.4 97.35 SOURCE3 6 2.6706 2.8326 +hp-p3-p2 32.4 99.11 SOURCE3 16 2.7761 4.3022 +hp-p3-p3 32.1 95.52 SOURCE3 4 0.0844 0.0844 +hp-p3-p4 32.0 95.95 SOURCE3 6 0.0461 0.0489 +hp-p3-p5 32.1 95.54 SOURCE3 2 0.0000 0.0000 +hp-p3-s4 26.9 95.49 SOURCE3 2 0.0000 0.0000 +hp-p3-s6 27.4 92.95 SOURCE3 2 0.0000 0.0000 +hp-p3-sh 26.5 94.21 SOURCE3 2 0.0000 0.0000 +hp-p3-ss 26.6 94.61 SOURCE3 2 0.0000 0.0000 +i -p3-i 36.6 105.25 SOURCE3 1 0.0000 0.0000 +n -p3-n 40.0 104.58 SOURCE0 1 +n -p3-o 42.8 104.99 SOURCE3 4 0.0000 0.0000 +n2-p3-n2 40.4 103.46 SOURCE3 1 0.0000 0.0000 +n3-p3-n3 39.3 113.80 SOURCE3 1 0.0000 0.0000 +n3-p3-o 43.0 107.10 SOURCE3 4 0.0000 0.0000 +n3-p3-oh 43.1 98.36 SOURCE0 1 +n4-p3-n4 38.5 100.53 SOURCE3 1 0.0000 0.0000 +na-p3-na 39.9 106.22 SOURCE0 1 +nh-p3-nh 40.1 109.11 SOURCE3 1 0.0000 0.0000 +no-p3-no 39.6 98.33 SOURCE3 1 0.0000 0.0000 +o -p3-o 43.8 122.18 SOURCE3 2 7.8556 7.8556 +o -p3-p3 45.1 116.74 SOURCE3 14 0.5266 0.7525 +o -p3-p5 47.0 107.62 SOURCE3 4 0.0000 0.0000 +o -p3-s4 38.6 110.70 SOURCE3 4 0.7259 0.7259 +o -p3-s6 39.5 106.66 SOURCE3 6 3.2072 3.4017 +oh-p3-oh 42.8 104.48 SOURCE3 1 0.0000 0.0000 +os-p3-os 42.1 106.65 SOURCE3 1 0.0000 0.0000 +p2-p3-p2 59.1 103.58 SOURCE3 1 0.0000 0.0000 +p3-p3-p3 57.0 105.31 SOURCE3 4 3.1059 3.5864 +p4-p3-p4 58.7 99.09 SOURCE0 1 +p5-p3-p5 58.8 99.10 SOURCE3 1 0.0000 0.0000 +s -p3-s 34.1 131.32 SOURCE0 1 +s4-p3-s4 39.1 98.26 SOURCE3 1 0.0000 0.0000 +s6-p3-s6 39.4 97.78 SOURCE3 1 0.0000 0.0000 +sh-p3-sh 36.6 107.58 SOURCE3 1 0.0000 0.0000 +ss-p3-ss 36.5 109.24 SOURCE3 1 0.0000 0.0000 +br-p4-br 41.1 110.41 SOURCE0 1 +br-p4-o 37.8 124.80 SOURCE0 1 +c2-p4-c2 37.1 104.21 SOURCE0 1 +c2-p4-hp 27.7 99.50 SOURCE3 2 0.0000 0.0000 +c2-p4-o 39.4 113.59 SOURCE0 1 +c3-p4-c3 37.2 102.55 SOURCE3 4 0.0192 0.0192 +c3-p4-n 39.0 103.26 SOURCE3 1 0.0000 0.0000 +c3-p4-n2 39.1 103.17 SOURCE0 1 +c3-p4-n3 39.5 102.37 SOURCE3 1 0.0000 0.0000 +c3-p4-n4 37.5 99.57 SOURCE3 1 0.0000 0.0000 +c3-p4-na 37.9 117.67 SOURCE3 5 18.6523 19.0404 +c3-p4-nh 39.3 102.79 SOURCE3 1 0.0000 0.0000 +c3-p4-no 38.2 99.80 SOURCE3 3 0.2028 0.2151 +c3-p4-o 38.8 116.44 SOURCE3 25 1.6284 2.6494 +c3-p4-oh 41.0 98.56 SOURCE3 2 0.4558 0.4558 +c3-p4-os 41.2 98.01 SOURCE3 2 0.0931 0.0931 +c3-p4-p2 44.4 109.27 SOURCE0 1 +c3-p4-p3 45.1 103.53 SOURCE3 1 0.0000 0.0000 +c3-p4-p4 48.1 102.12 SOURCE0 1 +c3-p4-p5 44.6 104.15 SOURCE0 1 +c3-p4-sh 37.4 100.17 SOURCE3 2 0.0815 0.0815 +c3-p4-ss 37.4 101.19 SOURCE0 1 +ca-p4-ca 36.8 107.77 SOURCE0 1 +ca-p4-o 40.0 111.64 SOURCE0 1 +cl-p4-cl 33.8 103.51 SOURCE3 1 0.0000 0.0000 +cl-p4-o 36.0 116.53 SOURCE3 2 0.0000 0.0000 +hp-p4-hp 22.6 99.21 SOURCE3 4 5.1252 6.4572 +hp-p4-o 31.4 109.35 SOURCE3 6 9.0789 10.8284 +hp-p4-p3 31.4 98.96 SOURCE3 4 0.0000 0.0000 +hp-p4-s 24.3 110.24 SOURCE3 4 4.1081 4.1081 +i -p4-i 38.5 113.22 SOURCE3 2 6.7916 6.7916 +i -p4-o 37.7 110.22 SOURCE3 4 9.7726 9.7726 +n -p4-o 41.0 117.99 SOURCE3 1 0.0000 0.0000 +n2-p4-n2 41.5 102.54 SOURCE0 1 +n2-p4-o 40.8 120.28 SOURCE0 1 +n3-p4-o 42.5 113.27 SOURCE3 1 0.0000 0.0000 +n4-p4-o 39.6 107.61 SOURCE3 1 0.0000 0.0000 +na-p4-o 45.2 110.60 SOURCE3 5 1.1626 1.3133 +nh-p4-nh 43.5 95.30 SOURCE3 1 0.0000 0.0000 +nh-p4-o 41.9 115.86 SOURCE3 3 3.0841 3.2712 +no-p4-o 39.4 114.69 SOURCE3 3 0.1008 0.1070 +o -p4-o 45.1 117.22 SOURCE3 6 2.7792 2.7792 +o -p4-oh 42.9 117.39 SOURCE3 4 0.9528 1.0083 +o -p4-os 43.1 116.67 SOURCE3 4 0.6527 0.6923 +o -p4-p2 44.9 121.35 SOURCE0 1 +o -p4-p3 45.6 114.00 SOURCE3 3 0.6282 0.6663 +o -p4-p4 48.8 116.43 SOURCE0 1 +o -p4-p5 46.0 109.76 SOURCE0 1 +o -p4-s 37.3 112.78 SOURCE3 2 0.0000 0.0000 +o -p4-s4 35.8 112.19 SOURCE0 1 +o -p4-s6 35.2 113.89 SOURCE0 1 +o -p4-sh 37.0 118.09 SOURCE0 1 +o -p4-ss 37.5 116.14 SOURCE3 4 0.9499 1.0636 +oh-p4-oh 45.7 95.71 SOURCE3 1 0.0000 0.0000 +os-p4-os 44.7 100.34 SOURCE3 1 0.0000 0.0000 +p2-p4-p2 56.5 110.71 SOURCE0 1 +p3-p4-p3 54.5 114.98 SOURCE3 1 0.0000 0.0000 +p4-p4-p4 61.4 107.38 SOURCE0 1 +p5-p4-p5 55.8 107.78 SOURCE0 1 +s -p4-s 36.5 106.30 SOURCE3 2 25.0119 25.0119 +s4-p4-s4 36.6 96.24 SOURCE0 1 +s6-p4-s6 35.2 102.36 SOURCE0 1 +sh-p4-sh 38.5 98.81 SOURCE3 1 0.0000 0.0000 +ss-p4-ss 37.6 104.41 SOURCE3 1 0.0000 0.0000 +br-p5-br 42.0 103.38 SOURCE3 1 0.0000 0.0000 +br-p5-o 39.0 114.65 SOURCE3 3 1.0286 1.0910 +br-p5-oh 40.9 102.92 SOURCE3 4 0.5468 0.5468 +c -p5-c 36.2 104.16 SOURCE0 1 +c -p5-o 38.7 113.88 SOURCE0 1 +c -p5-oh 39.9 102.12 SOURCE0 1 +c1-p5-c1 38.8 102.89 SOURCE3 1 0.0000 0.0000 +c1-p5-o 40.3 115.77 SOURCE3 2 0.0000 0.0000 +c1-p5-oh 41.4 102.79 SOURCE3 2 0.0000 0.0000 +c2-p5-c2 36.8 106.56 SOURCE0 1 +c2-p5-o 39.4 114.81 SOURCE0 1 +c2-p5-oh 40.7 101.69 SOURCE0 1 +c2-p5-os 40.6 103.34 SOURCE0 1 +c3-p5-c3 37.0 106.23 SOURCE3 14 2.4917 2.6389 +c3-p5-hp 26.9 104.49 SOURCE3 1 0.0000 0.0000 +c3-p5-n3 40.0 102.76 SOURCE3 1 0.0000 0.0000 +c3-p5-o 39.9 112.50 SOURCE3 23 4.1385 4.4203 +c3-p5-oh 40.8 101.56 SOURCE3 17 1.4803 2.1803 +c3-p5-os 40.6 103.83 SOURCE3 4 2.0564 2.3806 +c3-p5-p4 44.3 106.27 SOURCE0 1 +c3-p5-s 37.5 113.40 SOURCE3 4 1.7378 2.0067 +c3-p5-ss 37.0 103.76 SOURCE3 1 0.0000 0.0000 +ca-p5-ca 37.1 107.53 SOURCE0 1 +ca-p5-o 39.9 113.98 SOURCE0 1 +ca-p5-oh 41.0 101.77 SOURCE0 1 +ca-p5-os 40.9 103.75 SOURCE0 1 +cl-p5-cl 33.8 103.70 SOURCE2 1 0.0000 0.0000 +cl-p5-o 36.3 115.32 SOURCE3 2 0.0000 0.0000 +cl-p5-oh 37.9 102.44 SOURCE3 2 0.0000 0.0000 +f -p5-f 42.5 99.96 SOURCE2 4 0.7600 0.9197 +f -p5-o 42.3 116.75 SOURCE3 2 0.0000 0.0000 +f -p5-oh 43.3 101.98 SOURCE3 2 0.0000 0.0000 +f -p5-s 38.1 117.40 SOURCE2 1 0.0000 0.0000 +ho-p5-os 7.9 102.31 SOURCE0 1 +hp-p5-hp 21.4 101.09 SOURCE3 4 1.1290 1.3036 +hp-p5-o 30.2 116.58 SOURCE3 7 1.0523 1.3282 +hp-p5-oh 30.6 101.45 SOURCE3 5 0.7264 0.9084 +hp-p5-s 26.0 119.20 SOURCE2 1 0.0000 0.0000 +i -p5-i 35.9 107.17 SOURCE3 1 0.0000 0.0000 +i -p5-o 33.0 115.93 SOURCE3 3 0.0392 0.0415 +i -p5-oh 35.4 102.26 SOURCE3 4 1.9577 1.9577 +n -p5-n 41.7 103.09 SOURCE3 1 0.0000 0.0000 +n -p5-o 42.1 115.26 SOURCE3 4 1.4228 1.6532 +n -p5-oh 43.1 102.44 SOURCE3 4 0.0999 0.0999 +n -p5-os 43.8 100.48 SOURCE3 2 0.0000 0.0000 +n2-p5-n2 44.0 106.34 SOURCE0 1 +n2-p5-o 44.3 113.53 SOURCE0 1 +n2-p5-oh 44.7 102.40 SOURCE0 1 +n3-p5-n3 43.8 99.11 SOURCE3 1 0.0000 0.0000 +n3-p5-o 43.2 113.54 SOURCE3 7 5.0248 5.6747 +n3-p5-oh 43.4 104.18 SOURCE3 6 0.4123 0.4373 +n3-p5-os 44.9 98.88 SOURCE3 2 0.0000 0.0000 +n4-p5-n4 39.2 102.20 SOURCE3 1 0.0000 0.0000 +n4-p5-o 41.1 109.78 SOURCE3 5 2.6856 2.7519 +n4-p5-oh 42.2 98.48 SOURCE3 6 0.3869 0.4104 +n4-p5-os 43.3 94.55 SOURCE3 2 0.0000 0.0000 +na-p5-na 40.6 108.57 SOURCE3 1 0.0000 0.0000 +na-p5-o 42.4 113.43 SOURCE3 11 0.7963 0.8968 +na-p5-oh 43.1 102.07 SOURCE3 16 1.2552 1.4144 +na-p5-os 43.2 103.06 SOURCE3 4 0.7463 0.7463 +nh-p5-nh 43.5 99.51 SOURCE3 1 0.0000 0.0000 +nh-p5-o 42.1 118.91 SOURCE3 3 1.2480 1.3237 +nh-p5-oh 43.4 103.81 SOURCE3 2 0.0000 0.0000 +nh-p5-os 44.4 100.51 SOURCE3 2 0.0000 0.0000 +no-p5-no 40.4 95.68 SOURCE3 1 0.0000 0.0000 +no-p5-o 40.5 112.75 SOURCE3 4 3.3675 3.3684 +no-p5-oh 41.6 101.35 SOURCE3 2 0.0000 0.0000 +no-p5-os 41.7 101.70 SOURCE3 4 0.0565 0.0565 +o -p5-o 46.0 115.80 SOURCE3 17 4.6921 5.7902 +o -p5-oh 43.8 115.03 SOURCE3 86 3.5330 4.9414 +o -p5-os 44.0 116.09 SOURCE3 35 2.3321 3.2062 +o -p5-p2 46.2 114.60 SOURCE0 1 +o -p5-p3 45.4 115.48 SOURCE3 9 1.7451 2.1084 +o -p5-p4 45.1 114.66 SOURCE0 1 +o -p5-p5 49.1 113.44 SOURCE0 1 +o -p5-s 40.5 116.94 SOURCE3 3 2.7818 2.9506 +o -p5-s4 39.6 110.23 SOURCE0 1 +o -p5-s6 39.3 111.75 SOURCE0 1 +o -p5-sh 38.1 114.56 SOURCE3 3 1.6636 1.7645 +o -p5-ss 38.0 112.46 SOURCE3 6 2.2289 2.7392 +oh-p5-oh 44.6 102.45 SOURCE3 39 1.8849 2.4223 +oh-p5-os 44.9 102.37 SOURCE3 8 1.0873 1.5063 +oh-p5-p2 48.2 103.53 SOURCE0 1 +oh-p5-p3 47.5 103.83 SOURCE3 13 0.4174 0.4303 +oh-p5-p4 47.6 101.79 SOURCE0 1 +oh-p5-p5 51.4 100.45 SOURCE0 1 +oh-p5-s 42.2 102.88 SOURCE3 3 1.5127 1.6044 +oh-p5-s4 40.3 103.24 SOURCE0 1 +oh-p5-s6 40.7 101.48 SOURCE0 1 +oh-p5-sh 40.0 101.41 SOURCE3 2 0.0000 0.0000 +oh-p5-ss 39.0 104.33 SOURCE3 6 1.8962 2.0112 +os-p5-os 45.2 102.46 SOURCE3 16 2.7156 3.4477 +os-p5-p3 47.7 103.67 SOURCE3 2 0.0000 0.0000 +os-p5-p5 50.6 104.48 SOURCE0 1 +os-p5-s4 40.6 102.52 SOURCE0 1 +os-p5-s6 40.7 101.89 SOURCE0 1 +os-p5-sh 39.5 104.59 SOURCE3 2 0.0000 0.0000 +os-p5-ss 39.9 100.24 SOURCE3 3 5.9143 6.2730 +p2-p5-p2 57.4 107.14 SOURCE0 1 +p3-p5-p3 57.0 105.23 SOURCE3 3 4.8106 5.1024 +p4-p5-p4 57.4 101.62 SOURCE0 1 +p5-p5-p5 59.4 112.72 SOURCE0 1 +s -p5-s 39.4 114.13 SOURCE3 1 0.0000 0.0000 +s6-p5-s6 38.6 105.18 SOURCE0 1 +sh-p5-sh 38.0 104.56 SOURCE3 1 0.0000 0.0000 +sh-p5-ss 37.3 107.13 SOURCE0 1 +ss-p5-ss 36.6 109.61 SOURCE3 1 0.0000 0.0000 +cd-pc-n 42.8 90.80 SOURCE3 3 2.2084 2.3423 +cc-pd-n 42.8 90.80 SOURCE3 3 same as cd-pc-n +cd-pc-na 43.0 90.18 SOURCE3 