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view CADDSuite-1.1/data/OpenBabel/gaff.dat @ 6:decca54699e3
Uploaded Version 1.1
| author | marcel |
|---|---|
| date | Thu, 12 Jan 2012 11:07:03 -0500 |
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AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end c 12.01 0.616 Sp2 C carbonyl group c1 12.01 0.360 Sp C c2 12.01 0.360 Sp2 C c3 12.01 0.878 Sp3 C ca 12.01 0.360 Sp2 C in pure aromatic systems cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc ce 12.01 0.360 Inner Sp2 carbons in conjugated systems cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce cg 12.01 0.360 Inner Sp carbons in conjugated systems ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg cx 12.01 0.360 Sp3 carbons in triangle systems cy 12.01 0.360 Sp3 carbons in square systems cu 12.01 0.360 Sp2 carbons in triangle systems cv 12.01 0.360 Sp2 carbons in square systems cz 12.01 0.360 Sp2 carbon in guanidine group h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group ha 1.008 0.135 H bonded to aromatic carbon hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group hn 1.008 0.161 H bonded to nitrogen atoms ho 1.008 0.135 Hydroxyl group hp 1.008 0.135 H bonded to phosphate hs 1.008 0.135 Hydrogen bonded to sulphur hw 1.008 0.135 Hydrogen in water hx 1.008 0.135 H bonded to C next to positively charged group f 19.00 0.320 Fluorine cl 35.45 1.910 Chlorine br 79.90 2.880 Bromine i 126.9 4.690 Iodine n 14.01 0.530 Sp2 nitrogen in amide groups n1 14.01 0.530 Sp N n2 14.01 0.530 aliphatic Sp2 N with two connected atoms n3 14.01 0.530 Sp3 N with three connected atoms n4 14.01 0.530 Sp3 N with four connected atoms na 14.01 0.530 Sp2 N with three connected atoms nb 14.01 0.530 Sp2 N in pure aromatic systems nc 14.01 0.530 Sp2 N in non-pure aromatic systems nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc ne 14.01 0.530 Inner Sp2 N in conjugated systems nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne nh 14.01 0.530 Amine N connected one or more aromatic rings no 14.01 0.530 Nitro N o 16.00 0.434 Oxygen with one connected atom oh 16.00 0.465 Oxygen in hydroxyl group os 16.00 0.465 Ether and ester oxygen ow 16.00 0.465 Oxygen in water p2 30.97 1.538 Phosphate with two connected atoms p3 30.97 1.538 Phosphate with three connected atoms, such as PH3 p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2 p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3 pb 30.97 1.538 Sp2 P in pure aromatic systems pc 30.97 1.538 Sp2 P in non-pure aromatic systems pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc pe 30.97 1.538 Inner Sp2 P in conjugated systems pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe px 30.97 1.538 Special p4 in conjugated systems py 30.97 1.538 Special p5 in conjugated systems s 32.06 2.900 S with one connected atom s2 32.06 2.900 S with two connected atom, involved at least one double bond s4 32.06 2.900 S with three connected atoms s6 32.06 2.900 S with four connected atoms sh 32.06 2.900 Sp3 S connected with hydrogen ss 32.06 2.900 Sp3 S in thio-ester and thio-ether sx 32.06 2.900 Special s4 in conjugated systems sy 32.06 2.900 Special s6 in conjugated systems hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss ow-hw 553.0 0.9572 TIP3P_Water 1 br-br 123.2 2.5420 SOURCE1 4 0.0000 br-c1 352.7 1.7870 SOURCE2 4 0.0024 br-c2 278.7 1.8830 SOURCE1 31 0.0000 br-c 240.3 1.9460 SOURCE2 2 0.0285 br-c3 229.5 1.9660 SOURCE1 100 0.0000 br-ca 269.6 1.8970 SOURCE1 127 0.0058 br-cc 277.6 1.8847 SOURCE4 39 0.0068 br-cx 261.4 1.9100 SOURCE1 8 0.0000 br-i 142.4 2.6710 SOURCE1 2 0.0245 br-n1 330.4 1.8600 SOUECE3 1 br-n2 219.0 2.0380 SOURCE3 5 0.1082 br-n 320.2 1.8730 SOURCE3 4 0.0046 br-n3 265.9 1.9520 SOURCE3 2 0.0000 br-n4 282.4 1.9260 SOURCE3 3 0.0013 br-na 237.3 2.0020 SOURCE3 7 0.2156 br-nh 270.9 1.9440 SOURCE3 1 0.0000 br-no 191.0 2.1010 SOURCE3 1 0.0000 br-o 278.9 1.8000 SOUECE3 1 br-oh 237.2 1.8660 SOURCE3 1 0.0000 br-os 225.6 1.8870 SOURCE3 2 0.0000 br-p2 174.3 2.2100 SOURCE3 9 0.0510 br-p3 167.0 2.2310 SOURCE3 3 0.0101 br-p4 188.8 2.1710 SOUECE3 1 br-p5 179.3 2.1960 SOURCE3 3 0.0099 br-s 170.6 2.2200 SOUECE3 1 br-s4 134.3 2.3410 SOURCE3 1 0.0000 br-s6 172.7 2.2140 SOURCE3 3 0.0443 br-sh 174.4 2.2090 SOURCE3 1 0.0000 br-ss 176.6 2.2030 SOURCE3 3 0.0035 c1-c1 986.2 1.1810 SOURCE1 265 0.0031 c1-c2 625.0 1.3070 SOURCE1 18 0.0000 c1-c3 368.3 1.4700 SOURCE1 215 0.0017 c1-ca 404.1 1.4400 SOUECE3 1 c1-ce 607.4 1.3153 SOURCE4 6 0.0086 c1-cg 845.8 1.2220 SOURCE3 22 0.0101 c1-ch 845.8 1.2220 SOURCE3 22 same_as_c1-cg c1-cl 419.7 1.6310 SOURCE2 6 0.0050 c1-cx 399.1 1.4440 SOURCE1 38 0.0000 c1-f 469.4 1.2700 SOURCE2 2 0.0085 c1-ha 375.9 1.0660 SOURCE3 63 0.0035 c1-hc 385.6 1.0600 SOUECE3 1 c1-i 318.8 1.9890 SOURCE2 4 0.0032 c1-n1 1014.5 1.1380 SOURCE1 170 0.0055 c1-n2 769.8 1.2100 SOURCE3 5 0.0115 c1-n3 409.8 1.3920 SOURCE2 1 0.0000 c1-n4 378.2 1.4170 SOURCE3 3 0.0032 c1-n 503.0 1.3300 SOUECE3 1 c1-na 452.0 1.3620 SOURCE3 8 0.0034 c1-ne 803.3 1.1986 SOURCE4 10 0.0088 c1-nf 803.3 1.1986 SOURCE4 10 same_as_c1-ne c1-nh 485.0 1.3408 SOURCE4 11 0.0037 c1-no 393.0 1.4050 SOURCE3 3 0.0005 c1-o 777.0 1.1660 SOURCE2 9 0.0052 c1-oh 435.6 1.3260 SOURCE3 1 0.0000 c1-os 437.1 1.3250 SOURCE3 3 0.0148 c1-p2 289.3 1.7700 SOUECE3 1 c1-p3 275.1 1.7900 SOUECE3 1 c1-p4 275.1 1.7900 SOUECE3 1 c1-p5 302.2 1.7530 SOURCE3 2 0.0000 c1-s2 410.0 1.5950 SOURCE3 1 0.0000 c1-s 371.8 1.6300 SOURCE1 14 0.0000 c1-s4 272.9 1.7460 SOURCE3 2 0.0000 c1-s6 290.4 1.7220 SOURCE3 2 0.0000 c1-sh 324.5 1.6800 SOUECE3 1 c1-ss 325.4 1.6790 SOURCE1 10 0.0000 c2-c2 589.7 1.3240 SOURCE1 974 0.0096 c2-c3 328.3 1.5080 SOURCE1 2536 0.0021 c2-ca 357.2 1.4800 SOUECE3 1 c2-cc 522.6 1.3600 SOURCE1 771 0.0185 c2-cd 522.6 1.3600 SOURCE1 771 0.0185 c2-ce 560.5 1.3390 SOURCE3 62 0.0128 c2-cf 560.5 1.3390 SOURCE3 62 same_as_c2-ce c2-cl 328.8 1.7220 SOURCE1 163 0.0098 c2-cu 573.9 1.3320 SOURCE2 1 0.0000 c2-cx 353.3 1.4836 SOURCE4 26 0.0064 c2-cy 331.7 1.5046 SOURCE4 9 0.0053 c2-f 368.7 1.3400 SOURCE1 34 0.0000 c2-h4 348.6 1.0840 SOURCE3 40 0.0058 c2-h5 338.0 1.0915 SOURCE4 42 0.0017 c2-ha 344.3 1.0870 SOURCE3 797 0.0046 c2-hc 344.3 1.0870 SOURCE3 789 0.0046 c2-hx 350.1 1.0830 SOURCE3 3 0.0008 c2-i 223.2 2.1530 SOURCE3 2 0.0000 c2-n1 546.0 1.3060 SOURCE3 4 0.0161 c2-n2 581.1 1.2880 SOURCE1 103 0.0100 c2-n3 486.3 1.3400 SOUECE3 1 c2-n 390.5 1.4070 SOURCE3 9 0.0124 c2-n4 309.1 1.4820 SOURCE3 5 0.0064 c2-na 411.1 1.3910 SOURCE3 31 0.0289 c2-nc 533.0 1.3130 SOURCE1 99 0.0095 c2-nd 533.0 1.3130 SOURCE1 99 same_as_c2-nc c2-ne 597.7 1.2800 SOURCE3 37 0.0110 c2-nf 597.7 1.2800 SOURCE3 37 same_as_c2-ne c2-nh 462.6 1.3550 SOURCE3 38 0.0413 c2-no 345.6 1.4457 SOURCE4 7 0.0087 c2-o 623.6 1.2244 SOURCE4 15 0.0036 c2-oh 425.4 1.3330 SOURCE1 53 0.0000 c2-os 392.6 1.3570 SOURCE1 315 0.0097 c2-p2 375.9 1.6700 SOURCE3 62 0.0147 c2-p3 246.6 1.8340 SOURCE3 5 0.0042 c2-p4 254.0 1.8220 SOUECE3 1 c2-p5 228.2 1.8658 SOURCE4 5 0.0025 c2-pe 355.3 1.6910 SOURCE3 52 0.0542 c2-pf 355.3 1.6910 SOURCE3 52 same_as_c2-pe c2-s2 393.1 1.6100 SOURCE2 1 0.0000 c2-s 281.5 1.7340 SOURCE3 4 0.0034 c2-s4 263.2 1.7600 SOUECE3 1 c2-s6 263.2 1.7600 SOUECE3 1 c2-sh 252.0 1.7771 SOURCE4 5 0.0037 c2-ss 280.0 1.7360 SOURCE1 209 0.0155 c3-c3 303.1 1.5350 SOURCE1 14664 0.0048 c3-ca 323.5 1.5130 SOURCE1 1813 0.0000 c3-cc 337.3 1.4990 SOURCE3 50 0.0096 c3-cd 337.3 1.4990 SOURCE3 50 0.0096 c3-ce 331.3 1.5050 SOURCE3 9 0.0024 c3-cf 331.3 1.5050 SOURCE3 9 same_as_c3-ce c3-cl 279.0 1.7860 SOURCE1 267 0.0194 c3-cu 359.4 1.4780 SOURCE1 7 0.0000 c3-cv 347.6 1.4890 SOURCE1 11 0.0000 c3-cx 322.5 1.5140 SOURCE1 712 0.0045 c3-cy 308.5 1.5290 SOURCE1 376 0.0000 c3-f 363.8 1.3440 SOURCE1 617 0.0281 c3-h1 335.9 1.0930 SOURCE3 2175 0.0082 c3-h2 326.4 1.1000 SOURCE3 66 0.0280 c3-h3 333.4 1.0948 SOURCE4 25 0.0026 c3-hc 337.3 1.0920 SOURCE3 2815 0.0059 c3-hx 338.7 1.0910 SOURCE3 146 0.0066 c3-i 219.1 2.1620 SOURCE1 15 0.0000 c3-n1 325.1 1.4700 SOURCE3 0 c3-n2 313.8 1.4770 SOURCE1 129 0.0138 c3-n 330.6 1.4600 SOURCE1 187 0.0079 c3-n3 320.6 1.4700 SOURCE1 1678 0.0017 c3-n4 293.6 1.4990 SOURCE1 1370 0.0000 c3-na 334.7 1.4560 SOURCE3 23 0.0119 c3-nc 334.7 1.4560 SOURCE3 9 0.0109 c3-nd 334.7 1.4560 SOURCE3 9 same_as_c3-nc c3-nh 332.7 1.4580 SOURCE3 27 0.0085 c3-no 265.4 1.5330 SOURCE1 83 0.0212 c3-o 449.9 1.3165 SOURCE4 8 0.0193 c3-oh 314.1 1.4260 SOURCE1 914 0.0129 c3-os 301.5 1.4390 SOURCE1 3123 0.0126 c3-p2 234.3 1.8550 SOURCE3 9 0.0125 c3-p3 240.6 1.8440 SOURCE3 109 0.0107 c3-p4 247.2 1.8330 SOURCE3 29 0.0138 c3-p5 259.7 1.8130 SOURCE1 84 0.0000 c3-px 252.7 1.8240 SOURCE3 28 0.0098 c3-py 259.7 1.8130 SOURCE3 13 0.0163 c3-s 212.9 1.8450 SOURCE3 4 0.0185 c3-s4 233.8 1.8070 SOURCE1 139 0.0023 c3-s6 254.0 1.7740 SOURCE1 118 0.0103 c3-sh 225.3 1.8220 SOURCE3 12 0.0051 c3-ss 225.8 1.8210 SOURCE1 358 0.0075 c3-sx 232.6 1.8090 SOURCE3 30 0.0067 c3-sy 248.9 1.7820 SOURCE3 31 0.0039 ca-ca 478.4 1.3870 SOURCE1 6228 0.0147 ca-cc 411.7 1.4340 SOURCE1 80 0.0000 ca-cd 411.7 1.4340 SOURCE1 80 0.0000 ca-ce 366.0 1.4720 SOURCE1 71 0.0030 ca-cf 366.0 1.4720 SOURCE1 71 0.0030 ca-cg 406.6 1.4380 SOURCE1 71 0.0045 ca-ch 406.6 1.4380 SOURCE1 71 0.0045 ca-cl 322.8 1.7290 SOURCE1 704 0.0095 ca-cp 466.1 1.3950 SOURCE3 14 0.0110 ca-cq 457.4 1.4009 SOURCE4 14 0.0058 ca-cx 350.8 1.4860 SOURCE1 98 0.0118 ca-cy 323.0 1.5135 SOURCE4 8 0.0043 ca-f 363.8 1.3440 SOURCE1 205 0.0089 ca-h4 342.9 1.0880 SOURCE3 57 0.0026 ca-h5 347.2 1.0850 SOURCE3 15 0.0048 ca-ha 344.3 1.0870 SOURCE3 1496 0.0045 ca-i 252.4 2.0950 SOURCE1 51 0.0000 ca-n1 398.1 1.4000 SOURCE3 0 ca-n2 551.6 1.3030 SOURCE4 7 0.0058 ca-n 372.3 1.4220 SOURCE3 9 0.0098 ca-n4 325.6 1.4650 SOURCE1 23 0.0000 ca-na 470.3 1.3500 SOURCE1 150 0.0103 ca-nb 483.1 1.3420 SOURCE3 104 0.0076 ca-nc 492.9 1.3360 SOURCE1 1826 0.0020 ca-nd 492.9 1.3360 SOURCE1 1826 0.0020 ca-ne 361.8 1.4310 SOURCE1 52 0.0000 ca-nf 361.8 1.4310 SOURCE1 52 0.0000 ca-nh 449.0 1.3640 SOURCE1 137 0.0085 ca-no 322.6 1.4680 SOURCE1 556 0.0000 ca-o 610.0 1.2304 SOURCE4 5 0.0026 ca-oh 386.1 1.3620 SOURCE1 551 0.0000 ca-os 372.4 1.3730 SOURCE1 1092 0.0071 ca-p2 243.0 1.8400 SOUECE3 1 ca-p3 252.7 1.8240 SOURCE1 145 0.0187 ca-p4 264.3 1.8060 SOUECE3 1 ca-p5 271.6 1.7950 SOURCE1 571 0.0028 ca-pe 249.6 1.8290 SOURCE3 10 0.0042 ca-pf 249.6 1.8290 SOURCE3 10 0.0042 ca-px 252.1 1.8250 SOURCE3 5 0.0168 ca-py 268.3 1.7999 SOURCE4 5 0.0072 ca-s 277.9 1.7390 SOURCE3 2 0.0000 ca-s4 245.2 1.7880 SOURCE1 51 0.0048 ca-s6 263.9 1.7590 SOURCE1 229 0.0036 ca-sh 251.3 1.7783 SOURCE4 12 0.0041 ca-ss 256.6 1.7700 SOURCE1 297 0.0041 ca-sx 223.5 1.8252 SOURCE4 24 0.0032 ca-sy 247.7 1.7840 SOURCE3 13 0.0094 c -c1 379.8 1.4600 SOUECE3 1 c -c2 449.9 1.4060 SOURCE3 2 0.0370 c -c 290.1 1.5500 SOURCE1 31 0.0100 c -c3 328.3 1.5080 SOURCE1 2949 0.0060 c -ca 349.7 1.4870 SOURCE1 480 0.0055 c -cc 377.4 1.4620 SOURCE3 132 0.0210 cc-cc 418.3 1.4290 SOURCE1 740 0.0069 cc-cd 504.0 1.3710 SOURCE3 523 0.0217 cc-ce 391.4 1.4502 SOURCE4 157 0.0098 cc-cf 521.7 1.3605 SOURCE4 27 0.0086 cc-cg 420.9 1.4270 SOURCE1 560 0.0000 cc-ch 420.9 1.4270 SOURCE1 560 0.0000 cc-cl 317.1 1.7359 SOURCE4 55 0.0078 cc-cx 369.3 1.4691 SOURCE4 18 0.0037 c -cd 377.4 1.4620 SOURCE3 132 0.0210 c -ce 363.8 1.4740 SOURCE1 601 0.0105 c -cf 363.8 1.4740 SOURCE1 601 0.0105 cc-f 368.6 1.3401 SOURCE4 24 0.0034 c -cg 389.3 1.4520 SOURCE3 2 0.0000 c -ch 389.3 1.4520 SOURCE3 2 same_as_c-cg cc-h4 350.1 1.0830 SOURCE3 599 0.0037 cc-h5 356.0 1.0790 SOURCE3 40 0.0051 cc-ha 347.2 1.0850 SOURCE3 740 0.0039 c -cl 293.5 1.7660 SOURCE3 6 0.0250 cc-n2 572.5 1.2923 SOURCE4 61 0.0067 cc-n 426.0 1.3800 SOURCE3 56 0.0109 cc-n4 299.0 1.4930 SOURCE4 7 0.0148 cc-na 438.8 1.3710 SOURCE3 440 0.0144 cc-nc 431.6 1.3760 SOURCE1 88 0.0000 cc-nd 494.6 1.3350 SOURCE3 203 0.0239 cc-ne 427.4 1.3790 SOURCE4 30 0.0126 cc-nf 580.1 1.2885 SOURCE4 10 0.0112 cc-nh 449.0 1.3640 SOURCE3 6 0.0040 cc-no 367.4 1.4262 SOURCE4 133 0.0061 cc-oh 411.8 1.3427 SOURCE4 64 0.0073 cc-os 376.1 1.3700 SOURCE3 86 0.0192 cc-pd 318.2 1.7330 SOURCE3 84 0.0161 cc-sh 257.9 1.7681 SOURCE4 8 0.0027 cc-ss 279.3 1.7370 SOURCE3 52 0.0194 cc-sx 231.3 1.8113 SOURCE4 16 0.0050 cc-sy 245.7 1.7872 SOURCE4 33 0.0105 c -cu 441.4 1.4120 SOURCE2 1 0.0000 c -cx 350.8 1.4860 SOURCE1 105 0.0000 c -cy 308.5 1.5290 SOURCE1 18 0.0000 cd-cd 418.3 1.4290 SOURCE1 740 0.0069 cd-ce 504.8 1.3705 SOURCE4 43 0.0138 cd-cf 381.8 1.4583 SOURCE4 92 0.0079 cd-cg 420.9 1.4270 SOURCE1 560 0.0000 cd-ch 420.9 1.4270 SOURCE1 560 0.0000 cd-cl 317.3 1.7356 SOURCE4 11 0.0080 cd-cx 358.6 1.4787 SOURCE4 6 0.0029 cd-cy 330.9 1.5054 SOURCE4 10 0.0008 cd-h4 350.1 1.0830 SOURCE3 599 0.0037 cd-h5 356.0 1.0790 SOURCE3 40 0.0051 cd-ha 347.2 1.0850 SOURCE3 740 0.0039 cd-n2 577.7 1.2897 SOURCE4 20 0.0086 cd-n 426.0 1.3800 SOURCE3 56 0.0109 cd-na 438.8 1.3710 SOURCE3 440 0.0144 cd-nc 494.6 1.3350 SOURCE3 203 0.0239 cd-nd 431.6 1.3760 SOURCE1 88 0.0000 cd-ne 554.1 1.3017 SOURCE4 13 0.0118 cd-nh 449.0 1.3640 SOURCE3 6 0.0040 cd-oh 404.7 1.3479 SOURCE4 57 0.0063 cd-os 376.1 1.3700 SOURCE3 86 0.0192 cd-pc 318.2 1.7330 SOURCE3 84 same_as_cc-pd cd-ss 279.3 1.7370 SOURCE3 52 0.0194 cd-sy 251.7 1.7777 SOURCE4 22 0.0034 ce-ce 390.5 1.4510 SOURCE1 66 0.0060 ce-cf 562.4 1.3380 SOURCE1 543 0.0045 ce-cg 415.6 1.4310 SOURCE1 22 0.0000 ce-ch 415.6 1.4310 SOURCE1 22 0.0000 ce-cl 292.6 1.7671 SOURCE4 24 0.0062 ce-cx 337.0 1.4993 SOURCE4 5 0.0066 ce-cy 323.0 1.5135 SOURCE4 17 0.0024 ce-h4 337.8 1.0916 SOURCE4 125 0.0033 ce-ha 341.5 1.0890 SOURCE3 55 0.0056 ce-n1 540.3 1.3090 SOURCE4 10 0.0027 ce-n2 599.8 1.2790 SOURCE1 75 0.0000 ce-n 369.2 1.4246 SOURCE4 130 0.0066 ce-na 373.8 1.4207 SOURCE4 5 0.0051 ce-ne 381.8 1.4140 SOURCE3 7 0.0103 ce-nf 571.9 1.2926 SOURCE4 15 0.0042 ce-nh 410.8 1.3912 SOURCE4 148 0.0104 ce-oh 395.9 1.3545 SOURCE4 23 0.0100 ce-os 370.6 1.3745 SOURCE4 39 0.0077 ce-p2 259.1 1.8140 SOUECE3 1 ce-pe 256.5 1.8180 SOURCE3 8 0.0108 ce-px 254.6 1.8210 SOURCE3 6 0.0046 ce-py 272.3 1.7940 SOURCE3 5 0.0045 ce-s 324.5 1.6800 SOUECE3 1 ce-ss 243.6 1.7906 SOURCE4 10 0.0064 ce-sx 239.7 1.7970 SOURCE3 5 0.0082 ce-sy 248.9 1.7820 SOURCE3 5 0.0114 c -f 387.9 1.3250 SOURCE2 6 0.0147 cf-cf 390.5 1.4510 SOURCE1 66 0.0060 cf-cg 415.6 1.4310 SOURCE1 22 0.0000 cf-ch 415.6 1.4310 SOURCE1 22 0.0000 cf-h4 334.5 1.0940 SOURCE4 19 0.0019 cf-ha 341.5 1.0890 SOURCE3 55 0.0056 cf-n1 522.2 1.3190 SOURCE3 3 0.0121 cf-n2 599.8 1.2790 SOURCE1 75 same_as_ce-n2 cf-n 362.6 1.4303 SOURCE4 6 0.0082 cf-ne 575.1 1.2910 SOURCE4 27 0.0083 cf-nf 381.8 1.4140 SOURCE3 7 same_as_ce-ne cf-nh 423.0 1.3822 SOURCE4 20 0.0102 cf-oh 414.4 1.3408 SOURCE4 14 0.0084 cf-os 387.2 1.3612 SOURCE4 6 0.0111 cf-p2 259.1 1.8140 SOUECE3 1 same_as_ce-p2 cf-pf 256.5 1.8180 SOURCE3 8 same_as_ce-pe cf-px 254.6 1.8210 SOURCE3 6 same_as_ce-px cf-py 272.3 1.7940 SOURCE3 5 same_as_ce-py cf-s 324.5 1.6800 SOUECE3 1 same_as_ce-s cf-sx 239.7 1.7970 SOURCE3 5 same_as_ce-sx cf-sy 248.9 1.7820 SOURCE3 5 same_as_ce-sy cg-cg 494.2 1.3770 SOURCE1 42 0.0000 cg-ch 949.5 1.1910 SOURCE1 80 0.0015 cg-n1 994.7 1.1430 SOURCE1 316 0.0018 cg-ne 509.5 1.3262 SOURCE4 17 0.0009 cg-pe 429.8 1.6210 SOURCE3 11 0.2008 c -h4 310.5 1.1123 SOURCE4 125 0.0023 c -h5 319.4 1.1053 SOURCE4 42 0.0028 c -ha 325.1 1.1010 SOURCE3 53 0.0102 ch-ch 494.2 1.3770 SOURCE1 42 0.0000 ch-n1 994.7 1.1430 SOURCE1 316 0.0018 ch-nf 509.5 1.3262 SOURCE4 17 same_as_cg-ne ch-pf 429.8 1.6210 SOURCE3 11 same_as_cg-pe c -i 198.9 2.2090 SOURCE3 4 0.0365 cl-cl 143.3 2.2670 SOURCE1 2 0.0395 cl-cx 301.8 1.7550 SOURCE1 64 0.0000 cl-cy 292.0 1.7680 SOURCE2 2 0.0070 cl-f 298.6 1.6480 SOURCE2 2 0.0500 cl-i 163.5 2.5500 SOURCE1 6 0.0893 cl-n1 431.6 1.6300 SOUECE3 1 cl-n2 263.4 1.8190 SOURCE3 6 0.1020 cl-n3 290.4 1.7800 SOURCE4 5 0.0021 cl-n 344.2 1.7140 SOURCE4 5 0.0005 cl-n4 311.1 1.7530 SOURCE3 4 0.0098 cl-na 253.2 1.8350 SOURCE3 7 0.2083 cl-nh 303.2 1.7630 SOURCE3 1 0.0000 cl-no 250.1 1.8400 SOURCE2 1 0.0000 cl-o 557.6 1.4830 SOURCE3 4 0.0000 cl-oh 309.7 1.6900 SOURCE2 1 0.0000 cl-os 278.8 1.7300 SOURCE3 4 0.0000 cl-p2 217.5 2.0700 SOURCE3 6 0.0108 cl-p3 249.4 2.0080 SOURCE1 111 0.0000 cl-p4 249.4 2.0080 SOURCE1 111 0.0000 cl-p5 249.4 2.0080 SOURCE1 111 0.0000 cl-pb 255.6 1.9970 SOURCE1 46 0.0000 cl-s 208.7 2.0720 SOURCE1 6 0.0000 cl-s2 172.7 2.1610 SOURCE2 1 0.0000 cl-s4 208.7 2.0720 SOURCE1 6 0.0000 cl-s6 208.7 2.0720 SOURCE1 6 0.0000 cl-sh 208.7 2.0720 SOURCE1 6 0.0000 cl-ss 208.7 2.0720 SOURCE1 6 0.0000 cl-sx 208.7 2.0720 SOURCE1 6 0.0000 cl-sy 208.7 2.0720 SOURCE1 6 0.0000 c -n2 374.6 1.4200 SOUECE3 1 c -n4 255.5 1.5460 SOURCE3 4 0.0388 c -n 478.2 1.3450 SOURCE1 1235 0.0215 c -nc 428.3 1.3784 SOURCE4 70 0.0128 c -nd 391.2 1.4064 SOURCE4 54 0.0130 c -ne 408.6 1.3929 SOURCE4 47 0.0136 c -nf 404.8 1.3958 SOURCE4 5 0.0122 c -no 260.1 1.5400 SOUECE3 1 c -o 648.0 1.2140 SOURCE1 3682 0.0165 c -oh 466.4 1.3060 SOURCE1 271 0.0041 c -os 411.3 1.3430 SOURCE1 1044 0.0171 c -p2 210.3 1.9000 SOUECE3 1 c -p3 219.0 1.8830 SOURCE3 6 0.0129 c -p4 220.6 1.8800 SOUECE3 1 c -p5 219.8 1.8815 SOURCE4 11 0.0078 cp-cp 346.5 1.4900 SOURCE1 242 0.0010 cp-cq 419.3 1.4282 SOURCE4 7 0.0034 c -pe 204.9 1.9110 SOURCE3 3 0.0025 c -pf 204.9 1.9110 SOURCE3 3 same_as_c-pe cp-na 420.5 1.3840 SOURCE4 7 0.0181 cp-nb 486.7 1.3398 SOURCE4 70 0.0062 c -px 208.3 1.9040 SOURCE3 1 0.0000 c -py 227.6 1.8670 SOURCE3 6 0.0199 cq-cq 346.5 1.4900 SOURCE1 242 0.0010 c -s 328.9 1.6750 SOURCE1 401 0.0128 c -s4 200.4 1.8700 SOUECE3 1 c -s6 200.4 1.8700 SOUECE3 1 c -sh 249.6 1.7810 SOURCE3 6 0.0171 c -ss 261.9 1.7620 SOURCE1 20 0.0000 c -sx 193.3 1.8850 SOURCE3 5 0.0088 c -sy 202.8 1.8650 SOURCE3 5 0.0085 cu-cu 653.7 1.2940 SOURCE1 10 0.0000 cu-cx 327.3 1.5090 SOURCE1 20 0.0000 cu-ha 353.0 1.0810 SOURCE2 3 0.0111 cv-cv 568.1 1.3350 SOURCE1 25 0.0000 cv-cy 323.5 1.5130 SOURCE1 50 0.0000 cv-ha 344.3 1.0870 SOURCE3 2 0.0000 cx-cv 328.3 1.5080 SOURCE1 2536 as cx-cx 337.3 1.4990 SOURCE1 1204 0.0183 cx-cy 321.5 1.5150 SOURCE3 2 0.0000 cx-f 347.2 1.3580 SOURCE2 3 0.0050 cx-h1 344.3 1.0870 SOURCE3 10 0.0017 cx-h2 350.1 1.0830 SOURCE3 2 0.0000 cx-hc 345.8 1.0860 SOURCE3 44 0.0011 cx-hx 347.2 1.0850 SOURCE4 5 0.0002 cx-n2 309.1 1.4820 SOURCE3 2 0.0000 cx-n3 318.7 1.4720 SOURCE1 134 0.0000 cx-n 350.6 1.4411 SOURCE4 11 0.0092 cx-na 329.0 1.4616 SOURCE4 11 0.0016 cx-nh 336.7 1.4541 SOURCE4 83 0.0076 cx-oh 387.4 1.3610 SOURCE3 3 0.0018 cx-os 320.1 1.4200 SOURCE3 7 0.0222 cx-p3 227.6 1.8670 SOURCE2 1 0.0000 cx-s4 225.3 1.8220 SOURCE2 1 0.0000 cx-s6 283.7 1.7310 SOURCE2 1 0.0000 cx-ss 229.2 1.8150 SOURCE2 1 0.0000 cy-cy 286.8 1.5540 SOURCE1 742 0.0041 cy-f 355.5 1.3509 SOURCE4 8 0.0047 cy-h1 330.4 1.0970 SOURCE3 17 0.0058 cy-h2 335.8 1.0931 SOURCE4 80 0.0019 cy-hc 334.5 1.0940 SOURCE3 63 0.0014 cy-n 321.3 1.4693 SOURCE4 250 0.0102 cy-n3 307.2 1.4840 SOURCE1 21 0.0000 cy-oh 325.2 1.4150 SOURCE3 2 0.0000 cy-os 308.6 1.4316 SOURCE4 23 0.0136 cy-s6 209.6 1.8514 SOURCE4 9 0.0166 cy-ss 211.3 1.8481 SOURCE4 78 0.0080 cz-nh 487.8 1.3391 SOURCE4 32 0.0045 f -n1 375.7 1.4100 SOUECE3 1 f -n2 337.5 1.4440 SOURCE3 5 0.0377 f -n3 380.6 1.4060 SOURCE1 9 0.0000 f -n 391.7 1.3970 SOURCE3 3 0.0112 f -n4 526.8 1.3080 SOURCE3 2 0.0000 f -na 374.5 1.4110 SOURCE3 7 0.0611 f -nh 357.1 1.4260 SOURCE3 3 0.0085 f -no 314.4 1.4670 SOURCE2 1 0.0000 f -o 442.2 1.3300 SOUECE3 1 f -oh 305.4 1.4440 SOURCE3 1 0.0000 f -os 326.2 1.4230 SOURCE3 2 0.0000 f -p2 287.3 1.5360 SOURCE3 7 0.2054 f -p3 254.5 1.5780 SOURCE2 8 0.0103 f -p4 246.0 1.5900 SOUECE3 1 f -p5 253.8 1.5790 SOURCE1 72 0.0000 f -s2 244.4 1.6430 SOURCE2 1 0.0000 f -s 233.3 1.6600 SOUECE3 1 f -s4 282.4 1.5910 SOURCE2 4 0.0065 f -s6 312.1 1.5560 SOURCE2 5 0.0220 f -sh 240.4 1.6490 SOURCE3 1 0.0000 f -ss 250.5 1.6340 SOURCE3 3 0.0156 hn-n1 455.1 0.9860 SOURCE2 1 0.0000 hn-n2 375.5 1.0290 SOURCE3 108 0.0096 hn-n3 394.1 1.0180 SOURCE3 157 0.0086 hn-n 410.2 1.0090 SOURCE3 149 0.0098 hn-n4 369.0 1.0330 SOURCE3 264 0.0082 hn-na 406.6 1.0110 SOURCE3 46 0.0107 hn-nh 401.2 1.0140 SOURCE3 209 0.0091 hn-no 385.6 1.0230 SOURCE3 1 0.0000 ho-o 357.9 0.9810 SOURCE3 1 0.0000 ho-oh 369.6 0.9740 SOURCE3 367 0.0105 hp-p2 385.1 1.3360 SOURCE3 87 0.1706 hp-p3 303.1 1.4090 SOURCE3 101 0.0617 hp-p4 368.7 1.3490 SOURCE3 17 0.1577 hp-p5 305.0 1.4070 SOURCE3 7 0.0062 hs-s 286.4 1.3530 SOURCE3 1 0.0000 hs-s4 266.4 1.3750 SOURCE3 5 0.0004 hs-s6 280.8 1.3590 SOURCE3 5 0.0015 hs-sh 302.2 1.3370 SOURCE3 98 0.0486 i -i 109.2 2.9170 SOURCE1 1 0.0000 i -n1 302.1 2.0600 SOUECE3 1 i -n2 182.6 2.3040 SOURCE3 6 0.1186 i -n 278.3 2.0980 SOURCE3 5 0.0156 i -n3 231.8 2.1850 SOURCE3 3 0.0437 i -n4 246.6 2.1550 SOURCE3 3 0.0168 i -na 260.5 2.1290 SOURCE3 8 0.1276 i -nh 249.2 2.1500 SOURCE3 1 0.0000 i -no 211.0 2.2310 SOURCE3 1 0.0000 i -o 323.8 1.9800 SOUECE3 1 i -oh 247.9 2.1010 SOURCE3 2 0.0000 i -os 233.6 2.1290 SOURCE3 3 0.0146 i -p2 108.2 2.6430 SOURCE3 6 0.0297 i -p3 123.6 2.5660 SOURCE3 3 0.0016 i -p4 183.0 2.3520 SOURCE3 4 0.2600 i -p5 117.3 2.5960 SOURCE3 3 0.0143 i -s 175.1 2.4300 SOUECE3 1 i -s4 82.8 2.8700 SOUECE3 1 i -s6 82.8 2.8700 SOURCE3 1 0.0000 i -sh 138.5 2.5600 SOUECE3 1 i -ss 135.9 2.5710 SOURCE3 3 0.0065 n1-n1 1221.7 1.1240 SOURCE1 19 0.0000 n1-n2 857.4 1.2160 SOURCE1 19 0.0000 n1-n3 535.7 1.3500 SOUECE3 1 n1-n4 518.2 1.3600 SOUECE3 1 n1-na 535.7 1.3500 SOUECE3 1 n1-nc 857.4 1.2160 SOURCE1 38 0.0000 n1-nd 857.4 1.2160 SOURCE1 38 0.0000 n1-ne 751.9 1.2520 SOURCE2 1 0.0000 n1-nf 751.9 1.2520 SOURCE2 1 same_as_n1-ne n1-nh 553.9 1.3400 SOUECE3 1 n1-no 454.8 1.4000 SOUECE3 1 n1-o 617.5 1.2770 SOURCE3 5 0.0438 n1-oh 569.8 1.3000 SOUECE3 1 n1-os 550.5 1.3100 SOUECE3 1 n1-p2 358.8 1.6780 SOURCE3 2 0.0282 n1-p3 376.7 1.6600 SOUECE3 1 n1-p4 353.0 1.6800 SOURCE3 0 n1-p5 482.7 1.5710 SOURCE1 132 0.0000 n1-s2 604.3 1.4490 SOURCE2 2 0.0010 n1-s 328.7 1.6590 SOURCE3 6 0.0789 n1-s4 336.8 1.6500 SOUECE3 1 n1-s6 670.3 1.4160 SOURCE2 2 0.0000 n1-sh 376.1 1.6100 SOUECE3 1 n1-ss 376.1 1.6100 SOUECE3 1 n2-n2 702.7 1.2710 SOURCE3 27 0.0347 n2-n3 574.8 1.3290 SOURCE2 1 0.0000 n2-n4 200.8 1.6790 SOURCE3 7 0.3138 n2-na 503.9 1.3685 SOURCE4 18 0.0066 n2-nc 743.9 1.2550 SOURCE1 13 0.0000 n2-nd 743.9 1.2550 SOURCE1 13 same_as_n2_nc n2-ne 685.5 1.2780 SOURCE3 30 0.0302 n2-nf 685.5 1.2780 SOURCE3 30 same_as_n2-ne n2-nh 525.1 1.3560 SOURCE3 22 0.0300 n2-no 231.9 1.6260 SOURCE3 4 0.1933 n2-o 789.9 1.2090 SOURCE3 20 0.0344 n2-oh 416.2 1.3940 SOURCE1 67 0.0000 n2-os 400.5 1.4060 SOURCE3 10 0.0147 n2-p2 438.3 1.6050 SOURCE3 35 0.0737 n2-p3 286.5 1.7640 SOURCE3 7 0.0374 n2-p4 317.7 1.7240 SOUECE3 1 n2-p5 445.8 1.5990 SOURCE1 7 0.0000 n2-pe 527.9 1.5400 SOURCE3 20 0.1392 n2-pf 527.9 1.5400 SOURCE3 20 same_as_n2-pe n2-s2 499.0 1.5120 SOURCE2 1 0.0000 n2-s4 376.1 1.6100 SOUECE3 1 n2-s 458.1 1.5410 SOURCE1 37 0.0000 n2-s6 444.6 1.5513 SOURCE4 5 0.0011 n2-sh 266.6 1.7380 SOURCE3 5 0.0511 n2-ss 331.4 1.6560 SOURCE1 36 0.0000 n3-n3 383.6 1.4540 SOURCE1 44 0.0000 n3-n4 434.9 1.4140 SOURCE1 13 0.0000 n3-na 426.7 1.4200 SOURCE1 68 0.0000 n3-nh 426.7 1.4200 SOURCE1 68 0.0000 n3-no 394.5 1.4450 SOURCE3 3 0.0208 n3-o 564.0 1.3030 SOURCE3 4 0.1217 n3-oh 413.5 1.3960 SOURCE1 28 0.0000 n3-os 359.6 1.4400 SOURCE1 34 0.0315 n3-p2 366.6 1.6700 SOUECE3 1 n3-p3 312.8 1.7300 SOURCE1 40 0.0000 n3-p4 341.1 1.6970 SOURCE1 88 0.0000 n3-p5 373.6 1.6630 SOURCE1 501 0.0086 n3-py 338.1 1.7003 SOURCE4 6 0.0044 n3-s 232.3 1.7920 SOURCE3 3 0.0178 n3-s4 251.3 1.7610 SOURCE3 6 0.0766 n3-s6 353.8 1.6320 SOURCE1 99 0.0136 n3-sh 265.9 1.7390 SOURCE3 3 0.0154 n3-ss 277.9 1.7220 SOURCE3 5 0.0207 n3-sy 297.3 1.6964 SOURCE4 226 0.0081 n4-n4 349.9 1.4840 SOURCE3 4 0.0089 n4-na 407.0 1.4350 SOURCE3 9 0.0390 n4-nh 369.7 1.4660 SOURCE3 5 0.0108 n4-no 354.2 1.4800 SOUECE3 1 n4-o 463.6 1.3610 SOURCE3 3 0.0041 n4-oh 408.2 1.4000 SOURCE3 3 0.0115 n4-os 381.8 1.4210 SOURCE3 5 0.0249 n4-p2 185.9 1.9420 SOURCE3 10 0.0643 n4-p3 215.1 1.8800 SOURCE3 5 0.0146 n4-p4 187.6 1.9380 SOURCE3 1 0.0000 n4-p5 242.9 1.8300 SOURCE3 5 0.0087 n4-py 204.2 1.9020 SOURCE3 4 0.0000 n4-s 210.3 1.8320 SOURCE3 3 0.0004 n4-s4 151.0 1.9720 SOURCE3 3 0.0198 n4-s6 172.7 1.9140 SOURCE3 5 0.0432 n4-sh 221.5 1.8110 SOURCE3 3 0.0027 n4-ss 221.0 1.8120 SOURCE3 5 0.0064 na-na 453.3 1.4010 SOURCE1 40 0.0000 na-nb 546.5 1.3440 SOURCE4 5 0.0070 na-nc 535.7 1.3500 SOURCE3 152 0.0180 na-nd 535.7 1.3500 SOURCE3 152 0.0180 na-nh 453.3 1.4010 SOURCE1 40 0.0000 na-no 401.9 1.4390 SOURCE3 9 0.0289 na-o 644.3 1.2650 SOURCE1 25 0.0347 na-oh 412.2 1.3970 SOURCE3 9 0.0217 na-os 355.2 1.4440 SOURCE3 45 0.0423 na-p2 297.8 1.7490 SOURCE3 11 0.0192 na-p3 288.0 1.7620 SOURCE3 8 0.0113 na-p4 492.4 1.5640 SOURCE3 5 0.2161 na-p5 325.3 1.7150 SOURCE3 11 0.0238 na-pc 311.1 1.7320 SOURCE3 81 0.0207 na-pd 311.1 1.7320 SOURCE3 81 same_as_na-pc na-py 327.8 1.7120 SOURCE3 2 0.0000 na-s 248.7 1.7650 SOURCE3 8 0.0095 na-s4 231.7 1.7930 SOURCE3 10 0.0421 na-s6 274.3 1.7270 SOURCE3 10 0.0201 na-sh 278.6 1.7210 SOURCE3 9 0.0113 na-ss 270.1 1.7330 SOURCE3 38 0.0412 na-sy 274.3 1.7270 SOURCE3 1 nb-nb 550.2 1.3420 SOURCE1 15 0.0314 nb-pb 461.1 1.5870 SOURCE1 162 0.0091 nc-nc 486.8 1.3790 SOURCE3 9 0.0164 nc-nd 602.9 1.3150 SOURCE3 9 0.0221 nc-os 414.9 1.3950 SOURCE1 46 0.0188 nc-ss 433.5 1.5600 SOURCE1 74 0.0000 nc-sy 439.8 1.5550 SOURCE3 2 nd-nd 486.8 1.3790 SOURCE3 9 0.0164 nd-os 414.9 1.3950 SOURCE1 46 0.0188 nd-ss 433.5 1.5600 SOURCE1 74 0.0000 nd-sy 439.8 1.5550 SOURCE3 2 ne-ne 355.3 1.4790 SOURCE3 19 0.1705 ne-nf 721.6 1.2635 SOURCE4 25 0.0034 ne-o 736.4 1.2280 SOURCE3 40 0.0255 ne-p2 493.9 1.5630 SOURCE3 14 0.1325 ne-pe 327.8 1.7120 SOURCE3 28 0.1076 ne-px 336.6 1.7020 SOURCE3 11 0.0883 ne-py 425.4 1.6157 SOURCE4 10 0.0094 ne-s 463.5 1.5370 SOURCE3 22 0.1708 ne-sx 207.3 1.8380 SOURCE3 7 0.1060 ne-sy 257.1 1.7520 SOURCE3 7 0.0814 nf-nf 355.3 1.4790 SOURCE3 19 same_as_ne-ne nf-o 736.4 1.2280 SOURCE3 40 same_as_ne-o nf-p2 493.9 1.5630 SOURCE3 14 same_as_ne-p2 nf-pf 327.8 1.7120 SOURCE3 28 same_as_ne-pe nf-px 336.6 1.7020 SOURCE3 11 same_as_ne-px nf-py 425.4 1.6157 SOURCE4 10 same_as_ne-py nf-s 463.5 1.5370 SOURCE3 22 same_as_ne-s nf-sx 207.3 1.8380 SOURCE3 7 same_as_ne-sx nf-sy 257.1 1.7520 SOURCE3 7 same_as_ne-sy nh-nh 453.3 1.4010 SOURCE1 40 0.0000 nh-no 477.4 1.3850 SOURCE4 7 0.0036 nh-o 596.2 1.2870 SOURCE3 3 0.0450 nh-oh 389.9 1.4144 SOURCE4 19 0.0064 nh-os 387.8 1.4161 SOURCE4 6 0.0039 nh-p2 357.8 1.6790 SOURCE3 17 0.0872 nh-p3 312.8 1.7300 SOURCE3 3 0.0016 nh-p4 333.1 1.7060 SOURCE3 3 0.0008 nh-p5 365.6 1.6710 SOURCE3 3 0.0007 nh-s 237.0 1.7840 SOURCE3 3 0.0076 nh-s4 259.1 1.7490 SOURCE3 3 0.0203 nh-s6 297.2 1.6965 SOURCE4 33 0.0062 nh-sh 288.3 1.7080 SOURCE3 1 0.0000 nh-ss 288.3 1.7080 SOURCE1 52 0.0015 nh-sy 283.5 1.7144 SOURCE4 80 0.0066 n -n1 553.9 1.3400 SOUECE3 1 n -n2 499.7 1.3710 SOURCE3 9 0.0200 n -n3 443.3 1.4080 SOURCE3 5 0.0087 n -n4 410.8 1.4320 SOURCE3 5 0.0098 n -n 469.7 1.3900 SOURCE3 5 0.0038 n -na 486.8 1.3790 SOURCE3 11 0.0071 n -nc 524.9 1.3561 SOURCE4 63 0.0104 n -nd 517.7 1.3603 SOURCE4 13 0.0122 n -nh 451.2 1.4025 SOURCE4 20 0.0074 n -no 381.2 1.4560 SOURCE3 4 0.0327 n -o 646.6 1.2640 SOURCE3 9 0.0381 n -oh 395.4 1.4100 SOURCE3 6 0.0106 no-no 138.3 1.8240 SOURCE3 1 0.0000 no-o 761.2 1.2190 SOURCE1 1838 0.0049 no-oh 400.5 1.4060 SOURCE2 1 0.0000 no-os 379.5 1.4229 SOURCE4 53 0.0076 no-os 379.5 1.4229 SOURCE4 53 0.0076 no-p2 306.3 1.7380 SOURCE3 10 0.2231 no-p3 234.7 1.8440 SOURCE3 3 0.0005 no-p4 220.4 1.8700 SOURCE3 3 0.0006 no-p5 240.5 1.8340 SOURCE3 4 0.0020 no-s 263.8 1.7420 SOURCE3 2 0.0000 n -os 395.0 1.4103 SOURCE4 30 0.0112 no-s4 143.0 1.9960 SOURCE3 3 0.0313 no-s6 149.6 1.9760 SOURCE3 3 0.0520 no-sh 225.4 1.8040 SOURCE3 1 0.0000 no-ss 212.4 1.8280 SOURCE3 3 0.0244 n -p2 310.3 1.7330 SOURCE3 8 0.0217 n -p3 282.2 1.7700 SOURCE3 9 0.0118 n -p4 309.5 1.7340 SOURCE3 1 0.0000 n -p5 331.3 1.7080 SOURCE4 6 0.0022 n -pc 304.8 1.7400 SOURCE3 3 0.0010 n -pd 304.8 1.7400 SOURCE3 3 same_as_n-pc n -s 247.5 1.7670 SOURCE3 3 0.0011 n -s4 238.2 1.7820 SOURCE3 4 0.0214 n -s6 283.0 1.7151 SOURCE4 13 0.0138 n -sh 273.6 1.7280 SOURCE3 4 0.0128 n -ss 281.6 1.7170 SOURCE3 7 0.0133 n -sy 282.9 1.7152 SOURCE4 51 0.0079 oh-oh 340.5 1.4690 SOURCE3 1 0.0000 oh-os 355.8 1.4547 SOURCE4 19 0.0050 oh-p2 316.8 1.6300 SOURCE3 8 0.0916 oh-p3 278.8 1.6770 SOURCE3 3 0.0148 oh-p4 307.4 1.6410 SOURCE3 4 0.0092 oh-p5 321.2 1.6250 SOURCE3 92 0.0451 oh-py 332.1 1.6130 SOURCE3 79 0.0138 oh-s 190.0 1.8120 SOURCE3 2 0.0000 oh-s4 256.3 1.6954 SOURCE4 10 0.0091 oh-s6 344.1 1.5880 SOURCE3 13 0.0091 oh-sh 258.6 1.6920 SOURCE3 2 0.0003 oh-ss 265.6 1.6820 SOURCE3 4 0.0131 oh-sy 290.4 1.6490 SOURCE4 33 0.0044 o -o 384.3 1.4300 SOURCE3 2 0.0500 o -oh 294.6 1.5170 SOURCE3 2 0.0000 o -os 306.3 1.5040 SOURCE3 3 0.0117 o -p2 449.7 1.5080 SOURCE3 17 0.0306 o -p3 440.4 1.5150 SOURCE3 35 0.0297 o -p4 456.4 1.5030 SOURCE3 42 0.0749 o -p5 487.7 1.4810 SOURCE1 263 0.0205 o -pe 432.6 1.5210 SOURCE3 20 0.0171 o -pf 432.6 1.5210 SOURCE3 20 same_as_o-pe o -px 459.2 1.5010 SOURCE3 37 0.0160 o -py 477.5 1.4880 SOURCE3 63 0.0091 o -s 194.8 1.8020 SOURCE3 2 0.0000 o -s2 333.6 1.5990 SOURCE3 3 0.0707 o -s4 448.7 1.4970 SOURCE1 90 0.0000 o -s6 541.1 1.4360 SOURCE1 1038 0.0128 o -sh 328.0 1.6050 SOURCE3 2 0.0000 os-os 343.6 1.4660 SOURCE1 20 0.0067 os-p2 371.9 1.5730 SOURCE1 16 0.0000 os-p3 272.2 1.6860 SOURCE3 6 0.0201 os-p4 311.6 1.6360 SOURCE3 4 0.0057 os-p5 342.5 1.6020 SOURCE1 248 0.0400 os-py 328.5 1.6170 SOURCE3 17 0.0139 os-s 195.8 1.8000 SOURCE3 3 0.0052 o -ss 398.5 1.5370 SOURCE3 3 0.0501 os-s4 253.9 1.6990 SOURCE3 8 0.0223 os-s6 355.0 1.5770 SOURCE1 75 0.0030 os-sh 273.6 1.6710 SOURCE3 3 0.0106 os-ss 250.5 1.7040 SOURCE3 9 0.0277 os-sy 253.9 1.6990 SOURCE3 1 0.0000 o -sx 434.2 1.5080 SOURCE3 40 0.0130 o -sy 493.0 1.4660 SOURCE3 92 0.0114 p2-p2 490.3 1.7860 SOURCE3 25 0.3488 p2-p3 211.9 2.1520 SOURCE3 9 0.1777 p2-p4 200.4 2.1790 SOUECE3 1 p2-p5 199.9 2.1800 SOUECE3 1 p2-pe 401.6 1.8670 SOURCE3 16 0.3571 p2-pf 401.6 1.8670 SOURCE3 16 same_as_p2-pe p2-s 361.6 1.7720 SOURCE3 26 0.3014 p2-s4 139.4 2.1900 SOUECE3 1 p2-s6 142.3 2.1800 SOUECE3 1 p2-sh 224.0 1.9710 SOURCE3 10 0.2829 p2-ss 226.6 1.9660 SOURCE3 10 0.2739 p3-p3 186.5 2.2140 SOURCE1 41 0.0000 p3-p4 185.7 2.2160 SOURCE3 3 0.0011 p3-p5 186.9 2.2130 SOURCE3 9 0.0265 p3-s 179.7 2.0700 SOUECE3 1 p3-s4 173.2 2.0870 SOURCE3 8 0.2235 p3-s6 176.9 2.0770 SOURCE3 11 0.1420 p3-sh 157.3 2.1320 SOURCE3 3 0.0078 p3-ss 161.0 2.1210 SOURCE3 3 0.0059 p4-p4 273.1 2.0340 SOURCE1 1 0.0000 p4-p5 178.0 2.2370 SOUECE3 1 p4-s 152.7 2.1460 SOURCE3 5 0.0601 p4-s4 123.2 2.2510 SOUECE3 1 p4-s6 118.9 2.2690 SOUECE3 1 p4-sh 163.1 2.1150 SOURCE3 4 0.0008 p4-ss 167.0 2.1040 SOURCE3 4 0.0044 p5-p5 261.4 2.0540 SOURCE1 1 0.0000 p5-s 250.8 1.9220 SOURCE1 89 0.0140 p5-s4 191.9 2.0400 SOUECE3 1 p5-s6 191.9 2.0400 SOUECE3 1 p5-sh 175.0 2.0820 SOURCE3 3 0.0035 p5-ss 163.1 2.1149 SOURCE4 24 0.0106 pe-pe 240.7 2.0920 SOURCE3 7 0.1369 pe-pf 260.8 2.0550 SOURCE3 1 0.0000 pe-px 291.4 2.0050 SOURCE3 12 0.2609 pe-py 278.6 2.0250 SOURCE3 12 0.2617 pe-s 374.7 1.7580 SOURCE3 31 0.3197 pe-sx 145.9 2.1680 SOURCE3 9 0.1743 pe-sy 133.0 2.2130 SOURCE3 6 0.0127 pf-pf 240.7 2.0920 SOURCE3 7 same_as_pe-pe pf-px 291.4 2.0050 SOURCE3 12 same_as_pe-px pf-py 278.6 2.0250 SOURCE3 12 same_as_pe-py pf-s 374.7 1.7580 SOURCE3 31 same_as_pe-s pf-sx 145.9 2.1680 SOURCE3 9 same_as_pe-sx pf-sy 133.0 2.2130 SOURCE3 6 same_as_pe-sy px-py 192.3 2.1990 SOURCE3 5 0.0238 px-sx 125.4 2.2420 SOURCE3 3 0.0119 px-sy 123.7 2.2490 SOURCE3 3 0.0272 py-py 197.5 2.1860 SOURCE3 8 0.0132 py-sx 121.2 2.2590 SOURCE3 7 0.0603 py-sy 141.7 2.1820 SOURCE3 5 0.0047 s4-s4 151.5 2.0800 SOUECE3 1 s4-s6 151.5 2.0800 SOUECE3 1 s4-sh 125.7 2.1680 SOURCE3 3 0.0227 s4-ss 126.2 2.1660 SOURCE3 5 0.0247 s6-s6 151.5 2.0800 SOUECE3 1 s6-sh 142.6 2.1080 SOURCE3 3 0.0144 s6-ss 139.6 2.1180 SOURCE3 5 0.0209 sh-sh 158.9 2.0580 SOURCE2 1 0.0000 sh-ss 155.8 2.0670 SOURCE3 3 0.0029 s -s 169.0 2.0300 SOURCE3 1 0.0000 s -s2 229.2 1.8970 SOURCE1 5 0.0000 s -s4 152.8 2.0760 SOURCE3 4 0.0345 s -s6 166.0 2.0380 SOURCE3 3 0.0311 s -sh 142.0 2.1100 SOURCE3 2 0.0000 s -ss 148.5 2.0890 SOURCE3 1 0.0000 ss-ss 161.7 2.0500 SOURCE1 225 0.0015 sx-sx 80.9 2.3910 SOURCE3 3 0.0185 sx-sy 105.3 2.2550 SOURCE3 5 0.0737 sy-sy 106.4 2.2500 SOURCE3 3 0.0289 hw-ow-hw 42.730 104.520 AMBER 1 TIP3P_water hw-hw-ow 0.000 127.740 AMBER 1 (found_in_crystallographic_water_with_3_bonds) br-c1-br 57.760 180.000 Guess 0 br-c1-c1 54.930 180.000 SOURCE3 1 0.0000 c1-c1-c1 64.410 180.000 SOURCE3 1 0.0000 c1-c1-c2 60.840 180.000 SOURCE3 2 0.0000 c1-c1-c3 56.280 178.460 SOURCE4 188 0.6631 c1-c1-ca 56.920 180.000 SOURCE3 1 c1-c1-cl 55.270 180.000 SOURCE3 1 c1-c1-f 61.020 180.000 SOURCE3 1 c1-c1-ha 44.840 178.380 SOURCE3 41 2.0683 c1-c1-hc 44.730 180.000 SOURCE3 1 c1-c1-i 49.800 180.000 SOURCE3 1 0.0000 c1-c1-n1 67.170 180.000 SOURCE3 1 c1-c1-n2 65.170 180.000 SOURCE3 1 c1-c1-n3 59.770 180.000 SOURCE3 1 c1-c1-n4 59.090 179.560 SOURCE3 3 0.3096 c1-c1-n 62.130 177.180 SOURCE3 1 0.0000 c1-c1-na 61.230 176.750 SOURCE3 8 2.9328 c1-c1-nh 61.440 179.270 SOURCE3 3 0.2357 c1-c1-no 59.380 180.000 SOURCE3 3 0.0000 c1-c1-o 66.790 180.000 SOURCE3 1 0.0000 c1-c1-oh 62.700 176.650 SOURCE3 1 0.0000 c1-c1-os 62.770 176.420 SOURCE3 2 0.0000 c1-c1-p2 51.510 180.000 SOURCE3 1 c1-c1-p3 52.470 169.630 SOURCE3 2 0.0000 c1-c1-p4 50.940 180.000 SOURCE3 1 c1-c1-p5 52.560 176.170 SOURCE3 2 0.0000 c1-c1-s4 68.490 167.470 SOURCE3 2 0.0000 c1-c1-s6 68.020 174.380 SOURCE3 2 0.0000 c1-c1-s 70.430 179.970 SOURCE3 1 0.0000 c1-c1-sh 68.520 180.000 SOURCE3 1 c1-c1-ss 69.890 173.220 SOURCE3 2 0.0000 c2-c1-c2 58.200 180.000 SOURCE3 1 0.0000 c2-c1-ce 58.180 179.010 SOURCE4 6 0.4656 c2-c1-n1 63.140 180.000 HF/6-31G* 1 c2-c1-o 63.070 179.500 SOURCE2 1 0.0000 c2-c1-s2 71.800 172.980 SOURCE3 1 0.0000 c3-c1-c3 51.750 180.000 Guess 0 c3-c1-cg 55.790 178.520 SOURCE4 39 0.5063 c3-c1-n1 58.100 178.500 SOURCE4 77 0.5443 ca-c1-ca 52.830 180.000 Guess 0 c -c1-c1 56.330 180.000 SOURCE3 1 cg-c1-ha 43.980 177.410 SOURCE3 22 2.4947 ch-c1-ha 43.980 177.410 SOURCE3 22 same_as_cg-c1-ha cl-c1-cl 53.920 180.000 Guess 0 f -c1-f 58.190 180.000 Guess 0 i -c1-i 53.410 180.000 Guess 0 n1-c1-n1 93.200 102.010 SOURCE3 1 n1-c1-n3 63.710 169.700 SOURCE2 1 0.0000 n1-c1-nh 64.020 177.430 SOURCE4 7 0.7877 n1-c1-os 64.720 178.590 SOURCE3 1 0.0000 n1-c1-p3 53.480 171.200 SOURCE2 1 0.0000 n1-c1-ss 70.640 178.680 SOURCE3 1 0.0000 n2-c1-n2 65.990 180.000 Guess 0 n2-c1-o 69.150 171.790 SOURCE3 2 0.3594 n2-c1-s 72.750 176.010 SOURCE4 9 0.1123 n3-c1-n3 57.360 180.000 Guess 0 n4-c1-n4 56.350 180.000 Guess 0 na-c1-na 58.620 180.000 Guess 0 ne-c1-o 69.390 172.330 SOURCE3 1 0.0000 ne-c1-s 72.880 175.810 SOURCE4 8 0.2356 nf-c1-o 69.390 172.330 SOURCE3 1 same_as_ne-c1-o nh-c1-nh 59.550 180.000 Guess 0 n -c1-n 60.030 180.000 Guess 0 no-c1-no 56.830 180.000 Guess 0 oh-c1-oh 60.910 180.000 Guess 0 o -c1-o 69.270 180.000 Guess 0 os-c1-os 60.960 180.000 Guess 0 p2-c1-p2 50.310 180.000 Guess 0 p3-c1-p3 49.750 180.000 Guess 0 p4-c1-p4 49.750 180.000 Guess 0 p5-c1-p5 50.800 180.000 Guess 0 s2-c1-s2 89.430 180.000 Guess 0 s4-c1-s4 81.700 180.000 Guess 0 s6-c1-s6 82.840 180.000 Guess 0 sh-c1-sh 84.910 180.000 Guess 0 s -c1-s 87.510 180.000 Guess 0 ss-c1-ss 84.960 180.000 Guess 0 br-c2-br 68.560 115.060 SOURCE3 1 0.0000 br-c2-c2 63.970 118.960 SOURCE4 6 0.4902 br-c2-c3 63.710 115.330 SOURCE4 6 0.5872 br-c2-ce 63.210 121.590 SOURCE4 7 0.7078 br-c2-h4 43.040 113.940 SOURCE4 6 0.4017 br-c2-ha 43.180 113.280 SOURCE3 1 0.0000 c1-c2-c1 72.260 116.770 SOURCE3 1 c1-c2-c2 70.340 121.620 SOURCE3 1 c1-c2-c3 64.220 124.920 SOURCE4 17 0.7576 c1-c2-f 67.990 124.900 SOURCE2 1 0.0000 c1-c2-ha 50.430 121.370 SOURCE3 8 0.0055 c2-c2-c2 69.840 121.810 SOURCE3 10 0.3843 c2-c2-c3 64.330 123.420 SOURCE3 41 2.6057 c2-c2-ca 66.880 117.000 SOURCE3 1 c2-c2-cc 70.220 117.210 SOURCE3 2 0.3418 c2-c2-cd 70.220 117.210 SOURCE3 2 same_as_c2-c2-cc c2-c2-cl 62.820 122.850 SOURCE4 23 0.6711 c2-c2-cx 64.500 125.400 SOURCE4 12 1.8494 c2-c2-cy 70.420 103.300 SOURCE2 1 0.0000 c2-c2-f 68.110 122.920 SOURCE4 12 0.5301 c2-c2-h4 49.750 122.540 SOURCE4 69 1.1900 c2-c2-ha 50.040 120.940 SOURCE3 254 1.3150 c2-c2-hc 50.300 119.700 SOURCE3 1 c2-c2-hx 48.980 126.450 SOURCE3 3 0.0219 c2-c2-i 56.280 121.030 SOURCE3 2 0.0000 c2-c2-n1 71.690 122.980 HF/6-31G* 1 c2-c2-n2 71.290 126.010 SOURCE3 1 0.0000 c2-c2-n3 70.330 124.550 SOURCE3 1 c2-c2-n4 67.180 121.520 SOURCE3 5 1.2656 c2-c2-n 68.860 123.200 SOURCE4 15 1.8657 c2-c2-na 69.830 121.380 SOURCE3 26 6.9463 c2-c2-nh 69.800 124.990 SOURCE3 7 0.9929 c2-c2-no 67.520 124.090 SOURCE4 6 1.2772 c2-c2-o 71.920 130.890 SOURCE3 2 0.0201 c2-c2-oh 71.640 122.070 SOURCE4 6 1.0883 c2-c2-os 71.040 121.890 SOURCE4 33 1.3457 c2-c2-p2 66.940 115.100 SOURCE3 1 c2-c2-p3 59.410 124.830 SOURCE3 5 2.1222 c2-c2-p4 61.010 119.760 SOURCE3 1 c2-c2-p5 58.230 125.970 SOURCE3 1 c2-c2-s4 79.550 119.840 SOURCE3 1 c2-c2-s6 79.490 120.010 SOURCE3 1 c2-c2-s 77.520 129.370 SOURCE3 2 0.0000 c2-c2-sh 77.030 125.700 SOURCE3 3 1.3390 c2-c2-ss 79.470 122.860 SOURCE4 13 1.7467 c3-c2-c3 62.700 116.520 SOURCE3 15 3.1001 c3-c2-cc 63.220 125.380 SOURCE4 26 1.8978 c3-c2-cd 63.160 125.640 SOURCE3 1 same_as_c3-c2-cc c3-c2-ce 64.190 123.020 SOURCE4 1189 1.9006 c3-c2-cf 63.960 123.870 SOURCE4 99 1.2875 c3-c2-h4 45.300 119.250 SOURCE4 22 2.1707 c3-c2-ha 45.660 117.300 SOURCE3 33 1.7453 c3-c2-hc 45.150 120.000 SOURCE3 1 c3-c2-n2 66.470 123.520 SOURCE4 141 2.2935 c3-c2-n 66.790 114.800 SOURCE4 12 1.8112 c3-c2-na 64.950 122.540 SOURCE3 1 0.0000 c3-c2-ne 66.960 122.150 SOURCE3 4 0.2197 c3-c2-nf 66.960 122.150 SOURCE3 4 same_as_c3-c2-ne c3-c2-nh 66.690 118.590 SOURCE3 6 2.2622 c3-c2-o 67.880 123.180 SOURCE4 5 0.9226 c3-c2-oh 68.500 115.040 SOURCE4 36 2.0110 c3-c2-os 68.770 112.690 SOURCE4 50 2.4254 c3-c2-p2 62.400 122.740 SOURCE3 2 0.0000 c3-c2-s 79.470 115.440 SOURCE3 2 0.0115 c3-c2-ss 77.990 119.660 SOURCE4 45 1.9732 ca-c2-ca 63.510 117.880 SOURCE3 1 ca-c2-hc 45.280 123.300 SOURCE3 1 c -c2-c2 67.930 120.700 SOURCE3 1 c -c2-c3 63.870 119.700 SOURCE3 1 c -c2-c 66.570 118.880 SOURCE3 1 cc-c2-h4 49.190 120.330 SOURCE4 7 0.0865 cc-c2-ha 49.070 120.760 SOURCE3 11 1.4155 cc-c2-nh 69.460 122.960 SOURCE4 10 0.7347 cc-c2-o 72.800 123.590 SOURCE4 6 0.0560 cd-c2-ha 49.070 120.760 SOURCE3 11 1.4155 ce-c2-cl 62.430 123.900 SOURCE4 11 0.3570 ce-c2-h4 49.380 122.290 SOURCE4 75 1.4008 ce-c2-ha 49.570 121.190 SOURCE3 122 0.5318 ce-c2-na 68.820 123.710 SOURCE4 6 2.0109 ce-c2-nh 70.640 120.720 SOURCE4 93 2.2537 ce-c2-no 68.450 119.650 SOURCE4 5 0.9817 ce-c2-o 73.660 123.080 SOURCE4 5 0.2391 ce-c2-oh 70.900 123.270 SOURCE4 42 1.8111 ce-c2-os 70.470 122.520 SOURCE4 51 2.4680 cf-c2-ha 49.570 121.190 SOURCE3 122 same_as_ce-c2-ha c -c2-ha 47.670 121.330 SOURCE3 4 0.2462 c -c2-hc 48.000 119.700 SOURCE3 1 cl-c2-cl 64.100 114.270 SOURCE4 10 0.5850 cl-c2-h4 43.820 113.770 SOURCE4 9 0.6228 cl-c2-ha 43.940 113.200 SOURCE3 1 0.0000 cx-c2-ha 46.610 115.890 SOURCE4 15 0.3682 f -c2-f 70.670 109.600 SOURCE2 2 0.6000 f -c2-ha 51.250 110.000 SOURCE2 1 0.0000 h4-c2-n2 52.400 120.690 SOURCE4 13 1.3105 h4-c2-n 50.480 113.570 SOURCE4 26 1.0283 h4-c2-na 51.030 113.220 SOURCE4 9 0.6345 h4-c2-ne 52.870 119.630 SOURCE4 10 1.6786 h4-c2-nh 51.550 115.640 SOURCE4 31 1.0081 h4-c2-no 49.390 113.380 SOURCE4 6 0.1240 h4-c2-os 52.230 113.700 SOURCE3 13 2.0464 h4-c2-ss 54.230 118.470 SOURCE3 9 2.5335 h5-c2-n2 52.410 120.160 SOURCE4 27 1.8999 h5-c2-na 48.230 126.390 SOURCE3 4 0.3299 h5-c2-ne 52.760 119.620 SOURCE4 17 1.3235 h5-c2-nh 51.850 113.930 SOURCE4 50 0.8394 ha-c2-ha 38.020 117.650 SOURCE3 349 1.3426 ha-c2-n1 51.830 120.760 SOURCE3 8 0.6632 ha-c2-n2 52.390 120.540 SOURCE3 92 1.4571 ha-c2-n3 52.440 113.540 SOURCE3 1 ha-c2-n 50.490 113.400 SOURCE3 4 1.2182 ha-c2-na 51.180 112.420 SOURCE3 8 0.6507 ha-c2-ne 52.480 121.180 SOURCE3 68 0.6824 ha-c2-nf 52.480 121.180 SOURCE3 68 same_as_ha-c2-ne ha-c2-nh 51.290 116.680 SOURCE3 13 2.5734 ha-c2-no 49.640 112.140 SOURCE3 2 0.0264 ha-c2-o 55.300 117.230 SOURCE3 2 0.0201 ha-c2-oh 52.340 116.180 SOURCE3 2 0.0000 ha-c2-os 52.430 112.690 SOURCE3 13 2.5851 ha-c2-p2 44.050 121.480 SOURCE3 122 0.4329 ha-c2-p3 41.120 114.310 SOURCE3 3 0.0000 ha-c2-p4 40.790 117.860 SOURCE3 1 ha-c2-p5 39.360 120.100 SOURCE3 2 0.0000 ha-c2-pe 43.490 121.460 SOURCE3 104 0.7821 ha-c2-pf 43.490 121.460 SOURCE3 104 same_as_ha-c2-pe ha-c2-s2 58.460 118.740 SOURCE3 2 0.0000 ha-c2-s4 54.190 115.300 SOURCE3 2 0.0000 ha-c2-s 54.950 115.700 SOURCE3 2 0.0000 ha-c2-s6 53.880 116.600 SOURCE3 2 0.0000 ha-c2-sh 54.480 111.740 SOURCE3 1 0.0000 ha-c2-ss 54.640 116.720 SOURCE3 7 2.7543 hc-c2-hc 37.810 118.920 SOURCE3 1 hc-c2-n2 52.420 120.400 SOURCE3 1 hc-c2-n 50.350 114.040 SOURCE3 1 hc-c2-na 49.730 119.100 SOURCE3 1 hc-c2-nh 52.030 113.360 SOURCE3 1 hc-c2-no 49.640 112.120 SOURCE3 1 hc-c2-oh 52.330 116.220 SOURCE3 1 hc-c2-os 51.650 116.110 SOURCE3 1 hc-c2-p3 40.610 117.190 SOURCE3 1 hc-c2-p5 39.440 119.580 SOURCE3 1 hc-c2-s4 54.000 116.120 SOURCE3 1 hc-c2-s6 54.150 115.450 SOURCE3 1 hc-c2-sh 53.550 115.630 SOURCE3 1 hc-c2-ss 54.900 115.620 SOURCE3 1 hx-c2-n4 48.420 113.030 SOURCE3 3 0.3873 i -c2-i 60.960 117.940 SOURCE3 1 0.0000 n1-c2-n1 73.610 124.150 HF/6-31G* 1 n2-c2-n2 77.960 113.820 SOURCE3 1 0.0000 n2-c2-n4 72.030 113.050 SOURCE4 6 0.3318 n2-c2-na 71.710 123.620 SOURCE3 1 0.0000 n2-c2-nh 72.620 124.270 SOURCE3 12 2.4114 n2-c2-oh 74.360 122.080 SOURCE3 1 0.0000 n2-c2-os 74.320 119.820 SOURCE4 20 1.2664 n2-c2-ss 79.560 129.770 SOURCE3 1 0.0000 n3-c2-n3 73.450 118.470 SOURCE3 1 n4-c2-n4 67.720 113.930 SOURCE3 1 0.0000 n4-c2-ss 81.510 116.260 SOURCE4 7 2.4226 na-c2-na 73.650 109.330 SOURCE3 3 3.0187 ne-c2-nh 73.020 123.570 SOURCE4 126 2.4468 ne-c2-os 74.860 118.760 SOURCE4 5 0.3382 ne-c2-ss 82.780 120.060 SOURCE4 9 1.3423 nf-c2-nh 73.280 122.720 SOURCE3 2 same_as_ne-c2-nh nh-c2-nh 74.460 112.720 SOURCE4 257 1.8176 nh-c2-oh 74.050 117.160 SOURCE4 7 0.8698 nh-c2-os 74.320 114.290 SOURCE4 18 1.0900 nh-c2-ss 85.090 111.550 SOURCE4 37 1.1778 n -c2-n2 70.560 125.950 SOURCE3 2 5.0202 n -c2-n 71.550 113.230 SOURCE3 1 0.0000 n -c2-na 74.570 105.420 SOURCE3 1 0.0000 n -c2-ne 70.890 125.380 SOURCE4 10 1.6819 n -c2-nh 74.200 109.140 SOURCE4 22 1.5634 no-c2-no 69.430 113.900 SOURCE3 1 0.0000 n -c2-ss 84.580 111.060 SOURCE4 9 0.5522 oh-c2-oh 76.030 114.330 SOURCE3 1 0.0000 o -c2-o 80.230 121.690 SOURCE3 1 o -c2-oh 76.690 121.230 SOURCE4 6 0.0958 o -c2-s 81.200 127.680 SOURCE3 2 0.0547 os-c2-os 