81 2.4347 2.7619 +cc-pd-na 43.0 90.18 SOURCE3 81 same as cd-pc-na +c -pe-c2 38.6 97.30 SOURCE3 3 0.0316 0.0335 +c -pf-c2 38.6 97.30 SOURCE3 3 same as c -pe-c2 +c2-pe-ca 38.8 101.44 SOURCE3 3 0.6764 0.7177 +c2-pf-ca 38.8 101.44 SOURCE3 3 same as c2-pe-ca +c2-pe-ce 38.7 103.01 SOURCE3 4 1.4470 1.4470 +c2-pf-cf 38.7 103.01 SOURCE3 4 same as c2-pe-ce +c2-pe-cg 40.8 104.03 SOURCE3 3 3.6524 3.8740 +c2-pf-ch 40.8 104.03 SOURCE3 3 same as c2-pe-cg +c2-pe-n2 44.9 94.14 SOURCE0 1 +c2-pf-n2 44.9 94.14 SOURCE0 1 same as c2-pe-n2 +c2-pe-ne 41.8 98.70 SOURCE3 12 3.8876 5.3383 +c2-pf-nf 41.8 98.70 SOURCE3 12 same as c2-pe-ne +c2-pe-o 41.1 115.16 SOURCE3 2 0.0149 0.0149 +c2-pf-o 41.1 115.16 SOURCE3 2 same as c2-pe-o +c2-pe-p2 50.9 107.82 SOURCE0 1 +c2-pf-p2 50.9 107.82 SOURCE0 1 same as c2-pe-p2 +c2-pe-pe 48.2 102.99 SOURCE3 9 7.0590 8.2860 +c2-pf-pf 48.2 102.99 SOURCE3 9 same as c2-pe-pe +c2-pe-px 51.1 97.37 SOURCE3 4 0.5674 0.6655 +c2-pf-px 51.1 97.37 SOURCE3 4 same as c2-pe-px +c2-pe-py 50.9 96.71 SOURCE3 4 0.9336 1.2755 +c2-pf-py 50.9 96.71 SOURCE3 4 same as c2-pe-py +c2-pe-s 41.1 111.16 SOURCE3 2 0.0000 0.0000 +c2-pf-s 41.1 111.16 SOURCE3 2 same as c2-pe-s +c2-pe-sx 38.5 95.11 SOURCE3 4 0.2597 0.2676 +c2-pf-sx 38.5 95.11 SOURCE3 4 same as c2-pe-sx +c2-pe-sy 37.8 95.56 SOURCE3 2 0.0462 0.0462 +c2-pf-sy 37.8 95.56 SOURCE3 2 same as c2-pe-sy +ca-pe-n2 41.0 102.03 SOURCE3 1 0.0000 0.0000 +ca-pf-n2 41.0 102.03 SOURCE3 1 same as ca-pe-n2 +ca-pe-o 40.4 106.88 SOURCE3 2 0.0018 0.0018 +ca-pf-o 40.4 106.88 SOURCE3 2 same as ca-pe-o +ca-pe-p2 51.0 100.79 SOURCE3 1 0.0000 0.0000 +ca-pf-p2 51.0 100.79 SOURCE3 1 same as ca-pe-p2 +ca-pe-pf 48.4 99.70 SOURCE3 2 0.0000 0.0000 +ca-pf-pe 48.4 99.70 SOURCE3 2 0.0000 0.0000 +ca-pe-s 40.1 107.93 SOURCE3 1 0.0000 0.0000 +ca-pf-s 40.1 107.93 SOURCE3 1 same as ca-pe-s +ce-pe-n2 41.4 100.55 SOURCE3 1 0.0000 0.0000 +cf-pf-n2 41.4 100.55 SOURCE3 1 same as ce-pe-n2 +ce-pe-o 40.5 107.44 SOURCE3 1 0.0000 0.0000 +cf-pf-o 40.5 107.44 SOURCE3 1 same as ce-pe-o +ce-pe-p2 51.4 99.56 SOURCE3 1 0.0000 0.0000 +cf-pf-p2 51.4 99.56 SOURCE3 1 same as ce-pe-p2 +ce-pe-s 40.7 105.54 SOURCE3 1 0.0000 0.0000 +cf-pf-s 40.7 105.54 SOURCE3 1 same as ce-pe-s +cg-pe-n2 44.3 101.79 SOURCE3 1 0.0000 0.0000 +ch-pf-n2 44.3 101.79 SOURCE3 1 same as cg-pe-n2 +cg-pe-o 43.6 107.62 SOURCE3 1 0.0000 0.0000 +ch-pf-o 43.6 107.62 SOURCE3 1 same as cg-pe-o +cg-pe-p2 52.5 104.68 SOURCE3 2 5.1435 5.1435 +ch-pf-p2 52.5 104.68 SOURCE3 2 same as cg-pe-p2 +cg-pe-s 42.3 108.60 SOURCE3 4 2.6981 2.6981 +ch-pf-s 42.3 108.60 SOURCE3 4 same as cg-pe-s +n2-pe-n2 45.3 108.14 SOURCE0 1 +n2-pf-n2 45.3 108.14 SOURCE0 1 same as n2-pe-n2 +n2-pe-ne 42.9 106.80 SOURCE3 6 3.8963 4.5981 +n2-pf-nf 42.9 106.80 SOURCE3 6 same as n2-pe-ne +n2-pe-o 44.3 115.39 SOURCE3 1 0.0000 0.0000 +n2-pf-o 44.3 115.39 SOURCE3 1 same as n2-pe-o +n2-pe-p2 52.9 111.60 SOURCE0 1 +n2-pf-p2 52.9 111.60 SOURCE0 1 same as n2-pe-p2 +n2-pe-pe 48.7 109.40 SOURCE3 1 0.0000 0.0000 +n2-pf-pf 48.7 109.40 SOURCE3 1 same as n2-pe-pe +n2-pe-px 50.3 110.30 SOURCE3 3 5.7085 6.0548 +n2-pf-px 50.3 110.30 SOURCE3 3 same as n2-pe-px +n2-pe-py 54.1 93.68 SOURCE3 1 0.0000 0.0000 +n2-pf-py 54.1 93.68 SOURCE3 1 same as n2-pe-py +n2-pe-s 42.9 114.84 SOURCE3 3 3.4424 3.6512 +n2-pf-s 42.9 114.84 SOURCE3 3 same as n2-pe-s +n2-pe-sx 39.4 97.83 SOURCE3 1 0.0000 0.0000 +n2-pf-sx 39.4 97.83 SOURCE3 1 same as n2-pe-sx +n2-pe-sy 38.6 98.14 SOURCE3 1 0.0000 0.0000 +n2-pf-sy 38.6 98.14 SOURCE3 1 same as n2-pe-sy +ne-pe-o 42.7 110.24 SOURCE3 3 3.3676 3.8478 +nf-pf-o 42.7 110.24 SOURCE3 3 same as ne-pe-o +ne-pe-p2 52.8 104.48 SOURCE3 2 7.1207 7.1207 +nf-pf-p2 52.8 104.48 SOURCE3 2 same as ne-pe-p2 +ne-pe-s 42.2 109.19 SOURCE3 5 2.9509 3.6708 +nf-pf-s 42.2 109.19 SOURCE3 5 same as ne-pe-s +o -pe-o 44.0 119.96 SOURCE3 1 0.0000 0.0000 +o -pf-o 44.0 119.96 SOURCE3 1 same as o -pe-o +o -pe-p2 52.7 114.23 SOURCE3 1 0.0000 0.0000 +o -pf-p2 52.7 114.23 SOURCE3 1 same as o -pe-p2 +o -pe-pe 42.5 145.96 SOURCE3 1 0.0000 0.0000 +o -pf-pf 42.5 145.96 SOURCE3 1 same as o -pe-pe +o -pe-px 52.1 104.37 SOURCE3 1 0.0000 0.0000 +o -pf-px 52.1 104.37 SOURCE3 1 same as o -pe-px +o -pe-py 51.6 104.49 SOURCE3 1 0.0000 0.0000 +o -pf-py 51.6 104.49 SOURCE3 1 same as o -pe-py +o -pe-s 42.9 117.42 SOURCE3 2 0.0426 0.0426 +o -pf-s 42.9 117.42 SOURCE3 2 same as o -pe-s +o -pe-sx 38.0 106.59 SOURCE3 1 0.0000 0.0000 +o -pf-sx 38.0 106.59 SOURCE3 1 same as o -pe-sx +o -pe-sy 37.6 105.04 SOURCE3 1 0.0000 0.0000 +o -pf-sy 37.6 105.04 SOURCE3 1 same as o -pe-sy +p2-pe-pe 65.6 98.24 SOURCE3 1 0.0000 0.0000 +p2-pf-pf 65.6 98.24 SOURCE3 1 same as p2-pe-pe +p2-pe-px 64.1 108.28 SOURCE3 2 6.2959 6.2959 +p2-pf-px 64.1 108.28 SOURCE3 2 same as p2-pe-px +p2-pe-py 63.0 110.87 SOURCE3 3 7.6976 8.1645 +p2-pf-py 63.0 110.87 SOURCE3 3 same as p2-pe-py +p2-pe-s 53.4 111.28 SOURCE3 1 0.0000 0.0000 +p2-pf-s 53.4 111.28 SOURCE3 1 same as p2-pe-s +p2-pe-sx 51.3 95.73 SOURCE3 1 0.0000 0.0000 +p2-pf-sx 51.3 95.73 SOURCE3 1 same as p2-pe-sx +p2-pe-sy 50.5 95.95 SOURCE3 1 0.0000 0.0000 +p2-pf-sy 50.5 95.95 SOURCE3 1 same as p2-pe-sy +pe-pe-s 50.4 107.91 SOURCE3 2 1.5577 1.5577 +pf-pf-s 50.4 107.91 SOURCE3 2 same as pe-pe-s +px-pe-s 52.0 107.62 SOURCE3 2 3.7266 3.7266 +px-pf-s 52.0 107.62 SOURCE3 2 same as px-pe-s +py-pe-s 51.4 108.73 SOURCE3 3 5.0158 5.3201 +py-pf-s 51.4 108.73 SOURCE3 3 same as py-pe-s +s -pe-s 34.4 178.44 SOURCE3 1 0.0000 0.0000 +s -pf-s 34.4 178.44 SOURCE3 1 same as s -pe-s +s -pe-sx 38.7 108.32 SOURCE3 2 3.0318 3.0318 +s -pf-sx 38.7 108.32 SOURCE3 2 same as s -pe-sx +s -pe-sy 38.4 106.93 SOURCE3 1 0.0000 0.0000 +s -pf-sy 38.4 106.93 SOURCE3 1 same as s -pe-sy +c -px-c3 36.7 101.72 SOURCE3 1 0.0000 0.0000 +c -px-o 38.0 114.47 SOURCE3 1 0.0000 0.0000 +c3-px-ca 37.0 104.79 SOURCE3 1 0.0000 0.0000 +c3-px-ce 37.0 104.86 SOURCE3 4 0.5282 0.6354 +c3-px-cf 37.0 104.86 SOURCE3 4 same as c3-px-ce +c3-px-ne 39.5 102.46 SOURCE3 7 1.2108 1.8685 +c3-px-nf 39.5 102.46 SOURCE3 7 same as c3-px-ne +c3-px-o 39.4 113.68 SOURCE3 28 3.8637 4.8990 +c3-px-pe 47.8 105.73 SOURCE3 10 3.6317 4.4059 +c3-px-pf 47.8 105.73 SOURCE3 10 same as c3-px-pe +c3-px-py 45.5 103.11 SOURCE3 3 0.8183 0.8680 +c3-px-sx 36.1 99.55 SOURCE3 1 0.0000 0.0000 +c3-px-sy 35.3 103.41 SOURCE3 1 0.0000 0.0000 +ca-px-ca 37.1 104.15 SOURCE3 2 3.6168 3.6168 +ca-px-o 40.5 107.50 SOURCE3 5 5.5918 5.7355 +ce-px-ce 37.1 104.21 SOURCE3 1 0.0000 0.0000 +cf-px-cf 37.1 104.21 SOURCE3 1 same as ce-px-ce +ce-px-o 39.4 113.79 SOURCE3 6 0.3605 0.3877 +cf-px-o 39.4 113.79 SOURCE3 6 same as ce-px-o +ne-px-ne 41.9 103.22 SOURCE3 2 0.6807 0.6807 +nf-px-nf 41.9 103.22 SOURCE3 2 same as ne-px-ne +ne-px-o 42.3 114.13 SOURCE3 11 6.5928 8.9737 +nf-px-o 42.3 114.13 SOURCE3 11 same as ne-px-o +o -px-pe 49.4 116.50 SOURCE3 12 5.9082 8.2925 +o -px-pf 49.4 116.50 SOURCE3 12 same as o -px-pe +o -px-py 45.9 114.20 SOURCE3 5 1.2921 1.7165 +o -px-sx 35.8 112.81 SOURCE3 3 0.8296 0.8799 +o -px-sy 35.6 113.54 SOURCE3 3 0.4723 0.5010 +pe-px-pe 61.4 110.71 SOURCE3 1 0.0000 0.0000 +pf-px-pf 61.4 110.71 SOURCE3 1 same as pe-px-pe +py-px-py 56.7 107.78 SOURCE3 1 0.0000 0.0000 +sx-px-sx 36.8 96.24 SOURCE3 1 0.0000 0.0000 +sy-px-sy 35.5 102.36 SOURCE3 1 0.0000 0.0000 +c -py-c 36.2 104.20 SOURCE3 1 0.0000 0.0000 +c -py-c3 35.7 110.36 SOURCE3 1 0.0000 0.0000 +c -py-o 38.5 115.25 SOURCE3 6 1.8195 2.6519 +c -py-oh 40.0 102.14 SOURCE3 6 1.0044 1.0654 +c -py-os 41.3 95.74 SOURCE3 3 8.5794 9.0999 +c3-py-n4 37.3 103.83 SOURCE3 4 0.0000 0.0000 +c3-py-na 38.8 106.89 SOURCE3 2 0.0000 0.0000 +c3-py-o 38.9 117.87 SOURCE3 13 2.2138 2.3554 +c3-py-oh 41.2 100.16 SOURCE3 2 0.0000 0.0000 +c3-py-os 40.2 105.39 SOURCE3 1 0.0000 0.0000 +c3-py-px 44.9 106.27 SOURCE3 2 0.0000 0.0000 +c3-py-py 43.5 113.97 SOURCE3 10 1.4783 1.6346 +c3-py-sx 34.7 106.36 SOURCE3 4 0.0000 0.0000 +ca-py-ca 37.0 107.55 SOURCE3 1 0.0000 0.0000 +ca-py-o 39.8 113.98 SOURCE3 3 0.5006 0.5309 +ca-py-oh 41.1 101.78 SOURCE3 2 0.0000 0.0000 +ca-py-os 40.7 103.75 SOURCE3 2 0.0000 0.0000 +ce-py-ce 37.3 106.54 SOURCE3 1 0.0000 0.0000 +cf-py-cf 37.3 106.54 SOURCE3 1 same as ce-py-ce +ce-py-o 40.2 112.16 SOURCE3 5 3.1814 3.2594 +cf-py-o 40.2 112.16 SOURCE3 5 same as ce-py-o +ce-py-oh 40.6 104.77 SOURCE3 6 2.0602 2.1852 +cf-py-oh 40.6 104.77 SOURCE3 6 same as ce-py-oh +ce-py-os 40.8 103.34 SOURCE3 2 0.0000 0.0000 +cf-py-os 40.8 103.34 SOURCE3 2 same as ce-py-os +n4-py-o 38.8 115.58 SOURCE3 4 0.0000 0.0000 +n4-py-py 63.2 55.10 SOURCE3 4 0.0000 0.0000 +na-py-o 40.8 122.40 SOURCE3 2 0.0000 0.0000 +na-py-py 67.7 50.88 SOURCE3 2 0.0000 0.0000 +ne-py-ne 40.9 106.29 SOURCE3 1 0.0000 0.0000 +nf-py-nf 40.9 106.29 SOURCE3 1 same as ne-py-ne +ne-py-o 42.3 113.21 SOURCE3 15 3.5046 3.8894 +nf-py-o 42.3 113.21 SOURCE3 15 