74.210 115.800 SOURCE3 1 0.0000 p2-c2-p2 62.800 129.800 SOURCE3 1 p3-c2-p3 60.610 115.540 SOURCE3 1 0.0000 p5-c2-p5 58.010 121.850 SOURCE3 1 s4-c2-s4 99.130 120.320 SOURCE3 1 s4-c2-s6 99.290 119.950 SOURCE3 1 s6-c2-s6 99.280 119.970 SOURCE3 1 sh-c2-sh 102.460 110.480 SOURCE3 1 0.0000 sh-c2-ss 100.350 117.820 SOURCE3 1 s -c2-s 100.060 121.670 SOURCE3 1 ss-c2-ss 100.540 120.240 SOURCE3 1 0.0000 br-c3-br 67.460 109.030 SOURCE4 6 0.5435 br-c3-c1 62.770 111.800 SOURCE2 3 0.2160 br-c3-c3 63.030 109.250 SOURCE3 10 0.5685 br-c3-c 62.920 110.370 SOURCE4 13 2.4747 br-c3-h1 43.120 103.040 SOURCE3 5 0.3092 br-c3-h2 42.340 107.100 SOURCE4 7 0.2378 br-c3-hc 42.400 106.500 SOURCE3 1 c1-c3-c1 66.500 109.000 SOURCE2 1 0.0000 c1-c3-c2 65.000 111.110 SOURCE4 12 0.7366 c1-c3-c3 64.290 111.420 SOURCE4 197 1.2106 c1-c3-ca 64.930 110.950 SOURCE4 28 1.1203 c1-c3-cc 64.290 114.290 SOURCE4 8 0.1535 c1-c3-cd 64.360 114.060 SOURCE4 5 0.0462 c1-c3-cl 62.890 110.630 SOURCE2 3 1.2257 c1-c3-h1 48.350 109.290 SOURCE4 133 0.5701 c1-c3-hc 48.250 109.750 SOURCE3 12 0.8436 c1-c3-hx 47.760 112.050 SOURCE4 17 0.2587 c1-c3-n3 67.030 112.590 SOURCE4 28 0.9555 c1-c3-n4 66.530 112.040 SOURCE4 11 0.5701 c1-c3-n 67.410 112.080 SOURCE4 18 0.9568 c1-c3-nh 67.250 112.790 SOURCE4 8 0.9453 c1-c3-oh 69.490 109.140 SOURCE4 39 0.6500 c1-c3-os 69.270 108.880 SOURCE4 31 0.9597 c2-c3-c2 63.930 112.080 SOURCE4 153 0.7742 c2-c3-c3 63.530 111.440 SOURCE4 2891 1.7167 c2-c3-ca 63.710 112.450 SOURCE4 141 1.6755 c2-c3-cc 64.000 112.490 SOURCE4 15 1.7250 c2-c3-cd 64.460 110.890 SOURCE4 17 2.1339 c2-c3-ce 64.080 111.750 SOURCE4 28 1.5646 c2-c3-cf 63.960 112.190 SOURCE4 10 2.4554 c2-c3-cl 62.050 112.070 SOURCE4 6 0.9936 c2-c3-cx 63.650 112.620 SOURCE4 17 1.3287 c2-c3-cy 66.760 101.330 SOURCE4 58 0.9262 c2-c3-f 66.520 110.960 SOURCE4 25 0.2829 c2-c3-h1 47.030 110.460 SOURCE3 17 1.1525 c2-c3-h2 46.840 111.190 SOURCE4 17 0.8311 c2-c3-hc 47.030 110.490 SOURCE3 159 0.7479 c2-c3-hx 46.830 111.450 SOURCE4 20 0.9004 c2-c3-n2 67.090 108.990 SOURCE4 10 1.2025 c2-c3-n3 66.470 111.520 SOURCE4 158 1.4012 c2-c3-n 66.730 111.380 SOURCE4 67 1.7559 c2-c3-na 66.240 113.300 SOURCE4 27 1.2945 c2-c3-nh 67.100 110.270 SOURCE4 56 1.8018 c2-c3-oh 68.180 110.210 SOURCE4 220 1.4197 c2-c3-os 68.450 108.480 SOURCE4 204 1.6082 c2-c3-s4 79.190 109.730 SOURCE4 6 0.1722 c2-c3-ss 80.520 104.970 SOURCE3 2 2.2248 c3-c3-c3 63.210 110.630 SOURCE3 507 2.7845 c3-c3-ca 63.250 112.090 SOURCE4 3859 1.5523 c3-c3-cc 63.570 111.920 SOURCE4 695 1.6368 c3-c3-cd 64.690 108.100 SOURCE3 5 same_as_c3-c3-cc c3-c3-ce 63.650 111.220 SOURCE4 395 1.7751 c3-c3-cf 63.900 110.370 SOURCE4 95 1.5467 c3-c3-cl 62.200 110.330 SOURCE3 20 1.1495 c3-c3-cx 63.300 111.820 SOURCE4 179 2.4814 c3-c3-cy 63.630 109.620 SOURCE3 5 2.0747 c3-c3-f 66.220 109.410 SOURCE3 18 1.1878 c3-c3-h1 46.360 110.070 SOURCE3 457 1.1542 c3-c3-h2 46.020 111.590 SOURCE3 8 1.1217 c3-c3-hc 46.370 110.050 SOURCE3 2092 0.6991 c3-c3-hx 46.020 111.740 SOURCE3 15 1.2365 c3-c3-i 58.480 110.960 SOURCE3 2 0.0000 c3-c3-n1 66.640 108.860 SOURCE4 9 0.8093 c3-c3-n2 66.400 109.160 SOURCE3 8 1.4079 c3-c3-n3 66.180 110.380 SOURCE3 69 2.9054 c3-c3-n4 64.450 114.320 SOURCE4 567 2.4412 c3-c3-n 65.850 112.130 SOURCE3 31 2.0700 c3-c3-na 65.730 112.810 SOURCE4 595 1.5050 c3-c3-nh 66.390 110.450 SOURCE4 1514 1.3881 c3-c3-no 65.210 109.270 SOURCE4 25 1.1817 c3-c3-o 68.590 112.970 SOURCE4 14 1.0277 c3-c3-oh 67.720 109.430 SOURCE3 48 1.5023 c3-c3-os 67.780 108.420 SOURCE3 122 1.6759 c3-c3-p3 60.410 113.190 SOURCE4 15 0.2974 c3-c3-p5 61.390 112.320 SOURCE4 106 1.1753 c3-c3-s4 78.670 110.070 SOURCE4 38 0.8510 c3-c3-s6 79.700 110.000 SOURCE4 152 1.4278 c3-c3-sh 77.180 113.020 SOURCE4 80 1.3442 c3-c3-ss 77.330 112.690 SOURCE3 24 2.1842 c3-c3-sy 79.490 109.910 SOURCE4 22 0.9248 ca-c3-ca 63.660 112.260 SOURCE4 385 1.7047 ca-c3-cc 63.760 112.940 SOURCE4 61 1.2579 ca-c3-cd 65.180 108.080 SOURCE3 8 same_as_ca-c3-cc ca-c3-ce 63.810 112.330 SOURCE4 51 1.1929 ca-c3-cl 62.200 111.310 SOURCE4 16 0.8077 ca-c3-cx 63.690 112.100 SOURCE4 5 2.1117 ca-c3-f 66.140 111.760 SOURCE4 449 0.3492 ca-c3-h1 46.780 110.950 SOURCE3 12 1.1170 ca-c3-h2 47.030 109.660 SOURCE4 29 1.2184 ca-c3-hc 46.960 110.150 SOURCE3 47 1.2602 ca-c3-hx 46.690 111.440 SOURCE4 33 0.4691 ca-c3-n2 65.920 112.490 SOURCE4 22 1.1043 ca-c3-n3 66.180 112.130 SOURCE4 387 1.2309 ca-c3-n4 64.870 114.540 SOURCE4 22 2.3986 ca-c3-n 66.290 112.430 SOURCE4 201 1.5133 ca-c3-na 66.270 112.810 SOURCE4 104 1.5807 ca-c3-nc 68.200 106.510 SOURCE3 1 0.0000 ca-c3-nd 68.200 106.510 SOURCE3 1 same_as_ca-c3-nc ca-c3-nh 66.640 111.410 SOURCE4 147 1.0074 ca-c3-oh 67.940 110.550 SOURCE4 348 1.2310 ca-c3-os 68.190 108.890 SOURCE4 411 1.0102 ca-c3-p5 61.350 113.410 SOURCE4 19 1.4444 ca-c3-s6 79.570 111.360 SOURCE4 15 1.4775 ca-c3-ss 78.350 110.660 SOURCE4 78 1.4797 ca-c3-sx 78.680 110.800 SOURCE4 16 0.5396 c -c3-c1 64.560 112.640 SOURCE4 11 1.0678 c -c3-c2 64.140 111.320 SOURCE4 92 1.8522 c -c3-c3 63.790 110.530 SOURCE3 62 1.9636 c -c3-c 64.060 111.610 SOURCE4 151 2.1872 c -c3-ca 64.130 110.990 SOURCE4 481 1.7257 c -c3-cc 63.940 112.690 SOURCE4 61 1.4162 cc-c3-cc 63.640 114.440 SOURCE4 9 0.7894 cc-c3-cd 67.300 102.350 SOURCE3 1 0.0000 cc-c3-cx 63.850 112.550 SOURCE4 5 1.4317 c -c3-cd 63.810 113.170 SOURCE4 43 1.3583 c -c3-ce 64.020 111.980 SOURCE4 16 2.1388 cc-c3-f 66.730 111.130 SOURCE4 60 0.4791 cc-c3-h1 47.030 111.620 SOURCE3 20 1.0215 cc-c3-hc 47.200 110.860 SOURCE3 85 1.0276 cc-c3-hx 47.170 111.020 SOURCE4 9 0.7503 c -c3-cl 62.300 111.160 SOURCE4 41 1.2257 cc-c3-n2 66.850 110.470 SOURCE4 11 0.5153 cc-c3-n3 66.670 111.570 SOURCE4 66 1.2287 cc-c3-n4 64.880 115.580 SOURCE4 6 1.1723 cc-c3-n 66.740 112.050 SOURCE4 23 1.5593 cc-c3-na 66.430 113.390 SOURCE4 8 0.8010 cc-c3-nc 68.370 107.040 SOURCE3 2 0.0000 cc-c3-nh 66.500 113.020 SOURCE4 14 1.6083 cc-c3-oh 68.010 111.510 SOURCE4 61 1.4663 cc-c3-os 68.570 108.820 SOURCE4 84 1.2451 cc-c3-p5 60.750 116.230 SOURCE4 6 0.7766 cc-c3-sh 77.340 114.020 SOURCE3 1 same_as_cd-c3-sh cc-c3-ss 78.390 111.090 SOURCE4 35 0.8623 c -c3-cx 64.080 111.090 SOURCE4 9 1.2357 cd-c3-cd 65.520 107.990 SOURCE3 10 5.1937 cd-c3-f 66.530 111.800 SOURCE4 9 0.4528 cd-c3-h1 47.030 111.620 SOURCE3 20 1.0215 cd-c3-hc 47.200 110.860 SOURCE3 85 1.0276 cd-c3-n3 66.960 110.590 SOURCE4 45 1.4707 cd-c3-n 67.110 110.830 SOURCE4 9 1.3462 cd-c3-nd 68.370 107.040 SOURCE3 2 same_as_cc-c3-nc cd-c3-nh 67.060 111.110 SOURCE4 7 2.0959 cd-c3-oh 68.280 110.640 SOURCE4 55 1.5008 cd-c3-os 67.810 111.280 SOURCE3 7 same_as_cc-c3-os cd-c3-sh 77.340 114.020 SOURCE3 1 0.0000 cd-c3-ss 78.450 110.910 SOURCE4 8 0.8705 ce-c3-ce 64.240 111.440 SOURCE4 18 0.3695 ce-c3-cy 66.340 102.820 SOURCE4 6 0.1191 ce-c3-h1 47.280 109.650 SOURCE4 98 0.9337 ce-c3-hc 47.000 110.980 SOURCE3 27 0.1559 ce-c3-n3 66.430 111.900 SOURCE4 20 0.5035 ce-c3-n 67.090 110.410 SOURCE4 6 1.1405 ce-c3-oh 68.000 111.050 SOURCE4 17 1.5159 ce-c3-os 68.640 108.100 SOURCE4 16 1.9583 ce-c3-ss 78.300 111.100 SOURCE4 7 2.0156 c -c3-f 66.820 109.980 SOURCE4 38 0.9895 cf-c3-cy 66.330 102.850 SOURCE4 49 0.2818 cf-c3-h1 47.350 109.340 SOURCE4 21 0.7788 cf-c3-hc 47.000 110.980 SOURCE3 27 same_as_ce-c3-hc cf-c3-n3 66.510 111.640 SOURCE4 8 1.1575 c -c3-h1 47.630 107.660 SOURCE3 66 1.4015 c -c3-h2 47.160 109.690 SOURCE4 38 1.0614 c -c3-hc 47.200 109.680 SOURCE3 614 0.6426 c -c3-hx 47.230 109.540 SOURCE4 47 0.6627 cl-c3-cl 62.700 111.030 SOURCE2 6 1.1324 cl-c3-f 63.600 109.020 SOURCE4 15 0.3609 cl-c3-h1 43.710 105.930 SOURCE3 19 1.1883 cl-c3-h2 43.490 107.140 SOURCE4 50 0.5973 cl-c3-hc 43.360 107.650 SOURCE2 2 2.2500 cl-c3-os 64.920 111.400 SOURCE4 8 0.8275 cl-c3-ss 78.390 112.940 SOURCE4 10 1.4625 c -c3-n2 66.920 109.550 SOURCE4 55 1.4579 c -c3-n3 66.590 111.140 SOURCE4 629 1.6673 c -c3-n4 65.070 114.210 SOURCE4 27 1.5388 c -c3-n 66.670 111.560 SOURCE3 28 1.7981 c -c3-na 66.810 111.370 SOURCE4 31 1.6229 c -c3-nh 67.360 109.430 SOURCE4 42 1.7022 c -c3-oh 68.650 108.700 SOURCE4 299 1.3415 c -c3-os 68.030 109.820 SOURCE3 10 2.0612 c -c3-p5 62.230 110.410 SOURCE4 15 2.2683 c -c3-s6 80.060 110.220 SOURCE4 5 2.0076 c -c3-sh 79.050 108.820 SOURCE4 12 0.8354 c -c3-ss 78.090 111.580 SOURCE3 5 1.9506 cx-c3-cx 63.530 112.580 SOURCE4 7 1.2211 cx-c3-h1 47.040 109.640 SOURCE4 175 0.8822 cx-c3-hc 46.920 110.200 SOURCE4 356 0.8798 cx-c3-hx 46.380 112.810 SOURCE4 12 0.0977 cx-c3-n3 65.830 113.220 SOURCE4 33 1.3978 cx-c3-n4 68.880 101.510 SOURCE4 12 0.0760 cx-c3-n 66.220 112.590 SOURCE4 22 0.8034 cx-c3-oh 68.100 109.970 SOURCE4 25 1.3176 cx-c3-os 68.400 108.160 SOURCE4 26 1.0162 cy-c3-h1 47.000 107.880 SOURCE4 162 0.9624 cy-c3-hc 46.510 110.170 SOURCE3 16 0.5693 cy-c3-n3 65.630 112.720 SOURCE4 7 1.0639 cy-c3-oh 67.220 111.560 SOURCE4 138 0.5051 cy-c3-os 68.450 106.790 SOURCE4 5 1.0955 f -c3-f 71.260 107.160 SOURCE2 10 1.1324 f -c3-h1 51.570 107.850 SOURCE3 14 0.9537 f -c3-h2 51.360 108.410 SOURCE3 6 0.5081 f -c3-h3 51.050 110.010 SOURCE4 19 0.6811 f -c3-hc 51.330 108.920 SOURCE2 5 3.0534 f -c3-n2 69.230 110.400 SOURCE2 3 2.6470 f -c3-os 70.660 110.610 SOURCE4 45 1.1755 f -c3-p5 63.700 107.250 SOURCE4 11 1.1735 f -c3-s6 81.220 109.670 SOURCE4 24 0.4116 f -c3-ss 78.640 111.890 SOURCE4 11 0.9479 h1-c3-h1 39.180 109.550 SOURCE3 1888 1.1205 h1-c3-n1 49.990 107.310 HF/6-31G* 1 h1-c3-n2 49.260 109.610 SOURCE3 63 1.0452 h1-c3-n3 49.390 109.920 SOURCE3 313 1.1810 h1-c3-n 49.820 109.320 SOURCE3 91 1.0325 h1-c3-na 49.900 109.450 SOURCE3 53 0.9555 h1-c3-nc 50.110 108.570 SOURCE3 6 0.0764 h1-c3-nd 50.110 108.570 SOURCE3 6 same_as_h1-c3-nc h1-c3-nh 49.730 109.960 SOURCE3 70 0.7000 h1-c3-no 48.660 105.150 SOURCE4 16 0.4950 h1-c3-o 52.530 117.190 SOURCE3 6 0.0003 h1-c3-oh 50.970 109.880 SOURCE3 63 1.3172 h1-c3-os 50.840 108.820 SOURCE3 541 0.8042 h1-c3-p5 42.870 107.990 SOURCE4 72 1.1862 h1-c3-s4 54.280 108.660 SOURCE3 201 0.3834 h1-c3-s 52.120 112.600 SOURCE3 6 0.0026 h1-c3-s6 55.510 108.110 SOURCE3 160 0.5518 h1-c3-sh 53.660 109.210 SOURCE3 22 1.2028 h1-c3-ss 53.660 109.340 SOURCE3 356 0.6573 h1-c3-sx 54.210 108.690 SOURCE3 90 0.2749 h1-c3-sy 55.250 108.090 SOURCE3 93 0.2556 h2-c3-h2 39.000 109.190 SOURCE3 29 3.1352 h2-c3-i 38.690 104.990 SOURCE3 2 0.0000 h2-c3-n2 49.080 110.220 SOURCE3 6 0.2133 h2-c3-n3 49.370 109.800 SOURCE4 189 1.2893 h2-c3-n 50.220 107.380 SOURCE4 258 1.3140 h2-c3-na 50.270 107.660 SOURCE3 6 1.4096 h2-c3-nc 49.850 109.470 SOURCE3 10 0.3133 h2-c3-nd 49.850 109.470 SOURCE3 10 same_as_h2-c3-nc h2-c3-nh 49.600 110.330 SOURCE4 102 1.0596 h2-c3-no 47.830 108.690 SOURCE3 4 0.0000 h2-c3-o 54.380 108.970 SOURCE3 4 0.0000 h2-c3-oh 51.290 108.300 SOURCE3 6 0.5715 h2-c3-os 50.840 108.580 SOURCE3 44 1.2773 h2-c3-s4 54.330 108.580 SOURCE3 8 0.2408 h2-c3-s 53.560 106.750 SOURCE3 4 0.0000 h2-c3-s6 55.940 106.540 SOURCE4 27 0.9934 h2-c3-sh 54.020 107.870 SOURCE3 6 0.4376 h2-c3-ss 53.590 109.750 SOURCE3 10 0.3442 h3-c3-n3 49.730 108.390 SOURCE4 12 1.7932 h3-c3-nc 49.910 109.370 SOURCE3 1 0.0000 h3-c3-nd 49.910 109.370 SOURCE3 1 same_as_h3-c3-nc h3-c3-nh 49.530 110.780 SOURCE4 5 1.5993 h3-c3-os 50.090 112.030 SOURCE4 17 1.0957 h3-c3-ss 53.680 109.270 SOURCE4 8 0.8367 hc-c3-hc 39.430 108.350 SOURCE3 2380 0.9006 hc-c3-i 38.620 104.990 SOURCE3 1 hc-c3-n2 49.290 109.500 SOURCE3 1 hc-c3-n3 49.420 109.800 SOURCE2 5 2.0070 hc-c3-n4 49.010 107.900 SOURCE3 1 hc-c3-n 49.780 109.500 SOURCE3 1 hc-c3-na 49.900 109.500 SOURCE3 1 hc-c3-nh 49.380 111.540 SOURCE3 1 hc-c3-no 48.190 107.200 SOURCE2 1 0.0000 hc-c3-oh 51.070 109.500 SOURCE3 1 hc-c3-os 50.870 108.700 SOURCE2 13 2.3739 hc-c3-p2 41.380 110.180 SOURCE3 25 0.4057 hc-c3-p3 41.660 110.140 SOURCE3 325 0.5126 hc-c3-p4 42.040 109.590 SOURCE3 87 0.3196 hc-c3-p5 42.540 109.640 SOURCE3 69 0.8112 hc-c3-px 42.240 109.740 SOURCE3 84 0.3474 hc-c3-py 42.560 109.540 SOURCE3 39 0.1999 hc-c3-s4 54.570 107.500 SOURCE2 1 0.0000 hc-c3-s6 55.480 108.200 SOURCE3 1 hc-c3-sh 53.990 107.870 SOURCE2 3 2.0981 hc-c3-ss 53.800 108.760 SOURCE2 3 1.6891 hx-c3-hx 39.040 110.740 SOURCE3 137 0.5531 hx-c3-n4 49.020 107.910 SOURCE3 148 0.5899 i -c3-i 61.980 113.120 SOURCE3 1 0.0000 n1-c3-n1 71.090 105.070 HF/6-31G* 1 n2-c3-n2 69.890 107.700 SOURCE3 1 0.0000 n2-c3-nh 69.260 111.060 SOURCE4 5 0.7868 n2-c3-oh 70.150 111.820 SOURCE4 10 0.3451 n2-c3-os 70.040 111.230 SOURCE4 6 1.0463 n3-c3-n3 69.610 109.590 SOURCE4 27 1.8125 n3-c3-nc 68.790 113.290 SOURCE3 1 0.0000 n3-c3-nd 68.790 113.290 SOURCE3 1 same_as_n3-c3-nc n3-c3-nh 69.740 110.080 SOURCE4 21 1.0686 n3-c3-oh 70.710 110.630 SOURCE4 20 1.0177 n3-c3-os 71.150 108.330 SOURCE4 17 1.9545 n3-c3-p5 64.440 109.510 SOURCE4 10 1.5002 n3-c3-ss 81.950 107.730 SOURCE4 18 1.7621 n4-c3-n4 67.130 113.320 SOURCE3 1 0.0000 na-c3-na 69.060 113.490 SOURCE3 1 0.0000 na-c3-os 71.270 109.060 SOURCE4 170 0.5450 nc-c3-nc 69.960 110.610 SOURCE3 1 0.0000 nc-c3-nh 69.340 112.430 SOURCE3 1 0.0000 nc-c3-os 69.280 115.410 SOURCE3 3 1.0288 nd-c3-nd 69.960 110.610 SOURCE3 1 same_as_nc-c3-nc nd-c3-nh 69.340 112.430 SOURCE3 1 same_as_nc-c3-nh nd-c3-os 69.280 115.410 SOURCE3 3 same_as_nc-c3-os nh-c3-nh 71.410 105.870 SOURCE3 1 0.0000 nh-c3-oh 70.470 112.360 SOURCE4 12 0.7775 nh-c3-os 71.260 108.930 SOURCE4 17 1.3775 nh-c3-p5 63.700 112.500 SOURCE4 5 1.7371 nh-c3-ss 81.670 108.880 SOURCE4 8 2.1521 n -c3-n2 68.820 112.340 SOURCE4 5 1.1443 n -c3-n3 69.390 111.030 SOURCE4 15 1.8216 n -c3-n 68.780 113.810 SOURCE3 1 0.0000 n -c3-nh 70.540 108.340 SOURCE4 11 2.1727 n -c3-oh 70.360 112.540 SOURCE4 31 1.1295 no-c3-no 68.370 104.470 SOURCE4 5 0.9726 n -c3-os 71.140 109.160 SOURCE4 153 0.8778 n -c3-p5 64.380 110.050 SOURCE4 5 1.2965 oh-c3-oh 72.710 109.230 SOURCE4 8 1.4978 oh-c3-os 72.380 109.210 SOURCE4 85 1.1964 oh-c3-p5 65.440 108.860 SOURCE4 33 1.2025 oh-c3-sh 80.110 115.460 SOURCE3 1 0.0000 o -c3-o 74.430 122.300 SOURCE3 1 0.0000 os-c3-os 71.720 110.240 SOURCE3 17 2.1340 os-c3-p5 65.470 108.360 SOURCE4 22 2.1937 os-c3-ss 82.720 107.980 SOURCE4 20 1.7464 p2-c3-p2 61.280 110.480 SOURCE3 1 0.0000 p3-c3-p3 61.730 110.160 SOURCE3 1 0.0000 p5-c3-p5 62.800 110.130 SOURCE4 33 2.4116 p5-c3-ss 78.880 111.300 SOURCE4 5 2.0560 s4-c3-s4 99.950 112.290 SOURCE3 2 1.2724 s4-c3-s6 100.300 113.520 SOURCE3 1 s6-c3-s6 102.050 111.750 SOURCE3 1 0.0000 sh-c3-sh 97.420 116.260 SOURCE3 1 0.0000 sh-c3-ss 99.850 110.730 SOURCE3 1 s -c3-s 93.400 123.350 SOURCE3 1 0.0000 ss-c3-ss 99.950 110.570 SOURCE4 15 1.4311 br-ca-br 67.310 117.600 SOURCE3 1 br-ca-ca 63.480 118.130 SOURCE3 8 0.6041 c1-ca-c1 64.700 120.000 SOURCE3 1 c1-ca-ca 65.860 120.000 SOURCE3 1 c2-ca-c2 62.950 120.000 SOURCE3 1 c2-ca-ca 64.690 120.600 SOURCE3 1 c3-ca-c2 62.240 120.000 SOURCE3 1 c3-ca-c3 62.410 116.800 SOURCE3 1 c3-ca-ca 63.840 120.630 SOURCE3 60 0.7175 c3-ca-cp 63.700 120.630 SOURCE3 60 0.7175 c3-ca-cq 63.590 120.630 SOURCE3 60 0.7175 c3-ca-na 66.590 118.780 SOURCE4 59 1.1184 c3-ca-nb 67.330 116.660 SOURCE4 408 0.9380 ca-ca-ca 67.180 119.970 SOURCE3 1969 0.3480 ca-ca-cc 65.990 120.100 SOURCE3 103 0.3451 ca-ca-cd 65.990 120.100 SOURCE3 103 0.3451 ca-ca-ce 64.880 120.660 SOURCE3 14 0.1564 ca-ca-cf 64.880 120.660 SOURCE3 14 same_as_ca-ca-ce ca-ca-cg 65.900 120.050 SOURCE3 6 0.2397 ca-ca-ch 65.900 120.050 SOURCE3 6 same_as_ca-ca-cg ca-ca-cl 62.920 119.400 SOURCE4 2459 0.5283 ca-ca-cp 67.240 119.070 SOURCE3 14 2.3077 ca-ca-cq 67.090 119.070 SOURCE3 14 2.3077 ca-ca-cx 64.480 120.830 SOURCE4 71 1.3062 ca-ca-cy 63.770 120.860 SOURCE4 17 2.0287 ca-ca-f 67.510 118.950 SOURCE4 967 0.3369 ca-ca-h4 48.240 121.090 SOURCE3 57 1.4696 ca-ca-ha 48.460 120.010 SOURCE3 2980 0.2511 ca-ca-i 58.590 118.470 SOURCE3 10 0.6181 ca-ca-n1 68.920 118.500 HF/6-31G* 1 ca-ca-n2 70.950 119.570 SOURCE3 1 ca-ca-n4 67.280 118.410 SOURCE3 6 0.1691 ca-ca-n 67.970 119.890 SOURCE3 18 0.2095 ca-ca-na 70.210 118.340 SOURCE3 54 3.6168 ca-ca-nb 69.160 122.630 SOURCE3 83 1.1249 ca-ca-nc 70.140 119.720 SOURCE3 22 3.3994 ca-ca-nd 70.140 119.720 SOURCE3 22 3.3994 ca-ca-ne 67.740 119.880 SOURCE3 24 0.3637 ca-ca-nf 67.740 119.880 SOURCE3 24 0.3637 ca-ca-nh 69.340 120.130 SOURCE3 193 0.6341 ca-ca-no 66.880 119.540 SOURCE3 10 1.3187 ca-ca-o 71.850 123.290 SOURCE4 11 1.2526 ca-ca-oh 69.850 119.940 SOURCE3 14 0.1627 ca-ca-os 69.790 119.200 SOURCE3 52 0.5240 ca-ca-p2 61.520 114.360 SOURCE3 1 ca-ca-p3 60.320 120.730 SOURCE3 6 0.1273 ca-ca-p4 60.930 120.300 SOURCE3 1 ca-ca-p5 61.240 120.280 SOURCE4 5 0.0177 ca-ca-pe 60.250 120.450 SOURCE3 20 0.2719 ca-ca-pf 60.250 120.450 SOURCE3 20 0.2719 ca-ca-px 60.340 120.530 SOURCE3 10 0.4509 ca-ca-py 61.180 119.980 SOURCE3 6 0.0670 ca-ca-s4 78.120 119.150 SOURCE3 1 ca-ca-s6 78.690 120.540 SOURCE4 36 1.2154 ca-ca-s 78.750 122.550 SOURCE3 4 0.0000 ca-ca-sh 77.610 121.780 SOURCE4 17 1.2849 ca-ca-ss 78.500 119.930 SOURCE3 16 0.3901 ca-ca-sx 76.800 119.180 SOURCE3 6 0.0434 ca-ca-sy 78.020 119.890 SOURCE3 24 1.8813 c -ca-c3 62.610 118.060 SOURCE3 1 c -ca-c 62.650 120.000 SOURCE3 1 c -ca-ca 64.640 120.140 SOURCE3 40 0.4788 cc-ca-cp 64.690 124.300 SOURCE4 10 0.6423 cc-ca-nb 69.060 118.450 SOURCE4 35 1.6594 cd-ca-nb 69.340 117.500 SOURCE4 29 1.8623 ce-ca-na 67.440 119.850 SOURCE4 9 0.7001 ce-ca-nb 68.300 117.380 SOURCE4 32 0.6890 cf-ca-nb 68.080 118.140 SOURCE4 12 1.1775 cg-ca-cp 65.330 121.530 SOURCE4 12 0.1831 c -ca-ha 46.510 115.900 SOURCE3 1 cl-ca-cl 62.630 118.720 SOURCE3 1 cl-ca-cp 62.600 120.310 SOURCE4 18 0.5607 cl-ca-nb 65.810 116.150 SOURCE4 50 0.6047 c -ca-nb 67.710 117.940 SOURCE4 91 1.0536 c -ca-nc 64.400 130.800 SOURCE3 1 c -ca-nd 64.400 130.800 SOURCE3 1 same_as_c-ca-nc cp-ca-f 67.180 119.390 SOURCE4 16 0.1724 cp-ca-h4 48.230 120.030 SOURCE4 27 0.4431 cp-ca-ha 48.030 121.080 SOURCE3 12 1.7484 cp-ca-na 73.000 108.790 SOURCE4 165 0.5166 cp-ca-nb 68.640 123.720 SOURCE4 50 0.8176 cp-ca-nh 68.740 121.520 SOURCE4 11 0.5438 cp-ca-oh 69.340 120.960 SOURCE4 12 1.1400 cp-ca-ss 80.870 112.750 SOURCE4 8 0.6216 cp-ca-sy 80.930 111.180 SOURCE3 2 0.0000 cq-ca-ha 47.860 121.080 SOURCE3 12 1.7484 cq-ca-sy 80.860 111.180 SOURCE3 2 0.0000 f -ca-f 68.050 117.500 SOURCE3 1 f -ca-nb 71.690 114.580 SOURCE4 19 0.2987 h4-ca-n 49.480 116.020 SOURCE3 1 h4-ca-na 51.880 114.650 SOURCE3 5 1.5484 h4-ca-nb 51.820 115.940 SOURCE3 52 0.7370 h4-ca-nc 51.460 118.360 SOURCE3 1 h4-ca-nd 51.460 118.360 SOURCE3 1 same_as_h4-ca-nc h4-ca-os 52.300 111.150 SOURCE3 1 h4-ca-ss 53.660 116.190 SOURCE3 1 h5-ca-nb 51.760 116.350 SOURCE3 30 0.5545 h5-ca-nc 50.700 122.110 SOURCE3 1 h5-ca-nd 50.700 122.110 SOURCE3 1 same_as_h5-ca-nc ha-ca-n2 52.970 116.000 SOURCE2 1 0.0000 ha-ca-p2 39.570 122.560 SOURCE3 1 i -ca-i 62.290 119.280 SOURCE3 1 n1-ca-n1 70.730 117.030 HF/6-31G* 1 n2-ca-n2 75.050 120.000 SOURCE3 1 n2-ca-na 73.800 119.600 SOURCE3 1 n4-ca-n4 67.650 116.820 SOURCE3 1 na-ca-na 76.480 107.650 SOURCE4 5 0.8751 na-ca-nb 70.600 127.070 SOURCE4 237 1.9392 na-ca-nh 72.480 118.620 SOURCE4 29 0.9759 nb-ca-nb 70.780 127.190 SOURCE4 585 1.1793 nb-ca-nc 70.900 127.320 SOURCE4 8 0.8052 nb-ca-nd 71.250 126.080 SOURCE4 14 0.9814 nb-ca-nh 73.200 116.950 SOURCE4 765 0.8040 nb-ca-oh 73.570 117.300 SOURCE4 64 0.9290 nb-ca-os 72.540 119.660 SOURCE4 76 0.6493 nb-ca-sh 81.390 117.590 SOURCE4 15 1.4616 nb-ca-ss 81.120 119.300 SOURCE4 41 1.3420 nc-ca-nc 70.670 128.740 SOURCE3 1 nc-ca-nh 72.770 118.860 SOURCE3 1 nd-ca-nd 70.670 128.740 SOURCE3 1 same_as_nc-ca-nc nd-ca-nh 72.770 118.860 SOURCE3 1 same_as_nc-ca-nh nh-ca-nh 71.400 120.980 SOURCE3 1 n -ca-nc 69.660 123.860 SOURCE3 1 n -ca-nd 69.660 123.860 SOURCE3 1 same_as_n-ca-nc n -ca-nh 71.290 116.160 SOURCE3 1 no-ca-no 67.420 117.140 SOURCE3 1 oh-ca-oh 72.630 120.000 SOURCE3 1 o -ca-o 78.210 126.820 SOURCE3 1 os-ca-os 74.010 113.730 SOURCE3 1 p2-ca-p2 58.980 121.200 SOURCE3 1 p3-ca-p3 59.440 121.460 SOURCE3 1 p5-ca-p5 60.760 120.000 SOURCE3 1 s4-ca-s4 104.060 105.810 SOURCE3 1 s6-ca-s6 105.770 105.810 SOURCE3 1 sh-ca-sh 98.150 120.240 SOURCE3 1 s -ca-s 98.380 125.140 SOURCE3 1 ss-ca-ss 100.760 115.150 SOURCE3 1 br-c -br 66.910 113.100 SOURCE3 1 br-c -c3 63.340 110.740 SOURCE3 1 0.0000 br-c -o 63.190 121.460 SOURCE3 5 1.6264 c1-c -c1 65.090 115.320 SOURCE3 1 c1-c -o 69.920 122.340 SOURCE3 1 c2-c -c2 67.170 116.780 SOURCE3 1 c2-c -ha 48.650 115.950 SOURCE3 1 c2-c -o 72.770 119.120 SOURCE3 2 0.0000 c2-c -s 81.850 119.160 SOURCE3 2 0.0000 c3-c -c3 62.820 116.050 SOURCE3 11 1.0986 c3-c -ca 62.590 118.540 SOURCE4 240 1.3614 c3-c -cc 63.240 118.000 SOURCE4 21 0.9834 c3-c -cd 63.500 117.020 SOURCE4 25 1.4755 c3-c -ce 63.470 116.250 SOURCE4 188 1.1613 c3-c -cf 63.300 116.860 SOURCE4 45 1.5859 c3-c -cg 64.260 115.000 SOURCE2 1 0.0000 c3-c -ch 64.260 115.000 SOURCE2 1 same_as_c3-c-cg c3-c -cl 62.560 111.990 SOURCE3 2 0.0125 c3-c -f 66.930 110.700 SOURCE2 1 0.0000 c3-c -h4 46.110 114.400 SOURCE4 57 0.4032 c3-c -ha 46.010 115.220 SOURCE3 15 0.3181 c3-c -i 56.870 112.940 SOURCE3 1 0.0000 c3-c -n2 66.620 114.530 SOURCE3 1 c3-c -n4 64.610 112.260 SOURCE3 2 0.0000 c3-c -n 67.860 115.150 SOURCE3 153 2.7443 c3-c -ne 68.090 111.390 SOURCE4 11 2.1430 c3-c -nf 67.430 113.380 SOURCE3 1 same_as_c3-c-ne c3-c -o 68.030 123.110 SOURCE3 267 3.0977 c3-c -oh 69.840 112.200 SOURCE3 14 1.8324 c3-c -os 69.260 111.960 SOURCE3 15 2.3072 c3-c -p3 58.900 116.420 SOURCE3 3 0.1291 c3-c -p5 58.320 118.900 SOURCE3 1 c3-c -pe 58.620 114.850 SOURCE3 1 0.0000 c3-c -pf 58.620 114.850 SOURCE3 