same as ne-py-o +ne-py-oh 42.6 104.70 SOURCE3 26 2.5109 2.7513 +nf-py-oh 42.6 104.70 SOURCE3 26 same as ne-py-oh +ne-py-os 43.3 101.33 SOURCE3 2 0.0000 0.0000 +nf-py-os 43.3 101.33 SOURCE3 2 same as ne-py-os +o -py-oh 43.7 116.14 SOURCE3 79 1.6546 2.1455 +o -py-os 43.6 116.79 SOURCE3 17 1.1002 1.3534 +o -py-pe 49.5 114.56 SOURCE3 12 2.8971 3.6114 +o -py-pf 49.5 114.56 SOURCE3 12 same as o -py-pe +o -py-px 46.5 111.37 SOURCE3 5 0.3464 0.3803 +o -py-py 45.0 120.43 SOURCE3 16 5.2423 6.0629 +o -py-sx 34.7 118.56 SOURCE3 7 6.2302 6.2976 +o -py-sy 37.0 111.71 SOURCE3 5 1.0701 1.1937 +oh-py-oh 45.1 101.78 SOURCE3 35 1.6164 2.2937 +oh-py-pe 51.0 104.84 SOURCE3 22 1.8517 2.0337 +oh-py-pf 51.0 104.84 SOURCE3 22 same as oh-py-pe +oh-py-px 47.7 104.30 SOURCE3 8 1.0656 1.2772 +oh-py-py 48.9 100.45 SOURCE3 6 0.0000 0.0000 +oh-py-sx 37.4 100.94 SOURCE3 4 0.0000 0.0000 +oh-py-sy 38.5 101.47 SOURCE3 6 0.2348 0.2490 +os-py-os 45.1 101.25 SOURCE3 8 1.4909 2.0860 +os-py-py 47.9 104.48 SOURCE3 4 0.0000 0.0000 +os-py-sx 36.9 103.86 SOURCE3 2 0.0000 0.0000 +os-py-sy 38.4 102.12 SOURCE3 2 0.0000 0.0000 +pe-py-pe 61.8 107.14 SOURCE3 1 0.0000 0.0000 +pf-py-pf 61.8 107.14 SOURCE3 1 same as pe-py-pe +py-py-py 55.8 112.70 SOURCE3 1 0.0000 0.0000 +py-py-sx 58.7 61.54 SOURCE3 4 0.0000 0.0000 +sy-py-sy 36.1 105.17 SOURCE3 1 0.0000 0.0000 +c1-s2-o 65.8 117.25 SOURCE3 1 0.0000 0.0000 +c2-s2-n2 68.7 110.84 SOURCE3 1 0.0000 0.0000 +c2-s2-o 66.2 114.70 SOURCE2 1 0.0000 0.0000 +cl-s2-n1 53.4 117.70 SOURCE2 1 0.0000 0.0000 +f -s2-n1 66.1 116.90 SOURCE2 1 0.0000 0.0000 +n2-s2-o 67.9 121.20 SOURCE2 2 0.8000 0.8000 +o -s2-o 68.0 116.17 SOURCE3 1 0.0000 0.0000 +o -s2-s 63.8 118.30 SOURCE2 1 0.0000 0.0000 +s -s2-s 63.5 115.04 SOURCE3 1 0.0000 0.0000 +br-s4-br 64.6 98.02 SOURCE0 1 +br-s4-c3 62.2 92.98 SOURCE3 1 0.0000 0.0000 +br-s4-o 59.2 112.07 SOURCE3 1 0.0000 0.0000 +c -s4-c 63.3 86.83 SOURCE0 1 +c -s4-c3 61.5 95.07 SOURCE0 1 +c -s4-o 64.0 106.17 SOURCE0 1 +c1-s4-c1 65.4 93.55 SOURCE3 1 0.0000 0.0000 +c1-s4-o 66.0 110.36 SOURCE3 2 0.0000 0.0000 +c2-s4-c2 62.0 102.29 SOURCE0 1 +c2-s4-c3 63.5 94.95 SOURCE0 1 +c2-s4-o 66.6 107.09 SOURCE0 1 +c3-s4-c3 62.1 96.82 SOURCE3 11 1.3798 1.5580 +c3-s4-ca 63.0 95.00 SOURCE0 1 +c3-s4-f 66.3 91.70 SOURCE3 1 0.0000 0.0000 +c3-s4-hs 46.5 90.60 SOURCE3 1 0.0000 0.0000 +c3-s4-i 52.9 90.53 SOURCE3 1 0.0000 0.0000 +c3-s4-n 64.3 96.07 SOURCE3 4 0.8172 1.0354 +c3-s4-n2 69.1 90.59 SOURCE0 1 +c3-s4-n3 65.2 94.49 SOURCE3 4 1.5239 1.5570 +c3-s4-n4 62.0 92.47 SOURCE3 1 0.0000 0.0000 +c3-s4-na 65.1 93.07 SOURCE3 10 1.5730 1.8813 +c3-s4-nh 64.5 97.08 SOURCE3 1 0.0000 0.0000 +c3-s4-no 62.5 89.53 SOURCE3 1 0.0000 0.0000 +c3-s4-o 65.6 106.21 SOURCE3 60 1.3147 2.0426 +c3-s4-oh 67.3 93.88 SOURCE3 1 0.0000 0.0000 +c3-s4-os 68.2 90.06 SOURCE3 4 0.3752 0.4484 +c3-s4-p2 76.4 94.37 SOURCE0 1 +c3-s4-p3 78.2 96.54 SOURCE3 4 1.1521 1.3634 +c3-s4-p4 73.7 97.40 SOURCE0 1 +c3-s4-p5 78.3 99.18 SOURCE0 1 +c3-s4-s 61.3 98.72 SOURCE3 2 0.0185 0.0185 +c3-s4-s4 64.3 89.50 SOURCE0 1 +c3-s4-s6 61.6 97.48 SOURCE0 1 +c3-s4-sh 60.7 94.66 SOURCE3 1 0.0000 0.0000 +c3-s4-ss 60.6 95.31 SOURCE3 3 1.3294 1.4101 +ca-s4-ca 63.3 95.21 SOURCE0 1 +ca-s4-o 66.0 106.63 SOURCE0 1 +cl-s4-cl 53.9 97.68 SOURCE3 1 0.0000 0.0000 +cl-s4-o 58.1 108.34 SOURCE3 2 0.0000 0.0000 +cx-s4-cx 86.7 48.80 SOURCE2 1 0.0000 0.0000 +cx-s4-o 64.1 110.00 SOURCE2 1 0.0000 0.0000 +f -s4-f 70.0 92.71 SOURCE2 3 0.1400 0.1490 +f -s4-o 70.1 106.81 SOURCE2 2 0.0100 0.0100 +f -s4-s 59.8 107.50 SOURCE2 1 0.0000 0.0000 +hn-s4-hs 10.2 86.99 SOURCE0 1 +hs-s4-hs 37.8 87.00 SOURCE3 2 0.0202 0.0202 +hs-s4-o 49.8 110.27 SOURCE3 5 0.1523 0.1908 +i -s4-i 54.4 97.29 SOURCE0 1 +i -s4-o 47.3 113.91 SOURCE3 1 0.0000 0.0000 +n -s4-n 68.0 91.30 SOURCE0 1 +n -s4-o 68.1 105.70 SOURCE3 4 1.5958 1.6857 +n2-s4-n2 75.8 90.17 SOURCE0 1 +n2-s4-o 72.1 107.57 SOURCE0 1 +n3-s4-n3 68.9 91.19 SOURCE3 1 0.0000 0.0000 +n3-s4-o 67.6 109.07 SOURCE3 6 1.7576 2.3605 +n4-s4-n4 60.4 94.61 SOURCE3 1 0.0000 0.0000 +n4-s4-o 63.2 104.91 SOURCE3 3 0.4120 0.4370 +na-s4-na 63.6 103.10 SOURCE0 1 +na-s4-o 66.5 109.75 SOURCE3 10 2.2612 2.6919 +nh-s4-nh 69.0 92.24 SOURCE3 1 0.0000 0.0000 +nh-s4-o 68.4 107.54 SOURCE3 3 0.0378 0.0401 +no-s4-no 63.6 83.40 SOURCE3 1 0.0000 0.0000 +no-s4-o 62.9 103.58 SOURCE3 3 1.4245 1.5109 +o -s4-o 74.4 110.61 SOURCE3 5 3.5677 3.6413 +o -s4-oh 71.3 106.38 SOURCE3 3 0.9318 0.9883 +o -s4-os 69.7 109.02 SOURCE3 8 1.3833 1.5005 +o -s4-p2 76.2 106.77 SOURCE0 1 +o -s4-p3 79.8 106.51 SOURCE3 8 2.6099 4.0943 +o -s4-p4 75.4 103.36 SOURCE0 1 +o -s4-p5 85.3 96.95 SOURCE0 1 +o -s4-s 61.7 112.22 SOURCE3 4 2.8682 2.8682 +o -s4-s4 63.8 104.55 SOURCE0 1 +o -s4-s6 64.3 102.84 SOURCE0 1 +o -s4-sh 60.6 107.51 SOURCE3 3 0.7081 0.7511 +o -s4-ss 60.1 109.49 SOURCE3 5 1.4035 1.8509 +oh-s4-oh 70.1 100.34 SOURCE0 1 +os-s4-os 71.3 93.68 SOURCE3 2 2.4166 2.4166 +p2-s4-p2 98.2 92.62 SOURCE0 1 +p3-s4-p3 101.4 95.71 SOURCE3 2 1.2239 1.2239 +p5-s4-p5 104.7 93.86 SOURCE0 1 +s -s4-s 59.9 108.08 SOURCE3 1 0.0000 0.0000 +s4-s4-s4 65.4 90.17 SOURCE0 1 +s4-s4-s6 65.4 90.17 SOURCE0 1 +s6-s4-s6 64.2 93.52 SOURCE0 1 +sh-s4-sh 58.8 102.76 SOURCE3 1 0.0000 0.0000 +sh-s4-ss 58.9 102.64 SOURCE0 1 +ss-s4-ss 61.1 95.47 SOURCE3 1 0.0000 0.0000 +br-s6-br 67.1 101.57 SOURCE3 1 0.0000 0.0000 +br-s6-c3 63.2 98.99 SOURCE3 1 0.0000 0.0000 +br-s6-f 63.1 100.60 SOURCE2 1 0.0000 0.0000 +br-s6-o 63.9 107.58 SOURCE3 6 0.2828 0.3000 +c -s6-c 59.1 99.82 SOURCE0 1 +c -s6-c3 60.1 101.24 SOURCE0 1 +c -s6-o 64.0 107.97 SOURCE0 1 +c -s6-os 64.4 102.12 SOURCE0 1 +c1-s6-c1 64.1 99.99 SOURCE3 1 0.0000 0.0000 +c1-s6-o 68.1 108.23 SOURCE3 4 0.0000 0.0000 +c2-s6-c2 61.9 102.75 SOURCE0 1 +c2-s6-c3 61.2 104.05 SOURCE0 1 +c2-s6-o 67.5 106.58 SOURCE0 1 +c3-s6-c3 61.4 102.83 SOURCE3 7 1.1315 1.2531 +c3-s6-ca 61.5 103.17 SOURCE0 1 +c3-s6-f 65.7 97.11 SOURCE3 1 0.0000 0.0000 +c3-s6-hs 44.9 100.62 SOURCE3 1 0.0000 0.0000 +c3-s6-i 50.8 97.74 SOURCE3 1 0.0000 0.0000 +c3-s6-n 63.5 102.97 SOURCE3 4 0.8504 0.8785 +c3-s6-n2 65.3 107.47 SOURCE3 3 0.1592 0.1689 +c3-s6-n3 65.2 102.92 SOURCE3 3 0.8719 0.9248 +c3-s6-n4 61.3 99.40 SOURCE3 3 0.4426 0.4695 +c3-s6-na 63.7 102.81 SOURCE3 10 2.6278 3.1256 +c3-s6-nh 64.8 101.13 SOURCE3 1 0.0000 0.0000 +c3-s6-no 60.1 99.57 SOURCE3 1 0.0000 0.0000 +c3-s6-o 66.6 108.32 SOURCE3 112 1.2779 1.8014 +c3-s6-oh 68.6 95.95 SOURCE3 1 0.0000 0.0000 +c3-s6-os 68.9 95.65 SOURCE3 4 1.0005 1.0632 +c3-s6-p2 72.5 106.47 SOURCE0 1 +c3-s6-p3 76.2 103.40 SOURCE3 3 0.8029 0.8516 +c3-s6-p4 71.1 104.12 SOURCE0 1 +c3-s6-p5 77.2 103.46 SOURCE0 1 +c3-s6-s 60.7 104.50 SOURCE3 1 0.0000 0.0000 +c3-s6-s4 61.8 98.10 SOURCE0 1 +c3-s6-s6 60.6 101.95 SOURCE0 1 +c3-s6-sh 60.1 101.84 SOURCE3 1 0.0000 0.0000 +c3-s6-ss 59.7 102.47 SOURCE3 3 1.6453 1.7451 +ca-s6-ca 61.8 103.08 SOURCE0 1 +ca-s6-o 67.3 107.49 SOURCE0 1 +cl-s6-cl 52.9 101.25 SOURCE3 1 0.0000 0.0000 +cl-s6-f 57.9 99.00 SOURCE2 1 0.0000 0.0000 +cl-s6-o 58.5 107.66 SOURCE3 4 0.0000 0.0000 +cx-s6-cx 86.2 54.70 SOURCE2 1 0.0000 0.0000 +f -s6-f 70.8 94.70 SOURCE2 3 0.9333 0.9899 +f -s6-o 72.4 106.48 SOURCE3 2 0.0000 0.0000 +hs-s6-hs 35.8 99.02 SOURCE3 2 0.0595 0.0595 +hs-s6-o 51.9 107.60 SOURCE3 10 0.0263 0.0343 +i -s6-i 53.9 99.25 SOURCE0 1 +i -s6-o 47.7 109.74 SOURCE3 2 0.0000 0.0000 +n -s6-n 65.5 104.16 SOURCE0 1 +n -s6-o 70.2 105.91 SOURCE3 8 0.2938 0.2953 +n2-s6-n2 76.1 98.61 SOURCE0 1 +n2-s6-o 72.6 116.41 SOURCE3 3 4.7923 5.0830 +n2-s6-oh 72.1 106.96 SOURCE3 2 0.0000 0.0000 +n2-s6-os 73.7 103.25 SOURCE0 1 +n3-s6-n3 69.5 104.28 SOURCE3 2 6.7537 6.7537 +n3-s6-o 72.9 106.80 SOURCE3 14 1.7070 1.7908 +n4-s6-n4 60.0 101.85 SOURCE3 1 0.0000 0.0000 +n4-s6-o 65.8 102.92 SOURCE3 10 1.5005 1.5434 +na-s6-na 67.7 98.04 SOURCE0 1 +na-s6-o 70.5 105.67 SOURCE3 20 0.6876 0.8019 +nh-s6-nh 70.4 94.56 SOURCE3 1 0.0000 0.0000 +nh-s6-o 70.3 109.12 SOURCE3 6 0.9009 0.9556 +no-s6-no 61.2 91.63 SOURCE3 1 0.0000 0.0000 +no-s6-o 62.7 107.43 SOURCE3 6 1.4608 1.5494 +o -s6-o 74.6 119.82 SOURCE3 84 4.1358 5.2345 +o -s6-oh 74.1 108.21 SOURCE3 18 0.5949 0.7437 +o -s6-os 74.6 107.84 SOURCE3 12 0.6328 0.7025 +o -s6-p2 76.6 106.61 SOURCE0 1 +o -s6-p3 80.2 107.07 SOURCE3 22 1.0007 1.0550 +o -s6-p4 73.9 105.67 SOURCE0 1 +o -s6-p5 81.7 106.64 SOURCE0 1 +o -s6-s 63.5 110.29 SOURCE3 6 2.1124 2.2405 +o -s6-s4 63.0 107.85 SOURCE0 1 +o -s6-s6 63.6 106.07 SOURCE0 1 +o -s6-sh 62.5 106.81 SOURCE3 6 0.5932 0.6292 +o -s6-ss 62.1 107.43 SOURCE3 10 1.0654 1.1423 +oh-s6-p2 75.1 109.67 SOURCE3 2 0.0000 0.0000 +oh-s6-oh 73.7 100.34 SOURCE3 6 0.0076 0.0076 +os-s6-os 74.8 98.70 SOURCE3 1 0.0000 0.0000 +p3-s6-p3 94.9 110.17 SOURCE3 4 5.3595 5.3678 +p5-s6-p5 99.2 104.49 SOURCE0 1 +s -s6-s 60.6 109.34 SOURCE3 1 0.0000 0.0000 +s4-s6-s4 61.5 101.99 SOURCE0 1 +s4-s6-s6 65.4 90.17 SOURCE0 1 +s6-s6-s6 