1 same_as_c3-c-pe c3-c -px 58.600 115.600 SOURCE3 1 0.0000 c3-c -py 58.850 118.160 SOURCE3 3 1.0735 c3-c -s4 75.480 114.790 SOURCE3 1 c3-c -s6 75.500 114.720 SOURCE3 1 c3-c -s 78.510 123.730 SOURCE3 9 1.4528 c3-c -sh 78.430 114.210 SOURCE3 3 2.3916 c3-c -ss 78.990 114.320 SOURCE3 5 2.7478 c3-c -sx 75.280 113.970 SOURCE3 3 0.0610 c3-c -sy 75.800 114.280 SOURCE3 3 0.7341 ca-c -ca 63.030 118.580 SOURCE4 144 2.1146 ca-c -cc 64.370 115.570 SOURCE4 175 1.7981 ca-c -cd 63.940 117.130 SOURCE4 82 1.7238 ca-c -ce 63.290 118.610 SOURCE4 30 1.3375 ca-c -cf 62.800 120.470 SOURCE4 6 1.3008 ca-c -h4 46.520 115.140 SOURCE4 30 0.7320 ca-c -ha 46.800 114.120 SOURCE3 1 0.0000 ca-c -n 68.470 115.140 SOURCE4 571 1.4648 ca-c -ne 67.750 114.390 SOURCE4 5 0.2958 ca-c -o 68.670 123.440 SOURCE3 18 2.5574 ca-c -oh 70.110 113.440 SOURCE4 222 0.8421 ca-c -os 68.780 115.540 SOURCE3 5 2.6708 ca-c -s 79.130 123.040 SOURCE4 12 0.7935 ca-c -sh 77.270 118.630 SOURCE3 1 0.0000 ca-c -ss 79.040 115.130 SOURCE4 12 1.0069 br-cc-c 63.980 115.680 SOURCE4 8 0.4970 br-cc-cc 61.820 124.890 SOURCE4 8 1.9479 br-cc-cd 62.260 124.560 SOURCE4 32 2.4696 br-cc-na 64.600 121.420 SOURCE4 6 0.5507 c2-cc-c3 63.270 126.110 SOURCE3 2 0.0000 c2-cc-ca 65.400 124.420 SOURCE4 15 1.7107 c2-cc-cc 66.340 121.390 SOURCE4 29 2.2566 c2-cc-cd 69.090 117.020 SOURCE3 2 0.0703 c2-cc-ha 48.690 122.720 SOURCE3 2 0.0092 c2-cc-n 67.740 126.900 SOURCE3 1 0.0000 c2-cc-os 70.020 121.060 SOURCE4 11 0.8179 c -c -c3 61.720 116.860 SOURCE3 5 0.1653 c3-cc-ca 61.830 126.430 SOURCE4 119 1.7751 c3-cc-cc 64.660 115.970 SOURCE3 4 3.0507 c3-cc-cd 64.810 119.450 SOURCE3 35 8.2040 c3-cc-cf 65.450 117.840 SOURCE3 1 0.0000 c3-cc-ha 45.110 121.520 SOURCE3 32 3.2091 c3-cc-n2 65.940 126.280 SOURCE4 8 2.1234 c3-cc-n 66.540 118.360 SOURCE4 53 2.1705 c3-cc-na 65.440 122.990 SOURCE4 477 1.5214 c3-cc-nc 65.880 121.000 SOURCE4 66 0.8247 c3-cc-nd 65.890 123.750 SOURCE4 275 1.8941 c3-cc-os 67.480 117.090 SOURCE4 127 0.9464 c3-cc-ss 77.460 121.680 SOURCE4 145 0.8647 c -c -c 62.300 111.680 SOURCE3 2 6.1226 c -c -ca 61.730 118.340 SOURCE4 26 1.0692 ca-cc-cc 67.660 111.040 SOURCE3 9 7.9455 ca-cc-cd 68.230 113.510 SOURCE3 26 7.4229 ca-cc-ce 62.580 127.870 SOURCE4 11 1.7579 ca-cc-h4 45.570 128.660 SOURCE3 10 3.1167 ca-cc-ha 46.400 124.040 SOURCE3 34 3.6691 ca-cc-n 68.240 118.420 SOURCE4 17 2.2100 ca-cc-nc 67.790 120.310 SOURCE4 46 0.6711 ca-cc-nd 67.840 123.280 SOURCE4 182 2.3863 ca-cc-nh 67.460 122.450 SOURCE4 9 1.4092 ca-cc-oh 70.020 116.510 SOURCE4 12 1.7855 ca-cc-os 69.540 116.090 SOURCE4 58 2.0472 ca-cc-ss 78.690 120.980 SOURCE4 28 1.8865 c -cc-c2 65.620 120.880 SOURCE4 21 1.5157 c -cc-c3 64.900 112.750 SOURCE3 4 0.2063 c -cc-c 63.420 121.160 SOURCE4 48 0.7193 c -c -cc 64.020 111.670 SOURCE3 4 5.5146 c -cc-ca 63.550 122.950 SOURCE3 1 0.0000 c -cc-cc 63.720 122.690 SOURCE3 2 0.0000 cc-c -cc 64.820 115.970 SOURCE4 37 1.4486 cc-cc-cc 67.880 110.700 SOURCE3 54 3.4091 cc-cc-cd 68.160 114.190 SOURCE3 517 6.5960 cc-cc-ce 63.140 126.050 SOURCE4 10 2.3332 cc-cc-cf 65.650 123.920 SOURCE3 1 0.0000 cc-cc-cg 64.740 121.850 SOURCE4 6 0.8146 c -cc-cd 65.230 121.510 SOURCE4 919 2.2603 cc-c -cd 65.730 112.790 SOURCE3 1 0.0000 c -cc-ce 63.360 122.370 SOURCE4 5 0.0254 cc-c -ce 64.640 115.680 SOURCE4 6 1.2033 cc-cc-f 66.350 119.410 SOURCE4 7 0.4917 c -cc-cg 64.980 118.140 SOURCE4 7 0.7745 cc-cc-h4 45.560 129.470 SOURCE3 171 2.2734 cc-cc-ha 47.460 119.260 SOURCE4 506 1.6808 c -cc-cl 62.790 116.010 SOURCE4 19 0.9295 cc-cc-n2 69.460 121.150 SOURCE3 6 0.4642 cc-cc-n 67.950 119.890 SOURCE3 36 0.2095 cc-cc-na 72.210 106.800 SOURCE3 33 0.6297 cc-cc-nc 69.950 113.420 SOURCE3 4 1.3957 cc-cc-nd 71.150 112.560 SOURCE3 141 4.2871 cc-cc-nh 68.510 119.190 SOURCE4 142 2.2114 cc-cc-oh 69.230 119.670 SOURCE4 10 2.3619 cc-cc-os 69.380 117.090 SOURCE4 99 2.4776 cc-cc-pd 63.840 115.360 SOURCE3 84 same_as_cd-cd-pc cc-cc-ss 80.780 115.020 SOURCE3 2 0.0000 cc-cc-sy 74.830 128.360 SOURCE4 8 0.9813 c -c -cd 64.020 111.670 SOURCE3 4 5.5146 cd-cc-cd 67.630 121.160 SOURCE4 42 2.0764 cd-cc-ce 63.480 129.500 SOURCE4 139 2.1675 cd-cc-cl 61.780 123.720 SOURCE4 48 1.9010 cd-cc-f 67.420 121.080 SOURCE4 28 0.8788 cd-cc-h4 47.190 129.110 SOURCE3 418 3.1355 cd-cc-ha 48.350 122.890 SOURCE3 584 2.9334 cd-cc-n 70.720 115.520 SOURCE3 52 1.3322 cd-cc-na 72.910 109.420 SOURCE3 265 2.6051 cd-cc-nc 70.990 114.980 SOURCE3 23 5.3935 cd-cc-nh 68.380 125.040 SOURCE3 1 0.0000 cd-cc-no 65.780 128.950 SOURCE4 117 1.4740 cd-cc-oh 69.580 124.030 SOURCE4 59 1.2544 cd-cc-os 69.960 120.300 SOURCE3 64 5.4354 cd-cc-ss 82.940 111.220 SOURCE4 692 1.2683 cd-cc-sy 76.410 125.160 SOURCE4 19 1.1014 ce-cc-na 66.420 124.140 SOURCE4 40 1.5665 ce-cc-nc 66.980 121.700 SOURCE4 8 1.6500 ce-cc-nd 67.220 123.910 SOURCE4 11 1.1451 ce-cc-os 68.210 119.170 SOURCE4 59 0.7385 ce-cc-ss 78.460 120.940 SOURCE4 31 1.2422 c -cc-f 66.160 116.870 SOURCE4 16 0.5322 cg-cc-na 67.510 122.350 SOURCE4 5 0.8112 cg-cc-ss 78.880 120.700 SOURCE4 12 0.9090 cc-c -h4 47.130 115.450 SOURCE4 5 0.8021 c -cc-ha 46.990 117.020 SOURCE3 56 1.9713 cl-cc-na 63.840 121.610 SOURCE4 12 0.3436 cl-cc-nd 63.930 122.510 SOURCE4 5 1.6568 cl-cc-ss 79.050 119.850 SOURCE4 11 1.0626 c -cc-n2 68.530 120.890 SOURCE3 1 0.0000 c -cc-n 68.110 116.330 SOURCE4 20 1.9278 cc-c -n 70.190 111.860 SOURCE3 36 2.3407 c -cc-nc 66.280 123.150 SOURCE4 23 2.1612 cc-c -nd 67.520 116.400 SOURCE4 23 1.1407 c -cc-nd 70.070 112.910 SOURCE3 1 0.0000 c -cc-ne 67.110 119.880 SOURCE4 6 0.3139 cc-c -o 68.910 125.710 SOURCE3 66 2.4784 c -cc-oh 70.150 113.450 SOURCE4 35 1.3440 cc-c -oh 71.160 112.580 SOURCE4 50 0.7342 c -cc-os 67.710 119.810 SOURCE4 52 1.7157 cc-c -os 70.500 112.300 SOURCE3 6 2.7842 cc-c -s 78.050 127.940 SOURCE4 12 0.9342 cc-c -ss 80.330 112.520 SOURCE4 10 0.6933 cx-cc-nd 65.680 127.750 SOURCE4 12 1.7156 cx-cc-os 68.010 118.080 SOURCE4 10 0.0955 cd-c -cd 64.770 116.170 SOURCE4 19 1.1663 cd-c -cx 63.880 117.460 SOURCE4 13 0.1625 cd-c -n 70.190 111.860 SOURCE3 36 2.3407 cd-c -nc 68.310 115.760 SOURCE4 10 0.7131 cd-c -nd 68.300 113.750 SOURCE4 14 0.0860 cd-c -o 68.910 125.710 SOURCE3 66 2.4784 cd-c -oh 70.770 113.840 SOURCE4 35 1.1033 cd-c -os 70.500 112.300 SOURCE3 6 2.7842 ce-c -ce 64.340 115.790 SOURCE4 73 0.4467 ce-c -cf 64.040 116.890 SOURCE4 11 1.6021 ce-c -cx 63.950 116.250 SOURCE4 6 0.6351 ce-c -h4 46.930 114.880 SOURCE4 19 0.3355 ce-c -ha 46.930 115.220 SOURCE3 7 2.4188 ce-c -n 68.880 115.010 SOURCE3 2 0.5478 ce-c -o 69.270 122.920 SOURCE3 17 3.5085 ce-c -oh 70.250 114.300 SOURCE4 94 1.5074 ce-c -os 70.050 112.620 SOURCE4 125 2.0061 ce-c -s 81.120 117.800 SOURCE3 1 0.0000 ce-c -ss 80.920 110.390 SOURCE4 5 0.6050 cf-c -cf 64.070 116.780 SOURCE3 1 same_as_ce-c-ce cf-c -ha 46.930 115.220 SOURCE3 7 same_as_ce-c-ha cf-c -n 68.800 115.290 SOURCE4 30 1.1758 cf-c -o 69.270 122.920 SOURCE3 17 3.5085 cf-c -oh 70.490 113.530 SOURCE4 34 2.1382 cf-c -os 70.720 110.510 SOURCE4 24 0.9128 cf-c -s 81.120 117.800 SOURCE3 1 same_as_ce-c-s cg-c -cg 65.440 115.380 SOURCE3 1 0.0000 cg-c -ha 47.800 113.900 SOURCE2 1 0.0000 cg-c -o 70.210 122.310 SOURCE3 2 0.0000 c -c -h4 44.620 116.360 SOURCE4 5 0.5586 h4-cc-n 50.390 117.620 SOURCE3 53 0.9721 h4-cc-na 50.220 119.660 SOURCE3 294 2.4702 h4-cc-nc 50.000 120.030 SOURCE3 16 2.3863 h4-cc-nd 51.390 119.110 SOURCE3 135 1.6946 h4-cc-os 52.270 111.890 SOURCE3 61 2.3500 h4-cc-ss 54.360 117.750 SOURCE3 40 3.1156 h5-cc-n 50.870 115.610 SOURCE4 10 0.8505 h5-cc-na 49.760 122.100 SOURCE3 16 1.4626 h5-cc-nc 49.290 123.700 SOURCE3 6 0.3547 h5-cc-nd 50.130 125.380 SOURCE3 40 2.2157 h5-cc-os 51.300 116.330 SOURCE3 12 3.2919 h5-cc-ss 53.390 122.000 SOURCE3 6 0.7237 c -c -ha 44.850 115.430 SOURCE2 3 0.6549 ha-cc-na 49.820 121.500 SOURCE2 1 0.0000 ha-cc-nc 50.730 116.540 SOURCE3 5 1.4482 ha-cc-nd 51.410 118.880 SOURCE3 20 2.8923 ha-cc-os 52.490 110.860 SOURCE3 7 1.3846 ha-cc-pd 42.350 121.760 SOURCE3 84 same_as_ha-cd-pc ha-cc-ss 53.490 121.640 SOURCE2 5 1.3276 ch-c -ch 65.440 115.380 SOURCE3 1 same_as_cg-c-cg ch-c -ha 47.800 113.900 SOURCE2 1 same_as_cg-c-ha ch-c -o 70.210 122.310 SOURCE3 2 same_as_cg-c-o cl-c -cl 63.330 111.300 SOURCE2 1 0.0000 cl-c -f 63.490 112.000 SOURCE2 1 0.0000 cl-c -ha 43.460 109.900 SOURCE2 1 0.0000 cl-c -o 64.280 121.510 SOURCE3 6 1.6987 cl-c -s 77.210 127.600 SOURCE2 1 0.0000 c -c -n 67.530 112.140 SOURCE4 53 2.1247 na-cc-nc 70.660 121.830 SOURCE4 169 1.0340 na-cc-nd 74.780 112.020 SOURCE3 17 2.2434 na-cc-no 68.480 124.900 SOURCE4 48 0.7933 na-cc-oh 73.310 117.260 SOURCE4 16 0.9090 na-cc-sx 80.050 117.040 SOURCE4 13 0.4187 na-cc-sy 79.760 120.550 SOURCE4 7 1.7547 n -cc-c 68.190 116.060 SOURCE3 1 0.0000 nc-cc-nd 72.510 118.690 SOURCE3 9 6.6642 nc-cc-nh 72.700 115.660 SOURCE4 12 1.0083 nc-cc-no 69.310 121.540 SOURCE4 7 0.9221 nc-cc-ss 81.790 119.860 SOURCE3 2 0.0000 nd-cc-nd 70.880 128.170 SOURCE4 7 0.0269 nd-cc-ne 69.290 129.660 SOURCE4 7 0.4306 nd-cc-nh 72.410 120.110 SOURCE3 5 0.9313 nd-cc-no 69.900 122.680 SOURCE4 16 0.3393 nd-cc-oh 72.800 122.190 SOURCE4 11 0.7091 nd-cc-os 74.240 115.060 SOURCE4 109 2.3512 nd-cc-sh 79.410 124.920 SOURCE4 5 0.9563 nd-cc-ss 84.180 114.510 SOURCE3 8 0.3449 nd-cc-sx 76.960 127.600 SOURCE4 14 1.1650 nd-cc-sy 79.280 123.080 SOURCE4 13 1.0531 ne-cc-ss 82.750 116.990 SOURCE4 7 0.1657 nh-cc-nh 72.930 115.960 SOURCE3 1 0.0000 nh-cc-os 72.780 117.270 SOURCE4 13 0.7995 nh-cc-ss 81.210 122.040 SOURCE4 80 1.2781 n -cc-n2 74.770 114.480 SOURCE4 15 2.3208 n -cc-na 70.450 122.180 SOURCE4 46 2.2856 n -cc-nc 70.960 120.010 SOURCE4 10 1.5583 n -cc-nd 71.200 122.710 SOURCE4 141 1.6659 n -cc-nh 72.220 116.850 SOURCE4 32 0.7619 no-cc-os 71.010 117.590 SOURCE4 62 0.2199 no-cc-ss 80.690 121.100 SOURCE4 10 0.0957 n -cc-ss 80.680 123.050 SOURCE4 38 1.0101 c -c -o 67.160 120.990 SOURCE4 233 2.0333 c -c -oh 68.200 113.230 SOURCE3 5 0.5615 c -c -os 68.180 111.390 SOURCE4 14 0.4038 os-cc-ss 78.460 132.010 SOURCE3 1 0.0000 ss-cc-ss 100.050 121.280 SOURCE4 20 2.4461 ss-cc-sy 98.380 121.770 SOURCE4 20 0.4970 cx-c -cx 85.450 64.600 SOURCE2 1 0.0000 cx-c -n 68.690 114.490 SOURCE4 23 1.4914 cx-c -o 68.880 122.820 SOURCE4 97 2.2075 cx-c -oh 70.490 112.320 SOURCE4 10 0.6413 cx-c -os 70.060 111.480 SOURCE4 16 1.3998 cy-c -cy 70.140 90.550 SOURCE2 2 2.4500 cy-c -n 75.430 91.540 SOURCE4 249 0.5104 cy-c -o 64.270 135.040 SOURCE4 253 1.3450 cy-c -oh 69.090 112.480 SOURCE4 5 1.0793 cy-c -os 74.550 94.890 SOURCE4 8 0.6016 c2-cd-c3 63.270 126.110 SOURCE3 2 0.0000 c2-cd-ca 64.430 128.220 SOURCE3 1 same_as_c2-cc-ca c2-cd-cc 69.090 117.020 SOURCE3 2 same_as_c2-cc-cd c2-cd-cd 65.270 125.410 SOURCE3 3 2.0867 c2-cd-ha 48.690 122.720 SOURCE3 2 same_as_c2-cc-ha c2-cd-n 67.740 126.900 SOURCE3 1 same_as_c2-cc-n c2-cd-os 70.530 119.310 SOURCE3 2 same_as_c2-cc-os c3-cd-ca 64.050 117.810 SOURCE3 8 same_as_c3-cc-ca c3-cd-cc 64.810 119.450 SOURCE3 35 8.2040 c3-cd-cd 64.660 115.970 SOURCE3 4 3.0507 c3-cd-ce 65.260 117.840 SOURCE3 1 same_as_c3-cc-cf c3-cd-ha 45.110 121.520 SOURCE3 32 3.2091 c3-cd-n2 64.650 131.550 SOURCE3 1 same_as_c3-cc-n2 c3-cd-n 65.600 121.760 SOURCE4 15 1.7884 c3-cd-na 65.670 122.140 SOURCE4 155 1.5600 c3-cd-nc 66.940 119.910 SOURCE4 200 1.6430 c3-cd-nd 65.900 120.920 SOURCE4 243 0.8832 c3-cd-os 67.630 116.540 SOURCE4 76 0.6353 c3-cd-ss 77.510 121.530 SOURCE4 26 1.4478 ca-cd-cc 68.230 113.510 SOURCE3 26 7.4229 ca-cd-cd 67.660 111.040 SOURCE3 9 7.9455 ca-cd-ce 65.000 125.100 SOURCE4 9 1.9265 ca-cd-h4 45.570 128.660 SOURCE3 10 3.1167 ca-cd-ha 46.400 124.040 SOURCE3 34 3.6691 ca-cd-n 72.510 104.870 SOURCE3 1 same_as_ca-cc-n ca-cd-na 67.030 123.450 SOURCE4 39 1.9138 ca-cd-nc 70.230 115.050 SOURCE3 6 4.3938 ca-cd-nd 67.650 120.810 SOURCE4 116 1.2165 ca-cd-oh 69.080 119.320 SOURCE4 9 1.2731 ca-cd-os 70.040 114.450 SOURCE4 76 2.2248 ca-cd-ss 79.130 119.640 SOURCE4 15 1.8842 c -cd-c2 65.380 121.760 SOURCE3 1 same_as_c-cc-c2 c -cd-c3 63.560 117.570 SOURCE4 122 1.4868 c -cd-c 63.410 121.180 SOURCE4 16 1.9017 c -cd-ca 63.550 122.950 SOURCE3 1 same_as_c-cc-ca c -cd-cc 65.280 121.320 SOURCE4 789 2.4126 cc-cd-cc 68.010 119.800 SOURCE4 91 1.1370 cc-cd-cd 68.160 114.190 SOURCE3 517 6.5960 cc-cd-cf 64.080 126.280 SOURCE4 71 2.2936 cc-cd-ch 64.920 126.050 SOURCE4 30 1.4695 cc-cd-cl 61.810 123.620 SOURCE4 14 1.9282 cc-cd-cy 63.930 122.130 SOURCE4 10 0.8509 c -cd-cd 63.720 122.690 SOURCE3 2 0.0000 c -cd-cf 63.000 123.100 SOURCE4 5 2.3108 cc-cd-h4 47.190 129.110 SOURCE3 418 3.1355 cc-cd-ha 48.350 122.890 SOURCE3 584 2.9334 c -cd-cl 62.750 116.190 SOURCE4 5 1.0839 cc-cd-n 70.720 115.520 SOURCE3 52 1.3322 cc-cd-na 72.910 109.420 SOURCE3 265 2.6051 cc-cd-nc 69.420 123.820 SOURCE4 14 0.3678 cc-cd-nd 72.030 111.680 SOURCE4 1078 1.9168 cc-cd-nh 68.700 123.880 SOURCE4 105 2.2114 cc-cd-oh 69.540 123.710 SOURCE4 47 1.3029 cc-cd-os 69.960 120.300 SOURCE3 64 5.4354 cc-cd-ss 82.380 112.740 SOURCE4 192 2.2341 cc-cd-sy 76.890 124.690 SOURCE4 22 0.6891 cd-cd-cd 67.880 110.700 SOURCE3 54 3.4091 cd-cd-ce 65.800 122.560 SOURCE4 38 1.7758 cd-cd-cf 62.580 127.560 SOURCE4 32 2.4879 cd-cd-ch 63.320 127.380 SOURCE4 21 0.9462 cd-cd-cy 63.170 120.930 SOURCE4 6 1.2205 cd-cd-h4 45.560 129.470 SOURCE3 171 2.2734 cd-cd-ha 47.020 121.510 SOURCE4 1245 2.1421 cd-cd-n2 69.520 121.150 SOURCE3 6 0.4642 cd-cd-n 67.950 119.890 SOURCE3 36 0.2095 cd-cd-na 72.210 106.800 SOURCE3 33 same_as_cc-cc-na cd-cd-nc 71.150 112.560 SOURCE3 141 4.2871 cd-cd-nd 67.440 122.020 SOURCE4 101 2.1232 cd-cd-nh 68.260 120.050 SOURCE4 86 1.2878 cd-cd-oh 68.090 123.300 SOURCE4 17 2.3237 cd-cd-os 69.300 117.360 SOURCE4 112 1.9292 cd-cd-pc 63.840 115.360 SOURCE3 84 3.2889 cd-cd-ss 78.930 120.470 SOURCE4 29 1.6911 ce-cd-nd 68.130 124.900 SOURCE4 5 2.3975 cf-cd-na 66.090 124.600 SOURCE4 8 1.6033 cf-cd-nc 67.940 120.490 SOURCE4 26 1.3524 cf-cd-nd 66.910 121.180 SOURCE4 29 1.3143 cf-cd-os 68.380 117.800 SOURCE4 7 1.1308 cf-cd-ss 77.470 123.670 SOURCE4 7 1.5823 c -cd-h4 46.770 118.190 SOURCE4 8 0.2226 c -cd-ha 46.990 117.020 SOURCE3 56 1.9713 cl-cd-nc 63.230 125.300 SOURCE3 1 same_as_cl-cc-nd c -cd-n2 68.580 120.890 SOURCE3 1 same_as_c-cc-n2 c -cd-n 68.190 116.060 SOURCE3 1 same_as_n-cc-c c -cd-nc 67.450 121.860 SOURCE4 46 2.4699 c -cd-nd 64.310 130.800 SOURCE3 1 0.0000 c -cd-oh 69.870 114.020 SOURCE4 18 0.9546 c -cd-os 68.070 118.550 SOURCE4 26 2.1350 h4-cd-n 50.390 117.620 SOURCE3 53 0.9721 h4-cd-na 50.220 119.660 SOURCE3 294 2.4702 h4-cd-nc 51.390 119.110 SOURCE3 135 1.6946 h4-cd-nd 50.000 120.030 SOURCE3 16 2.3863 h4-cd-os 52.270 111.890 SOURCE3 61 2.3500 h4-cd-ss 54.360 117.750 SOURCE3 40 3.1156 h5-cd-n 50.820 115.830 SOURCE4 10 0.2888 h5-cd-na 49.760 122.100 SOURCE3 16 1.4626 h5-cd-nc 50.130 125.380 SOURCE3 40 2.2157 h5-cd-nd 49.290 123.700 SOURCE3 6 0.3547 h5-cd-os 51.300 116.330 SOURCE3 12 3.2919 h5-cd-ss 53.390 122.000 SOURCE3 6 0.7237 ha-cd-na 49.820 121.500 SOURCE2 1 same_as_ha-cc-na ha-cd-nc 51.410 118.880 SOURCE3 20 2.8923 ha-cd-nd 50.730 116.540 SOURCE3 5 1.4482 ha-cd-os 52.490 110.860 SOURCE3 7 1.3846 ha-cd-pc 42.350 121.760 SOURCE3 84 2.2216 ha-cd-ss 53.490 121.640 SOURCE2 5 same_as_ha-cc-ss na-cd-nc 74.780 112.020 SOURCE3 17 2.2434 na-cd-nd 70.890 121.040 SOURCE4 62 1.4580 na-cd-nh 72.430 116.980 SOURCE4 46 1.4937 na-cd-ss 84.890 111.460 SOURCE4 20 0.8600 nc-cd-nd 73.390 115.840 SOURCE4 213 1.4060 nc-cd-nh 72.410 120.110 SOURCE3 5 0.9313 nc-cd-oh 73.040 120.890 SOURCE4 11 1.5340 nc-cd-os 73.420 117.640 SOURCE4 100 1.8409 nc-cd-ss 84.180 114.510 SOURCE3 8 0.3449 nd-cd-nd 69.470 125.580 SOURCE4 13 0.4672 nd-cd-nh 72.140 117.470 SOURCE4 23 1.5450 nd-cd-ss 81.790 119.860 SOURCE3 2 same_as_nc-cc-ss nh-cd-nh 72.930 115.960 SOURCE3 1 same_as_nh-cc-nh nh-cd-os 73.160 116.070 SOURCE4 12 0.5342 nh-cd-ss 81.480 121.220 SOURCE4 11 1.1514 n -cd-na 70.500 122.010 SOURCE4 13 1.2061 n -cd-nc 70.990 123.410 SOURCE4 88 0.9565 n -cd-nd 69.060 126.700 SOURCE4 54 0.3231 n -cd-nh 72.210 116.880 SOURCE4 47 0.3458 n -cd-ss 80.730 122.890 SOURCE4 7 1.1978 oh-cd-os 75.470 111.610 SOURCE4 6 1.1909 os-cd-ss 78.460 132.010 SOURCE3 1 same_as_os-cc-ss ss-cd-ss 99.630 122.300 SOURCE3 2 same_as_ss-cc-ss ss-cd-sy 98.720 121.620 SOURCE4 19 0.4931 c2-ce-c3 64.300 122.890 SOURCE3 7 1.0449 c2-ce-ca 65.160 123.080 SOURCE3 6 2.1589 c2-ce-cc 65.550 123.840 SOURCE4 49 2.1264 c2-ce-ce 65.730 123.080 SOURCE3 12 0.6518 c2-ce-cg 66.680 121.580 SOURCE4 18 1.3663 c2-ce-cl 62.220 119.510 SOURCE4 24 1.4963 c2-ce-h4 48.640 125.580 SOURCE4 11 0.9381 c2-ce-ha 49.560 121.100 SOURCE3 46 2.4054 c2-ce-n1 72.730 117.850 SOURCE4 7 0.3180 c2-ce-n2 70.340 128.700 SOURCE3 1 0.0000 c2-ce-na 69.290 119.190 SOURCE4 5 0.8452 c2-ce-ne 69.730 118.320 SOURCE3 7 1.0468 c2-ce-oh 70.180 123.780 SOURCE4 10 1.8182 c2-ce-p2 61.560 118.240 SOURCE3 1 c2-ce-pe 61.300 118.760 SOURCE3 8 2.3984 c2-ce-px 60.970 119.720 SOURCE3 6 0.5213 c2-ce-py 61.150 122.130 SOURCE3 5 3.1367 c2-ce-sx 78.010 119.870 SOURCE3 5 0.8557 c2-ce-sy 78.410 120.350 SOURCE3 5 0.5401 c3-ce-ca 62.810 119.110 SOURCE4 127 1.8824 c3-ce-cc 63.490 118.180 SOURCE4 22 1.7743 c3-ce-ce 63.910 116.590 SOURCE4 175 1.6539 c3-ce-cf 64.510 122.180 SOURCE4 119 2.0632 c3-ce-cg 63.790 118.480 SOURCE4 8 1.4756 c3-ce-n2 66.940 122.640 SOURCE4 76 2.0781 c3-ce-nf 67.240 120.750 SOURCE4 6 2.1938 c3-ce-nh 65.740 119.900 SOURCE4 5 0.9634 ca-ce-ca 63.870 117.820 SOURCE4 100 0.9790 ca-ce-cc 64.120 118.640 SOURCE4 12 0.8455 ca-ce-ce 63.840 119.620 SOURCE4 14 1.9171 ca-ce-cf 64.090 127.310 SOURCE4 132 1.9691 ca-ce-cl 62.350 114.220 SOURCE4 6 1.3164 ca-ce-h4 46.710 116.860 SOURCE4 74 0.9179 ca-ce-ha 47.080 115.120 SOURCE4 210 1.0763 ca-ce-n2 68.510 120.720 SOURCE3 1 0.0000 ca-ce-nf 67.770 122.500 SOURCE4 11 2.3863 ca-ce-nh 67.850 115.510 SOURCE4 93 0.9284 ca-ce-oh 68.500 117.180 SOURCE4 5 0.5951 ca-ce-os 68.570 115.580 SOURCE4 8 1.0735 ca-ce-ss 77.470 117.730 SOURCE4 5 1.1596 c -ce-c2 65.820 120.420 SOURCE3 13 1.8877 c -ce-c3 63.430 116.630 SOURCE4 169 2.4309 c -ce-c 62.550 122.540 SOURCE4 22 1.3987 c -ce-ca 63.790 117.980 SOURCE4 8 1.5129 cc-ce-cd 63.280 130.360 SOURCE4 5 2.3402 cc-ce-cf 65.060 125.790 SOURCE4 39 1.5227 c -ce-cd 63.740 126.070 SOURCE3 1 same_as_c-cf-cc c -ce-ce 63.460 120.890 SOURCE4 16 1.8719 c -ce-cf 64.260 126.410 SOURCE3 2 5.7847 c -ce-cg 64.570 118.320 SOURCE4 15 1.0595 cc-ce-h4 47.610 115.400 SOURCE4 29 0.8744 cc-ce-ha 47.630 115.360 SOURCE4 66 0.9385 c -ce-cl 62.010 115.400 SOURCE4 6 1.0958 cc-ce-n2 68.910 121.690 SOURCE4 52 2.2459 cc-ce-nh 67.360 119.170 SOURCE4 8 2.1378 c -ce-cy 72.720 88.220 SOURCE4 19 0.3234 cd-ce-ce 65.140 122.940 SOURCE4 6 0.3490 cd-ce-ha 49.760 115.940 SOURCE4 23 1.6379 ce-ce-ce 64.550 118.740 SOURCE3 1 0.0000 ce-ce-cf 65.490 124.050 SOURCE4 166 1.7004 ce-ce-cl 61.600 117.930 SOURCE4 12 0.2639 ce-ce-h4 47.060 118.000 SOURCE4 10 0.8551 ce-ce-ha 47.500 115.900 SOURCE3 12 0.4670 ce-ce-n1 66.840 127.150 SOURCE3 2 same_as_cf-cf-n1 ce-ce-n2 68.520 123.000 SOURCE3 2 0.0000 ce-ce-oh 69.180 116.890 SOURCE4 11 2.0380 cf-ce-cg 66.060 123.940 SOURCE4 21 1.4852 cf-ce-cy 60.530 137.740 SOURCE4 13 0.3952 cf-ce-h4 49.030 123.760 SOURCE4 5 1.0909 cf-ce-ha 50.180 118.290 SOURCE4 299 1.3038 cf-ce-n1 72.090 120.030 SOURCE4 6 1.9451 cf-ce-n 72.630 108.180 SOURCE4 54 0.5772 cf-ce-nh 69.450 121.520 SOURCE4 12 2.0106 cf-ce-oh 70.830 121.620 SOURCE4 12 0.5995 cg-ce-cg 65.510 118.510 SOURCE4 6 0.9614 cg-ce-ha 47.910 116.610 SOURCE4 12 0.3943 cg-ce-n1 69.540 119.500 SOURCE2 1 0.0000 cg-ce-n2 69.590 121.430 SOURCE4 6 0.8382 c -ce-ha 46.590 117.260 SOURCE3 11 2.7158 c -ce-n 66.170 118.730 SOURCE4 129 1.5548 c -ce-nh 67.880 115.220 SOURCE4 18 2.4886 c -ce-oh 68.230 117.920 SOURCE4 5 1.4580 c -ce-os 69.050 113.780 SOURCE4 21 1.8258 h4-ce-n1 52.650 116.360 SOURCE4 7 0.2182 h4-ce-n2 52.370 121.520 SOURCE4 105 1.2900 h4-ce-ne 49.720 115.810 SOURCE4 7 1.9836 ha-ce-n1 52.770 115.960 SOURCE3 2 same_as_ha-cf-n1 ha-ce-n2 52.850 119.510 SOURCE3 2 0.4623 ha-ce-ne 49.160 118.590 SOURCE3 5 1.1113 ha-ce-nh 50.580 114.990 SOURCE3 1 0.0000 ha-ce-p2 40.610 120.110 SOURCE3 1 ha-ce-pe 40.640 119.330 SOURCE3 6 0.8966 ha-ce-px 40.810 117.900 SOURCE3 6 0.1809 ha-ce-py 41.340 118.720 SOURCE3 3 0.3064 ha-ce-sx 52.960 115.450 SOURCE3 3 0.6640 ha-ce-sy 53.580 114.860 SOURCE3 3 0.4717 n2-ce-nh 71.550 124.860 SOURCE4 83 2.0415 n2-ce-os 74.520 118.130 SOURCE4 6 0.1367 n2-ce-ss 81.510 117.230 SOURCE4 6 2.0518 ne-ce-ne 68.070 123.870 SOURCE3 1 0.0000 ne-ce-nh 71.870 112.910 SOURCE4 12 1.1263 nf-ce-nh 73.250 118.130 SOURCE4 6 0.5842 pe-ce-pe 57.690 129.790 SOURCE3 1 0.0000 py-ce-py 64.070 108.060 SOURCE3 1 0.0000 sx-ce-sx 97.090 120.320 SOURCE3 1 0.0000 sy-ce-sy 98.050 119.970 SOURCE3 1 0.0000 c2-cf-c3 64.300 122.890 SOURCE3 7 same_as_c2-ce-c3 c2-cf-ca 65.160 123.080 SOURCE3 6 same_as_c2-ce-ca c2-cf-cd 65.810 122.050 SOURCE4 23 1.7894 c2-cf-cf 65.730 123.080 SOURCE3 12 same_as_c2-ce-ce c2-cf-ch 66.510 122.220 SOURCE3 3 same_as_c2-ce-cg c2-cf-ha 49.560 121.100 SOURCE3 46 same_as_c2-ce-ha c2-cf-n2 70.340 128.700 SOURCE3 1 same_as_c2-ce-n2 c2-cf-nf 69.730 118.320 SOURCE3 7 same_as_c2-ce-ne c2-cf-p2 61.560 118.240 SOURCE3 1 same_as_c2-ce-p2 c2-cf-pf 61.300 118.760 SOURCE3 8 same_as_c2-ce-pe c2-cf-px 60.970 119.720 SOURCE3 6 same_as_c2-ce-px c2-cf-py 61.150 122.130 SOURCE3 5 same_as_c2-ce-py c2-cf-sx 78.010 119.870 SOURCE3 5 same_as_c2-ce-sx c2-cf-sy 78.410 120.350 