61.1 103.29 SOURCE0 1 +sh-s6-sh 59.4 106.43 SOURCE3 1 0.0000 0.0000 +sh-s6-ss 60.4 102.64 SOURCE0 1 +ss-s6-ss 60.5 101.82 SOURCE3 1 0.0000 0.0000 +br-sh-hs 43.5 95.64 SOURCE3 1 0.0000 0.0000 +c -sh-hs 46.0 96.07 SOURCE3 6 0.9968 1.1164 +c2-sh-hs 46.2 95.94 SOURCE3 3 0.3373 0.3578 +c3-sh-hs 44.9 96.60 SOURCE3 12 0.6315 0.8009 +ca-sh-hs 45.7 96.61 SOURCE3 2 0.2867 0.2867 +f -sh-hs 48.1 96.50 SOURCE3 1 0.0000 0.0000 +hs-sh-hs 37.4 93.72 SOURCE3 3 0.4504 0.4777 +hs-sh-i 37.1 96.44 SOURCE3 1 0.0000 0.0000 +hs-sh-n 48.4 95.59 SOURCE3 4 3.3575 3.9065 +hs-sh-n2 48.1 95.82 SOURCE3 5 2.3697 3.1495 +hs-sh-n3 48.1 95.98 SOURCE3 3 1.1064 1.1735 +hs-sh-n4 47.1 93.13 SOURCE3 3 0.1579 0.1675 +hs-sh-na 48.1 97.38 SOURCE3 9 0.7962 1.0223 +hs-sh-nh 47.5 101.11 SOURCE3 1 0.0000 0.0000 +hs-sh-no 47.4 92.93 SOURCE3 1 0.0000 0.0000 +hs-sh-o 48.2 109.23 SOURCE3 2 0.0068 0.0068 +hs-sh-oh 48.7 98.64 SOURCE3 2 0.0605 0.0605 +hs-sh-os 49.3 98.15 SOURCE3 3 0.1566 0.1661 +hs-sh-p2 56.5 99.12 SOURCE3 10 4.3193 5.4110 +hs-sh-p3 53.1 95.81 SOURCE3 3 0.4144 0.4396 +hs-sh-p4 54.0 94.22 SOURCE3 4 0.7391 0.7605 +hs-sh-p5 54.8 94.52 SOURCE3 3 0.5269 0.5589 +hs-sh-s 40.9 102.87 SOURCE3 2 0.0000 0.0000 +hs-sh-s4 42.0 92.16 SOURCE3 3 1.5574 1.6519 +hs-sh-s6 42.9 93.83 SOURCE3 3 1.1843 1.2561 +hs-sh-sh 42.8 99.07 SOURCE3 2 0.0000 0.0000 +hs-sh-ss 42.6 99.17 SOURCE3 3 0.2316 0.2457 +br-ss-br 67.0 102.92 SOURCE3 1 0.0000 0.0000 +br-ss-c3 63.1 99.03 SOURCE3 1 0.0000 0.0000 +c -ss-c 62.2 101.40 SOURCE3 1 0.0000 0.0000 +c -ss-c2 65.6 92.43 SOURCE3 1 0.0000 0.0000 +c -ss-c3 61.5 100.29 SOURCE3 5 1.7050 2.2127 +c1-ss-c1 66.3 98.30 SOURCE2 1 0.0000 0.0000 +c1-ss-c3 62.9 99.90 SOURCE2 1 0.0000 0.0000 +c2-ss-c2 63.7 99.56 SOURCE3 1 0.0000 0.0000 +c2-ss-c3 63.4 95.73 SOURCE3 7 4.4315 4.6586 +c2-ss-n2 64.5 106.76 SOURCE3 1 0.0000 0.0000 +c2-ss-na 65.0 100.51 SOURCE3 6 6.4994 6.9702 +c2-ss-os 69.8 89.76 SOURCE3 1 0.0000 0.0000 +c2-ss-ss 64.8 92.26 SOURCE3 1 0.0000 0.0000 +c3-ss-c3 60.6 99.92 SOURCE3 14 1.4406 2.0723 +c3-ss-ca 61.3 100.62 SOURCE3 2 1.9639 1.9639 +c3-ss-cl 56.4 99.40 SOURCE2 1 0.0000 0.0000 +c3-ss-f 63.4 97.49 SOURCE3 1 0.0000 0.0000 +c3-ss-ha 11.1 96.50 SOURCE2 1 0.0000 0.0000 +c3-ss-i 56.0 100.00 SOURCE3 1 0.0000 0.0000 +c3-ss-n 63.7 100.30 SOURCE3 4 0.4972 0.6579 +c3-ss-n2 65.9 96.42 SOURCE3 5 1.1712 1.3604 +c3-ss-n3 64.1 98.83 SOURCE3 3 0.2742 0.2909 +c3-ss-n4 62.9 97.79 SOURCE3 3 0.1887 0.2002 +c3-ss-na 63.5 100.14 SOURCE3 12 1.3814 1.7415 +c3-ss-nh 63.7 100.63 SOURCE3 1 0.0000 0.0000 +c3-ss-no 62.4 98.62 SOURCE3 1 0.0000 0.0000 +c3-ss-o 64.7 106.60 SOURCE3 2 1.6714 1.6714 +c3-ss-oh 65.3 98.28 SOURCE3 2 1.4326 1.4326 +c3-ss-os 65.0 98.21 SOURCE3 4 1.4684 1.7097 +c3-ss-p2 80.2 98.41 SOURCE3 8 0.8438 0.9454 +c3-ss-p3 76.3 98.70 SOURCE3 3 0.0336 0.0356 +c3-ss-p4 76.9 98.16 SOURCE3 4 0.1322 0.1361 +c3-ss-p5 76.4 99.03 SOURCE3 3 0.5264 0.5584 +c3-ss-s 59.9 101.90 SOURCE3 1 0.0000 0.0000 +c3-ss-s4 60.1 96.37 SOURCE3 3 0.0190 0.0202 +c3-ss-s6 60.9 96.76 SOURCE3 3 1.4784 1.5680 +c3-ss-sh 60.4 101.93 SOURCE3 1 0.0000 0.0000 +c3-ss-ss 59.8 104.90 SOURCE3 25 3.6163 3.9326 +ca-ss-ca 62.4 99.92 SOURCE3 1 0.0000 0.0000 +ca-ss-cc 63.9 96.98 SOURCE3 2 0.0000 0.0000 +ca-ss-cd 63.9 96.98 SOURCE3 2 0.0000 0.0000 +ca-ss-cl 56.5 101.05 SOURCE3 1 0.0000 0.0000 +ca-ss-n 65.8 97.16 SOURCE0 1 +ca-ss-na 64.8 99.32 SOURCE0 1 +ca-ss-nc 69.2 94.76 SOURCE3 1 0.0000 0.0000 +ca-ss-nd 69.2 94.76 SOURCE3 1 same as ca-ss-nc +cc-ss-cc 67.0 89.91 SOURCE3 11 2.0978 2.2164 +cd-ss-cd 67.0 89.91 SOURCE3 11 2.0978 2.2164 +cc-ss-cd 61.2 107.91 SOURCE3 1 0.0000 0.0000 +cc-ss-nc 69.7 95.66 SOURCE3 3 0.0000 0.0000 +cd-ss-nd 69.7 95.66 SOURCE3 3 0.0000 0.0000 +cc-ss-os 66.5 98.81 SOURCE3 2 2.1583 2.1583 +cd-ss-os 66.5 98.81 SOURCE3 2 same as cc-ss-os +cc-ss-ss 61.5 102.46 SOURCE3 2 0.0000 0.0000 +cd-ss-ss 61.5 102.46 SOURCE3 2 same as cc-ss-ss +cd-ss-n 66.4 97.16 SOURCE3 1 0.0000 0.0000 +cc-ss-n 66.4 97.16 SOURCE3 1 same as cd-ss-n +cd-ss-na 65.4 99.33 SOURCE3 18 1.9415 2.5847 +cc-ss-na 65.4 99.33 SOURCE3 18 same as cd-ss-na +cl-ss-cl 52.4 103.37 SOURCE3 1 0.0000 0.0000 +cx-ss-cx 87.5 48.30 SOURCE2 1 0.0000 0.0000 +f -ss-f 66.2 98.30 SOURCE2 1 0.0000 0.0000 +f -ss-ss 59.9 108.30 SOURCE2 1 0.0000 0.0000 +i -ss-i 58.1 106.29 SOURCE3 1 0.0000 0.0000 +n -ss-n 66.4 103.10 SOURCE3 1 0.0000 0.0000 +n2-ss-n2 71.1 96.75 SOURCE3 1 0.0000 0.0000 +n3-ss-n3 66.5 102.34 SOURCE3 1 0.0000 0.0000 +n4-ss-n4 63.6 101.19 SOURCE3 1 0.0000 0.0000 +na-ss-na 65.9 102.81 SOURCE3 1 0.0000 0.0000 +nc-ss-nc 74.4 99.50 SOURCE2 1 0.0000 0.0000 +nd-ss-nd 74.4 99.50 SOURCE2 1 same as nc-ss-nc +nh-ss-nh 65.3 107.89 SOURCE3 1 0.0000 0.0000 +no-ss-no 61.4 106.43 SOURCE3 1 0.0000 0.0000 +o -ss-o 69.8 119.30 SOURCE2 1 0.0000 0.0000 +o -ss-p5 78.8 106.41 SOURCE3 1 0.0000 0.0000 +o -ss-s6 62.4 105.39 SOURCE0 1 +o -ss-ss 62.0 112.70 SOURCE2 1 0.0000 0.0000 +oh-ss-oh 68.2 104.25 SOURCE3 1 0.0000 0.0000 +os-ss-os 67.8 102.99 SOURCE3 1 0.0000 0.0000 +p2-ss-p2 105.5 99.52 SOURCE3 1 0.0000 0.0000 +p3-ss-p3 96.8 101.67 SOURCE0 1 +p5-ss-p5 103.5 89.83 SOURCE3 1 0.0000 0.0000 +s -ss-s 57.7 115.04 SOURCE0 1 +s4-ss-s4 60.9 96.08 SOURCE3 1 0.0000 0.0000 +s4-ss-s6 59.9 101.26 SOURCE0 1 +s6-ss-s6 60.5 101.81 SOURCE3 1 0.0000 0.0000 +sh-ss-sh 60.3 107.54 SOURCE3 1 0.0000 0.0000 +sh-ss-ss 60.8 106.53 SOURCE0 1 +ss-ss-ss 60.4 108.71 SOURCE3 1 0.0000 0.0000 +c -sx-c 62.8 86.85 SOURCE3 1 0.0000 0.0000 +c -sx-c3 62.0 92.71 SOURCE3 3 0.2918 0.3095 +c -sx-o 63.5 106.17 SOURCE3 5 0.8807 0.9477 +c3-sx-ca 62.6 95.00 SOURCE3 1 0.0000 0.0000 +c3-sx-ce 62.8 94.95 SOURCE3 3 0.0006 0.0007 +c3-sx-cf 62.8 94.95 SOURCE3 3 same as c3-sx-ce +c3-sx-ne 65.3 90.06 SOURCE3 5 1.4630 1.9627 +c3-sx-nf 65.3 90.06 SOURCE3 5 same as c3-sx-ne +c3-sx-o 64.9 107.88 SOURCE3 30 0.7662 0.8721 +c3-sx-pe 77.0 94.32 SOURCE3 7 0.5270 0.5547 +c3-sx-pf 77.0 94.32 SOURCE3 7 same as c3-sx-pe +c3-sx-px 74.3 96.46 SOURCE3 3 1.2587 1.3351 +c3-sx-py 74.1 95.67 SOURCE3 1 0.0000 0.0000 +c3-sx-sx 57.2 91.47 SOURCE3 4 1.9919 1.9919 +c3-sx-sy 58.7 95.47 SOURCE3 3 2.6797 2.8422 +ca-sx-ca 62.6 95.21 SOURCE3 1 0.0000 0.0000 +ca-sx-o 65.3 106.92 SOURCE3 3 0.3800 0.4031 +ce-sx-ce 63.0 94.96 SOURCE3 1 0.0000 0.0000 +cf-sx-cf 63.0 94.96 SOURCE3 1 same as ce-sx-ce +ce-sx-o 65.4 107.47 SOURCE3 5 0.3064 0.3128 +cf-sx-o 65.4 107.47 SOURCE3 5 same as ce-sx-o +ne-sx-ne 66.4 90.17 SOURCE3 1 0.0000 0.0000 +nf-sx-nf 66.4 90.17 SOURCE3 1 same as ne-sx-ne +ne-sx-o 65.4 109.20 SOURCE3 7 1.3979 1.4542 +nf-sx-o 65.4 109.20 SOURCE3 7 same as ne-sx-o +o -sx-pe 77.0 106.43 SOURCE3 9 2.1093 2.8345 +o -sx-pf 77.0 106.43 SOURCE3 9 same as o -sx-pe +o -sx-px 75.2 104.77 SOURCE3 3 1.8677 1.9810 +o -sx-py 73.1 109.13 SOURCE3 7 5.2928 5.6840 +o -sx-sx 55.7 104.65 SOURCE3 6 2.8778 3.0524 +o -sx-sy 59.4 103.41 SOURCE3 5 0.7671 0.9618 +pe-sx-pe 99.2 92.62 SOURCE3 1 0.0000 0.0000 +pf-sx-pf 99.2 92.62 SOURCE3 1 same as pe-sx-pe +py-sx-py 110.1 69.23 SOURCE3 3 16.4184 17.4143 +sx-sx-sx 58.6 84.90 SOURCE3 1 0.0000 0.0000 +sy-sx-sy 59.2 93.52 SOURCE3 1 0.0000 0.0000 +c -sy-c 59.2 99.81 SOURCE3 1 0.0000 0.0000 +c -sy-c3 60.1 101.25 SOURCE3 3 1.1172 1.1850 +c -sy-o 64.1 107.23 SOURCE3 10 0.8191 0.8425 +c3-sy-ca 60.9 103.17 SOURCE3 1 0.0000 0.0000 +c3-sy-ce 60.8 103.81 SOURCE3 3 0.3175 0.3368 +c3-sy-cf 60.8 103.81 SOURCE3 3 same as c3-sy-ce +c3-sy-ne 63.0 103.12 SOURCE3 5 3.6732 4.1882 +c3-sy-nf 63.0 103.12 SOURCE3 5 same as c3-sy-ne +c3-sy-o 66.0 108.48 SOURCE3 62 0.7297 0.8576 +c3-sy-pe 71.8 106.03 SOURCE3 6 2.3845 2.6117 +c3-sy-pf 71.8 106.03 SOURCE3 6 same as c3-sy-pe +c3-sy-px 71.7 103.62 SOURCE3 3 0.6673 0.7078 +c3-sy-py 73.5 103.39 SOURCE3 3 0.4302 0.4563 +c3-sy-sx 56.3 104.64 SOURCE3 3 4.3630 4.6276 +c3-sy-sy 57.4 100.78 SOURCE3 4 1.1633 1.1633 +ca-sy-ca 62.1 99.34 SOURCE3 3 4.9868 5.2893 +ca-sy-nh 65.2 100.83 SOURCE3 1 0.0000 0.0000 +ca-sy-o 65.8 108.73 SOURCE3 26 1.1018 1.2638 +ca-sy-oh 65.7 101.84 SOURCE3 4 0.9524 1.1069 +ca-sy-os 67.6 92.98 SOURCE3 1 0.0000 0.0000 +ce-sy-ce 61.1 102.78 SOURCE3 1 0.0000 0.0000 +cf-sy-cf 61.1 102.78 SOURCE3 1 same as ce-sy-ce +ce-sy-o 66.4 107.25 SOURCE3 10 0.5364 0.5477 +cf-sy-o 66.4 107.25 SOURCE3 10 same as ce-sy-o +na-sy-na 67.7 98.04 SOURCE0 1 +nc-sy-nc 75.2 98.04 SOURCE0 2 +nd-sy-nd 75.2 98.04 SOURCE0 2 +ne-sy-ne 66.6 98.62 SOURCE3 1 0.0000 0.0000 +nf-sy-nf 66.6 98.62 SOURCE3 1 same as ne-sy-ne +ne-sy-o 68.9 107.06 SOURCE3 14 2.1834 2.2705 +nf-sy-o 68.9 107.06 SOURCE3 14 same as ne-sy-o +nh-sy-o 70.9 108.46 SOURCE3 2 0.0000 0.0000 +o -sy-o 72.4 121.88 SOURCE3 46 0.7319 0.9495 +o -sy-oh 72.7 106.93 SOURCE3 8 0.6101 0.7424 +o -sy-os 70.6 107.62 SOURCE3 2 0.0000 0.0000 +o -sy-pe 75.4 106.90 SOURCE3 12 1.4233 1.4524 +o -sy-pf 75.4 106.90 SOURCE3 12 same as o -sy-pe +o -sy-px 74.4 106.17 