SOURCE3 5 same_as_c2-ce-sy c3-cf-ca 62.650 119.700 SOURCE4 51 1.2029 c3-cf-cd 63.300 118.280 SOURCE4 17 0.8680 c3-cf-ce 64.550 122.030 SOURCE4 102 1.9728 c3-cf-cf 63.520 118.010 SOURCE4 69 0.9443 c3-cf-n2 66.670 123.650 SOURCE4 5 1.9155 ca-cf-ca 64.500 115.530 SOURCE4 12 0.5692 ca-cf-cc 62.810 130.800 SOURCE4 12 1.2696 ca-cf-cd 64.490 116.650 SOURCE4 5 0.8685 ca-cf-ce 64.050 127.440 SOURCE4 186 1.8735 ca-cf-ha 47.060 115.210 SOURCE4 135 0.9402 ca-cf-n2 68.510 120.720 SOURCE3 1 same_as_ca-ce-n2 ca-cf-ne 67.710 122.810 SOURCE4 11 2.3913 ca-cf-oh 69.220 115.690 SOURCE4 6 0.8381 c -cf-c2 65.820 120.420 SOURCE3 13 same_as_c-ce-c2 c -cf-c3 62.670 119.470 SOURCE4 19 1.2665 c -cf-c 63.510 118.850 SOURCE3 1 same_as_c-ce-c c -cf-cc 63.930 126.070 SOURCE3 1 0.0000 cc-cf-cf 64.530 126.040 SOURCE4 6 1.0648 c -cf-cd 64.140 117.760 SOURCE4 10 1.2451 c -cf-ce 64.260 126.410 SOURCE3 2 same_as_c-ce-cf cc-cf-ha 50.290 114.810 SOURCE4 16 0.9788 cd-cf-ce 64.650 126.530 SOURCE4 49 2.0998 cd-cf-ha 47.360 115.570 SOURCE4 47 0.8973 cd-cf-n2 69.140 120.020 SOURCE4 17 2.4566 ce-cf-cf 65.420 124.330 SOURCE4 175 1.6942 ce-cf-ch 66.150 123.630 SOURCE4 20 1.3910 ce-cf-ha 50.240 117.980 SOURCE4 356 1.4772 ce-cf-n 72.320 108.630 SOURCE4 10 1.2271 ce-cf-oh 71.100 121.930 SOURCE4 12 1.6250 cf-cf-cf 64.550 118.740 SOURCE3 1 same_as_ce-ce-ce cf-cf-h4 47.050 117.940 SOURCE4 9 0.8559 cf-cf-ha 47.500 115.900 SOURCE3 12 0.4670 cf-cf-n1 66.650 127.150 SOURCE3 2 2.1936 cf-cf-n2 69.760 118.660 SOURCE4 11 1.2238 c -cf-ha 46.590 117.260 SOURCE3 11 2.7158 ch-cf-ch 66.000 116.750 SOURCE3 1 same_as_cg-ce-cg ch-cf-ha 47.950 116.400 SOURCE4 6 0.3381 ch-cf-n1 69.330 119.500 SOURCE2 1 same_as_cg-ce-n1 c -cf-n2 70.160 114.880 SOURCE4 5 1.3647 c -cf-n 66.600 116.790 SOURCE4 8 0.8255 c -cf-nh 65.940 122.760 SOURCE3 1 same_as_c-ce-nh f -c -f 72.220 107.350 SOURCE2 2 0.2500 h4-cf-n2 52.210 122.140 SOURCE4 11 0.9297 h4-cf-ne 52.280 120.210 SOURCE4 6 0.8104 ha-cf-n1 52.480 115.960 SOURCE3 2 3.5425 ha-cf-n2 52.850 119.510 SOURCE3 2 same_as_ha-ce-n2 ha-cf-nf 49.160 118.590 SOURCE3 5 same_as_ha-ce-ne ha-cf-nh 50.850 114.990 SOURCE3 1 same_as_ha-ce-nh ha-cf-p2 40.610 120.110 SOURCE3 1 same_as_ha-ce-p2 ha-cf-pf 40.640 119.330 SOURCE3 6 same_as_ha-ce-pe ha-cf-px 40.810 117.900 SOURCE3 6 same_as_ha-ce-px ha-cf-py 41.340 118.720 SOURCE3 3 same_as_ha-ce-py ha-cf-sx 52.960 115.450 SOURCE3 3 same_as_ha-ce-sx ha-cf-sy 53.580 114.860 SOURCE3 3 same_as_ha-ce-sy n2-cf-nh 71.540 125.890 SOURCE4 9 1.5587 nf-cf-nf 68.070 123.870 SOURCE3 1 same_as_ne-ce-ne f -c -o 73.210 123.440 SOURCE3 1 pf-cf-pf 57.690 129.790 SOURCE3 1 same_as_pe-ce-pe py-cf-py 64.070 108.060 SOURCE3 1 same_as_py-ce-py f -c -s 80.250 124.000 SOURCE2 1 0.0000 sx-cf-sx 97.090 120.320 SOURCE3 1 same_as_sx-ce-sx sy-cf-sy 98.050 119.970 SOURCE3 1 same_as_sy-ce-sy c1-cg-ca 56.530 179.460 SOURCE4 17 0.3461 c1-cg-cc 56.970 178.600 SOURCE4 6 0.3822 c1-cg-ce 56.960 178.000 SOURCE4 6 0.4324 c1-cg-cg 58.180 179.660 SOURCE4 16 0.1241 c1-cg-ne 62.730 170.020 SOURCE3 4 1.1724 c1-cg-pe 56.730 173.290 SOURCE3 11 4.9305 ca-cg-ch 56.940 179.490 SOURCE4 5 0.3022 ca-cg-n1 58.930 179.420 SOURCE4 102 0.6923 c -cg-c1 56.190 179.140 SOURCE3 2 0.0000 cc-cg-n1 59.440 178.460 SOURCE4 24 0.7137 ce-cg-ch 57.380 177.980 SOURCE4 9 0.4223 ce-cg-n1 59.410 177.890 SOURCE4 45 1.1337 n1-cg-ne 65.040 174.070 SOURCE4 14 1.2208 h4-c -o 54.280 120.930 SOURCE4 129 0.5769 h5-c -n 52.390 112.190 SOURCE4 33 0.4220 h5-c -o 53.890 123.260 SOURCE4 38 0.4806 ha-c -ha 37.860 115.610 SOURCE3 4 0.0458 ha-c -i 36.710 110.580 SOURCE3 1 0.0000 ha-c -n 52.400 112.370 SOURCE3 4 0.6424 ha-c -o 54.270 121.940 SOURCE3 51 2.3235 ha-c -oh 53.970 111.820 SOURCE3 4 1.9375 ha-c -os 53.240 110.340 SOURCE3 8 1.9344 ha-c -s 56.030 119.560 SOURCE3 3 0.7586 c1-ch-ca 56.450 180.000 SOURCE3 2 same_as_c1-cg-ca c1-ch-cf 56.900 178.320 SOURCE3 1 same_as_c1-cg-ce c1-ch-ch 58.120 180.000 SOURCE3 2 same_as_c1-cg-cg c1-ch-nf 62.730 170.020 SOURCE3 4 same_as_c1-cg-ne c1-ch-pf 56.730 173.290 SOURCE3 11 same_as_c1-cg-pe ca-ch-cg 56.900 179.740 SOURCE4 8 0.2890 ca-ch-n1 58.830 180.000 SOURCE3 1 same_as_ca-cg-n1 c -ch-c1 56.190 179.140 SOURCE3 2 same_as_c-cg-c1 cd-ch-n1 59.410 178.620 SOURCE4 26 0.2919 cf-ch-cg 57.400 177.900 SOURCE4 8 0.4883 cf-ch-n1 59.370 178.120 SOURCE4 22 1.5200 cg-ch-ch 58.680 179.670 SOURCE4 7 0.1439 n1-ch-nf 64.660 176.170 SOURCE2 3 same_as_n1-cg-ne i -c -i 59.790 116.450 SOURCE3 1 0.0000 i -c -o 55.510 122.020 SOURCE3 4 1.2961 f -cl-f 50.000 87.500 SOURCE2 1 estimated_force_constant n2-c -n2 71.830 110.310 SOURCE3 1 n2-c -o 73.020 122.500 SOURCE3 1 n4-c -n4 64.710 114.640 SOURCE3 1 0.0000 n4-c -o 69.580 118.830 SOURCE3 4 3.8516 nc-c -o 74.050 123.980 SOURCE4 66 0.9502 nd-c -o 73.720 121.760 SOURCE4 55 1.1138 ne-c -ne 73.220 110.310 SOURCE3 1 0.0000 ne-c -o 72.940 126.030 SOURCE4 39 0.9885 nf-c -nf 73.070 110.310 SOURCE3 1 same_as_ne-c-ne nf-c -o 73.320 124.390 SOURCE3 3 same_as_ne-c-o n -c -n 74.800 113.380 SOURCE4 635 1.4358 n -c -nc 72.690 117.050 SOURCE4 54 0.7020 n -c -nd 71.900 117.060 SOURCE4 23 0.9856 n -c -ne 74.440 110.370 SOURCE4 10 1.7492 n -c -o 75.830 122.030 SOURCE3 221 2.3565 n -c -oh 76.220 113.630 SOURCE4 5 1.1209 no-c -no 66.540 109.280 SOURCE3 1 no-c -o 67.950 125.360 SOURCE3 1 n -c -os 76.680 109.280 SOURCE4 318 0.8749 n -c -s 83.180 123.880 SOURCE3 5 1.2935 n -c -sh 83.030 112.610 SOURCE4 8 1.2601 n -c -ss 84.610 110.420 SOURCE4 59 1.5507 oh-c -oh 78.910 110.560 SOURCE3 2 0.5498 oh-c -s 84.340 123.440 SOURCE3 1 0.0000 o -c -o 78.170 130.380 SOURCE4 429 1.0315 o -c -oh 77.380 122.880 SOURCE3 33 2.1896 o -c -os 75.930 123.330 SOURCE4 1708 1.0632 o -c -p2 59.770 123.100 SOURCE3 1 o -c -p3 60.900 120.790 SOURCE3 1 o -c -p5 60.850 121.200 SOURCE4 8 1.2117 o -c -pe 59.440 123.020 SOURCE3 3 0.1404 o -c -pf 59.440 123.020 SOURCE3 3 same_as_o-c-pe o -c -px 60.640 119.100 SOURCE3 1 0.0000 o -c -py 61.200 121.710 SOURCE4 5 0.3133 o -c -s4 77.510 121.150 SOURCE3 1 o -c -s6 78.060 119.450 SOURCE3 1 o -c -s 86.330 120.440 SOURCE3 2 0.0000 o -c -sh 81.240 121.410 SOURCE3 4 1.4052 os-c -os 76.450 111.380 SOURCE4 12 0.8309 o -c -ss 81.780 122.290 SOURCE3 7 1.9240 os-c -s 83.310 125.030 SOURCE4 18 0.9978 os-c -ss 83.910 113.630 SOURCE4 5 0.7367 o -c -sx 76.880 121.150 SOURCE3 5 3.6452 o -c -sy 78.310 119.320 SOURCE3 5 2.4495 p2-c -p2 58.960 113.750 SOURCE3 1 p3-c -p3 58.400 118.040 SOURCE3 1 0.0000 p3-c -py 67.140 90.080 SOURCE3 1 0.0000 p5-c -p5 57.080 123.760 SOURCE3 1 ca-cp-ca 67.250 118.330 SOURCE4 521 0.6228 ca-cp-cp 64.140 121.140 SOURCE4 979 1.4462 ca-cp-na 68.850 119.430 SOURCE4 21 0.6591 ca-cp-nb 69.270 121.650 SOURCE4 63 0.6564 cp-cp-cp 72.200 90.000 SOURCE3 4 0.0000 cp-cp-cq 62.640 124.480 SOURCE4 5 1.9038 cp-cp-nb 68.050 116.600 SOURCE4 88 1.1887 pe-c -pe 58.620 113.770 SOURCE3 1 0.0000 pf-c -pf 58.620 113.770 SOURCE3 1 same_as_pe-c-pe nb-cp-nb 71.310 125.720 SOURCE4 5 0.6674 py-c -py 57.520 123.800 SOURCE3 1 0.0000 ca-cq-ca 67.000 118.240 SOURCE4 5 0.2181 ca-cq-cq 64.220 120.410 SOURCE4 12 1.4029 ca-cq-nb 69.270 121.650 SOURCE4 63 same as ca-cp-nb cp-cq-cq 62.640 124.470 SOURCE4 5 1.0864 cq-cq-cq 72.200 90.000 SOURCE3 4 0.0000 cq-cq-nb 68.050 116.600 SOURCE4 88 same as cp-cp-nb s4-c -s4 98.110 108.810 SOURCE3 1 s6-c -s6 95.130 115.750 SOURCE3 1 sh-c -sh 100.060 115.330 SOURCE3 1 0.0000 s -c -s 104.130 120.400 SOURCE3 2 1.2766 s -c -sh 99.770 122.760 SOURCE4 11 1.5734 s -c -ss 99.130 125.900 SOURCE3 1 0.0000 ss-c -ss 102.180 113.000 SOURCE3 1 0.0000 sx-c -sx 97.340 108.800 SOURCE3 1 0.0000 sy-c -sy 95.370 115.780 SOURCE3 1 0.0000 c2-cu-cx 58.560 148.210 SOURCE4 6 1.8305 c -cu-cu 94.970 62.600 SOURCE2 1 0.0000 cu-cu-cx 100.970 50.800 SOURCE2 1 0.0000 cu-cu-ha 46.110 147.730 SOURCE2 3 2.0950 cv-cv-cy 73.280 94.170 SOURCE3 2 0.0000 cv-cv-ha 47.300 133.700 SOURCE3 2 0.0000 cx-cv-cx 84.660 63.900 SOURCE2 1 0.0000 cy-cv-ha 42.890 132.140 SOURCE3 2 0.0000 c1-cx-cx 63.100 120.660 SOURCE4 9 0.9067 c2-cx-cx 62.330 120.540 SOURCE4 51 2.2377 c2-cx-h1 46.630 115.780 SOURCE4 8 0.2332 c2-cx-hc 46.770 115.100 SOURCE4 12 0.7463 c2-cx-os 67.140 116.170 SOURCE4 14 1.2782 c3-cx-c3 63.000 114.480 SOURCE4 46 1.9627 c3-cx-cx 61.820 120.060 SOURCE4 448 2.1467 c3-cx-h1 45.870 115.420 SOURCE4 89 1.1096 c3-cx-hc 46.120 114.160 SOURCE4 85 1.1118 c3-cx-n3 64.310 118.500 SOURCE4 17 2.4897 c3-cx-os 66.570 115.500 SOURCE4 161 1.3016 ca-cx-cx 61.860 122.180 SOURCE4 65 1.6898 ca-cx-h1 46.810 114.570 SOURCE4 7 0.6498 ca-cx-hc 47.050 113.410 SOURCE4 18 0.7843 ca-cx-oh 69.250 112.930 SOURCE3 1 0.0000 ca-cx-os 66.420 118.500 SOURCE4 6 0.7514 c -cx-c3 62.910 116.930 SOURCE4 18 1.8253 cc-cx-cx 63.040 118.970 SOURCE4 30 0.7725 cc-cx-hc 47.440 113.840 SOURCE4 15 0.6682 c -cx-cx 62.960 117.960 SOURCE4 147 1.8483 cd-cx-cx 62.450 120.460 SOURCE4 9 0.8796 c -cx-h1 46.270 117.250 SOURCE4 24 0.7935 c -cx-hc 46.420 116.530 SOURCE4 36 1.2830 cl-cx-cl 62.910 114.200 SOURCE2 1 0.0000 cl-cx-cx 60.790 120.100 SOURCE4 15 0.5917 cl-cx-h1 43.410 111.430 SOURCE3 1 0.0000 cl-cx-hc 42.580 115.800 SOURCE2 1 0.0000 c -cx-os 67.250 115.590 SOURCE4 36 0.8227 cu-cx-cu 91.530 54.600 SOURCE2 1 0.0000 cu-cx-cx 88.720 58.500 SOURCE4 7 0.1333 cu-cx-hc 45.490 118.090 SOURCE4 7 1.0126 cx-cx-cx 87.900 60.000 SOURCE4 681 0.6259 cx-cx-cy 67.540 100.530 SOURCE3 4 0.0000 cx-cx-f 64.530 117.930 SOURCE4 7 1.1613 cx-cx-h1 45.450 119.660 SOURCE3 12 0.4529 cx-cx-hc 45.790 117.920 SOURCE3 92 1.1927 cx-cx-hx 45.470 119.620 SOURCE4 9 0.1118 cx-cx-n3 91.170 59.590 SOURCE4 154 0.3104 cx-cx-na 62.940 125.850 SOURCE4 16 2.0385 cx-cx-nh 92.030 59.150 SOURCE4 116 0.6758 cx-cx-os 93.610 59.070 SOURCE4 306 0.5253 cy-cx-hc 43.980 125.430 SOURCE3 2 0.0000 f -cx-f 70.610 106.900 SOURCE2 2 1.4000 f -cx-h1 50.350 111.680 SOURCE3 1 0.0000 f -cx-hc 50.220 112.300 SOURCE2 1 0.0000 h1-cx-h1 38.380 115.450 SOURCE4 230 0.3302 h1-cx-n3 47.970 116.430 SOURCE4 173 1.4531 h1-cx-n 49.060 115.420 SOURCE4 12 1.0443 h1-cx-na 49.960 108.670 SOURCE4 8 1.6134 h1-cx-nh 48.500 116.320 SOURCE4 151 1.0310 h1-cx-os 50.010 115.170 SOURCE3 8 0.0226 h2-cx-h2 37.870 119.430 SOURCE3 1 0.0000 h2-cx-n2 47.550 117.180 SOURCE3 4 0.0000 hc-cx-hc 38.580 114.470 SOURCE3 19 0.3295 hc-cx-os 50.250 114.100 SOURCE2 1 0.0000 hx-cx-n4 47.620 114.470 SOURCE4 8 0.1059 n2-cx-n2 102.060 50.160 SOURCE3 1 0.0000 n -cx-oh 70.160 119.750 SOURCE3 2 0.0000 n -cx-os 92.710 65.980 SOURCE3 1 0.0000 oh-cx-oh 76.670 107.850 SOURCE3 1 0.0000 oh-cx-os 71.640 118.120 SOURCE3 4 1.3581 os-cx-os 70.900 115.840 SOURCE4 7 2.0760 c2-cy-cy 66.570 100.400 SOURCE2 1 0.0000 c3-cy-c3 63.190 111.580 SOURCE4 15 1.0060 c3-cy-cy 60.760 118.700 SOURCE4 293 1.8510 c3-cy-h1 46.160 111.770 SOURCE4 119 0.4412 c3-cy-hc 46.210 111.550 SOURCE3 5 0.6276 c3-cy-n3 65.280 112.920 SOURCE3 2 0.0000 c3-cy-n 68.320 104.050 SOURCE4 122 0.5745 c3-cy-os 66.990 111.960 SOURCE4 11 1.0668 c -cy-c3 61.780 116.720 SOURCE4 129 0.5236 cc-cy-cy 60.440 121.790 SOURCE4 6 0.2155 c -cy-cy 71.810 84.990 SOURCE4 263 0.6952 cd-cy-cy 60.650 120.880 SOURCE4 13 0.5333 ce-cy-h2 45.500 117.250 SOURCE4 17 0.5351 ce-cy-n 74.690 88.020 SOURCE4 14 0.1416 ce-cy-ss 74.010 121.330 SOURCE4 13 0.1599 c -cy-h1 45.890 113.100 SOURCE4 71 0.7655 c -cy-hc 45.750 113.850 SOURCE3 8 0.2067 cl-cy-cy 61.910 112.000 SOURCE3 2 0.0000 cl-cy-h1 44.060 106.590 SOURCE3 1 0.0000 cl-cy-hc 42.600 114.000 SOURCE2 1 0.0000 c -cy-n 64.320 117.390 SOURCE4 70 1.0742 c -cy-os 66.270 114.420 SOURCE4 6 1.2052 cv-cy-cy 71.460 86.670 SOURCE4 6 1.1600 cv-cy-hc 46.060 114.470 SOURCE4 7 0.4307 cx-cy-cy 66.080 101.230 SOURCE3 4 0.0000 cx-cy-hc 45.250 118.300 SOURCE2 3 5.7799 cy-cy-cy 70.160 87.610 SOURCE3 32 1.5407 cy-cy-f 64.550 112.870 SOURCE4 13 1.6772 cy-cy-h1 44.870 114.840 SOURCE3 20 2.5651 cy-cy-h2 44.510 116.770 SOURCE4 83 0.8683 cy-cy-hc 44.820 115.140 SOURCE3 114 0.8364 cy-cy-n3 73.470 87.580 SOURCE3 4 0.6135 cy-cy-n 65.220 112.130 SOURCE3 31 2.0700 cy-cy-na 63.370 119.700 SOURCE4 9 0.3333 cy-cy-oh 66.000 114.190 SOURCE3 4 0.0000 cy-cy-os 66.410 111.770 SOURCE4 18 2.1334 cy-cy-s6 74.590 117.460 SOURCE4 7 1.2423 cy-cy-ss 74.450 118.180 SOURCE4 55 0.9860 h1-cy-h1 39.010 109.720 SOURCE3 6 0.8087 h1-cy-n3 48.210 113.360 SOURCE3 6 1.4509 h1-cy-n 49.100 111.180 SOURCE4 141 0.5848 h1-cy-oh 50.890 111.490 SOURCE3 2 0.0000 h1-cy-os 50.530 110.940 SOURCE3 8 0.6522 h1-cy-s6 51.950 112.570 SOURCE4 5 1.2943 h2-cy-n 48.420 114.440 SOURCE4 88 0.7114 h2-cy-os 50.970 109.190 SOURCE4 6 0.4162 h2-cy-s6 53.300 106.850 SOURCE4 6 0.3975 h2-cy-ss 52.700 109.730 SOURCE4 92 0.7424 hc-cy-hc 39.240 109.040 SOURCE3 28 0.5962 n -cy-os 71.620 107.500 SOURCE4 9 2.3773 n -cy-s6 82.570 103.450 SOURCE4 6 0.7197 n -cy-ss 82.030 105.120 SOURCE4 69 0.3987 nh-cz-nh 72.970 120.170 SOURCE4 26 0.3964 br-n1-c1 51.100 180.000 HF/6-31G* 1 c1-n1-c1 64.910 179.920 HF/6-31G* 1 c1-n1-c2 60.250 177.730 HF/6-31G* 1 c1-n1-c3 54.830 180.000 HF/6-31G* 1 c1-n1-ca 56.970 179.990 HF/6-31G* 1 c1-n1-cl 53.870 179.950 HF/6-31G* 1 c1-n1-f 55.860 179.960 HF/6-31G* 1 c1-n1-hn 45.620 179.980 HF/6-31G* 1 c1-n1-i 46.230 179.950 HF/6-31G* 1 c1-n1-n1 66.890 180.000 HF/6-31G* 1 c1-n1-n2 65.700 171.560 HF/6-31G* 1 c1-n1-n3 60.690 175.590 HF/6-31G* 1 c1-n1-n4 59.680 179.690 HF/6-31G* 1 c1-n1-na 59.950 180.000 HF/6-31G* 1 c1-n1-nh 60.880 176.350 HF/6-31G* 1 c1-n1-o 62.620 179.950 HF/6-31G* 1 c1-n1-oh 62.880 174.310 HF/6-31G* 1 c1-n1-os 62.150 176.610 HF/6-31G* 1 c1-n1-p2 53.810 172.830 HF/6-31G* 1 c1-n1-p3 54.260 173.510 HF/6-31G* 1 c1-n1-p4 53.620 173.640 HF/6-31G* 1 c1-n1-p5 56.480 177.280 HF/6-31G* 1 c1-n1-s2 76.360 178.110 HF/6-31G* 1 c1-n1-s4 69.870 169.600 HF/6-31G* 1 c1-n1-s 67.470 179.990 HF/6-31G* 1 c1-n1-s6 78.230 175.920 HF/6-31G* 1 c1-n1-sh 70.520 174.250 HF/6-31G* 1 c1-n1-ss 70.160 176.060 HF/6-31G* 1 c2-n1-n1 61.580 180.000 HF/6-31G* 1 c2-n1-o 73.090 116.940 SOURCE3 2 0.0060 c2-n1-s 81.900 118.000 SOURCE3 2 0.0121 c3-n1-n1 56.300 180.000 HF/6-31G* 1 ca-n1-n1 58.540 180.000 HF/6-31G* 1 ce-n1-o 71.350 122.400 SOURCE3 1 same_as_cf-n1-o ce-n1-s 82.090 117.340 SOURCE3 1 same_as_cf-n1-s cf-n1-o 71.060 122.400 SOURCE3 1 0.0000 cf-n1-s 81.960 117.340 SOURCE3 1 0.0000 cl-n1-n1 55.230 179.940 HF/6-31G* 1 f -n1-n1 57.390 179.930 HF/6-31G* 1 hn-n1-n1 47.140 179.910 HF/6-31G* 1 i -n1-n1 47.260 179.940 HF/6-31G* 1 n1-n1-n1 68.970 179.970 HF/6-31G* 1 n1-n1-n2 67.650 171.570 HF/6-31G* 1 n1-n1-n3 62.490 175.090 HF/6-31G* 1 n1-n1-n4 61.310 179.910 HF/6-31G* 1 n1-n1-na 61.630 179.970 HF/6-31G* 1 n1-n1-nh 62.660 176.000 HF/6-31G* 1 n1-n1-o 64.430 179.940 HF/6-31G* 1 n1-n1-oh 64.780 173.770 HF/6-31G* 1 n1-n1-os 64.010 176.120 HF/6-31G* 1 n1-n1-p2 54.850 174.710 HF/6-31G* 1 n1-n1-p3 55.500 174.270 HF/6-31G* 1 n1-n1-s 69.160 180.000 SOURCE3 1 0.0000 n1-n1-sh 72.150 175.070 HF/6-31G* 1 n1-n1-ss 72.040 175.610 HF/6-31G* 1 o -n1-p2 66.900 116.050 SOURCE3 1 0.0000 p2-n1-s 80.340 119.930 SOURCE3 1 0.0000 br-n2-br 63.890 106.600 SOURCE3 1 br-n2-c2 59.130 112.400 SOURCE3 1 0.0000 br-n2-n2 61.080 110.420 SOURCE3 1 0.0000 br-n2-o 60.100 114.470 SOURCE3 1 0.0000 br-n2-p2 63.250 111.030 SOURCE3 1 0.0000 br-n2-s 78.980 115.780 SOURCE3 1 0.0000 c1-n2-c1 74.410 121.100 SOURCE3 1 c1-n2-c3 58.670 151.880 SOURCE3 4 15.8282 c1-n2-cl 59.530 118.800 SOURCE2 1 0.0000 c1-n2-hn 51.470 126.500 SOURCE2 3 7.6267 c1-n2-n2 76.750 113.400 SOURCE3 1 c1-n2-o 79.200 113.590 SOURCE3 1 c1-n2-p2 66.970 119.570 SOURCE3 1 c1-n2-s 88.340 117.670 SOURCE3 1 c2-n2-c2 70.760 118.180 SOURCE3 1 c2-n2-c3 66.130 115.300 SOURCE3 8 4.2940 c2-n2-ca 69.830 119.940 SOURCE3 1 c2-n2-cl 60.950 112.640 SOURCE3 1 0.0000 c2-n2-f 68.300 108.140 SOURCE3 1 0.0000 c2-n2-hn 52.630 110.330 SOURCE3 9 0.6498 c2-n2-i 51.860 114.740 SOURCE3 2 0.0139 c2-n2-n1 75.450 115.090 HF/6-31G* 1 c2-n2-n2 77.940 103.590 SOURCE3 2 0.0000 c2-n2-n3 71.340 118.140 SOURCE3 1 c2-n2-n4 62.390 112.220 SOURCE3 3 0.0406 c2-n2-n 70.160 117.980 SOURCE4 11 0.9019 c2-n2-na 70.350 117.580 SOURCE3 8 1.6671 c2-n2-nh 70.710 117.610 SOURCE3 6 3.2642 c2-n2-no 64.220 111.540 SOURCE3 1 0.0000 c2-n2-o 75.470 116.940 SOURCE3 1 c2-n2-oh 72.080 110.890 SOURCE4 22 1.2709 c2-n2-os 71.830 110.510 SOURCE4 13 0.7888 c2-n2-p2 67.180 116.000 SOURCE3 1 c2-n2-p3 61.270 119.300 SOURCE3 3 2.8489 c2-n2-p4 62.640 118.770 SOURCE3 1 c2-n2-s4 86.210 112.290 SOURCE3 1 c2-n2-s6 87.140 116.240 SOURCE3 1 c2-n2-s 86.900 118.000 SOURCE3 1 c2-n2-sh 79.840 115.480 SOURCE3 1 0.0000 c2-n2-ss 82.230 118.040 SOURCE3 4 2.2804 c3-n2-c3 63.760 110.700 SOURCE3 1 c3-n2-ca 65.970 114.950 SOURCE4 5 0.9744 c3-n2-ce 65.370 118.520 SOURCE4 113 1.6475 c3-n2-cf 65.320 118.690 SOURCE4 10 1.2155 c3-n2-hn 45.180 118.400 SOURCE3 1 c3-n2-n1 68.640 116.200 SOURCE4 12 0.5407 c3-n2-n2 69.290 111.180 SOURCE3 7 0.4349 c3-n2-nh 68.080 109.990 SOURCE3 1 0.0000 c3-n2-o 70.290 112.400 SOURCE2 1 0.0000 c3-n2-p2 64.870 114.210 SOURCE3 2 2.2772 c3-n2-s6 83.890 113.840 SOURCE3 1 0.0000 c3-n2-s 83.150 116.720 SOURCE3 1 0.0000 ca-n2-ca 71.790 112.200 SOURCE3 1 ca-n2-hn 50.010 120.000 SOURCE3 1 ca-n2-n2 74.000 113.530 SOURCE3 1 ca-n2-o 75.260 116.000 SOURCE2 1 0.0000 ca-n2-p2 66.400 118.110 SOURCE3 1 ca-n2-s 85.850 120.110 SOURCE3 1 c -n2-c2 66.220 120.970 SOURCE3 1 c -n2-c 62.710 123.800 SOURCE3 1 c -n2-ca 66.050 120.500 SOURCE3 1 cc-n2-cl 60.100 115.790 SOURCE3 1 same_as_cd-n2-cl cc-n2-hn 52.300 111.140 SOURCE4 12 0.8109 cc-n2-na 72.990 108.920 SOURCE4 9 1.6245 cc-n2-nh 70.350 118.470 SOURCE4 6 1.7995 cd-n2-cl 60.110 115.790 SOURCE3 1 0.0000 cd-n2-hn 52.630 110.090 SOURCE4 8 0.6980 ce-n2-hn 52.730 111.120 SOURCE4 68 0.2440 ce-n2-n 70.330 118.090 SOURCE4 92 1.1048 ce-n2-nh 70.640 118.550 SOURCE4 52 1.1425 ce-n2-o 77.370 112.160 SOURCE3 1 ce-n2-oh 71.450 113.480 SOURCE4 36 1.7049 ce-n2-os 71.290 112.780 SOURCE4 33 0.8683 ce-n2-s 87.710 116.280 SOURCE3 1 cf-n2-hn 53.860 106.500 SOURCE3 1 same_as_ce-n2-hn cf-n2-n 70.490 117.550 SOURCE4 9 0.7822 cf-n2-nh 70.490 119.080 SOURCE3 2 same_as_ce-n2-nh cf-n2-o 77.370 112.160 SOURCE3 1 same_as_ce-n2-o cf-n2-oh 72.610 109.870 SOURCE3 1 same_as_ce-n2-oh cf-n2-os 70.950 113.870 SOURCE4 7 0.6449 cf-n2-s 87.710 116.280 SOURCE3 1 same_as_ce-n2-s cl-n2-n1 63.750 108.700 SOURCE2 1 0.0000 cl-n2-n2 63.120 110.470 SOURCE3 1 0.0000 cl-n2-o 62.610 114.030 SOURCE3 1 cl-n2-p2 62.850 112.980 SOURCE3 1 0.0000 cl-n2-s 79.610 115.770 SOURCE3 1 0.0000 cx-n2-n2 90.460 64.920 SOURCE3 2 0.0000 f -n2-n2 68.290 114.600 SOURCE2 1 0.0000 f -n2-o 71.170 110.100 SOURCE2 1 0.0000 f -n2-p2 66.600 107.100 SOURCE3 1 0.0000 f -n2-s 84.970 110.730 SOURCE3 1 0.0000 hn-n2-hn 38.610 120.000 SOURCE3 1 hn-n2-n1 55.330 114.100 SOURCE2 1 0.0000 hn-n2-n2 55.840 105.010 SOURCE3 19 1.5183 hn-n2-ne 54.690 108.560 SOURCE3 29 5.5708 hn-n2-nf 54.690 108.560 SOURCE3 29 same_as_hn-n2-ne hn-n2-o 57.610 107.370 SOURCE3 1 0.0000 hn-n2-p2 46.310 112.090 SOURCE3 18 4.0663 hn-n2-p4 43.060 111.330 SOURCE3 1 0.0000 hn-n2-p5 44.500 122.340 SOURCE3 1 0.0000 hn-n2-pe 48.420 111.410 SOURCE3 20 4.9895 hn-n2-pf 48.420 111.410 SOURCE3 20 same_as_hn-n2-pe hn-n2-s2 61.190 115.800 SOURCE2 1 0.0000 hn-n2-s4 58.650 111.210 SOURCE3 1 0.0000 hn-n2-s 62.150 108.170 SOURCE3 1 0.0000 hn-n2-s6 60.520 112.590 SOURCE3 2 0.0000 i -n2-n2 53.710 111.790 SOURCE3 1 0.0000 i -n2-o 52.330 116.820 SOURCE3 1 0.0000 i -n2-p2 57.140 113.260 SOURCE3 1 0.0000 i -n2-s 71.310 116.850 SOURCE3 1 0.0000 n1-n2-n1 80.820 112.000 HF/6-31G* 1 n2-n2-n1 62.280 180.000 dac_for_azides 0 n2-n2-n2 78.200 109.490 SOURCE3 2 0.0000 n2-n2-n3 76.590 108.880 SOURCE3 1 n2-n2-n4 65.780 106.450 SOURCE3 1 0.0000 n2-n2-na 74.180 112.230 SOURCE3 1 n2-n2-nh 74.760 111.700 SOURCE3 5 0.3475 n2-n2-no 67.680 105.970 SOURCE3 1 0.0000 n2-n2-o 80.170 110.430 SOURCE3 1 n2-n2-oh 74.020 111.510 SOURCE3 1 0.0000 n2-n2-os 74.690 108.380 SOURCE3 1 0.0000 n2-n2-p2 71.160 109.150 SOURCE3 1 n2-n2-p3 64.580 113.050 SOURCE3 1 0.0000 n2-n2-p4 64.290 118.770 SOURCE3 1 n2-n2-p5 70.950 110.460 SOURCE3 1 n2-n2-s4 90.620 107.300 SOURCE3 1 n2-n2-s6 91.570 111.250 SOURCE3 1 n2-n2-s 90.160 115.910 SOURCE3 1 n2-n2-sh 83.540 111.100 SOURCE3 1 0.0000 n2-n2-ss 86.650 112.140 SOURCE3 1 0.0000 n3-n2-n3 72.950 115.070 SOURCE3 1 n3-n2-o 76.860 114.000 SOURCE2 1 0.0000 n3-n2-p2 68.490 115.340 SOURCE3 1 n3-n2-s 88.540 117.130 SOURCE3 1 n4-n2-n4 59.970 106.700 SOURCE3 1 n4-n2-o 64.860 112.200 SOURCE3 1 0.0000 n4-n2-p2 62.840 113.070 SOURCE3 1 0.0000 n4-n2-s 79.030 118.500 SOURCE3 1 0.0000 na-n2-na 73.470 107.000 SOURCE3 1 na-n2-o 75.740 113.090 SOURCE3 1 0.0000 na-n2-p2 66.830 119.160 SOURCE3 1 0.0000 na-n2-s 87.260 118.260 SOURCE3 1 0.0000 ne-n2-nh 74.080 113.250 SOURCE4 11 0.7711 ne-n2-o 79.970 110.310 SOURCE3 1 ne-n2-s 89.910 116.220 SOURCE3 1 nf-n2-nh 74.690 111.380 SOURCE3 1 same_as_ne-n2-nh nf-n2-o 79.970 110.310 SOURCE3 1 same_as_ne-n2-o nf-n2-s 89.910 116.220 SOURCE3 1 same_as_ne-n2-s nh-n2-nh 69.670 121.200 SOURCE3 1 nh-n2-o 76.020 113.600 SOURCE4 13 1.0945 nh-n2-p2 67.100 118.830 SOURCE3 2 0.1024 nh-n2-s 88.040 116.900 SOURCE3 2 0.2276 n -n2-n2 75.480 108.180 SOURCE4 8 0.3496 n -n2-o 74.990 115.100 SOURCE4 31 0.2796 no-n2-no 62.810 103.700 SOURCE3 1 no-n2-o 70.400 100.760 SOURCE3 1 0.0000 no-n2-p2 64.250 111.950 SOURCE3 1 0.0000 n -n2-p2 67.320 117.300 SOURCE3 1 0.0000 n -n2-s 88.140 115.740 SOURCE3 1 0.0000 oh-n2-oh 74.840 101.700 SOURCE3 1 oh-n2-p2 67.990 115.110 SOURCE3 1 0.0000 oh-n2-s 87.990 116.080 SOURCE3 1 0.0000 o -n2-o 81.020 115.370 SOURCE3 1 o -n2-oh 75.560 112.150 SOURCE2 2 1.4500 o -n2-os 75.730 110.350 SOURCE3 2 0.0042 o -n2-p2 70.040 116.080 SOURCE3 1 o -n2-p3 65.080 113.430 SOURCE3 1 0.0000 o -n2-p4 67.340 110.610 SOURCE3 1 o -n2-p5 72.480 109.110 SOURCE3 1 o -n2-pe 67.310 134.560 SOURCE3 1 o -n2-pf 67.310 134.560 SOURCE3 1 same_as_o-n2-pe o -n2-s4 91.280 108.910 SOURCE3 1 o -n2-s6 93.100 111.340 SOURCE3 1 o -n2-s 91.240 117.180 SOURCE3 1 o -n2-sh 82.970 114.980 SOURCE3 1 0.0000 os-n2-os 71.250 110.290 SOURCE3 1 os-n2-p2 69.290 110.200 SOURCE3 1 0.0000 o -n2-ss 86.560 115.340 SOURCE3 1 0.0000 os-n2-s 89.190 112.230 SOURCE3 1 0.0000 p2-n2-p2 66.870 116.800 SOURCE3 1 p2-n2-p3 61.450 124.480 SOURCE3 1 0.0000 p2-n2-p4 61.350 128.370 SOURCE3 1 p2-n2-p5 65.160 123.470 SOURCE3 1 p2-n2-s4 86.260 112.100 SOURCE3 1 p2-n2-s6 86.440 115.700 SOURCE3 1 p2-n2-s 85.910 117.840 SOURCE3 1 p2-n2-sh 80.450 118.450 SOURCE3 1 0.0000 p2-n2-ss 82.010 120.430 SOURCE3 1 0.0000 p3-n2-p3 59.930 120.400 SOURCE3 1 p3-n2-s 80.080 120.860 SOURCE3 1 0.0000 p4-n2-s 77.830 131.840 SOURCE3 1 p5-n2-p5 66.060 120.600 SOURCE3 1 p5-n2-s 85.340 119.890 SOURCE3 1 pe-n2-s 88.590 115.730 SOURCE3 1 pf-n2-s 88.590 115.730 SOURCE3 1 same_as_pe-n2-s s4-n2-s4 105.720 119.180 SOURCE3 1 s4-n2-s6 107.600 119.180 SOURCE3 1 s6-n2-s6 109.720 119.180 SOURCE3 1 sh-n2-sh 96.030 123.930 SOURCE3 1 sh-n2-ss 98.240 123.930 SOURCE3 1 s -n2-s 109.670 120.880 SOURCE3 1 s -n2-s4 110.840 113.000 SOURCE3 1 s -n2-s6 109.880 119.610 SOURCE3 1 s -n2-sh 101.850 122.050 SOURCE3 1 0.0000 s -n2-ss 106.640 118.190 SOURCE3 1 0.0000 ss-n2-ss 100.790 123.930 SOURCE3 1 br-n3-br 66.540 107.150 SOURCE3 1 0.0000 br-n3-c3 62.700 106.930 SOURCE3 2 0.0000 c1-n3-c1 64.090 123.340 SOURCE3 1 c1-n3-f 68.220 104.700 SOURCE2 1 0.0000 c1-n3-hn 47.740 118.310 SOURCE3 1 c1-n3-o 70.010 116.630 SOURCE3 1 c2-n3-c2 66.220 124.680 SOURCE3 1 c2-n3-hn 49.110 119.380 SOURCE3 1 c3-n3-c3 64.010 110.900 SOURCE3 40 2.3048 c3-n3-cl 62.170 107.230 SOURCE3 3 0.3673 c3-n3-cx 62.450 116.320 SOURCE4 24 0.5119 c3-n3-cy 61.690 118.260 SOURCE4 14 0.8788 c3-n3-f 66.810 103.130 SOURCE3 2 0.0000 c3-n3-hn 47.130 109.920 SOURCE3 120 2.2590 c3-n3-i 56.980 108.480 SOURCE3 2 0.0000 c3-n3-n2 66.230 118.750 SOURCE2 2 2.6500 c3-n3-n3 66.760 108.150 SOURCE3 15 1.3999 c3-n3-n4 67.180 109.650 SOURCE3 3 0.1146 c3-n3-n 66.670 111.750 SOURCE4 50 1.6777 c3-n3-nh 66.370 111.890 SOURCE4 21 1.3006 c3-n3-no 66.020 111.270 SOURCE3 1 0.0000 c3-n3-o 68.680 113.310 SOURCE3 5 8.9081 c3-n3-oh 69.070 106.140 SOURCE4 14 1.1040 c3-n3-os 68.480 104.950 SOURCE4 9 0.9687 c3-n3-p3 59.890 121.930 SOURCE3 3 5.6009 c3-n3-p5 62.050 119.810 SOURCE4 58 1.8367 c3-n3-s4 77.770 112.910 SOURCE3 3 0.8983 c3-n3-s6 80.590 116.570 SOURCE4 73 1.8772 c3-n3-s 77.780 110.020 SOURCE3 1 0.0000 c3-n3-sh 78.550 112.700 SOURCE3 1 0.0000 c3-n3-ss 77.950 116.010 SOURCE3 3 1.1944 c3-n3-sy 79.010 115.270 SOURCE4 108 1.7647 cl-n3-cl 61.850 108.280 SOURCE3 1 0.0000 cl-n3-hn 42.590 104.390 SOURCE3 2 0.0000 cl-n3-n3 63.750 107.650 SOURCE3 1 0.0000 cx-n3-cx 86.390 60.710 SOURCE4 57 0.2359 cx-n3-hn 47.150 109.570 SOURCE4 26 0.7439 cx-n3-p5 62.150 119.320 SOURCE4 71 1.1948 cx-n3-py 60.630 121.750 SOURCE4 10 1.0295 cy-n3-cy 70.040 90.870 SOURCE4 10 0.5777 cy-n3-hn 46.250 112.120 SOURCE4 9 1.9058 f -n3-f 67.710 102.220 SOURCE2 4 0.7562 f -n3-hn 50.780 99.800 SOURCE2 1 0.0000 hn-n3-hn 41.300 107.130 SOURCE3 44 1.9687 hn-n3-i 35.430 109.980 SOURCE3 2 0.0000 hn-n3-n1 52.050 110.170 HF/6-31G* 1 hn-n3-n2 51.400 115.940 SOURCE3 1 hn-n3-n3 50.160 103.980 SOURCE3 18 1.8593 hn-n3-n4 50.870 106.400 SOURCE3 5 0.5863 hn-n3-n 51.020 106.570 SOURCE3 6 1.0767 hn-n3-na 50.320 107.890 SOURCE3 1 hn-n3-nh 50.440 107.390 SOURCE3 11 1.6294 hn-n3-no 50.250 104.780 SOURCE3 3 1.1126 hn-n3-o 53.140 113.320 SOURCE3 3 4.3945 hn-n3-oh 53.080 101.110 SOURCE3 4 0.9921 hn-n3-os 51.670 100.920 SOURCE3 6 0.7295 hn-n3-p2 42.850 120.260 SOURCE3 1 hn-n3-p3 41.820 116.890 SOURCE3 9 3.8816 hn-n3-p4 43.440 113.050 SOURCE3 2 0.0000 hn-n3-p5 44.280 113.680 SOURCE3 6 2.1781 hn-n3-s4 53.750 108.930 SOURCE3 7 1.7819 hn-n3-s 52.560 109.470 SOURCE3 1 hn-n3-s6 58.300 109.330 SOURCE4 86 0.9610 hn-n3-sh 54.580 108.670 SOURCE3 3 2.5025 hn-n3-ss 54.880 109.850 SOURCE3 5 2.3215 hn-n3-sy 55.880 109.490 SOURCE4 278 0.7897 i -n3-i 60.040 111.270 SOURCE3 1 0.0000 n1-n3-n1 72.400 113.210 HF/6-31G* 1 n2-n3-n2 71.820 118.730 SOURCE3 1 n2-n3-o 74.130 114.910 SOURCE3 1 n3-n3-n3 69.570 105.710 SOURCE3 3 0.3561 n4-n3-n4 69.040 113.480 SOURCE3 1 0.0000 n4-n3-nh 70.910 107.140 SOURCE3 1 na-n3-na 69.210 112.000 SOURCE3 1 nh-n3-nh 70.750 107.150 SOURCE3 1 0.0000 n -n3-n 70.250 110.550 SOURCE3 1 0.0000 no-n3-no 67.040 115.260 SOURCE3 1 0.0000 oh-n3-oh 72.790 107.180 SOURCE3 1 0.0000 o -n3-o 71.890 126.140 SOURCE3 1 o -n3-p2 66.640 117.020 SOURCE3 1 o -n3-p4 65.880 116.650 SOURCE3 1 o -n3-s4 81.710 114.090 SOURCE3 1 o -n3-s6 87.090 113.800 SOURCE3 1 o -n3-s 78.520 119.810 SOURCE3 1 os-n3-os 70.790 106.520 SOURCE3 1 0.0000 p2-n3-p2 60.890 130.130 SOURCE3 1 p3-n3-p3 61.530 118.740 SOURCE3 3 3.3755 p4-n3-p4 63.370 116.350 SOURCE3 1 p5-n3-p5 63.830 119.420 SOURCE3 1 0.0000 s4-n3-s4 96.310 120.020 SOURCE3 1 0.0000 s4-n3-s6 99.300 120.950 SOURCE3 1 s6-n3-s6 101.380 126.130 SOURCE3 1 0.0000 sh-n3-sh 98.100 118.630 SOURCE3 1 0.0000 sh-n3-ss 98.150 119.670 SOURCE3 1 s -n3-s 90.470 131.360 SOURCE3 1 0.0000 ss-n3-ss 98.680 119.570 SOURCE3 1 0.0000 br-n4-br 65.140 114.820 SOURCE3 1 0.0000 br-n4-hn 41.380 108.440 SOURCE3 7 0.5630 c1-n4-c1 65.530 113.870 SOURCE3 1 0.0000 c1-n4-hn 48.620 110.190 SOURCE3 7 1.0847 c2-n4-c2 63.010 112.580 SOURCE3 1 0.0000 c2-n4-c3 63.100 110.960 SOURCE4 13 2.4632 c2-n4-hn 46.430 111.360 SOURCE3 13 1.2672 c3-n4-c3 62.840 110.640 SOURCE3 13 1.3060 c3-n4-ca 63.610 110.400 SOURCE4 46 1.4643 c3-n4-cc 62.840 111.090 SOURCE4 7 0.7065 c3-n4-cl 62.270 108.040 SOURCE3 3 0.0000 c3-n4-hn 46.190 110.110 SOURCE3 100 1.3136 c3-n4-n3 66.730 108.720 SOURCE3 2 0.0000 c3-n4-n4 63.720 114.070 SOURCE3 4 0.0000 c3-n4-n 66.200 109.260 SOURCE4 7 1.9859 c3-n4-nh 64.760 111.730 SOURCE3 1 0.0000 c3-n4-no 65.250 109.080 SOURCE3 1 0.0000 c3-n4-o 67.250 111.660 SOURCE3 1 0.0000 c3-n4-oh 65.900 113.730 SOURCE3 1 0.0000 c3-n4-os 67.380 107.420 SOURCE3 3 3.5920 c3-n4-p2 56.830 112.520 SOURCE3 1 0.0000 c3-n4-p3 58.790 110.730 SOURCE3 3 2.1084 c3-n4-p5 59.350 113.220 SOURCE3 3 0.4021 c3-n4-s4 72.410 108.230 SOURCE3 3 0.4195 c3-n4-s6 73.090 111.560 SOURCE3 3 1.8851 c3-n4-s 74.940 113.550 SOURCE3 1 0.0000 c3-n4-sh 74.840 115.810 SOURCE3 1 0.0000 c3-n4-ss 75.510 113.680 SOURCE3 3 1.1405 ca-n4-ca 63.210 114.480 SOURCE3 1 0.0000 ca-n4-hn 47.540 108.520 SOURCE3 5 1.1693 c -n4-c 61.500 108.610 SOURCE3 1 0.0000 c -n4-hn 44.680 110.860 SOURCE3 10 1.0073 cl-n4-cl 60.960 114.910 SOURCE3 1 0.0000 cl-n4-hn 42.500 108.870 SOURCE3 7 0.7719 f -n4-f 70.470 109.050 SOURCE3 1 0.0000 f -n4-hn 51.670 108.390 SOURCE3 4 0.0000 hn-n4-hn 40.520 108.110 SOURCE3 208 1.4126 hn-n4-i 36.440 108.720 SOURCE3 7 1.2717 hn-n4-n1 51.790 109.390 HF/6-31G* 1 hn-n4-n2 42.290 109.680 SOURCE3 19 0.6266 hn-n4-n3 49.850 110.400 SOURCE3 11 0.7307 hn-n4-n4 48.090 108.660 SOURCE3 18 1.2967 hn-n4-n 49.590 109.080 SOURCE3 13 1.6047 hn-n4-na 49.430 109.380 SOURCE3 25 1.0758 hn-n4-nh 48.360 109.920 SOURCE3 12 0.7304 hn-n4-no 49.190 104.380 SOURCE3 2 0.0000 hn-n4-o 52.090 109.260 SOURCE3 6 2.1203 hn-n4-oh 51.120 108.090 SOURCE3 6 1.6728 hn-n4-os 50.150 109.390 SOURCE3 10 1.4403 hn-n4-p2 37.700 110.500 SOURCE3 25 1.0664 hn-n4-p3 39.300 109.890 SOURCE3 10 2.3870 hn-n4-p4 37.650 111.330 SOURCE3 3 0.0000 hn-n4-p5 40.530 110.000 SOURCE3 10 1.0282 hn-n4-py 37.420 117.890 SOURCE3 8 0.0000 hn-n4-s4 46.920 110.100 SOURCE3 6 0.8471 hn-n4-s 51.970 106.890 SOURCE3 6 1.0775 hn-n4-s6 48.900 108.940 SOURCE3 10 0.5715 hn-n4-sh 52.260 108.560 SOURCE3 6 0.8535 hn-n4-ss 52.080 109.170 SOURCE3 10 0.8455 i -n4-i 58.990 118.490 SOURCE3 1 0.0000 n1-n4-n1 72.690 110.670 HF/6-31G* 1 n2-n4-n2 59.430 108.640 SOURCE3 1 0.0000 n3-n4-n3 69.790 111.070 SOURCE3 1 0.0000 n4-n4-n4 65.210 115.490 SOURCE3 1 0.0000 na-n4-na 66.270 119.600 SOURCE3 1 0.0000 nh-n4-nh 67.830 109.380 SOURCE3 1 0.0000 n -n4-n 66.680 118.620 SOURCE3 1 0.0000 oh-n4-oh 72.250 108.190 SOURCE3 1 0.0000 o -n4-o 70.280 120.970 SOURCE3 1 0.0000 os-n4-os 72.460 104.400 SOURCE3 1 0.0000 p2-n4-p2 55.970 113.910 SOURCE3 2 0.0000 p3-n4-p3 56.000 121.380 SOURCE3 1 0.0000 p5-n4-p5 61.270 107.020 SOURCE3 1 0.0000 py-n4-py 73.000 69.790 SOURCE3 2 0.0000 s4-n4-s4 87.700 115.430 SOURCE3 1 s6-n4-s6 92.770 109.510 SOURCE3 1 0.0000 sh-n4-sh 96.690 112.590 SOURCE3 1 0.0000 s -n4-s 90.880 124.550 SOURCE3 1 0.0000 ss-n4-ss 98.130 109.200 SOURCE3 1 0.0000 br-na-br 60.550 123.000 SOURCE3 1 br-na-c2 63.610 100.480 SOURCE3 2 1.0536 br-na-ca 57.150 124.810 SOURCE3 1 br-na-cc 57.160 124.620 SOURCE3 3 0.5348 br-na-cd 57.160 124.620 SOURCE3 3 same_as_br-na-cc br-na-nc 59.860 119.420 SOURCE3 4 1.6703 br-na-nd 59.860 119.420 SOURCE3 4 same_as_br-na-nc br-na-os 63.920 104.990 SOURCE3 1 0.0000 br-na-p2 59.980 121.010 SOURCE3 1 br-na-pc 60.360 120.260 SOURCE3 3 2.1456 br-na-pd 60.360 120.260 SOURCE3 3 same_as_br-na-pc br-na-ss 79.050 112.280 SOURCE3 1 0.0000 c1-na-c1 67.200 117.200 SOURCE3 1 c1-na-c2 64.320 125.200 SOURCE3 1 c1-na-ca 66.540 120.570 SOURCE3 1 c1-na-cc 65.820 121.350 SOURCE3 6 0.6517 c1-na-cd 65.820 121.350 SOURCE3 6 0.6517 c1-na-nc 68.270 120.240 SOURCE3 4 1.6849 c1-na-nd 68.270 120.240 SOURCE3 4 same_as_c1-na-nc c1-na-os 70.240 106.960 SOURCE3 2 0.0000 c1-na-p2 60.440 122.250 SOURCE3 1 c1-na-pc 61.100 121.480 SOURCE3 3 2.1681 c1-na-pd 61.100 121.480 SOURCE3 3 same_as_c1-na-pc c1-na-ss 78.330 118.300 SOURCE3 1 0.0000 c2-na-c2 67.800 110.370 SOURCE3 6 0.5121 c2-na-c3 64.230 117.200 SOURCE3 2 0.0000 c2-na-ca 64.550 125.330 SOURCE4 7 0.5648 c2-na-cc 63.980 125.750 SOURCE3 10 1.5856 c2-na-cd 63.980 125.750 SOURCE3 10 1.5856 c2-na-cl 63.280 101.010 SOURCE3 2 1.5799 c2-na-f 68.640 103.110 SOURCE3 1 0.0000 c2-na-hn 47.620 119.280 SOURCE3 14 6.6027 c2-na-i 58.980 106.740 SOURCE3 1 0.0000 c2-na-n1 66.270 124.810 HF/6-31G* 1 c2-na-n2 65.800 125.000 SOURCE3 1 c2-na-n3 64.640 124.800 SOURCE3 1 c2-na-n4 65.190 121.320 SOURCE3 1 c2-na-n 65.630 124.700 SOURCE3 1 c2-na-na 65.140 124.600 SOURCE3 1 c2-na-nc 67.270 121.140 SOURCE4 5 1.0225 c2-na-nd 67.600 119.950 SOURCE3 4 same_as_c2-na-nc c2-na-nh 65.040 124.980 SOURCE3 1 c2-na-no 64.340 124.200 SOURCE3 1 c2-na-o 68.210 125.900 SOURCE3 1 c2-na-oh 65.800 123.900 SOURCE3 1 c2-na-os 68.530 110.330 SOURCE3 4 3.2172 c2-na-p2 60.200 122.140 SOURCE3 1 c2-na-p3 58.910 126.100 SOURCE3 1 c2-na-p4 64.460 125.000 SOURCE3 1 c2-na-p5 60.390 125.100 SOURCE3 1 c2-na-pc 60.800 121.560 SOURCE3 3 1.6252 c2-na-pd 60.800 121.560 SOURCE3 3 same_as_c2-na-pc c2-na-s4 73.870 124.900 SOURCE3 1 c2-na-s6 76.240 124.400 SOURCE3 1 c2-na-s 74.540 125.800 SOURCE3 1 c2-na-sh 76.230 125.100 SOURCE3 1 c2-na-ss 78.900 115.530 SOURCE3 5 1.4036 c3-na-c3 60.720 125.590 SOURCE3 1 0.0000 c3-na-ca 63.150 124.360 SOURCE3 5 4.2557 c3-na-cc 62.560 125.090 SOURCE3 18 1.2138 c3-na-cd 62.560 125.090 SOURCE3 18 1.2138 c3-na-cp 63.760 119.460 SOURCE4 7 0.4108 c3-na-n2 65.480 120.050 SOURCE4 5 0.8795 c3-na-n 67.370 112.680 SOURCE4 12 0.5122 c3-na-nc 65.740 120.460 SOURCE3 8 2.1625 c3-na-nd 65.740 120.460 SOURCE3 8 2.1625 c3-na-os 68.910 104.390 SOURCE3 3 1.2017 c3-na-p2 59.290 123.120 SOURCE3 1 c3-na-pc 59.960 122.110 SOURCE3 3 2.8504 c3-na-pd 59.960 122.110 SOURCE3 3 same_as_c3-na-pc c3-na-sh 80.220 110.280 SOURCE3 1 c3-na-ss 79.610 110.870 SOURCE3 3 0.8260 ca-na-ca 66.980 120.090 SOURCE4 321 1.7366 ca-na-cc 68.460 113.150 SOURCE3 18 9.8644 ca-na-cd 68.460 113.150 SOURCE3 18 9.8644 ca-na-cl 57.170 124.790 SOURCE3 1 ca-na-cp 65.880 120.960 SOURCE4 20 1.2820 ca-na-cx 63.070 124.090 SOURCE4 12 1.8167 ca-na-f 65.510 116.400 SOURCE3 1 ca-na-hn 47.630 125.590 SOURCE4 437 1.1893 ca-na-i 55.210 121.620 SOURCE3 1 ca-na-n2 68.210 119.850 SOURCE4 6 1.2043 ca-na-n4 66.370 120.190 SOURCE3 1 ca-na-n 67.340 122.000 SOURCE3 1 ca-na-na 66.290 123.760 SOURCE3 1 ca-na-nb 68.180 122.160 SOURCE4 7 0.8543 ca-na-nc 69.270 117.850 SOURCE3 6 3.6536 ca-na-nd 69.270 117.850 SOURCE3 6 same_as_ca-na-nc ca-na-nh 66.140 124.330 SOURCE4 7 1.3855 ca-na-o 71.140 119.990 SOURCE4 51 1.2671 ca-na-oh 66.690 124.080 SOURCE3 1 ca-na-os 69.700 109.460 SOURCE3 1 0.0000 ca-na-p2 59.660 125.850 SOURCE3 1 ca-na-p3 59.650 124.380 SOURCE3 1 ca-na-p4 65.120 124.970 SOURCE3 1 ca-na-p5 61.240 123.300 SOURCE3 1 ca-na-pc 61.050 122.130 SOURCE3 3 2.2393 ca-na-pd 61.050 122.130 SOURCE3 3 same_as_ca-na-pc ca-na-py 57.370 140.880 SOURCE3 2 0.0000 ca-na-s4 76.640 117.230 SOURCE3 1 ca-na-s6 77.900 120.690 SOURCE3 1 ca-na-s 75.010 125.640 SOURCE3 1 ca-na-sh 76.630 125.440 SOURCE3 1 ca-na-ss 74.880 129.910 SOURCE4 8 0.1449 cc-na-cc 68.940 109.900 SOURCE3 109 1.5547 cc-na-cd 63.880 128.010 SOURCE3 1 0.0000 cc-na-ce 63.050 126.610 SOURCE4 8 0.5158 cc-na-cl 57.100 124.610 SOURCE3 3 0.5208 cc-na-f 64.600 118.030 SOURCE3 4 0.3081 cc-na-hn 46.990 125.660 SOURCE4 549 1.5224 cc-na-i 54.340 125.700 SOURCE3 6 0.7821 cc-na-n2 66.830 122.960 SOURCE3 15 0.9350 cc-na-n4 65.900 120.310 SOURCE3 10 3.4394 cc-na-n 66.520 123.190 SOURCE3 13 0.3010 cc-na-na 65.910 123.430 SOURCE3 23 0.2088 cc-na-nc 70.180 113.020 SOURCE3 38 2.2867 cc-na-nd 66.370 126.350 SOURCE4 94 1.1249 cc-na-nh 66.230 122.250 SOURCE3 19 0.2010 cc-na-no 65.400 121.780 SOURCE3 9 0.3521 cc-na-o 69.010 125.210 SOURCE3 10 0.0124 cc-na-oh 66.670 122.380 SOURCE3 10 0.1570 cc-na-os 67.340 115.740 SOURCE3 41 5.4093 cc-na-p2 59.490 125.860 SOURCE3 14 2.2993 cc-na-p3 59.280 125.250 SOURCE3 8 0.1998 cc-na-p4 64.080 127.730 SOURCE3 7 3.6077 cc-na-p5 60.690 124.700 SOURCE3 13 1.4225 cc-na-s4 75.240 121.030 SOURCE3 10 0.5589 cc-na-s6 77.180 122.190 SOURCE3 10 0.9634 cc-na-s 74.800 125.660 SOURCE3 8 0.1880 cc-na-sh 76.830 123.960 SOURCE3 10 0.3424 cc-na-ss 76.340 124.220 SOURCE4 8 0.1585 cd-na-cd 68.940 109.900 SOURCE3 109 1.5547 cd-na-cl 57.100 124.610 SOURCE3 3 same_as_cc-na-cl cd-na-f 64.600 118.030 SOURCE3 4 0.3081 cd-na-hn 47.070 125.220 SOURCE4 312 1.1426 cd-na-i 54.340 125.700 SOURCE3 6 0.7821 cd-na-n2 66.830 122.960 SOURCE3 15 0.9350 cd-na-n4 65.900 120.310 SOURCE3 10 3.4394 cd-na-n 66.520 123.190 SOURCE3 13 0.3010 cd-na-na 65.910 123.430 SOURCE3 23 0.2088 cd-na-nc 66.510 125.820 SOURCE4 30 1.6776 cd-na-nd 70.180 113.020 SOURCE3 38 2.2867 cd-na-nh 66.230 122.250 SOURCE3 19 0.2010 cd-na-no 65.400 121.780 SOURCE3 9 0.3521 cd-na-o 69.010 125.210 SOURCE3 10 0.0124 cd-na-oh 66.670 122.380 SOURCE3 10 0.1570 cd-na-os 65.210 123.420 SOURCE4 7 2.3824 cd-na-p2 59.490 125.860 SOURCE3 14 2.2993 cd-na-p3 59.280 125.250 SOURCE3 8 0.1998 cd-na-p4 64.080 127.730 SOURCE3 7 same_as_cc-na-p4 cd-na-p5 60.690 124.700 SOURCE3 13 1.4225 cd-na-s4 75.240 121.030 SOURCE3 10 0.5589 cd-na-s6 77.180 122.190 SOURCE3 10 0.9634 cd-na-s 74.800 125.660 SOURCE3 8 0.1880 cd-na-sh 76.830 123.960 SOURCE3 10 0.3424 cd-na-ss 77.930 119.180 SOURCE3 36 5.0538 cl-na-cl 56.330 122.800 SOURCE3 1 cl-na-nc 59.890 119.360 SOURCE3 4 1.7128 cl-na-nd 59.890 119.360 SOURCE3 4 same_as_cl-na-nc cl-na-os 63.040 106.580 SOURCE3 1 0.0000 cl-na-p2 58.340 121.290 SOURCE3 1 cl-na-pc 58.780 120.510 SOURCE3 3 2.1985 cl-na-pd 58.780 120.510 SOURCE3 3 same_as_cl-na-pc cl-na-ss 77.180 111.910 SOURCE3 1 0.0000 f -na-f 62.220 120.200 SOURCE3 1 f -na-nc 66.640 118.050 SOURCE3 4 1.7931 f -na-nd 66.640 118.050 SOURCE3 4 same_as_f-na-nc f -na-os 69.150 103.860 SOURCE3 1 0.0000 f -na-p2 59.680 119.950 SOURCE3 1 f -na-pc 60.340 119.100 SOURCE3 3 2.3967 f -na-pd 60.340 119.100 SOURCE3 3 same_as_f-na-pc f -na-ss 80.160 108.010 SOURCE3 1 0.0000 hn-na-hn 39.830 116.800 SOURCE3 1 hn-na-n 50.900 111.260 SOURCE4 5 1.1280 hn-na-nc 50.000 119.610 SOURCE3 16 1.8079 hn-na-nd 50.000 119.610 SOURCE3 16 1.8079 hn-na-os 51.440 101.410 SOURCE3 7 3.0814 hn-na-p2 40.320 122.520 SOURCE3 1 hn-na-pc 40.940 121.480 SOURCE3 3 2.9355 hn-na-pd 40.940 121.480 SOURCE3 3 same_as_hn-na-pc hn-na-ss 53.460 113.950 SOURCE3 1 0.0000 i -na-i 58.320 124.200 SOURCE3 1 i -na-nc 56.940 120.030 SOURCE3 4 2.0032 i -na-nd 56.940 120.030 SOURCE3 4 same_as_i-na-nc i -na-os 59.850 109.910 SOURCE3 1 0.0000 i -na-p2 57.960 122.280 SOURCE3 1 i -na-pc 58.320 121.400 SOURCE3 3 2.4763 i -na-pd 58.320 121.400 SOURCE3 3 same_as_i-na-pc i -na-ss 74.730 118.400 SOURCE3 1 0.0000 n2-na-n2 70.350 116.710 SOURCE3 1 n2-na-nc 69.850 119.960 SOURCE3 4 4.5041 n2-na-nd 69.850 119.960 SOURCE3 4 same_as_n2-na-nc n2-na-os 70.330 111.530 SOURCE3 1 0.0000 n2-na-p2 61.200 124.880 SOURCE3 1 n2-na-pc 62.110 123.180 SOURCE3 3 4.7947 n2-na-pd 62.110 123.180 SOURCE3 3 same_as_n2-na-pc n2-na-ss 78.110 124.640 SOURCE3 1 0.0000 n3-na-n3 65.770 124.000 SOURCE3 1 n4-na-n4 68.570 111.700 SOURCE3 1 n4-na-nc 69.090 116.440 SOURCE3 4 3.6604 n4-na-nd 69.090 116.440 SOURCE3 4 same_as_n4-na-nc n4-na-os 71.610 102.970 SOURCE3 1 0.0000 n4-na-p2 60.870 123.560 SOURCE3 1 n4-na-pc 61.710 121.980 SOURCE3 3 4.4884 n4-na-pd 61.710 121.980 SOURCE3 3 same_as_n4-na-pc na-na-na 66.770 123.600 SOURCE3 1 na-na-nc 69.080 119.640 SOURCE3 4 1.6920 na-na-nd 69.080 119.640 SOURCE3 4 same_as_na-na-nc na-na-os 70.250 109.470 SOURCE3 1 0.0000 na-na-p2 61.690 121.720 SOURCE3 1 na-na-pc 62.360 120.910 SOURCE3 3 2.3033 na-na-pd 62.360 120.910 SOURCE3 3 same_as_na-na-pc na-na-ss 80.370 116.500 SOURCE3 1 0.0000 nc-na-nc 71.200 117.080 SOURCE3 31 1.8121 nc-na-nd 69.530 122.770 SOURCE4 5 0.1352 nc-na-nh 68.820 120.550 SOURCE3 8 1.1436 nc-na-no 68.190 119.150 SOURCE3 4 1.6049 nc-na-o 72.040 122.790 SOURCE3 6 1.3154 nc-na-oh 69.710 119.220 SOURCE3 4 1.7201 nc-na-os 68.300 119.650 SOURCE3 4 1.5019 nc-na-p2 62.600 119.990 SOURCE3 4 3.6009 nc-na-p3 62.200 120.070 SOURCE3 4 3.7188 nc-na-p4 68.140 119.770 SOURCE3 3 0.3747 nc-na-p5 63.880 118.950 SOURCE3 4 3.1194 nc-na-pc 63.450 118.660 SOURCE3 27 1.5082 nc-na-s4 77.870 119.200 SOURCE3 4 2.3841 nc-na-s6 80.300 119.240 SOURCE3 4 2.2262 nc-na-s 77.910 122.260 SOURCE3 4 0.9173 nc-na-sh 80.100 120.500 SOURCE3 4 1.5016 nc-na-ss 79.650 120.500 SOURCE3 4 1.5615 nd-na-nd 71.200 117.080 SOURCE3 31 1.8121 nd-na-nh 68.820 120.550 SOURCE3 8 same_as_nc-na-nh nd-na-no 68.190 119.150 SOURCE3 4 same_as_nc-na-no nd-na-o 72.040 122.790 SOURCE3 6 same_as_nc-na-o nd-na-oh 69.710 119.220 SOURCE3 4 same_as_nc-na-oh nd-na-os 68.300 119.650 SOURCE3 4 same_as_nc-na-os nd-na-p2 62.600 119.990 SOURCE3 4 same_as_nc-na-p2 nd-na-p3 62.200 120.070 SOURCE3 4 same_as_nc-na-p3 nd-na-p4 68.140 119.770 SOURCE3 3 same_as_nc-na-p4 nd-na-p5 63.880 118.950 SOURCE3 4 same_as_nc-na-p5 nd-na-pd 63.450 118.660 SOURCE3 27 same_as_nc-na-pc nd-na-s4 77.870 119.200 SOURCE3 4 same_as_nc-na-s4 nd-na-s6 80.300 119.240 SOURCE3 4 same_as_nc-na-s6 nd-na-s 77.910 122.260 SOURCE3 4 same_as_nc-na-s nd-na-sh 80.100 120.500 SOURCE3 4 same_as_nc-na-sh nd-na-ss 79.650 120.500 SOURCE3 4 same_as_nc-na-ss nh-na-nh 66.770 123.600 SOURCE3 1 nh-na-os 69.650 111.370 SOURCE3 1 0.0000 nh-na-p2 61.900 120.860 SOURCE3 1 nh-na-pc 62.500 120.380 SOURCE3 6 1.3513 nh-na-pd 62.500 120.380 SOURCE3 6 same_as_nh-na-pc nh-na-ss 81.840 112.350 SOURCE3 2 5.2951 n -na-n 67.780 123.800 SOURCE3 1 n -na-nc 69.610 119.850 SOURCE3 4 1.6156 n -na-nd 69.610 119.850 SOURCE3 4 same_as_n-na-nc no-na-no 65.220 122.800 SOURCE3 1 no-na-os 70.300 106.550 SOURCE3 1 0.0000 no-na-pc 62.140 120.110 SOURCE3 3 2.0821 no-na-pd 62.140 120.110 SOURCE3 3 same_as_no-na-pc n -na-os 72.340 104.710 SOURCE3 1 0.0000 no-na-ss 80.360 114.950 SOURCE3 1 0.0000 n -na-p2 61.990 121.350 SOURCE3 1 n -na-pc 62.650 120.640 SOURCE3 3 2.0168 n -na-pd 62.650 120.640 SOURCE3 3 same_as_n-na-pc n -na-ss 80.800 116.100 SOURCE3 1 0.0000 oh-na-oh 68.130 122.200 SOURCE3 1 oh-na-p2 62.330 120.760 SOURCE3 1 oh-na-pc 63.000 119.990 SOURCE3 3 2.1734 oh-na-pd 63.000 119.990 SOURCE3 3 same_as_oh-na-pc oh-na-ss 82.110 113.040 SOURCE3 1 0.0000 o -na-o 74.030 126.200 SOURCE3 1 o -na-os 70.760 118.390 SOURCE3 1 0.0000 o -na-p2 62.830 122.800 SOURCE3 1 o -na-pc 63.490 122.340 SOURCE3 3 1.2908 o -na-pd 63.490 122.340 SOURCE3 3 same_as_o-na-pc os-na-os 71.290 104.450 SOURCE3 2 0.0983 os-na-p2 62.590 117.860 SOURCE3 1 0.0000 os-na-p3 66.040 104.700 SOURCE3 1 0.0000 os-na-p5 65.290 111.410 SOURCE3 1 0.0000 os-na-pc 62.490 119.910 SOURCE3 3 1.9002 os-na-pd 62.490 119.910 SOURCE3 3 same_as_os-na-pc os-na-s4 82.020 105.880 SOURCE3 2 0.0000 os-na-s6 82.010 112.000 SOURCE3 2 0.0000 os-na-ss 82.680 109.640 SOURCE3 3 4.1395 p2-na-p2 60.320 120.910 SOURCE3 1 p2-na-p3 59.150 124.800 SOURCE3 1 p2-na-p5 60.140 123.990 SOURCE3 1 p2-na-pc 60.660 120.720 SOURCE3 3 0.2407 p2-na-pd 60.660 120.720 SOURCE3 3 same_as_p2-na-pc p2-na-s4 74.880 122.470 SOURCE3 1 p2-na-s6 76.310 122.500 SOURCE3 1 p2-na-s 75.690 121.850 SOURCE3 1 p2-na-sh 76.680 121.750 SOURCE3 1 p2-na-ss 76.380 121.880 SOURCE3 1 p3-na-p3 58.510 126.600 SOURCE3 1 p3-na-pc 59.780 123.320 SOURCE3 3 4.1781 p3-na-pd 59.780 123.320 SOURCE3 3 same_as_p3-na-pc p5-na-p5 60.590 124.600 SOURCE3 1 p5-na-pc 60.760 122.690 SOURCE3 3 3.6738 p5-na-pd 60.760 122.690 SOURCE3 3 same_as_p5-na-pc p5-na-ss 78.220 118.520 SOURCE3 1 0.0000 pc-na-pc 60.940 