SOURCE3 6 0.6656 0.7059 +o -sy-py 76.5 106.67 SOURCE3 10 0.6188 0.6478 +o -sy-sx 58.6 106.33 SOURCE3 10 1.9984 2.0456 +o -sy-sy 58.8 106.19 SOURCE3 12 0.1653 0.1754 +py-sy-py 92.8 104.49 SOURCE3 1 0.0000 0.0000 +sx-sy-sx 56.7 101.99 SOURCE3 1 0.0000 0.0000 +sy-sy-sy 56.5 103.29 SOURCE3 1 0.0000 0.0000 +br-n1-c1 51.1 180.00 HF/6-31G* +c1-n1-c1 64.9 179.92 HF/6-31G* +c1-n1-c2 60.2 177.73 HF/6-31G* +c1-n1-c3 59.9 180.00 HF/6-31G* +c1-n1-ca 59.9 179.99 HF/6-31G* +c1-n1-cl 50.1 179.95 HF/6-31G* +c1-n1-f 55.9 179.96 HF/6-31G* +c1-n1-hn 45.6 179.98 HF/6-31G* +c1-n1-i 46.2 179.95 HF/6-31G* +c1-n1-n1 66.9 180.00 HF/6-31G* +c1-n1-n2 65.7 171.56 HF/6-31G* +c1-n1-n3 60.7 175.59 HF/6-31G* +c1-n1-n4 59.7 179.69 HF/6-31G* +c1-n1-na 59.9 180.00 HF/6-31G* +c1-n1-nh 60.9 176.35 HF/6-31G* +c1-n1-o 62.6 179.95 HF/6-31G* +c1-n1-oh 62.9 174.31 HF/6-31G* +c1-n1-os 62.2 176.61 HF/6-31G* +c1-n1-p2 83.5 172.83 HF/6-31G* +c1-n1-p3 68.7 173.51 HF/6-31G* +c1-n1-p4 68.7 173.64 HF/6-31G* +c1-n1-p5 71.5 177.28 HF/6-31G* +c1-n1-s 53.3 179.99 HF/6-31G* +c1-n1-s2 60.3 178.11 HF/6-31G* +c1-n1-s4 55.2 169.60 HF/6-31G* +c1-n1-s6 61.8 175.92 HF/6-31G* +c1-n1-sh 55.7 174.25 HF/6-31G* +c1-n1-ss 55.4 176.06 HF/6-31G* +c1-ng-ng 51.9 179.97 HF/6-31G* +c2-c1-n1 63.1 180.00 HF/6-31G* +c2-c2-n1 71.7 122.98 HF/6-31G* +c2-n1-n1 61.6 180.00 HF/6-31G* +c2-n2-n1 75.5 115.09 HF/6-31G* +c2-na-n1 66.3 124.81 HF/6-31G* +c3-n1-n1 58.8 180.00 HF/6-31G* +c3-os-n1 66.3 113.50 HF/6-31G* +c3-ss-n1 65.9 98.44 HF/6-31G* +ca-ca-n1 63.4 118.50 HF/6-31G* +ca-n1-n1 59.0 180.00 HF/6-31G* +ca-nh-n1 69.4 117.13 HF/6-31G* +cl-n1-n1 51.4 179.94 HF/6-31G* +f -n1-n1 57.4 179.93 HF/6-31G* +h1-c3-n1 60.3 107.31 HF/6-31G* +hn-n1-n1 47.1 179.91 HF/6-31G* +hn-n3-n1 52.0 110.17 HF/6-31G* +hn-n4-n1 51.8 109.39 HF/6-31G* +hn-nh-n1 52.3 110.57 HF/6-31G* +ho-oh-n1 52.5 107.81 HF/6-31G* +hp-p3-n1 31.3 92.98 HF/6-31G* +hp-p4-n1 30.5 99.91 HF/6-31G* +hp-p5-n1 31.1 101.32 HF/6-31G* +hs-s4-n1 51.2 90.51 HF/6-31G* +hs-s6-n1 54.7 97.27 HF/6-31G* +hs-sh-n1 51.7 93.51 HF/6-31G* +i -n1-n1 47.3 179.94 HF/6-31G* +n1-n1-n1 69.0 179.97 HF/6-31G* +n1-n1-n2 67.7 171.57 HF/6-31G* +n1-n1-n3 62.5 175.09 HF/6-31G* +n1-n1-n4 61.3 179.91 HF/6-31G* +n1-n1-na 61.6 179.97 HF/6-31G* +n1-n1-nh 62.7 176.00 HF/6-31G* +n1-n1-o 64.4 179.94 HF/6-31G* +n1-n1-oh 64.8 173.77 HF/6-31G* +n1-n1-os 64.0 176.12 HF/6-31G* +n1-n1-p2 69.4 174.71 HF/6-31G* +n1-n1-p3 70.2 174.27 HF/6-31G* +n1-n1-s 54.6 179.96 HF/6-31G* +n1-n1-sh 57.0 175.07 HF/6-31G* +n1-n1-ss 56.9 175.61 HF/6-31G* +n1-p4-o 49.7 114.59 HF/6-31G* +n1-p5-o 44.7 113.78 HF/6-31G* +n1-s2-o 73.1 108.46 HF/6-31G* +n1-s4-o 70.2 110.09 HF/6-31G* +n1-s6-o 78.8 107.52 HF/6-31G* +n1-c1-n1 70.2 180.00 HF/6-31G* +n1-c2-n1 73.6 124.15 HF/6-31G* +n1-c3-n1 80.0 105.07 HF/6-31G* +n1-ca-n1 75.8 117.03 HF/6-31G* +n1-n2-n1 80.8 112.00 HF/6-31G* +n1-n3-n1 72.4 113.21 HF/6-31G* +n1-n4-n1 72.7 110.67 HF/6-31G* +n1-no-o 73.8 115.00 HF/6-31G* +n1-nh-n1 75.1 106.71 HF/6-31G* +n1-os-n1 70.3 117.79 HF/6-31G* +n1-ss-n1 73.1 96.96 HF/6-31G* +n1-s4-n1 72.4 94.02 HF/6-31G* +n1-s6-n1 83.7 95.52 HF/6-31G* +n1-p2-n1 46.5 86.22 HF/6-31G* +n1-p3-n1 45.9 90.44 HF/6-31G* +n1-p4-n1 43.5 100.61 HF/6-31G* +n1-p5-n1 45.8 101.55 HF/6-31G* +o -c1-o 69.3 180.00 Guess +c3-c1-c3 51.7 180.00 Guess +ca-c1-ca 52.8 180.00 Guess +f -c1-f 58.2 180.00 Guess +cl-c1-cl 46.6 180.00 Guess +br-c1-br 57.8 180.00 Guess +i -c1-i 53.4 180.00 Guess +s -c1-s 54.6 180.00 Guess +s2-c1-s2 55.8 180.00 Guess +s4-c1-s4 51.0 180.00 Guess +s6-c1-s6 51.7 180.00 Guess +sh-c1-sh 53.0 180.00 Guess +ss-c1-ss 53.0 180.00 Guess +oh-c1-oh 60.9 180.00 Guess +os-c1-os 61.0 180.00 Guess +p2-c1-p2 80.6 180.00 Guess +p3-c1-p3 79.7 180.00 Guess +p4-c1-p4 79.7 180.00 Guess +p5-c1-p5 81.4 180.00 Guess +n -c1-n 60.0 180.00 Guess +n2-c1-n2 66.0 180.00 Guess +n3-c1-n3 57.4 180.00 Guess +n4-c1-n4 56.3 180.00 Guess +nh-c1-nh 59.0 180.00 Guess +no-c1-no 56.8 180.00 Guess +na-c1-na 58.6 180.00 Guess +na-c1-na 58.6 180.00 Guess +na-c1-na 58.6 180.00 Guess + +X -c -c -X 4 1.200 180.000 2.000 +X -c -c1-X 2 0.000 180.000 2.000 +X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X +X -c -ch-X 2 0.000 180.000 2.000 +X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 +X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 +X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -c -cc-X 4 11.500 180.000 2.000 statistic value +X -c -cd-X 4 11.500 180.000 2.000 statistic value +X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh) +X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X +X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X +X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X +X -c -ne-X 2 0.400 180.000 2.000 single bond +X -c -nf-X 2 0.400 180.000 2.000 single bond +X -c -na-X 4 5.800 180.000 -2.000 +X -c -na-X 4 1.400 180.000 4.000 +X -c -no-X 4 1.800 180.000 2.000 +X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999 +X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999 +X -c -pc-X 2 4.000 180.000 2.000 estimated +X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X +X -c -pc-X 2 4.000 180.000 2.000 estimated +X -c -pd-X 2 4.000 180.000 2.000 estimated +X -c -pe-X 2 0.000 180.000 2.000 single bond +X -c -pf-X 2 0.000 180.000 2.000 single bond +X -c -p3-X 4 6.200 180.000 2.000 +X -c -p4-X 4 5.400 180.000 2.000 +X -c -px-X 4 5.400 180.000 2.000 +X -c -p5-X 4 4.000 0.000 2.000 +X -c -py-X 4 4.000 0.000 2.000 +X -c -sh-X 2 4.500 180.000 2.000 +X -c -ss-X 2 6.200 180.000 2.000 +X -c -s4-X 4 0.800 180.000 2.000 +X -c -sx-X 4 0.800 180.000 2.000 +X -c -s6-X 6 3.000 0.000 2.000 +X -c -sy-X 6 3.000 0.000 2.000 +X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds +X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds +X -c1-c2-X 2 0.000 180.000 2.000 +X -c1-c3-X 3 0.000 180.000 2.000 +X -c1-ca-X 2 0.000 180.000 2.000 +X -c1-cb-X 2 0.000 180.000 2.000 +X -c1-cc-X 2 0.000 180.000 2.000 +X -c1-cd-X 2 0.000 180.000 2.000 +X -c1-ce-X 2 0.000 180.000 2.000 +X -c1-cf-X 2 0.000 180.000 2.000 +X -c1-cu-X 2 0.000 180.000 2.000 +X -c1-cv-X 2 0.000 180.000 2.000 +X -c1-cx-X 3 0.000 180.000 2.000 +X -c1-cy-X 3 0.000 180.000 2.000 +X -c1-n -X 2 0.000 180.000 2.000 +X -c1-n2-X 1 0.000 180.000 2.000 +X -c1-n3-X 2 0.000 180.000 2.000 +X -c1-n4-X 3 0.000 180.000 2.000 +X -c1-na-X 2 0.000 180.000 2.000 +X -c1-nb-X 2 0.000 180.000 2.000 +X -c1-nc-X 2 0.000 180.000 2.000 +X -c1-nd-X 2 0.000 180.000 2.000 +X -c1-ne-X 2 0.000 180.000 2.000 +X -c1-nf-X 2 0.000 180.000 2.000 +X -c1-nh-X 2 0.000 180.000 2.000 +X -c1-no-X 2 0.000 180.000 2.000 +X -c1-oh-X 1 0.000 180.000 2.000 +X -c1-os-X 1 0.000 180.000 2.000 +X -c1-p2-X 1 0.000 180.000 2.000 +X -c1-pb-X 1 0.000 180.000 2.000 +X -c1-pc-X 1 0.000 180.000 2.000 +X -c1-pd-X 1 0.000 180.000 2.000 +X -c1-pe-X 1 0.000 180.000 2.000 +X -c1-pf-X 1 0.000 180.000 2.000 +X -c1-p3-X 2 0.000 180.000 2.000 +X -c1-p4-X 2 0.000 180.000 2.000 +X -c1-px-X 2 0.000 180.000 2.000 +X -c1-p5-X 3 0.000 180.000 2.000 +X -c1-py-X 3 0.000 180.000 2.000 +X -c1-s2-X 1 0.000 180.000 2.000 +X -c1-sh-X 1 0.000 180.000 2.000 +X -c1-ss-X 1 0.000 180.000 2.000 +X -c1-s4-X 2 0.000 180.000 2.000 +X -c1-sx-X 2 0.000 180.000 2.000 +X -c1-s6-X 3 0.000 180.000 2.000 +X -c1-sy-X 3 0.000 180.000 2.000 +X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 +X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 +X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 +X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94 +X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94 +X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94 +X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6 +X -c2-n -X 4 2.600 180.000 2.000 +X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99 +X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99 +X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99 +X -ce-ne-X 2 1.600 180.000 2.000 single bond +X -cf-nf-X 2 1.600 180.000 2.000 single bond +X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94 +X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94 +X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94 +X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94 +X -c2-n3-X 4 1.200 180.000 2.000 intrpol. +X -c2-n4-X 6 0.000 180.000 3.000 intrpol. +X -c2-na-X 4 2.500 180.000 2.000 +X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94 +X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94 +X -c2-nh-X 4 2.700 180.000 2.000 +X -c2-no-X 4 3.000 180.000 2.000 +X -c2-oh-X 2 2.100 180.000 2.000 parm99 +X -c2-os-X 2 2.100 180.000 2.000 parm99 +X -c2-p2-X 2 13.300 180.000 2.000 double bond +X -c2-pe-X 2 13.300 180.000 2.000 double bond +X -c2-pf-X 2 13.300 180.000 2.000 double bond +X -ce-pf-X 2 13.300 180.000 2.000 double bond +X -ce-pe-X 2 1.900 180.000 2.000 single bond +X -cf-pf-X 2 1.900 180.000 2.000 single bond +X -c2-pc-X 2 9.500 180.000 2.000 estimated +X -c2-pd-X 2 9.500 180.000 2.000 estimated +X -cc-pc-X 2 9.500 180.000 2.000 estimated +X -cc-pd-X 2 9.500 180.000 2.000 estimated +X -cd-pc-X 2 9.500 180.000 2.000 estimated +X -cd-pd-X 2 9.500 180.000 2.000 estimated +X -c2-p3-X 4 1.800 180.000 2.000 +X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! +X -c2-px-X 4 1.300 0.000 2.000 +X -ce-px-X 4 1.300 0.000 2.000 +X -cf-px-X 4 1.300 0.000 2.000 +X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! +X -c2-py-X 6 8.600 180.000 2.000 +X -ce-py-X 6 8.600 180.000 2.000 +X -cf-py-X 6 8.600 180.000 2.000 +X -c2-sh-X 2 1.000 180.000 2.000 +X -c2-ss-X 2 2.200 180.000 2.000 +X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! +X -c2-sx-X 4 2.400 0.000 2.000 +X -ce-sx-X 4 2.400 0.000 2.000 +X -cf-sx-X 4 2.400 0.000 2.000 +X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! +X -c2-sy-X 6 7.600 180.000 2.000 +X -ce-sy-X 6 7.600 180.000 2.000 +X -cf-sy-X 6 7.600 180.000 2.000 +X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230 +X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X +X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X +X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X +X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X +X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230 +X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999 +X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230 +X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230 +X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230 +X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230 +X -c3-p2-X 3 0.800 180.000 2.000 +X -c3-pe-X 3 0.800 180.000 2.000 +X -c3-pf-X 3 0.800 180.000 2.000 +X -c3-p3-X 6 0.800 0.000 3.000 +X -c3-p4-X 6 0.800 0.000 3.000 +X -c3-px-X 6 0.800 0.000 3.000 +X -c3-p5-X 9 0.200 0.000 3.000 +X -c3-py-X 9 0.200 0.000 3.000 +X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230 +X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230 +X -c3-s4-X 6 1.200 0.000 3.000 +X -c3-sx-X 6 1.200 0.000 3.000 +X -c3-s6-X 9 1.300 0.000 3.000 +X -c3-sy-X 9 1.300 0.000 3.000 +X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X +X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X +X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -ca-cc-X 4 14.500 180.000 2.000 added by EAJF Peters +X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 +X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol. +X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol. +X -ca-n -X 4 1.800 180.000 2.000 +X -ca-n2-X 2 0.000 180.000 3.000 +X -ca-ne-X 2 0.000 180.000 3.000 +X -ca-nf-X 2 0.000 180.000 3.000 +X -ca-n4-X 4 7.000 0.000 2.000 +X -ca-na-X 4 1.200 180.000 2.000 +X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X +X -ca-nh-X 4 4.200 180.000 2.000 +X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X +X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X +X -ca-no-X 4 2.400 180.000 2.000 +X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99 +X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X +X -ca-p2-X 2 1.200 180.000 2.000 +X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X +X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X +X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol +X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol +X -ca-p3-X 4 0.000 180.000 2.000 +X -ca-p4-X 4 2.100 180.000 2.000 +X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X +X -ca-p5-X 6 8.800 180.000 2.000 +X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X +X -ca-sh-X 2 0.000 180.000 2.000 +X -ca-ss-X 2 0.800 180.000 2.000 +X -ca-s4-X 4 1.200 0.000 2.000 +X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X +X -ca-s6-X 6 7.800 180.000 2.000 +X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X +X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94 +X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94 +X -n -n -X 4 4.600 0.000 2.000 +X -n -n2-X 2 0.800 0.000 2.000 +X -n -ne-X 2 0.800 0.000 2.000 +X -n -nf-X 2 0.800 0.000 2.000 +X -n -n3-X 4 4.300 0.000 2.000 +X -n -n4-X 4 3.800 0.000 2.000 +X -n -na-X 4 2.800 0.000 2.000 +X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -nh-X 4 4.400 0.000 2.000 +X -n -no-X 4 5.500 180.000 2.000 +X -n -oh-X 2 3.000 0.000 2.000 +X -n -os-X 2 2.200 0.000 2.000 +X -n -p2-X 2 2.000 180.000 2.000 +X -n -pe-X 2 2.000 180.000 2.000 +X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n -pd-X 2 2.000 180.000 2.000 +X -n -p3-X 4 9.000 0.000 2.000 +X -n -p4-X 4 1.300 0.000 2.000 +X -n -px-X 4 1.300 0.000 2.000 +X -n -p5-X 6 13.200 180.000 2.000 +X -n -py-X 6 13.200 180.000 2.000 +X -n -sh-X 2 2.200 0.000 2.000 +X -n -ss-X 2 3.000 0.000 2.000 +X -n -s4-X 4 6.000 0.000 3.000 +X -n -sx-X 4 6.000 0.000 3.000 +X -n -s6-X 6 6.600 180.000 2.000 +X -n -sy-X 6 6.600 180.000 2.000 +X -n1-c2-X 2 0.000 180.000 2.000 +X -n1-c3-X 3 0.000 180.000 2.000 +X -n1-ca-X 2 0.000 180.000 2.000 +X -n1-cb-X 2 0.000 180.000 2.000 +X -n1-cc-X 2 0.000 180.000 2.000 +X -n1-cd-X 2 0.000 180.000 2.000 +X -n1-ce-X 2 0.000 180.000 2.000 +X -n1-cf-X 2 0.000 180.000 2.000 +X -n1-cu-X 2 0.000 180.000 2.000 +X -n1-cv-X 2 0.000 180.000 2.000 +X -n1-cx-X 3 0.000 180.000 2.000 +X -n1-cy-X 3 0.000 180.000 2.000 +X -n1-n -X 2 0.000 180.000 2.000 +X -n1-n1-X 1 0.000 180.000 2.000 +X -n1-n2-X 1 0.000 180.000 2.000 +X -n1-n3-X 2 0.000 180.000 2.000 +X -n1-n4-X 3 0.000 180.000 2.000 +X -n1-na-X 2 0.000 180.000 2.000 +X -n1-nb-X 2 0.000 180.000 2.000 +X -n1-nc-X 2 0.000 180.000 2.000 +X -n1-nd-X 2 0.000 180.000 2.000 +X -n1-ne-X 2 0.000 180.000 2.000 +X -n1-nf-X 2 0.000 180.000 2.000 +X -n1-nh-X 2 0.000 180.000 2.000 +X -n1-no-X 2 0.000 180.000 2.000 +X -n1-oh-X 1 0.000 180.000 2.000 +X -n1-os-X 1 0.000 180.000 2.000 +X -n1-p2-X 1 0.000 180.000 2.000 +X -n1-pb-X 1 0.000 180.000 2.000 +X -n1-pc-X 1 0.000 180.000 2.000 +X -n1-pd-X 1 0.000 180.000 2.000 +X -n1-pe-X 1 0.000 180.000 2.000 +X -n1-pf-X 1 0.000 180.000 2.000 +X -n1-p3-X 2 0.000 180.000 2.000 +X -n1-p4-X 2 0.000 180.000 2.000 +X -n1-px-X 2 0.000 180.000 2.000 +X -n1-p5-X 3 0.000 180.000 2.000 +X -n1-py-X 3 0.000 180.000 2.000 +X -n1-s2-X 1 0.000 180.000 2.000 +X -n1-sh-X 1 0.000 180.000 2.000 +X -n1-ss-X 1 0.000 180.000 2.000 +X -n1-s4-X 2 0.000 180.000 2.000 +X -n1-sx-X 2 0.000 180.000 2.000 +X -n1-s6-X 3 0.000 180.000 2.000 +X -n1-sy-X 3 0.000 180.000 2.000 +X -n2-n2-X 1 3.000 180.000 -2.000 double bond +X -n2-n2-X 1 2.800 0.000 1.000 double bond +X -n2-ne-X 1 3.000 180.000 -2.000 double bond +X -n2-ne-X 1 2.800 0.000 1.000 double bond +X -n2-nf-X 1 3.000 180.000 -2.000 double bond +X -n2-nf-X 1 2.800 0.000 1.000 double bond +X -ne-nf-X 1 3.000 180.000 -2.000 double bond +X -ne-nf-X 1 2.800 0.000 1.000 double bond +X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol +X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol +X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol +X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol +X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol +X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X +X -n2-nc-X 1 2.800 0.000 1.000 +X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X +X -n2-nd-X 1 2.800 0.000 1.000 +X -n2-n3-X 2 12.200 180.000 2.000 +X -ne-n3-X 2 12.200 180.000 2.000 +X -nf-n3-X 2 12.200 180.000 2.000 +X -n2-n4-X 3 24.000 180.000 2.000 +X -ne-n4-X 3 24.000 180.000 2.000 +X -nf-n4-X 3 24.000 180.000 2.000 +X -n2-na-X 2 3.400 180.000 2.000 +X -ne-na-X 2 3.400 180.000 2.000 +X -nf-na-X 2 3.400 180.000 2.000 +X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol. +X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol. +X -n2-nh-X 2 5.600 180.000 2.000 +X -ne-nh-X 2 5.600 180.000 2.000 +X -nf-nh-X 2 5.600 180.000 2.000 +X -n2-no-X 2 1.500 180.000 2.000 +X -ne-no-X 2 1.500 180.000 2.000 +X -nf-no-X 2 1.500 180.000 2.000 +X -n2-oh-X 1 3.200 180.000 2.000 +X -ne-oh-X 1 3.200 180.000 2.000 +X -nf-oh-X 1 3.200 180.000 2.000 +X -n2-os-X 1 3.000 180.000 2.000 +X -ne-os-X 1 3.000 180.000 2.000 +X -nf-os-X 1 3.000 180.000 2.000 +X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol. +X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol. +X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol. +X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol. +X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol. +X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -ne-pe-X 1 0.600 0.000 1.000 single bond +X -nf-pf-X 1 0.600 0.000 1.000 single bond +X -n2-p3-X 2 4.200 180.000 2.000 +X -n2-p4-X 2 13.300 180.000 2.000 