120.780 SOURCE3 27 1.6457 pc-na-s4 75.520 121.510 SOURCE3 3 2.7242 pc-na-s6 76.990 121.550 SOURCE3 3 2.7065 pc-na-s 76.170 121.470 SOURCE3 3 1.0668 pc-na-sh 77.280 121.080 SOURCE3 3 1.8942 pc-na-ss 76.970 121.200 SOURCE3 3 1.9295 pd-na-pd 60.940 120.780 SOURCE3 27 same_as_pc-na-pc pd-na-s4 75.520 121.510 SOURCE3 3 same_as_pc-na-s4 pd-na-s6 76.990 121.550 SOURCE3 3 same_as_pc-na-s6 pd-na-s 76.170 121.470 SOURCE3 3 same_as_pc-na-s pd-na-sh 77.280 121.080 SOURCE3 3 same_as_pc-na-sh pd-na-ss 76.970 121.200 SOURCE3 3 same_as_pc-na-ss py-na-py 76.600 78.250 SOURCE3 1 0.0000 s4-na-s4 92.990 124.200 SOURCE3 1 s4-na-s6 99.310 112.860 SOURCE3 1 s4-na-ss 99.570 111.920 SOURCE3 1 0.0000 s6-na-s6 96.930 123.200 SOURCE3 1 s6-na-ss 98.410 119.100 SOURCE3 1 0.0000 sh-na-sh 96.720 124.600 SOURCE3 1 sh-na-ss 98.710 118.790 SOURCE3 1 0.0000 s -na-s 93.790 126.000 SOURCE3 1 s -na-ss 100.150 112.490 SOURCE3 1 0.0000 ss-na-ss 100.760 113.240 SOURCE3 2 6.6084 sy-na-sy 96.930 123.200 SOURCE3 1 ca-nb-ca 68.590 115.860 SOURCE3 46 1.1645 ca-nb-cp 68.010 118.040 SOURCE4 58 0.7819 ca-nb-cq 68.010 118.040 SOURCE4 58 same as ca-nb-cp ca-nb-nb 69.370 118.890 SOURCE3 10 0.6031 cp-nb-nb 68.790 121.110 SOURCE4 12 0.4315 nb-nb-nb 70.440 121.040 SOURCE3 1 0.0000 br-n -br 66.590 116.200 SOURCE3 1 0.0000 br-n -c 61.850 120.770 SOURCE3 5 2.6390 br-n -ca 62.070 118.190 SOURCE3 1 br-n -cc 62.340 118.190 SOURCE3 1 same_as_br-n-cd br-n -cd 62.340 118.190 SOURCE3 1 0.0000 c1-n -c1 73.520 102.690 SOURCE3 1 c1-n -ca 65.900 118.880 SOURCE3 1 c1-n -cc 67.020 118.880 SOURCE3 1 same_as_c1-n-cd c1-n -cd 67.020 118.880 SOURCE3 1 0.0000 c2-n -c2 65.180 116.750 SOURCE3 1 0.0000 c2-n -c3 63.060 119.980 SOURCE4 23 2.3373 c2-n -ca 64.880 116.540 SOURCE3 1 c2-n -cc 65.850 116.540 SOURCE3 1 same_as_c2-n-cd c2-n -cd 65.850 116.540 SOURCE3 1 0.0000 c2-n -hn 47.330 118.360 SOURCE4 40 1.8005 c3-n -c3 63.130 115.560 SOURCE4 392 2.0191 c3-n -ca 62.760 119.960 SOURCE4 165 2.0808 c3-n -cc 63.380 120.810 SOURCE4 172 1.6565 c3-n -cd 63.240 121.340 SOURCE4 95 1.0297 c3-n -cy 62.510 117.110 SOURCE4 49 1.0344 c3-n -hn 46.040 116.780 SOURCE3 39 2.1985 c3-n -n2 64.890 121.680 SOURCE4 52 1.3175 c3-n -n 66.400 114.820 SOURCE4 9 0.7008 c3-n -nc 66.990 115.190 SOURCE4 41 0.8150 c3-n -nd 66.870 115.310 SOURCE4 7 0.9993 c3-n -oh 66.880 113.050 SOURCE4 31 0.8144 c3-n -os 66.990 112.650 SOURCE4 16 1.5399 c3-n -sy 76.610 121.270 SOURCE4 5 1.1298 ca-n -ca 64.310 117.390 SOURCE4 39 1.6465 ca-n -cc 64.270 121.000 SOURCE4 16 1.8986 ca-n -cd 68.060 107.900 SOURCE4 18 0.3512 ca-n -cl 61.550 117.720 SOURCE3 1 ca-n -f 64.620 114.920 SOURCE3 1 ca-n -hn 47.360 115.940 SOURCE4 537 1.8890 ca-n -i 56.580 119.300 SOURCE3 1 ca-n -n2 65.720 122.170 SOURCE4 5 0.2545 ca-n -n4 64.150 122.980 SOURCE3 1 ca-n -n 66.300 118.540 SOURCE4 21 0.3399 ca-n -na 66.330 119.310 SOURCE4 16 0.3168 ca-n -nc 68.180 114.630 SOURCE4 5 0.3030 ca-n -nd 68.570 113.030 SOURCE3 1 same_as_ca-n-nc ca-n -nh 66.600 116.450 SOURCE3 1 ca-n -p2 62.890 112.320 SOURCE3 1 ca-n -p3 58.640 125.110 SOURCE3 1 ca-n -s4 75.900 118.400 SOURCE3 1 ca-n -s6 78.480 117.320 SOURCE3 1 ca-n -ss 78.660 116.600 SOURCE3 1 c -n -c1 68.470 117.040 SOURCE3 1 0.0000 c -n -c2 65.090 122.150 SOURCE3 9 5.1016 c -n -c3 63.920 121.350 SOURCE3 54 2.3808 c3-nc-cd 67.600 109.510 SOURCE3 9 5.4142 c -n -c 65.330 127.140 SOURCE4 514 2.0111 c -n -ca 64.290 123.710 SOURCE3 10 3.8159 ca-nc-ca 70.730 109.950 SOURCE3 1 ca-nc-cd 72.670 104.240 SOURCE4 187 1.2216 ca-nc-n 73.700 104.690 SOURCE3 1 ca-nc-na 74.610 102.630 SOURCE4 13 0.2570 ca-nc-os 73.070 104.500 SOURCE4 9 0.1740 ca-nc-ss 85.860 116.290 SOURCE3 1 c -n -cc 65.240 124.190 SOURCE3 57 2.2262 c -nc-ca 66.430 120.660 SOURCE3 1 cc-n -cc 68.800 108.920 SOURCE3 11 0.3167 cc-nc-cc 68.600 110.190 SOURCE3 1 0.0000 cc-nc-cd 70.480 107.470 SOURCE3 26 5.4053 c -nc-cd 66.550 120.320 SOURCE4 76 0.9196 cc-n -cl 62.010 117.720 SOURCE3 1 same_as_cd-n-cl cc-nc-na 73.380 102.970 SOURCE3 1 0.0000 cc-nc-nd 72.540 107.940 SOURCE3 6 1.4052 c -n -cd 65.240 124.190 SOURCE3 57 2.2262 cd-nc-cd 68.020 119.060 SOURCE4 7 0.1559 cd-nc-n 69.430 118.060 SOURCE4 60 1.8266 cd-nc-na 74.240 103.730 SOURCE3 122 2.3292 cd-nc-nc 72.470 106.430 SOURCE4 9 0.7064 cd-nc-os 73.170 104.300 SOURCE4 58 1.0231 cd-nc-ss 88.980 108.340 SOURCE4 33 1.3882 c -n -ce 62.210 131.830 SOURCE4 146 1.3048 cc-n -f 65.610 114.920 SOURCE3 1 same_as_cd-n-f cc-n -hn 48.080 118.710 SOURCE4 170 2.2963 cc-n -i 56.610 119.300 SOURCE3 1 same_as_cd-n-i c -n -cl 62.720 116.350 SOURCE4 11 0.6829 cc-n -n2 70.090 110.870 SOURCE3 1 same_as_cd-n-n2 cc-n -n 66.530 121.370 SOURCE3 1 same_as_cd-n-n cc-n -na 67.870 117.570 SOURCE3 1 same_as_cd-n-na cc-n -nc 70.120 111.950 SOURCE4 13 0.6972 cc-n -nh 67.300 117.520 SOURCE3 1 same_as_cd-n-nh cc-n -no 66.400 115.920 SOURCE3 1 same_as_cd-n-no cc-n -o 70.070 120.540 SOURCE3 1 same_as_cd-n-o cc-n -oh 67.320 118.150 SOURCE3 1 same_as_cd-n-oh cc-n -os 68.060 115.560 SOURCE3 1 same_as_cd-n-os cc-n -p2 63.340 112.320 SOURCE3 1 same_as_cd-n-p2 cc-n -p3 59.020 125.110 SOURCE3 1 same_as_cd-n-p3 cc-n -p5 61.710 121.000 SOURCE3 1 same_as_cd-n-p5 cc-n -s4 76.360 118.400 SOURCE3 1 same_as_cd-n-s4 cc-n -s6 79.070 117.320 SOURCE3 1 same_as_cd-n-s6 cc-n -s 76.920 118.290 SOURCE3 1 same_as_cd-n-s cc-n -sh 78.020 119.130 SOURCE3 1 same_as_cd-n-sh cc-n -ss 79.250 116.600 SOURCE3 2 same_as_cd-n-ss c -n -cx 64.220 122.070 SOURCE4 11 1.9478 c -n -cy 72.260 94.230 SOURCE4 270 1.3777 cd-n -cd 68.800 108.920 SOURCE3 11 same_as_cc-n-cc cd-n -cl 62.010 117.720 SOURCE3 1 0.0000 cd-n -f 65.610 114.920 SOURCE3 1 0.0000 cd-n -hn 47.860 119.820 SOURCE4 106 1.1020 cd-n -i 56.610 119.300 SOURCE3 1 0.0000 cd-n -n2 70.090 110.870 SOURCE3 1 0.0000 cd-n -n 66.530 121.370 SOURCE3 1 0.0000 cd-n -na 67.870 117.570 SOURCE3 1 0.0000 cd-n -nd 69.680 113.030 SOURCE3 1 same_as_cc-n-nc cd-n -nh 67.300 117.520 SOURCE3 1 0.0000 cd-n -no 66.400 115.920 SOURCE3 1 0.0000 cd-n -o 70.070 120.540 SOURCE3 1 0.0000 cd-n -oh 67.320 118.150 SOURCE3 1 0.0000 cd-n -os 68.060 115.560 SOURCE3 1 0.0000 cd-n -p2 63.340 112.320 SOURCE3 1 0.0000 cd-n -p3 59.020 125.110 SOURCE3 1 0.0000 cd-n -p5 61.710 121.000 SOURCE3 1 0.0000 cd-n -s4 76.360 118.400 SOURCE3 1 0.0000 cd-n -s6 79.070 117.320 SOURCE3 1 0.0000 cd-n -s 76.920 118.290 SOURCE3 1 0.0000 cd-n -sh 78.020 119.130 SOURCE3 1 0.0000 cd-n -ss 79.250 116.600 SOURCE3 2 1.8318 ce-n -cy 64.680 111.970 SOURCE4 142 2.1245 c -n -f 68.300 108.630 SOURCE3 3 4.6785 cf-n -cy 64.910 110.790 SOURCE4 10 1.1677 c -n -hn 49.210 118.460 SOURCE3 157 2.4094 c -n -i 56.340 120.380 SOURCE3 5 2.1600 cl-n -cl 63.240 111.690 SOURCE3 1 0.0000 c -n -n2 68.060 120.590 SOURCE3 9 3.2410 c -n -n3 67.130 120.430 SOURCE3 5 0.9481 c -n -n4 68.850 112.320 SOURCE3 5 1.2622 c -n -n 68.180 118.420 SOURCE3 10 2.8922 c -n -na 68.250 119.200 SOURCE3 11 2.3032 na-nc-nd 75.970 105.470 SOURCE3 6 0.6349 c -n -nc 67.170 125.230 SOURCE4 72 2.1204 nc-nc-nd 73.150 111.150 SOURCE3 3 same_as_nc-nd-nd c -n -nd 67.140 124.930 SOURCE4 12 2.2148 nd-nc-os 74.420 107.220 SOURCE3 3 0.4707 c -n -nh 68.020 117.810 SOURCE4 21 1.5935 c -n -no 66.470 118.160 SOURCE3 4 5.4870 c -n -o 71.640 118.900 SOURCE3 9 5.4085 c -n -oh 69.530 113.390 SOURCE3 6 1.3345 c -n -os 69.600 113.140 SOURCE3 7 3.0839 c -n -p2 60.460 124.560 SOURCE3 8 3.6907 c -n -p3 59.910 122.540 SOURCE3 9 4.4802 c -n -p4 60.710 123.440 SOURCE3 1 0.0000 c -n -p5 60.230 128.500 SOURCE4 6 0.5353 c -n -pc 60.840 122.230 SOURCE3 3 2.8787 c -n -pd 60.840 122.230 SOURCE3 3 same_as_c-n-pc c -n -s4 76.060 120.410 SOURCE3 4 3.1760 c -n -s6 77.030 125.010 SOURCE4 13 1.6314 c -n -s 74.720 126.550 SOURCE3 3 4.3365 c -n -sh 78.300 119.540 SOURCE3 4 1.7681 c -n -ss 78.430 120.370 SOURCE3 7 1.4450 c -n -sy 77.090 124.810 SOURCE4 51 1.0517 cx-n -hn 46.260 118.580 SOURCE4 5 0.3288 cx-n -os 97.400 54.040 SOURCE3 1 0.0000 cy-n -hn 45.340 119.000 SOURCE4 65 1.3840 c3-nd-cc 67.600 109.510 SOURCE3 9 same_as_c3-nc-cd ca-nd-ca 70.730 109.950 SOURCE3 1 same_as_ca-nc-ca ca-nd-cc 72.240 105.470 SOURCE4 250 2.4919 ca-nd-n 73.580 104.690 SOURCE3 1 same_as_ca-nc-n ca-nd-na 74.060 104.160 SOURCE3 1 same_as_ca-nc-na ca-nd-nc 73.550 108.410 SOURCE4 9 0.1575 ca-nd-os 73.130 104.340 SOURCE3 1 same_as_ca-nc-os ca-nd-ss 85.860 116.290 SOURCE3 1 same_as_ca-nc-ss c -nd-ca 65.700 120.660 SOURCE3 1 same_as_c-nc-ca c -nd-cc 65.710 120.680 SOURCE4 62 1.4340 cc-nd-cc 68.900 116.040 SOURCE4 10 0.2861 cc-nd-cd 71.090 105.630 SOURCE4 1214 2.1301 cc-nd-n 73.800 104.150 SOURCE3 4 same_as_cd-nc-n cc-nd-na 74.240 103.730 SOURCE3 122 2.3292 cc-nd-nd 71.970 107.920 SOURCE4 346 1.6831 cc-nd-os 72.920 105.010 SOURCE4 58 0.4186 cc-nd-ss 89.270 107.640 SOURCE4 12 0.4724 cd-nd-cd 70.890 103.170 SOURCE4 5 0.0317 cd-nd-na 73.380 102.970 SOURCE3 1 same_as_cc-nc-na cd-nd-nc 72.540 107.940 SOURCE3 6 1.4052 na-nd-nc 75.970 105.470 SOURCE3 6 0.6349 nc-nd-nd 73.100 111.300 SOURCE4 58 0.2082 nc-nd-os 74.420 107.220 SOURCE3 3 same_as_nd-nc-os c1-ne-ca 60.080 152.480 SOURCE4 8 1.5840 c1-ne-cg 66.000 140.000 SOURCE2 1 0.0000 c2-ne-ca 66.060 120.920 SOURCE4 53 1.9651 c2-ne-ce 67.330 118.170 SOURCE3 3 1.2374 c2-ne-cg 68.360 123.580 SOURCE4 12 0.8560 c2-ne-n2 74.560 113.310 SOURCE3 1 c2-ne-ne 69.170 110.860 SOURCE3 7 4.5874 c2-ne-p2 63.870 134.030 SOURCE3 1 c2-ne-pe 62.610 120.520 SOURCE3 8 8.1381 c2-ne-px 63.660 117.750 SOURCE3 5 0.8581 c2-ne-py 66.630 117.040 SOURCE3 3 1.4398 c2-ne-sx 77.140 111.980 SOURCE3 3 0.4090 c2-ne-sy 77.530 120.970 SOURCE4 6 0.2394 ca-ne-cf 65.630 121.760 SOURCE4 9 1.9872 ca-ne-n2 69.660 114.270 SOURCE4 9 0.4600 ca-ne-nf 69.710 115.050 SOURCE4 22 0.7409 ca-ne-o 71.100 113.960 SOURCE3 3 1.1253 ca-ne-p2 65.650 118.090 SOURCE3 1 0.0000 ca-ne-s 83.220 120.110 SOURCE3 1 0.0000 c -ne-c2 67.860 118.530 SOURCE3 3 3.2058 ce-ne-n2 71.160 111.190 SOURCE3 1 0.0000 ce-ne-o 72.260 112.160 SOURCE3 1 0.0000 ce-ne-p2 66.250 117.020 SOURCE3 1 0.0000 ce-ne-s 84.980 116.280 SOURCE3 1 0.0000 cg-ne-n1 71.710 120.200 SOURCE2 1 0.0000 cg-ne-n2 73.160 113.390 SOURCE3 1 0.0000 cg-ne-o 74.430 114.700 SOURCE2 1 0.0000 cg-ne-p2 66.960 119.570 SOURCE3 1 0.0000 cg-ne-s 86.420 117.700 SOURCE3 1 0.0000 c -ne-sy 78.040 116.050 SOURCE4 6 1.2661 n2-ne-n2 78.590 107.220 SOURCE3 1 n2-ne-ne 70.940 110.720 SOURCE3 9 6.1488 n2-ne-o 78.090 114.100 SOURCE3 1 0.0000 n2-ne-p2 72.370 109.660 SOURCE3 1 n2-ne-pe 66.510 112.150 SOURCE3 7 6.5273 n2-ne-px 65.740 115.970 SOURCE3 3 1.9854 n2-ne-py 69.010 114.600 SOURCE3 3 2.9261 n2-ne-s 90.200 115.900 SOURCE3 1 0.0000 n2-ne-sx 80.750 107.290 SOURCE3 1 0.0000 n2-ne-sy 82.850 111.210 SOURCE3 1 0.0000 ne-ne-o 72.280 110.450 SOURCE3 10 1.8535 ne-ne-p2 67.420 114.390 SOURCE3 6 4.0528 ne-ne-s 85.550 115.950 SOURCE3 6 3.4604 o -ne-o 76.910 124.090 SOURCE3 2 8.7534 o -ne-pe 61.880 132.320 SOURCE3 11 23.9559 o -ne-px 68.040 110.620 SOURCE3 1 0.0000 o -ne-py 71.120 110.790 SOURCE3 4 1.6818 o -ne-s 91.120 117.190 SOURCE3 2 0.0225 o -ne-sx 80.740 108.920 SOURCE3 1 0.0000 o -ne-sy 83.600 111.340 SOURCE3 1 0.0000 p2-ne-pe 65.270 116.810 SOURCE3 1 0.0000 p2-ne-px 62.490 128.350 SOURCE3 1 0.0000 p2-ne-py 65.650 123.470 SOURCE3 1 0.0000 p2-ne-sx 80.480 112.120 SOURCE3 1 0.0000 p2-ne-sy 81.800 115.730 SOURCE3 1 0.0000 pe-ne-s 83.520 115.730 SOURCE3 1 0.0000 px-ne-s 78.540 131.840 SOURCE3 1 0.0000 py-ne-s 86.300 116.180 SOURCE3 4 3.7135 s -ne-s 109.960 120.870 SOURCE3 1 0.0000 s -ne-sx 101.960 112.960 SOURCE3 1 0.0000 s -ne-sy 102.420 119.630 SOURCE3 1 0.0000 c1-nf-ca 63.220 137.740 SOURCE3 1 same_as_c1-ne-ca c1-nf-ch 66.000 140.000 SOURCE2 1 same_as_c1-ne-cg c2-nf-ca 66.690 118.670 SOURCE3 2 same_as_c2-ne-ca c2-nf-cf 67.330 118.170 SOURCE3 3 same_as_c2-ne-ce c2-nf-n2 74.560 113.310 SOURCE3 1 same_as_c2-ne-n2 c2-nf-nf 69.170 110.860 SOURCE3 7 same_as_c2-ne-ne c2-nf-p2 63.870 134.030 SOURCE3 1 same_as_c2-ne-p2 c2-nf-pf 62.610 120.520 SOURCE3 8 same_as_c2-ne-pe c2-nf-px 63.660 117.750 SOURCE3 5 same_as_c2-ne-px c2-nf-py 66.630 117.040 SOURCE3 3 same_as_c2-ne-py c2-nf-sx 77.140 111.980 SOURCE3 3 same_as_c2-ne-sx c2-nf-sy 79.580 114.810 SOURCE3 3 same_as_c2-ne-sy ca-nf-ce 65.450 122.300 SOURCE4 6 1.8938 ca-nf-n2 70.020 113.110 SOURCE3 2 same_as_ca-ne-n2 ca-nf-ne 69.660 115.190 SOURCE4 22 0.6536 ca-nf-o 71.100 113.960 SOURCE3 3 same_as_ca-ne-o ca-nf-p2 65.650 118.090 SOURCE3 1 same_as_ca-ne-p2 ca-nf-s 83.220 120.110 SOURCE3 1 same_as_ca-ne-s c -nf-c2 67.770 118.530 SOURCE3 3 same_as_c-ne-c2 cf-nf-n2 71.160 111.190 SOURCE3 1 same_as_ce-ne-n2 cf-nf-o 72.260 112.160 SOURCE3 1 same_as_ce-ne-o cf-nf-p2 66.250 117.020 SOURCE3 1 same_as_ce-ne-p2 cf-nf-s 84.980 116.280 SOURCE3 1 same_as_ce-ne-s ch-nf-n1 71.710 120.200 SOURCE2 1 same_as_cg-ne-n1 ch-nf-n2 73.160 113.390 SOURCE3 1 same_as_cg-ne-n2 ch-nf-o 74.430 114.700 SOURCE2 1 same_as_cg-ne-o ch-nf-p2 66.960 119.570 SOURCE3 1 same_as_cg-ne-p2 ch-nf-s 86.420 117.700 SOURCE3 1 same_as_cg-ne-s f -n -f 67.900 102.980 SOURCE3 1 0.0000 n2-nf-n2 78.590 107.220 SOURCE3 1 same_as_n2-ne-n2 n2-nf-nf 70.940 110.720 SOURCE3 9 same_as_n2-ne-ne n2-nf-o 78.090 114.100 SOURCE3 1 same_as_n2-ne-o n2-nf-p2 72.370 109.660 SOURCE3 1 same_as_n2-ne-p2 n2-nf-pf 66.510 112.150 SOURCE3 7 same_as_n2-ne-pe n2-nf-px 65.740 115.970 SOURCE3 3 same_as_n2-ne-px n2-nf-py 69.010 114.600 SOURCE3 3 same_as_n2-ne-py n2-nf-s 90.200 115.900 SOURCE3 1 same_as_n2-ne-s n2-nf-sx 80.750 107.290 SOURCE3 1 same_as_n2-ne-sx n2-nf-sy 82.850 111.210 SOURCE3 1 same_as_n2-ne-sy nf-nf-o 72.280 110.450 SOURCE3 10 same_as_ne-ne-o nf-nf-p2 67.420 114.390 SOURCE3 6 same_as_ne-ne-p2 nf-nf-s 85.550 115.950 SOURCE3 6 same_as_ne-ne-s o -nf-o 76.910 124.090 SOURCE3 2 same_as_o-ne-o o -nf-pf 61.880 132.320 SOURCE3 11 same_as_o-ne-pe o -nf-px 68.040 110.620 SOURCE3 1 same_as_o-ne-px o -nf-py 71.120 110.790 SOURCE3 4 same_as_o-ne-py o -nf-s 91.120 117.190 SOURCE3 2 same_as_o-ne-s o -nf-sx 80.740 108.920 SOURCE3 1 same_as_o-ne-sx o -nf-sy 83.600 111.340 SOURCE3 1 same_as_o-ne-sy p2-nf-pf 65.270 116.810 SOURCE3 1 same_as_p2-ne-pe p2-nf-px 62.490 128.350 SOURCE3 1 same_as_p2-ne-px p2-nf-py 65.650 123.470 SOURCE3 1 same_as_p2-ne-py p2-nf-sx 80.480 112.120 SOURCE3 1 same_as_p2-ne-sx p2-nf-sy 81.800 115.730 SOURCE3 1 same_as_p2-ne-sy pf-nf-s 83.520 115.730 SOURCE3 1 same_as_pe-ne-s px-nf-s 78.540 131.840 SOURCE3 1 same_as_px-ne-s py-nf-s 86.300 116.180 SOURCE3 4 same_as_py-ne-s s -nf-s 109.960 120.870 SOURCE3 1 same_as_s-ne-s s -nf-sx 101.960 112.960 SOURCE3 1 same_as_s-ne-sx s -nf-sy 102.420 119.630 SOURCE3 1 same_as_s-ne-sy br-nh-br 67.090 106.270 SOURCE3 1 br-nh-ca 62.040 111.880 SOURCE3 1 0.0000 br-nh-hn 42.110 101.560 SOURCE3 1 0.0000 c1-nh-c1 68.330 116.980 SOURCE3 1 0.0000 c1-nh-c2 66.360 122.710 SOURCE4 5 1.0077 c1-nh-ca 66.220 122.360 SOURCE3 3 1.2016 c1-nh-hn 49.550 117.300 SOURCE4 8 0.7120 c2-nh-c2 65.540 124.500 SOURCE4 43 1.7515 c2-nh-c3 63.170 123.710 SOURCE3 8 3.5348 c2-nh-ca 64.590 127.340 SOURCE4 97 2.4321 c2-nh-cc 64.990 125.770 SOURCE4 6 1.4868 c2-nh-cd 64.840 126.330 SOURCE4 5 0.9167 c2-nh-cx 63.080 124.440 SOURCE4 10 1.6817 c2-nh-hn 49.620 114.890 SOURCE4 1000 1.4571 c2-nh-n2 68.360 120.000 SOURCE4 33 1.1823 c2-nh-n3 67.570 116.980 SOURCE4 14 1.4183 c2-nh-no 66.090 125.630 SOURCE4 7 0.7554 c2-nh-oh 69.450 112.510 SOURCE4 12 1.1687 c2-nh-os 69.270 112.930 SOURCE4 6 0.3945 c2-nh-sy 78.160 121.130 SOURCE4 10 0.5133 c3-nh-c3 63.530 114.440 SOURCE4 523 2.1428 c3-nh-ca 64.560 117.770 SOURCE3 8 1.7521 c3-nh-cc 63.650 121.180 SOURCE3 1 0.0000 c3-nh-cd 64.170 119.220 SOURCE4 162 2.4515 c3-nh-cf 63.620 119.920 SOURCE4 20 1.8571 c3-nh-cz 63.010 125.510 SOURCE4 12 0.5177 c3-nh-hn 46.460 114.950 SOURCE3 19 2.4787 c3-nh-n2 67.890 112.350 SOURCE3 9 4.0058 c3-nh-n 67.100 111.710 SOURCE4 6 2.4251 c3-nh-na 66.920 112.430 SOURCE4 8 1.4219 c3-nh-p2 60.930 123.350 SOURCE3 1 0.0000 c3-nh-sy 78.350 116.120 SOURCE4 13 1.2830 ca-nh-ca 64.340 127.460 SOURCE3 2 0.0002 ca-nh-cc 63.730 129.910 SOURCE4 29 1.3269 ca-nh-cd 63.880 129.310 SOURCE4 9 1.5610 ca-nh-cl 62.010 113.150 SOURCE3 1 0.0000 ca-nh-cx 63.110 123.630 SOURCE4 36 0.5899 ca-nh-f 67.900 106.090 SOURCE3 3 1.0660 ca-nh-hn 49.080 116.130 SOURCE4 1780 1.2853 ca-nh-i 55.550 117.830 SOURCE3 1 0.0000 ca-nh-n1 69.370 117.130 HF/6-31G* 1 ca-nh-n2 67.820 121.110 SOURCE4 19 0.9700 ca-nh-n3 68.180 114.210 SOURCE3 6 2.2412 ca-nh-n4 68.560 108.940 SOURCE3 5 0.6562 ca-nh-n 68.070 116.150 SOURCE4 12 0.8135 ca-nh-na 68.580 114.540 SOURCE3 8 0.7807 ca-nh-nh 68.490 114.870 SOURCE3 6 2.1432 ca-nh-no 69.190 113.920 SOURCE3 4 2.9561 ca-nh-o 69.640 121.920 SOURCE3 2 3.9630 ca-nh-oh 69.150 112.800 SOURCE3 1 0.0000 ca-nh-os 69.930 110.170 SOURCE3 3 0.6448 ca-nh-p2 61.620 125.270 SOURCE3 8 5.1798 ca-nh-p3 60.110 125.700 SOURCE3 3 5.7796 ca-nh-p4 61.180 124.010 SOURCE3 3 2.5810 ca-nh-p5 61.760 125.610 SOURCE3 3 0.5287 ca-nh-s4 78.630 115.620 SOURCE3 3 0.3434 ca-nh-s6 77.920 123.530 SOURCE4 33 2.0385 ca-nh-s 75.150 122.540 SOURCE3 3 2.7001 ca-nh-sh 78.190 121.410 SOURCE3 1 0.0000 ca-nh-ss 78.160 121.500 SOURCE3 3 2.6255 ca-nh-sy 76.750 125.260 SOURCE4 41 1.7517 cc-nh-cx 63.320 122.820 SOURCE4 42 1.1841 cc-nh-hn 48.860 117.160 SOURCE3 11 2.6137 cc-nh-n2 68.230 119.660 SOURCE4 5 1.3903 cc-nh-sy 77.480 122.910 SOURCE4 23 1.2029 cd-nh-cx 62.500 126.090 SOURCE4 16 2.3269 cd-nh-hn 48.860 117.160 SOURCE3 11 2.6137 ce-nh-hn 48.340 115.620 SOURCE4 187 1.0421 ce-nh-o 66.820 129.430 SOURCE3 1 0.0000 ce-nh-sy 80.450 112.970 SOURCE4 7 1.0636 cf-nh-hn 48.620 115.620 SOURCE4 16 1.3549 cf-nh-o 67.070 129.430 SOURCE3 1 same_as_ce-nh-o cl-nh-cl 62.930 106.600 SOURCE3 1 cl-nh-hn 43.080 104.140 SOURCE3 1 0.0000 cx-nh-cx 86.530 62.020 SOURCE4 45 0.6189 cx-nh-hn 45.790 118.890 SOURCE4 8 0.1391 cz-nh-hn 48.790 121.240 SOURCE4 40 0.5682 f -nh-f 66.930 101.700 SOURCE3 1 0.0000 f -nh-hn 49.800 101.230 SOURCE3 1 0.0000 hn-nh-hn 40.050 114.850 SOURCE4 1108 2.0811 hn-nh-i 36.550 107.570 SOURCE3 1 0.0000 hn-nh-n1 52.310 110.570 HF/6-31G* 1 hn-nh-n2 50.080 118.220 SOURCE4 75 2.3319 hn-nh-n3 50.050 109.120 SOURCE3 5 2.3680 hn-nh-n4 49.690 104.400 SOURCE3 3 0.5056 hn-nh-n 50.890 107.960 SOURCE4 16 1.2025 hn-nh-na 50.950 107.910 SOURCE3 26 1.5528 hn-nh-nh 50.320 110.640 SOURCE4 8 1.3390 hn-nh-no 50.990 109.930 SOURCE4 7 0.2027 hn-nh-o 52.990 116.450 SOURCE3 2 0.6063 hn-nh-oh 51.130 106.550 SOURCE4 8 0.4590 hn-nh-os 51.510 104.760 SOURCE3 3 0.4883 hn-nh-p2 42.970 118.180 SOURCE3 21 3.6927 hn-nh-p3 41.930 116.190 SOURCE3 3 3.0539 hn-nh-p4 43.250 112.600 SOURCE3 3 0.8237 hn-nh-p5 43.730 115.260 SOURCE3 3 0.9168 hn-nh-s4 54.500 107.480 SOURCE3 3 1.3960 hn-nh-s 51.650 114.370 SOURCE3 1 0.0000 hn-nh-s6 55.730 109.980 SOURCE4 29 0.7478 hn-nh-sh 54.760 112.250 SOURCE3 1 0.0000 hn-nh-ss 54.360 113.890 SOURCE3 3 1.4030 hn-nh-sy 54.780 111.230 SOURCE4 62 1.1413 i -nh-i 59.800 115.820 SOURCE3 1 n1-nh-n1 75.130 106.710 HF/6-31G* 1 n2-nh-n2 70.760 117.500 SOURCE3 2 1.1907 n2-nh-n3 69.630 115.540 SOURCE3 1 0.0000 n2-nh-o 70.400 126.060 SOURCE3 1 0.0000 n3-nh-n3 69.520 110.980 SOURCE3 1 0.0000 n4-nh-n4 68.150 108.360 SOURCE3 1 0.0000 na-nh-na 70.140 112.010 SOURCE3 1 0.0000 hn-n -hn 39.730 117.850 SOURCE3 15 2.3694 nh-nh-nh 70.070 112.230 SOURCE3 1 0.0000 hn-n -i 36.080 117.240 SOURCE3 2 0.4435 hn-n -n2 49.620 118.330 SOURCE3 5 2.2377 hn-n -n3 48.690 117.220 SOURCE4 37 1.3737 hn-n -n4 48.900 112.680 SOURCE3 3 1.9746 hn-n -n 50.140 113.120 SOURCE3 7 3.2954 hn-n -na 50.400 113.550 SOURCE3 8 1.9324 hn-n -nc 50.760 115.240 SOURCE4 10 0.4966 hn-n -nh 49.740 113.130 SOURCE4 12 1.2125 hn-n -no 48.710 110.110 SOURCE3 1 0.0000 hn-n -o 53.830 116.320 SOURCE3 2 0.0175 n -nh-o 72.070 115.630 SOURCE3 1 hn-n -oh 50.330 110.710 SOURCE4 46 1.1278 no-nh-no 72.070 108.550 SOURCE3 1 0.0000 hn-n -os 50.520 109.820 SOURCE4 12 0.6996 hn-n -p2 41.490 118.050 SOURCE3 7 3.0564 hn-n -p3 40.240 119.630 SOURCE3 2 0.0000 hn-n -p4 41.880 115.710 SOURCE3 1 0.0000 hn-n -p5 43.060 113.200 SOURCE4 6 1.0341 hn-n -s4 52.120 112.460 SOURCE3 1 0.0000 hn-n -s 52.060 114.920 SOURCE3 2 0.0260 hn-n -s6 54.500 112.180 SOURCE4 6 0.6101 hn-n -sh 53.400 114.910 SOURCE3 1 0.0000 hn-n -ss 53.620 115.600 SOURCE3 3 0.6414 hn-n -sy 54.450 112.340 SOURCE4 38 0.6039 oh-nh-oh 72.150 106.270 SOURCE3 1 o -nh-o 72.240 128.060 SOURCE3 1 os-nh-os 72.410 105.270 SOURCE3 1 p2-nh-p2 61.230 127.330 SOURCE3 2 2.7857 p3-nh-p3 59.950 125.080 SOURCE3 1 p5-nh-p5 65.370 112.760 SOURCE3 1 s4-nh-s4 100.210 112.390 SOURCE3 1 s6-nh-s6 99.870 120.270 SOURCE3 1 sh-nh-sh 99.730 119.000 SOURCE3 1 s -nh-s 95.590 118.730 SOURCE3 1 0.0000 ss-nh-ss 99.620 119.250 SOURCE3 1 i -n -i 60.660 118.200 SOURCE3 1 0.0000 n2-n -n2 70.160 116.890 SOURCE3 1 0.0000 n3-n -n3 68.020 117.940 SOURCE3 1 0.0000 n4-n -n4 68.420 112.690 SOURCE3 1 0.0000 na-n -na 69.610 117.380 SOURCE3 1 0.0000 nc-n -nc 71.080 116.410 SOURCE3 1 0.0000 nc-n -p2 63.760 117.210 SOURCE3 1 nc-n -pc 63.550 117.210 SOURCE3 1 0.0000 nd-n -nd 70.860 116.410 SOURCE3 1 same_as_nc-n-nc nd-n -p2 63.720 117.210 SOURCE3 1 same_as_nc-n-p2 nd-n -pd 63.510 117.210 SOURCE3 1 same_as_nc-n-pc nh-n -nh 69.100 115.180 SOURCE3 1 0.0000 n -n -n 69.890 114.620 SOURCE3 1 0.0000 no-n -no 68.520 108.660 SOURCE3 1 0.0000 br-no-o 58.480 113.190 SOURCE3 2 0.0000 c1-no-o 71.340 116.630 SOURCE3 6 0.0000 c2-no-o 69.870 116.870 SOURCE3 8 0.4200 c3-no-o 