estimated !!! +X -ne-p4-X 2 13.300 180.000 2.000 estimated !!! +X -nf-p4-X 2 13.300 180.000 2.000 estimated !!! +X -n2-p5-X 3 20.000 180.000 2.000 estimated !!! +X -ne-p5-X 3 3.000 180.000 3.000 +X -nf-p5-X 3 3.000 180.000 3.000 +X -ne-px-X 3 3.000 180.000 3.000 +X -nf-px-X 3 3.000 180.000 3.000 +X -n2-sh-X 1 2.100 180.000 2.000 +X -ne-sh-X 1 2.100 180.000 2.000 +X -nf-sh-X 1 2.100 180.000 2.000 +X -n2-ss-X 1 2.800 180.000 -2.000 +X -n2-ss-X 1 1.300 180.000 1.000 +X -ne-ss-X 1 2.800 180.000 -2.000 +X -ne-ss-X 1 1.300 180.000 1.000 +X -nf-ss-X 1 2.800 180.000 -2.000 +X -nf-ss-X 1 1.300 180.000 1.000 +X -n2-s4-X 2 13.300 180.000 2.000 estimated !!! +X -ne-sx-X 2 3.000 180.000 3.000 +X -nf-sx-X 2 3.000 180.000 3.000 +X -n2-s6-X 3 20.000 180.000 2.000 estimated !!! +X -ne-sy-X 3 1.500 180.000 -3.000 +X -ne-sy-X 3 20.400 180.000 1.000 +X -nf-sy-X 3 1.500 180.000 -3.000 +X -nf-sy-X 3 20.400 180.000 1.000 +X -n3-n3-X 4 9.000 0.000 2.000 +X -n3-n4-X 6 1.500 0.000 3.000 +X -n3-na-X 4 6.400 0.000 2.000 +X -n3-nh-X 4 7.600 0.000 2.000 +X -n3-no-X 4 16.000 180.000 2.000 +X -n3-oh-X 1 2.200 0.000 2.000 +X -n3-os-X 1 1.800 0.000 2.000 +X -n3-p2-X 2 6.400 180.000 2.000 +X -n3-pe-X 2 6.400 180.000 2.000 +X -n3-pf-X 2 6.400 180.000 2.000 +X -n3-p3-X 4 9.400 0.000 2.000 +X -n3-p4-X 4 8.400 180.000 2.000 +X -n3-px-X 4 8.400 180.000 2.000 +X -n3-p5-X 6 18.000 180.000 2.000 +X -n3-py-X 6 18.000 180.000 2.000 +X -n3-sh-X 1 3.100 0.000 2.000 +X -n3-ss-X 1 2.600 0.000 2.000 +X -n3-s4-X 4 15.000 0.000 2.000 +X -n3-sx-X 4 15.000 0.000 2.000 +X -n3-s6-X 6 18.800 0.000 2.000 +X -n3-sy-X 6 18.800 0.000 2.000 +X -n4-n4-X 9 1.700 0.000 3.000 +X -n4-na-X 6 1.400 0.000 3.000 +X -n4-nh-X 6 1.100 0.000 3.000 +X -n4-no-X 6 0.500 180.000 3.000 +X -n4-oh-X 3 1.000 0.000 3.000 +X -n4-os-X 3 1.700 0.000 3.000 +X -n4-p2-X 3 0.500 180.000 3.000 +X -n4-pe-X 3 0.500 180.000 3.000 +X -n4-pf-X 3 0.500 180.000 3.000 +X -n4-p3-X 6 0.900 0.000 3.000 +X -n4-p4-X 4 0.200 0.000 3.000 +X -n4-px-X 4 0.200 0.000 3.000 +X -n4-p5-X 9 0.800 0.000 3.000 +X -n4-py-X 9 0.800 0.000 3.000 +X -n4-sh-X 3 2.000 0.000 3.000 +X -n4-ss-X 3 1.000 0.000 3.000 +X -n4-s4-X 6 1.700 0.000 3.000 +X -n4-sx-X 6 1.700 0.000 3.000 +X -n4-s6-X 9 1.200 0.000 3.000 +X -n4-sy-X 9 1.200 0.000 3.000 +X -na-na-X 4 3.600 0.000 2.000 +X -na-nh-X 4 4.800 0.000 2.000 +X -na-no-X 4 24.000 180.000 2.000 +X -na-oh-X 2 2.000 0.000 2.000 +X -na-os-X 2 1.300 0.000 2.000 +X -na-p2-X 1 1.000 180.000 2.000 +X -na-pe-X 1 1.000 180.000 2.000 +X -na-pf-X 1 1.000 180.000 2.000 +X -na-p3-X 4 5.800 0.000 2.000 +X -na-p4-X 4 4.400 0.000 3.000 +X -na-px-X 4 4.400 0.000 3.000 +X -na-p5-X 6 5.000 180.000 2.000 +X -na-py-X 6 5.000 180.000 2.000 +X -na-sh-X 2 3.600 0.000 2.000 +X -na-ss-X 2 15.600 0.000 2.000 +X -na-s4-X 4 4.200 0.000 2.000 +X -na-sx-X 4 4.200 0.000 2.000 +X -na-s6-X 6 22.000 180.000 2.000 +X -na-sy-X 6 22.000 180.000 2.000 +X -nh-nh-X 4 7.200 180.000 3.000 +X -nh-no-X 4 10.200 180.000 2.000 +X -nh-oh-X 2 3.000 0.000 2.000 +X -nh-os-X 2 3.000 0.000 1.000 +X -nh-p2-X 2 2.800 180.000 2.000 +X -nh-pe-X 2 2.800 180.000 2.000 +X -nh-pf-X 2 2.800 180.000 2.000 +X -nh-p3-X 4 9.400 0.000 2.000 +X -nh-p4-X 4 4.700 0.000 3.000 +X -nh-px-X 4 4.700 0.000 3.000 +X -nh-p5-X 6 4.800 0.000 2.000 +X -nh-py-X 6 4.800 0.000 2.000 +X -nh-sh-X 2 3.200 0.000 2.000 +X -nh-ss-X 2 4.200 0.000 2.000 +X -nh-s4-X 4 3.000 0.000 -2.000 +X -nh-s4-X 4 0.400 180.000 3.000 +X -nh-sx-X 4 3.000 0.000 -2.000 +X -nh-sx-X 4 0.400 180.000 3.000 +X -nh-s6-X 6 0.600 180.000 2.000 +X -nh-sy-X 6 0.600 180.000 2.000 +X -no-no-X 4 1.600 180.000 -4.000 +X -no-no-X 4 7.200 180.000 2.000 +X -no-oh-X 2 7.800 180.000 2.000 +X -no-os-X 2 6.000 180.000 2.000 +X -no-p2-X 1 0.300 180.000 2.000 +X -no-pe-X 1 0.300 180.000 2.000 +X -no-pf-X 1 0.300 180.000 2.000 +X -no-p3-X 4 7.600 180.000 2.000 +X -no-p4-X 4 2.300 180.000 2.000 +X -no-px-X 4 2.300 180.000 2.000 +X -no-p5-X 6 14.400 0.000 -2.000 +X -no-p5-X 6 2.400 0.000 3.000 +X -no-py-X 6 14.400 0.000 -2.000 +X -no-py-X 6 2.400 0.000 3.000 +X -no-sh-X 2 4.600 180.000 2.000 +X -no-ss-X 2 5.400 180.000 2.000 +X -no-s4-X 4 10.400 180.000 2.000 +X -no-sx-X 4 10.400 180.000 2.000 +X -no-s6-X 6 2.000 0.000 2.000 +X -no-sy-X 6 2.000 0.000 2.000 +X -oh-oh-X 1 1.600 0.000 2.000 +X -oh-os-X 1 1.600 0.000 2.000 +X -oh-p2-X 1 1.500 180.000 2.000 +X -oh-pe-X 1 1.500 180.000 2.000 +X -oh-pf-X 1 1.500 180.000 2.000 +X -oh-p3-X 2 0.800 180.000 3.000 +X -oh-p4-X 2 1.400 0.000 1.000 +X -oh-px-X 2 1.400 0.000 1.000 +X -oh-p5-X 3 1.600 0.000 3.000 +X -oh-py-X 3 1.600 0.000 3.000 +X -oh-sh-X 1 2.400 0.000 2.000 +X -oh-ss-X 1 2.400 0.000 2.000 +X -oh-s4-X 2 10.000 0.000 1.000 +X -oh-sx-X 2 10.000 0.000 1.000 +X -oh-s6-X 3 28.500 180.000 1.000 +X -oh-sy-X 3 28.500 180.000 1.000 +X -os-os-X 1 1.000 0.000 1.000 +X -os-ss-X 1 2.200 0.000 2.000 +X -os-sh-X 1 1.800 0.000 2.000 +X -os-s4-X 2 3.300 0.000 3.000 +X -os-sx-X 2 3.300 0.000 3.000 +X -os-s6-X 3 3.600 180.000 2.000 +X -os-sy-X 3 3.600 180.000 2.000 +X -os-p2-X 1 3.000 180.000 -2.000 +X -os-p2-X 1 2.000 180.000 1.000 +X -os-pe-X 1 3.000 180.000 -2.000 +X -os-pe-X 1 2.000 180.000 1.000 +X -os-pf-X 1 3.000 180.000 -2.000 +X -os-pf-X 1 2.000 180.000 1.000 +X -os-p3-X 2 4.400 0.000 2.000 +X -os-p4-X 2 2.100 180.000 2.000 +X -os-px-X 2 2.100 180.000 2.000 +X -os-p5-X 3 2.400 0.000 2.000 +X -os-py-X 3 2.400 0.000 2.000 +X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol. +X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol. +X -pe-pe-X 1 1.200 180.000 2.000 single bond +X -pf-pf-X 1 1.200 180.000 2.000 single bond +X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol. +X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol. +X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol. +X -p2-p3-X 2 2.400 0.000 1.000 +X -pe-p3-X 2 2.400 0.000 1.000 +X -pf-p3-X 2 2.400 0.000 1.000 +X -p2-p4-X 2 13.300 180.000 2.000 estimated !!! +X -pe-px-X 2 4.900 0.000 2.000 +X -pf-px-X 2 4.900 0.000 2.000 +X -p2-p5-X 3 20.000 180.000 2.000 estimated !!! +X -pe-py-X 3 5.700 0.000 1.000 +X -pf-py-X 3 5.700 0.000 1.000 +X -p2-sh-X 1 1.400 180.000 2.000 +X -pe-sh-X 1 1.400 180.000 2.000 +X -pf-sh-X 1 1.400 180.000 2.000 +X -p2-ss-X 1 1.400 180.000 2.000 +X -pe-ss-X 1 1.400 180.000 2.000 +X -pf-ss-X 1 1.400 180.000 2.000 +X -p2-s4-X 2 13.300 180.000 2.000 estimated !!! +X -pe-sx-X 2 3.000 0.000 2.000 +X -pf-sx-X 2 3.000 0.000 2.000 +X -p2-s6-X 3 20.000 180.000 2.000 estimated !!! +X -pe-sy-X 3 1.200 180.000 3.000 +X -pf-sy-X 3 1.200 180.000 3.000 +X -p3-p3-X 4 2.000 0.000 3.000 +X -p3-p4-X 4 3.600 0.000 1.000 +X -p3-px-X 4 3.600 0.000 1.000 +X -p3-p5-X 6 11.000 180.000 2.000 +X -p3-py-X 6 11.000 180.000 2.000 +X -p3-sh-X 2 9.200 0.000 2.000 +X -p3-ss-X 2 2.300 0.000 3.000 +X -p3-ss-X 2 2.300 0.000 3.000 +X -p3-s4-X 4 15.400 0.000 2.000 +X -p3-sx-X 4 15.400 0.000 2.000 +X -p3-s6-X 6 1.600 0.000 3.000 +X -p3-sy-X 6 1.600 0.000 3.000 +X -p4-p4-X 4 26.600 180.000 2.000 estimated !!! +X -px-px-X 4 5.800 180.000 2.000 +X -p4-p5-X 6 39.900 180.000 2.000 estimated !!! +X -px-py-X 6 1.900 180.000 2.000 +X -p4-s4-X 4 26.600 180.000 2.000 estimated !!! +X -px-sx-X 4 3.400 0.000 1.000 +X -p4-s6-X 6 39.900 180.000 2.000 estimated !!! +X -px-sy-X 6 0.700 0.000 3.000 +X -p4-sh-X 2 0.500 180.000 1.000 +X -px-sh-X 2 0.500 180.000 1.000 +X -p4-ss-X 2 1.200 180.000 2.000 +X -px-ss-X 2 1.200 180.000 2.000 +X -p5-p5-X 9 60.000 180.000 2.000 estimated !!! +X -py-py-X 9 5.400 0.000 2.000 +X -p5-sh-X 3 0.900 0.000 3.000 +X -py-sh-X 3 0.900 0.000 3.000 +X -p5-ss-X 3 11.400 180.000 2.000 +X -py-ss-X 3 11.400 180.000 2.000 +X -p5-s4-X 6 40.000 180.000 2.000 estimated !!! +X -py-sx-X 6 1.600 0.000 3.000 +X -p5-s6-X 9 60.000 180.000 2.000 estimated !!! +X -py-sy-X 9 2.500 0.000 3.000 +X -sh-sh-X 1 5.600 0.000 3.000 +X -sh-ss-X 1 5.300 0.000 3.000 +X -sh-s4-X 2 1.400 0.000 3.000 +X -sh-sx-X 2 1.400 0.000 3.000 +X -sh-s6-X 3 14.000 180.000 2.000 +X -sh-sy-X 3 14.000 180.000 2.000 +X -ss-ss-X 1 0.000 0.000 3.000 +X -ss-s4-X 2 0.600 0.000 3.000 +X -ss-sx-X 2 0.600 0.000 3.000 +X -ss-s6-X 3 9.200 180.000 2.000 +X -ss-sy-X 3 9.200 180.000 2.000 +X -s4-s4-X 4 26.600 180.000 2.000 estimated !!! +X -sx-sx-X 4 2.500 0.000 3.000 +X -s4-s6-X 6 40.000 180.000 2.000 estimated !!! +X -sx-sy-X 6 26.000 180.000 2.000 +X -s6-s6-X 9 60.000 180.000 2.000 estimated !!! +X -sy-sy-X 9 1.400 180.000 2.000 +c3-c -sh-hs 1 2.250 180.000 -2.000 +c3-c -sh-hs 1 1.300 180.000 1.000 +c2-c2-ss-c3 1 1.100 180.000 -2.000 +c2-c2-ss-c3 1 0.700 180.000 3.000 +c2-c2-n -c 1 0.650 180.000 -2.000 +c2-c2-n -c 1 1.200 180.000 1.000 +c -n -p2-c2 1 1.000 180.000 -2.000 +c -n -p2-c2 1 1.900 180.000 1.000 +n -c3-c -n 1 1.700 180.000 -1. +n -c3-c -n 1 2.000 180.000 2. +c -n -c3-c 1 0.850 180.000 -2. +c -n -c3-c 1 0.800 0.000 1. +c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94 +c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94 +c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94 +c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94 +c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94 +c2-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94 +c2-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94 +ce-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94 +ce-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94 +cf-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94 +cf-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94 +hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230 +hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE +c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230 +c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230 +c3-n3-nh-ca 1 1.90 0.0 -2. +c3-n3-nh-ca 1 1.90 0.0 3. +c3-n3-p5-o 1 3.00 180.0 -2. +c3-n3-p5-o 1 2.30 0.0 3. +ca-nh-oh-ho 1 1.20 0.0 -1. +ca-nh-oh-ho 2 3.00 0.0 2. +oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 +oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 +os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 +os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 +h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 +h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 +hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 +hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 +hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999 +hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999 +hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999 +hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999 +ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999 +ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999 +ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999 +ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999 +c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999 +c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999 +c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999 +c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999 +c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999 +c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999 +c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999 +c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999 +c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999 +c3-c3-os-c3 1 0.383 0.0 -3. +c3-c3-os-c3 1 0.1 180.0 2. +c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999 +c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999 +c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999 +c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999 +c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999 +c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK +c3-os-c3-na 1 0.65 0.0 2. Piotr et al. +o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999 +o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999 +os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK +os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK +os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK +os-c3-c3-os 1 1.175 0.0 2. Piotr et al. +os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK +os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK +oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK +oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK +f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999 +cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999 +br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999 +h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 +h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 +h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 +hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 +hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 +hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 + +X -o -c -o 1.1 180. 2. JCC,7,(1986),230 +X -X -c -o 10.5 180. 2. JCC,7,(1986),230 +X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes +X -X -n -hn 1.1 180. 2. JCC,7,(1986),230 +X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230 +X -X -na-hn 1.1 180. 2. JCC,7,(1986),230 +X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230 +X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230 +c -c2-c2-c3 1.1 180. 2. dac guess, 9/94 +c -ca-ca-c3 1.1 180. 2. dac guess, 9/94 +c -c3-n -hn 1.1 180. 2. Junmei et al.1999 +c -c3-n -o 1.1 180. 2. Junmei et al.1999 +c2-c2-na-c3 1.1 180. 2. +c2-c -c2-c3 1.1 180. 2. +c3-o -c -oh 1.1 180. 2. +c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999 +c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999 +c2-hc-c -o 1.1 180. 2. Junmei et al.1999 +c3-o -c -oh 1.1 180. 2. +c3-c2-c2-n2 1.1 180. 2. +c3-c2-c2-na 1.1 180. 2. +c3-ca-ca-n2 1.1 180. 2. +c3-ca-ca-na 1.1 180. 2. +ca-ca-ca-c2 1.1 180. 2. +ca-ca-ca-c3 1.1 180. 2. +ca-ca-ca-f 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-br 1.1 180. 2. Junmei et al.1999 +ca-ca-ca-i 1.1 180. 2. Junmei et al.1999 +ca-ca-c -oh 1.1 180. 2. (not used in tyr!) +ca-ca-na-c3 1.1 180. 2. +ca-c -ca-c3 1.1 180. 2. +ca-hc-c -o 1.1 180. 2. Junmei et al.1999 +ca-n2-ca-n2 1.1 180. 2. dac, 10/94 +hc-o -c -oh 1.1 180. 2. Junmei et al.1999 +hc-o -c -os 1.1 180. 2. +n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94 +n2-ca-ca-c3 1.1 180. 2. +n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94 +na-ca-ca-c3 1.1 180. 2. +na-n2-ca-n2 1.1 180. 2. dac, 10/94 + + hw ow 0000. 0000. 4. flag for fast water + +n na n2 + +MOD4 RE + h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 + h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 + h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 + h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor + h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor + ha 1.4590 0.0150 Spellmeyer + hc 1.4870 0.0157 OPLS + hn 0.6000 0.0157 !Ferguson base pair geom. + ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 + hp 0.6000 0.0157 same to hs (be careful !) + hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP + hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 + hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 + o 1.6612 0.2100 OPLS + oh 1.7210 0.2104 OPLS + os 1.6837 0.1700 OPLS ether + ow 1.7683 0.1520 TIP3P water model + c 1.9080 0.0860 OPLS + c1 1.9080 0.0860 cp C + c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C + c3 1.9080 0.1094 OPLS + ca 1.9080 0.0860 OPLS + cc 1.9080 0.0860 OPLS + cd 1.9080 0.0860 OPLS + ce 1.9080 0.0860 OPLS + cf 1.9080 0.0860 OPLS + cg 1.9080 0.0860 OPLS + ch 1.9080 0.0860 OPLS + cp 1.9080 0.0860 OPLS + cq 1.9080 0.0860 OPLS + cu 1.9080 0.0860 OPLS + cv 1.9080 0.0860 OPLS + cx 1.9080 0.0860 OPLS + cy 1.9080 0.0860 OPLS + n 1.8240 0.1700 OPLS + n1 1.8240 0.1700 OPLS + n2 1.8240 0.1700 OPLS + n3 1.8240 0.1700 OPLS + n4 1.8240 0.1700 OPLS + na 1.8240 0.1700 OPLS + nb 1.8240 0.1700 OPLS + nc 1.8240 0.1700 OPLS + nd 1.8240 0.1700 OPLS + ne 1.8240 0.1700 OPLS + nf 1.8240 0.1700 OPLS + nh 1.8240 0.1700 OPLS + no 1.8240 0.1700 OPLS + s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's + p2 2.1000 0.2000 JCC,7,(1986),230; + p3 2.1000 0.2000 JCC,7,(1986),230; + p4 2.1000 0.2000 JCC,7,(1986),230; + p5 2.1000 0.2000 JCC,7,(1986),230; + pb 2.1000 0.2000 JCC,7,(1986),230; + px 2.1000 0.2000 JCC,7,(1986),230; + py 2.1000 0.2000 JCC,7,(1986),230; + f 1.75 0.061 Gough et al. JCC 13,(1992),963. + cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 + br 2.22 0.320 Junmei + i 2.35 0.40 JCC,7,(1986),230; + +END + + + +---------------------------------------------------------------------------- + Miscellaneous + !!!! gaff is still in development, for some molecules, the current version + may have some problems. Please find the latest parameter file from + www.amber.ucsf.edu/antechamber.html + +(1) Parameters for p4 are not enough +(2) For bond lengty, bond angle and torsional angle parameters, hc and ha + are the generic names of aliphatic and aromatic hydrogen connected + to carbon, respectively. +(3) Defination priority of nitrogen: n>n3, n>n4, n>nh, n2>n, no>n, na>n + n4>nh +(5) Although the four atom types are same, maybe there are several different + parameters correspond to different bond types. You may need to use + additional atom types to apply them correctly (with antechamber package, + you can easily do this). +(4) Polarizabilities: mg2+ 0.120, f- 0.9743 +----------------------------------------------------------------------------