66.960 116.560 SOURCE3 6 0.3959 ca-no-o 68.740 118.100 SOURCE3 10 1.1524 cc-no-o 70.340 117.520 SOURCE4 198 0.6255 cl-no-o 61.610 115.080 SOURCE3 2 0.0000 c -no-o 67.100 115.260 SOURCE3 1 hn-no-o 55.310 115.490 SOURCE3 2 0.0000 oh-n -oh 72.050 107.260 SOURCE3 1 0.0000 i -no-o 54.600 116.310 SOURCE3 2 0.0000 n1-no-o 73.780 115.000 HF/6-31G* 1 n2-no-o 65.790 115.100 SOURCE2 2 2.4000 n3-no-o 72.010 115.560 SOURCE3 6 0.6427 n4-no-o 72.870 109.000 SOURCE3 2 0.0000 na-no-o 72.240 115.490 SOURCE3 18 0.5640 nh-no-o 74.080 115.710 SOURCE3 8 0.4811 n -no-o 71.670 115.410 SOURCE3 8 0.3748 no-no-o 59.920 112.380 SOURCE3 4 0.0000 o -n -o 73.390 128.610 SOURCE3 3 1.0626 o -no-o 77.150 125.130 SOURCE4 461 0.7605 o -no-oh 74.090 114.700 SOURCE3 2 0.0000 o -no-os 73.710 114.010 SOURCE3 8 0.9778 o -no-p2 64.840 117.380 SOURCE3 20 0.8083 o -no-p3 61.420 116.780 SOURCE3 6 0.4929 o -no-p4 60.600 116.640 SOURCE3 6 0.0089 o -no-p5 61.770 116.690 SOURCE3 8 0.4507 o -no-s4 72.320 114.490 SOURCE3 6 0.5674 o -no-s6 73.140 114.390 SOURCE3 6 0.8311 o -no-s 81.060 119.810 SOURCE3 4 0.0042 o -no-sh 79.650 116.100 SOURCE3 2 0.0000 o -no-ss 78.810 115.580 SOURCE3 6 0.5860 os-n -os 72.280 106.530 SOURCE3 1 0.0000 p2-n -p2 61.200 119.620 SOURCE3 1 p3-n -p3 62.850 108.730 SOURCE3 3 0.2591 p4-n -p4 64.210 108.550 SOURCE3 1 p5-n -p5 67.920 99.990 SOURCE3 1 pc-n -pc 60.950 119.620 SOURCE3 1 0.0000 pd-n -pd 60.950 119.620 SOURCE3 1 same_as_pc-n-pc s4-n -s4 97.760 113.750 SOURCE3 1 0.0000 s6-n -s6 99.030 119.680 SOURCE3 1 0.0000 sh-n -sh 98.560 119.030 SOURCE3 1 0.0000 s -n -s 93.680 126.000 SOURCE3 1 ss-n -ss 99.420 118.490 SOURCE3 1 0.0000 br-oh-ho 42.150 101.600 SOURCE3 1 0.0000 c1-oh-ho 50.200 108.760 SOURCE3 1 0.0000 c2-oh-ho 49.910 108.980 SOURCE3 6 2.2379 c3-oh-ho 47.090 108.160 SOURCE3 42 1.3034 ca-oh-ho 48.850 109.470 SOURCE3 7 1.0405 cc-oh-ho 50.060 106.970 SOURCE4 63 1.4230 cd-oh-ho 49.840 107.160 SOURCE4 54 1.4035 ce-oh-ho 49.700 106.840 SOURCE4 23 1.5653 cf-oh-ho 50.070 107.190 SOURCE4 11 0.9954 c -oh-ho 51.190 107.370 SOURCE3 34 1.6830 cl-oh-ho 43.560 102.400 SOURCE2 1 0.0000 cx-oh-ho 49.640 106.170 SOURCE3 3 0.0644 cy-oh-ho 47.620 107.320 SOURCE4 5 0.4955 f -oh-ho 48.470 96.800 SOURCE2 1 0.0000 ho-oh-ho 41.930 104.800 SOURCE2 1 0.0000 ho-oh-i 35.670 107.980 SOURCE3 2 0.0000 ho-oh-n1 52.550 107.810 HF/6-31G* 1 ho-oh-n2 50.570 102.740 SOURCE3 9 2.1286 ho-oh-n3 50.610 102.330 SOURCE3 5 1.2591 ho-oh-n4 49.440 106.630 SOURCE3 3 0.2770 ho-oh-n 50.460 101.030 SOURCE3 6 1.4086 ho-oh-na 50.240 103.710 SOURCE3 9 1.2590 ho-oh-nh 49.970 102.420 SOURCE4 15 0.6819 ho-oh-no 50.310 102.170 SOURCE3 1 0.0000 ho-oh-o 47.260 100.870 SOURCE3 1 ho-oh-oh 49.340 98.720 SOURCE3 2 0.0000 ho-oh-os 49.580 99.690 SOURCE4 18 0.3384 ho-oh-p2 44.140 109.450 SOURCE3 8 3.3491 ho-oh-p3 42.540 110.640 SOURCE3 3 0.5191 ho-oh-p4 43.670 110.190 SOURCE3 4 0.2372 ho-oh-p5 44.150 110.140 SOURCE3 92 3.8033 ho-oh-py 44.390 110.730 SOURCE3 79 1.7835 ho-oh-s4 54.130 106.760 SOURCE4 9 0.4035 ho-oh-s 51.720 100.150 SOURCE3 2 0.0000 ho-oh-s6 57.540 109.200 SOURCE3 13 0.1856 ho-oh-sh 54.390 106.240 SOURCE3 2 0.0661 ho-oh-ss 54.540 107.060 SOURCE3 4 0.9967 ho-oh-sy 55.940 106.410 SOURCE4 33 0.3729 br-os-br 65.080 110.630 SOURCE3 1 0.0000 c1-os-c1 66.990 115.020 SOURCE3 1 0.0000 c1-os-c3 64.470 113.390 SOURCE3 1 0.0000 c2-os-c2 65.950 113.140 SOURCE3 6 2.1932 c2-os-c3 64.210 112.090 SOURCE3 7 4.1809 c2-os-ca 65.430 113.590 SOURCE3 1 0.0000 c2-os-n2 64.910 118.130 SOURCE3 1 0.0000 c2-os-na 68.210 103.850 SOURCE3 4 0.6297 c2-os-os 68.350 102.770 SOURCE3 1 0.0000 c2-os-p5 61.090 126.370 SOURCE4 7 1.7939 c2-os-ss 79.830 108.130 SOURCE3 1 0.0000 c3-os-c3 62.390 112.450 SOURCE4 1293 1.6468 c3-os-ca 62.270 117.970 SOURCE4 2495 1.4576 c3-os-cc 62.430 117.580 SOURCE4 118 1.0660 c3-os-cd 62.560 117.110 SOURCE4 130 1.0230 c3-os-ce 62.850 115.700 SOURCE4 31 2.2296 c3-os-cf 62.540 117.850 SOURCE4 6 1.2514 c3-os-cl 60.430 110.500 SOURCE2 1 0.0000 c3-os-cy 61.670 115.650 SOURCE4 5 0.2390 c3-os-i 54.880 113.700 SOURCE3 1 0.0000 c3-os-n1 66.310 113.500 HF/6-31G* 1 c3-os-n2 65.920 108.120 SOURCE3 7 0.3048 c3-os-n3 64.520 110.280 SOURCE4 14 1.9026 c3-os-n4 64.880 110.500 SOURCE3 3 0.5426 c3-os-n 65.400 109.520 SOURCE4 14 0.6827 c3-os-na 64.540 109.910 SOURCE3 9 1.8268 c3-os-nc 64.800 112.730 SOURCE3 2 1.0358 c3-os-nd 64.800 112.730 SOURCE3 2 same_as_c3-os-nc c3-os-nh 65.220 109.690 SOURCE4 8 0.1662 c3-os-no 63.890 113.800 SOURCE4 42 0.2726 c3-os-o 65.620 103.000 SOURCE3 1 0.0000 c3-os-oh 65.240 107.970 SOURCE4 11 0.4333 c3-os-os 65.890 105.010 SOURCE3 7 0.6328 c3-os-p2 63.400 115.470 SOURCE3 8 2.6374 c3-os-p3 60.450 115.970 SOURCE3 3 0.3597 c3-os-p4 61.300 117.480 SOURCE3 4 0.3850 c3-os-p5 62.000 118.000 SOURCE3 31 1.2882 c3-os-py 61.690 117.800 SOURCE3 16 0.9654 c3-os-s4 77.610 111.500 SOURCE3 6 1.4240 c3-os-s6 80.000 115.790 SOURCE4 60 1.2588 c3-os-s 75.020 109.550 SOURCE3 1 0.0000 c3-os-sh 78.050 112.820 SOURCE3 1 0.0000 c3-os-ss 76.870 113.190 SOURCE3 3 0.2455 ca-os-ca 63.310 119.950 SOURCE4 107 1.6535 ca-os-cc 67.320 106.320 SOURCE4 56 2.1614 ca-os-cd 66.250 109.770 SOURCE3 6 5.0326 ca-os-n3 65.390 112.190 SOURCE3 1 0.0000 ca-os-na 66.470 108.240 SOURCE3 1 0.0000 ca-os-nc 66.090 113.680 SOURCE3 2 ca-os-nd 66.090 113.680 SOURCE3 2 ca-os-p5 61.600 123.420 SOURCE4 54 1.1358 ca-os-s6 80.940 116.970 SOURCE4 15 0.9514 c -os-c2 64.910 118.020 SOURCE4 7 0.3666 c -os-c3 63.630 115.140 SOURCE3 17 1.8967 c -os-c 64.540 120.640 SOURCE4 7 1.5114 c -os-ca 63.750 120.870 SOURCE4 257 1.7209 c -os-cc 64.150 119.620 SOURCE3 5 6.0675 cc-os-cc 67.250 106.760 SOURCE4 192 0.6652 cc-os-cd 63.800 118.620 SOURCE4 14 1.9764 c -os-cd 64.150 119.620 SOURCE3 5 6.0675 cc-os-na 65.510 111.660 SOURCE3 28 4.1343 cc-os-nc 68.120 107.230 SOURCE3 6 2.7507 cc-os-os 66.270 108.470 SOURCE3 2 0.0000 cc-os-ss 75.750 119.590 SOURCE3 1 0.0000 c -os-cy 71.750 91.100 SOURCE3 2 0.0155 cd-os-cd 67.350 106.450 SOURCE4 60 0.9115 cd-os-na 65.510 111.660 SOURCE3 28 4.1343 cd-os-nd 68.120 107.230 SOURCE3 6 2.7507 cd-os-os 66.270 108.470 SOURCE3 2 same_as_cc-os-os cd-os-ss 75.750 119.590 SOURCE3 1 same_as_cc-os-ss cl-os-cl 60.450 110.760 SOURCE3 2 0.0000 c -os-n2 66.950 112.080 SOURCE4 6 0.1154 c -os-n 66.830 112.100 SOURCE4 6 0.6163 c -os-oh 66.500 110.500 SOURCE3 1 0.0000 c -os-os 66.250 110.280 SOURCE4 10 1.3612 c -os-p5 62.330 122.100 SOURCE4 5 0.5870 c -os-sy 78.280 113.490 SOURCE3 1 0.0000 cx-os-cx 85.270 61.820 SOURCE4 107 0.1793 cx-os-n 88.980 59.990 SOURCE3 1 0.0000 cx-os-os 90.380 56.520 SOURCE3 2 0.0000 cy-os-cy 68.810 93.400 SOURCE2 2 1.4000 f -os-f 63.940 103.300 SOURCE2 1 0.0000 f -os-os 63.940 109.500 SOURCE2 1 0.0000 i -os-i 58.060 115.670 SOURCE3 1 0.0000 n1-os-n1 70.280 117.790 HF/6-31G* 1 n2-os-n2 68.760 106.830 SOURCE3 1 0.0000 n2-os-s6 84.320 111.300 SOURCE4 7 0.5651 n3-os-n3 67.760 104.880 SOURCE3 1 0.0000 n4-os-n4 65.660 114.680 SOURCE3 1 0.0000 na-os-na 66.100 109.590 SOURCE3 1 0.0000 na-os-ss 81.940 104.340 SOURCE3 1 0.0000 nc-os-nc 68.170 110.400 SOURCE2 1 0.0000 nc-os-ss 80.210 110.970 SOURCE3 1 0.0000 nd-os-nd 68.170 110.400 SOURCE2 1 same_as_nc-os-nc nd-os-ss 80.210 110.970 SOURCE3 1 same_as_nc-os-ss nh-os-nh 67.810 108.290 SOURCE3 1 0.0000 n -os-n 68.080 108.310 SOURCE3 1 0.0000 no-os-no 66.400 111.860 SOURCE3 1 0.0000 n -os-s6 83.370 113.620 SOURCE4 5 0.0928 o -os-o 62.760 114.680 SOURCE3 1 0.0000 p2-os-p2 64.670 120.020 SOURCE3 1 0.0000 p2-os-p5 67.590 107.860 SOURCE3 1 0.0000 p3-os-p3 60.040 121.220 SOURCE3 1 0.0000 p3-os-py 65.620 105.580 SOURCE3 1 0.0000 p5-os-p5 61.920 126.250 SOURCE3 1 0.0000 s4-os-s4 99.450 111.630 SOURCE3 1 0.0000 s6-os-s6 103.740 119.070 SOURCE3 2 0.4318 sh-os-sh 97.950 118.950 SOURCE3 1 0.0000 s -os-s 91.270 118.080 SOURCE3 1 0.0000 ss-os-ss 97.420 115.640 SOURCE3 1 0.0000 br-p2-br 65.020 108.600 SOURCE3 1 br-p2-c2 63.020 102.320 SOURCE3 2 0.0146 br-p2-n2 64.590 103.330 SOURCE3 1 0.0000 br-p2-o 63.020 110.870 SOURCE3 1 0.0000 br-p2-p2 63.350 115.460 SOURCE3 4 7.8622 br-p2-s 82.100 110.520 SOURCE3 1 0.0000 c1-p2-c1 62.650 99.040 SOURCE3 1 c1-p2-c2 63.650 101.290 SOURCE3 1 c1-p2-n2 66.100 101.790 SOURCE3 1 c1-p2-o 66.040 107.620 SOURCE3 1 c1-p2-p2 67.310 99.540 SOURCE3 1 c1-p2-s 82.930 105.900 SOURCE3 1 c2-p2-c2 64.650 104.500 SOURCE3 1 c2-p2-c3 61.690 101.900 SOURCE3 4 0.1132 c2-p2-ca 61.990 101.950 SOURCE3 1 c2-p2-cl 61.200 102.720 SOURCE3 2 0.0000 c2-p2-f 66.480 103.470 SOURCE3 2 0.0136 c2-p2-hp 48.160 97.190 SOURCE3 3 0.0216 c2-p2-i 54.100 101.940 SOURCE3 2 0.0368 c2-p2-n2 69.040 99.880 SOURCE3 1 c2-p2-n3 67.110 101.800 SOURCE3 1 c2-p2-n4 62.450 98.260 SOURCE3 6 0.1522 c2-p2-n 65.340 103.280 SOURCE3 4 3.3113 c2-p2-na 64.790 103.990 SOURCE3 8 1.6834 c2-p2-nh 65.840 105.170 SOURCE3 8 0.8263 c2-p2-no 66.990 97.970 SOURCE3 3 0.4175 c2-p2-o 66.350 115.160 SOURCE3 1 c2-p2-oh 67.930 102.890 SOURCE3 3 0.8191 c2-p2-os 69.280 102.120 SOURCE3 4 0.8783 c2-p2-p2 69.100 99.560 SOURCE3 1 c2-p2-p3 60.750 99.270 SOURCE3 4 1.1590 c2-p2-p4 60.850 96.940 SOURCE3 1 c2-p2-p5 60.620 97.610 SOURCE3 1 c2-p2-s4 77.420 95.150 SOURCE3 1 c2-p2-s6 77.560 95.510 SOURCE3 1 c2-p2-s 85.340 105.530 SOURCE3 1 c2-p2-sh 81.290 101.490 SOURCE3 3 0.0057 c2-p2-ss 81.300 101.810 SOURCE3 4 0.5883 c3-p2-c3 59.710 99.300 SOURCE3 1 c3-p2-n2 64.420 100.820 SOURCE3 1 0.0000 c3-p2-o 64.090 106.720 SOURCE3 1 0.0000 c3-p2-os 65.020 101.340 SOURCE3 1 0.0000 c3-p2-p2 65.390 100.480 SOURCE3 1 0.0000 c3-p2-s 80.980 105.680 SOURCE3 1 0.0000 ca-p2-ca 60.070 99.700 SOURCE3 1 ca-p2-n2 64.770 100.820 SOURCE3 1 ca-p2-n 66.610 89.970 SOURCE3 1 ca-p2-na 66.630 89.210 SOURCE3 1 ca-p2-o 64.430 106.880 SOURCE3 1 ca-p2-s 80.490 107.930 SOURCE3 1 c -p2-c2 62.160 97.300 SOURCE3 1 c -p2-c 61.190 90.100 SOURCE3 1 ce-p2-o 64.940 107.440 SOURCE3 1 ce-p2-s 82.030 105.540 SOURCE3 1 cf-p2-o 64.940 107.440 SOURCE3 1 same_as_ce-p2-o cf-p2-s 82.030 105.540 SOURCE3 1 same_as_ce-p2-s cl-p2-cl 59.120 108.700 SOURCE3 1 cl-p2-n2 63.020 103.380 SOURCE3 1 0.0000 cl-p2-o 61.870 110.570 SOURCE3 1 0.0000 cl-p2-p2 64.880 103.110 SOURCE3 1 0.0000 cl-p2-s 79.650 110.110 SOURCE3 1 0.0000 f -p2-f 67.450 107.100 SOURCE3 1 f -p2-n2 69.660 103.570 SOURCE3 1 0.0000 f -p2-o 70.010 110.610 SOURCE3 1 0.0000 f -p2-p2 68.870 103.480 SOURCE3 1 0.0000 f -p2-s 83.240 114.710 SOURCE3 2 5.2794 hp-p2-hp 36.510 98.760 SOURCE3 1 hp-p2-n1 49.670 95.180 SOURCE3 2 1.5708 hp-p2-n2 51.270 95.540 SOURCE3 19 4.7352 hp-p2-ne 51.040 100.100 SOURCE3 14 6.1290 hp-p2-nf 51.040 100.100 SOURCE3 14 same_as_hp-p2-ne hp-p2-o 51.210 105.580 SOURCE3 1 0.0000 hp-p2-p2 48.180 101.880 SOURCE3 27 12.9535 hp-p2-p4 41.290 94.510 SOURCE3 1 0.0000 hp-p2-p5 42.510 89.070 SOURCE3 1 0.0000 hp-p2-pe 47.430 97.250 SOURCE3 16 8.8916 hp-p2-pf 47.430 97.250 SOURCE3 16 same_as_hp-p2-pe hp-p2-s4 53.260 89.990 SOURCE3 1 0.0000 hp-p2-s 61.200 102.520 SOURCE3 1 0.0000 hp-p2-s6 54.080 88.130 SOURCE3 1 0.0000 i -p2-i 57.140 104.160 SOURCE3 1 i -p2-n2 55.340 101.770 SOURCE3 1 0.0000 i -p2-o 53.280 109.510 SOURCE3 1 0.0000 i -p2-p2 58.360 102.630 SOURCE3 1 0.0000 i -p2-s 71.170 110.600 SOURCE3 1 0.0000 n1-p2-n1 74.350 86.220 HF/6-31G* 1 n2-p2-n2 72.910 98.000 SOURCE3 1 n2-p2-n3 70.540 100.420 SOURCE3 1 n2-p2-n4 66.370 93.420 SOURCE3 1 0.0000 n2-p2-na 68.130 102.030 SOURCE3 1 0.0000 n2-p2-nh 69.830 101.870 SOURCE3 2 0.8491 n2-p2-no 69.740 98.120 SOURCE3 1 0.0000 n2-p2-o 69.560 115.340 SOURCE3 1 n2-p2-oh 68.760 109.720 SOURCE3 1 0.0000 n2-p2-os 72.480 102.290 SOURCE3 1 0.0000 n2-p2-p3 62.580 99.510 SOURCE3 1 0.0000 n2-p2-p4 61.230 101.730 SOURCE3 1 n2-p2-p5 63.780 93.680 SOURCE3 1 n2-p2-s4 78.670 97.830 SOURCE3 1 n2-p2-s6 78.860 98.140 SOURCE3 1 n2-p2-s 85.870 112.940 SOURCE3 1 n2-p2-sh 84.460 100.820 SOURCE3 1 0.0000 n2-p2-ss 84.230 101.760 SOURCE3 1 0.0000 n3-p2-n3 67.280 106.300 SOURCE3 1 n3-p2-o 70.570 106.830 SOURCE3 1 n3-p2-p2 70.440 100.580 SOURCE3 1 n3-p2-s 87.340 105.750 SOURCE3 1 n4-p2-n4 63.300 88.800 SOURCE3 1 n4-p2-o 65.000 101.360 SOURCE3 1 0.0000 n4-p2-p2 66.570 96.530 SOURCE3 1 0.0000 n4-p2-s 81.040 104.980 SOURCE3 1 0.0000 na-p2-na 64.300 106.100 SOURCE3 1 na-p2-o 68.270 107.460 SOURCE3 1 0.0000 na-p2-s 84.570 108.150 SOURCE3 1 0.0000 ne-p2-o 73.070 107.710 SOURCE3 1 ne-p2-s 89.700 105.500 SOURCE3 1 nf-p2-o 73.070 107.710 SOURCE3 1 same_as_ne-p2-o nf-p2-s 89.700 105.500 SOURCE3 1 same_as_ne-p2-s nh-p2-nh 67.650 104.000 SOURCE3 1 nh-p2-o 69.920 108.110 SOURCE3 2 0.6773 nh-p2-p2 67.910 107.730 SOURCE3 3 3.1678 nh-p2-s 85.580 109.620 SOURCE3 2 1.7725 n -p2-n2 69.610 98.850 SOURCE3 1 0.0000 n -p2-o 69.470 105.080 SOURCE3 1 0.0000 no-p2-no 67.260 98.200 SOURCE3 1 no-p2-o 69.400 104.870 SOURCE3 1 0.0000 no-p2-p2 66.610 108.570 SOURCE3 3 8.2121 no-p2-s 84.470 109.060 SOURCE3 2 5.4074 n -p2-p2 68.780 102.120 SOURCE3 1 0.0000 n -p2-s 83.340 112.340 SOURCE3 1 0.0000 oh-p2-oh 71.860 100.100 SOURCE3 1 oh-p2-p2 69.090 107.820 SOURCE3 2 2.6708 oh-p2-s 87.090 109.750 SOURCE3 1 0.0000 o -p2-o 70.950 119.960 SOURCE3 1 o -p2-oh 70.850 110.460 SOURCE3 1 0.0000 o -p2-os 72.860 108.810 SOURCE3 1 0.0000 o -p2-p2 68.910 114.230 SOURCE3 1 o -p2-p3 61.190 106.690 SOURCE3 1 0.0000 o -p2-p4 61.150 104.370 SOURCE3 1 o -p2-p5 61.090 104.490 SOURCE3 1 o -p2-pe 59.000 145.960 SOURCE3 1 o -p2-pf 59.000 145.960 SOURCE3 1 same_as_o-p2-pe o -p2-s4 76.220 106.590 SOURCE3 1 o -p2-s6 77.110 105.040 SOURCE3 1 o -p2-s 86.500 117.420 SOURCE3 1 o -p2-sh 82.540 109.600 SOURCE3 1 0.0000 os-p2-os 75.140 98.300 SOURCE3 1 os-p2-p2 72.150 101.460 SOURCE3 1 0.0000 o -p2-ss 82.710 109.600 SOURCE3 1 0.0000 os-p2-s 88.770 108.470 SOURCE3 3 1.7065 p2-p2-n2 72.700 97.400 SOURCE3 1 p2-p2-p3 63.950 101.730 SOURCE3 1 0.0000 p2-p2-p4 63.280 101.980 SOURCE3 1 p2-p2-p5 64.100 99.330 SOURCE3 1 p2-p2-s4 82.350 95.730 SOURCE3 1 p2-p2-s6 82.540 95.950 SOURCE3 1 p2-p2-s 87.130 111.280 SOURCE3 1 p2-p2-sh 81.160 113.940 SOURCE3 3 8.5009 p3-p2-p3 59.740 101.000 SOURCE3 1 p3-p2-s 76.850 113.280 SOURCE3 2 6.7035 p4-p2-s 79.510 103.890 SOURCE3 1 p5-p2-p5 62.680 89.400 SOURCE3 1 p5-p2-s 80.520 101.210 SOURCE3 1 pe-p2-s 87.030 106.350 SOURCE3 1 pf-p2-s 87.030 106.350 SOURCE3 1 same_as_pe-p2-s s4-p2-s4 102.320 85.300 SOURCE3 1 s6-p2-s6 95.800 98.200 SOURCE3 1 sh-p2-sh 105.800 98.500 SOURCE3 1 s -p2-s 113.120 106.600 SOURCE3 1 s -p2-s4 99.570 105.290 SOURCE3 1 s -p2-s6 99.150 106.930 SOURCE3 1 s -p2-sh 104.500 110.730 SOURCE3 2 0.0232 s -p2-ss 103.090 114.140 SOURCE3 4 5.9223 ss-p2-ss 106.390 97.900 SOURCE3 1 br-p3-br 65.960 103.540 SOURCE3 1 0.0000 br-p3-hp 43.060 96.360 SOURCE3 4 0.6701 c1-p3-c1 61.500 100.500 SOURCE3 1 0.0000 c1-p3-f 65.100 96.900 SOURCE2 1 0.0000 c1-p3-hp 44.980 97.670 SOURCE3 2 0.0000 c2-p3-c2 59.650 101.770 SOURCE3 3 0.0000 c2-p3-hp 44.060 97.850 SOURCE3 4 0.0000 c3-p3-c3 59.950 99.660 SOURCE3 40 0.9854 c3-p3-ca 59.600 101.940 SOURCE3 2 0.0000 c3-p3-cl 61.420 99.890 SOURCE3 1 0.0000 c3-p3-f 63.510 97.800 SOURCE2 1 0.0000 c3-p3-hp 43.910 97.660 SOURCE3 9 0.4096 c3-p3-n2 63.720 96.550 SOURCE3 2 0.0000 c3-p3-n3 62.780 101.180 SOURCE3 10 2.2338 c3-p3-n4 61.660 96.940 SOURCE3 6 0.4815 c3-p3-n 61.970 101.770 SOURCE3 12 2.4449 c3-p3-na 62.590 100.170 SOURCE3 4 0.0554 c3-p3-nh 61.770 104.500 SOURCE3 2 0.0000 c3-p3-no 62.270 96.980 SOURCE3 2 0.0000 c3-p3-o 62.860 111.670 SOURCE3 28 5.3387 c3-p3-oh 64.890 98.210 SOURCE3 2 0.0000 c3-p3-os 64.330 99.530 SOURCE3 3 1.7678 c3-p3-p3 57.790 100.310 SOURCE3 18 2.1836 c3-p3-p5 57.640 100.900 SOURCE3 10 2.7070 c3-p3-s4 76.740 98.880 SOURCE3 8 6.2235 c3-p3-s6 76.100 101.180 SOURCE3 12 6.4536 c3-p3-sh 75.720 98.710 SOURCE3 2 0.0000 c3-p3-ss 75.730 99.370 SOURCE3 2 0.0000 ca-p3-ca 60.550 99.860 SOURCE3 1 0.0000 ca-p3-hp 44.340 97.500 SOURCE3 2 0.0000 c -p3-c3 60.100 97.060 SOURCE3 3 1.1490 c -p3-c 58.350 100.900 SOURCE3 1 0.0000 c -p3-hp 43.390 96.550 SOURCE3 6 0.5223 cl-p3-cl 62.670 102.820 SOURCE3 1 0.0000 cl-p3-f 63.640 99.200 SOURCE2 1 0.0000 cl-p3-hp 44.110 96.300 SOURCE3 3 0.6203 c -p3-os 70.240 81.320 SOURCE3 1 0.0000 cx-p3-hp 44.010 95.200 SOURCE2 1 0.0000 f -p3-f 68.840 97.400 SOURCE2 8 1.6636 f -p3-hp 48.850 96.410 SOURCE3 2 0.0000 f -p3-n3 66.890 100.600 SOURCE2 1 0.0000 f -p3-os 67.790 102.200 SOURCE2 1 0.0000 f -p3-p3 59.520 97.200 SOURCE2 1 0.0000 hp-p3-hp 35.200 95.520 SOURCE3 44 2.4200 hp-p3-i 37.430 96.190 SOURCE3 4 0.6454 hp-p3-n1 49.970 92.980 HF/6-31G* 1 hp-p3-n2 46.470 98.280 SOURCE3 10 1.8860 hp-p3-n3 48.110 94.460 SOURCE3 2 0.0000 hp-p3-n4 45.300 93.210 SOURCE3 2 0.0000 hp-p3-n 47.100 95.150 SOURCE3 2 0.0000 hp-p3-na 46.750 97.270 SOURCE3 12 0.9318 hp-p3-nh 48.200 94.100 SOURCE3 2 0.0000 hp-p3-no 46.080 93.060 SOURCE3 2 0.0000 hp-p3-o 51.150 101.020 SOURCE3 2 0.0000 hp-p3-oh 49.120 95.950 SOURCE3 2 0.0000 hp-p3-os 48.580 97.350 SOURCE3 6 2.8326 hp-p3-p2 40.920 99.110 SOURCE3 16 4.3022 hp-p3-p3 40.500 95.520 SOURCE3 4 0.0844 hp-p3-p4 40.370 95.950 SOURCE3 6 0.0489 hp-p3-p5 40.510 95.540 SOURCE3 2 0.0000 hp-p3-s4 54.390 95.490 SOURCE3 2 0.0000 hp-p3-s6 55.380 92.950 SOURCE3 2 0.0000 hp-p3-sh 53.620 94.210 SOURCE3 2 0.0000 hp-p3-ss 53.780 94.610 SOURCE3 2 0.0000 i -p3-i 58.550 105.250 SOURCE3 1 0.0000 n1-p3-n1 73.380 90.440 HF/6-31G* 1 n2-p3-n2 64.560 103.460 SOURCE3 1 0.0000 n3-p3-n3 62.770 113.800 SOURCE3 1 0.0000 n3-p3-o 68.780 107.100 SOURCE3 4 0.0000 n3-p3-oh 68.930 98.360 SOURCE3 1 n4-p3-n4 61.460 100.530 SOURCE3 1 0.0000 na-p3-na 63.790 106.220 SOURCE3 1 nh-p3-nh 64.100 109.110 SOURCE3 1 0.0000 n -p3-n 64.000 104.580 SOURCE3 1 n -p3-o 68.400 104.990 SOURCE3 4 0.0000 no-p3-no 63.350 98.330 SOURCE3 1 0.0000 oh-p3-oh 68.360 104.480 SOURCE3 1 0.0000 o -p3-o 69.980 122.180 SOURCE3 2 7.8556 o -p3-p3 56.940 116.740 SOURCE3 14 0.7525 o -p3-p5 59.320 107.620 SOURCE3 4 0.0000 o -p3-s4 78.140 110.700 SOURCE3 4 0.7259 o -p3-s6 79.950 106.660 SOURCE3 6 3.4017 os-p3-os 67.300 106.650 SOURCE3 1 0.0000 p2-p3-p2 58.990 103.580 SOURCE3 1 0.0000 p3-p3-p3 56.870 105.310 SOURCE3 4 3.5864 p4-p3-p4 58.570 99.090 SOURCE3 1 p5-p3-p5 58.650 99.100 SOURCE3 1 0.0000 s4-p3-s4 100.040 98.260 SOURCE3 1 0.0000 s6-p3-s6 100.770 97.780 SOURCE3 1 0.0000 sh-p3-sh 93.590 107.580 SOURCE3 1 0.0000 s -p3-s 87.250 131.320 SOURCE3 1 ss-p3-ss 93.360 109.240 SOURCE3 1 0.0000 br-p4-br 65.640 110.410 SOURCE3 1 br-p4-o 60.420 124.800 SOURCE3 1 c2-p4-c2 59.340 104.210 SOURCE3 1 c2-p4-hp 44.230 99.500 SOURCE3 2 0.0000 c2-p4-o 63.010 113.590 SOURCE3 1 c3-p4-c3 59.460 102.550 SOURCE3 4 0.0192 c3-p4-n2 62.470 103.170 SOURCE3 1 c3-p4-n3 63.130 102.370 SOURCE3 1 0.0000 c3-p4-n4 60.000 99.570 SOURCE3 1 0.0000 c3-p4-n 62.290 103.260 SOURCE3 1 0.0000 c3-p4-na 60.600 117.670 SOURCE3 5 19.0404 c3-p4-nh 62.860 102.790 SOURCE3 1 0.0000 c3-p4-no 61.120 99.800 SOURCE3 3 0.2151 c3-p4-o 61.960 116.440 SOURCE3 25 2.6494 c3-p4-oh 65.550 98.560 SOURCE3 2 0.4558 c3-p4-os 65.800 98.010 SOURCE3 2 0.0931 c3-p4-p2 56.110 109.270 SOURCE3 1 c3-p4-p3 56.940 103.530 SOURCE3 1 0.0000 c3-p4-p4 60.790 102.120 SOURCE3 1 c3-p4-p5 56.380 104.150 SOURCE3 1 c3-p4-sh 75.720 100.170 SOURCE3 2 0.0815 c3-p4-ss 75.600 101.190 SOURCE3 1 ca-p4-ca 58.870 107.770 SOURCE3 1 ca-p4-o 63.970 111.640 SOURCE3 1 cl-p4-cl 62.460 103.510 SOURCE3 1 0.0000 cl-p4-o 61.910 116.530 SOURCE3 2 0.0000 hp-p4-hp 36.070 99.210 SOURCE3 4 6.4572 hp-p4-n1 48.330 99.910 HF/6-31G* 1 hp-p4-o 50.250 109.350 SOURCE3 6 10.8284 hp-p4-p3 39.650 98.960 SOURCE3 4 0.0000 hp-p4-s 49.200 110.240 SOURCE3 4 4.1081 i -p4-i 61.590 113.220 SOURCE3 2 6.7916 i -p4-o 60.270 110.220 SOURCE3 4 9.7726 n1-p4-n1 68.740 100.610 HF/6-31G* 1 n1-p4-o 67.970 114.590 HF/6-31G* 1 n2-p4-n2 66.360 102.540 SOURCE3 1 n2-p4-o 65.230 120.280 SOURCE3 1 n3-p4-o 67.920 113.270 SOURCE3 1 0.0000 n4-p4-o 63.230 107.610 SOURCE3 1 0.0000 na-p4-o 72.190 110.600 SOURCE3 5 1.3133 nh-p4-nh 69.560 95.300 SOURCE3 1 0.0000 nh-p4-o 66.920 115.860 SOURCE3 3 3.2712 n -p4-o 65.600 117.990 SOURCE3 1 0.0000 no-p4-o 63.000 114.690 SOURCE3 3 0.1070 oh-p4-oh 72.990 95.710 SOURCE3 1 0.0000 o -p4-o 72.010 117.220 SOURCE3 6 2.7792 o -p4-oh 68.540 117.390 SOURCE3 4 1.0083 o -p4-os 68.880 116.670 SOURCE3 4 0.6923 o -p4-p2 56.720 121.350 SOURCE3 1 o -p4-p3 57.580 114.000 SOURCE3 3 0.6663 o -p4-p4 61.640 116.430 SOURCE3 1 o -p4-p5 58.150 109.760 SOURCE3 1 o -p4-s4 72.350 112.190 SOURCE3 1 o -p4-s6 71.250 113.890 SOURCE3 1 o -p4-s 75.540 112.780 SOURCE3 2 0.0000 o -p4-sh 74.810 118.090 SOURCE3 1 os-p4-os 71.510 100.340 SOURCE3 1 0.0000 o -p4-ss 75.800 116.140 SOURCE3 4 1.0636 p2-p4-p2 56.350 110.710 SOURCE3 1 p3-p4-p3 54.380 114.980 SOURCE3 1 0.0000 p4-p4-p4 61.300 107.380 SOURCE3 1 p5-p4-p5 55.630 107.780 SOURCE3 1 s4-p4-s4 93.720 96.240 SOURCE3 1 s6-p4-s6 90.160 102.360 SOURCE3 1 sh-p4-sh 98.440 98.810 SOURCE3 1 0.0000 s -p4-s 93.540 106.300 SOURCE3 2 25.0119 ss-p4-ss 96.270 104.410 SOURCE3 1 0.0000 br-p5-br 67.070 103.380 SOURCE3 1 0.0000 br-p5-o 62.390 114.650 SOURCE3 3 1.0910 br-p5-oh 65.360 102.920 SOURCE3 4 0.5468 c1-p5-c1 62.070 102.890 SOURCE3 1 0.0000 c1-p5-o 64.450 115.770 SOURCE3 2 0.0000 c1-p5-oh 66.220 102.790 SOURCE3 2 0.0000 c2-p5-c2 57.300 106.560 SOURCE3 1 c2-p5-o 63.330 109.240 SOURCE4 7 2.2628 c2-p5-oh 64.000 101.690 SOURCE3 1 c2-p5-os 63.780 103.340 SOURCE3 1 c3-p5-c3 59.060 106.230 SOURCE3 14 2.6389 c3-p5-hp 43.230 103.620 SOURCE4 7 1.1616 c3-p5-n3 63.940 102.760 SOURCE3 1 0.0000 c3-p5-o 63.790 112.500 SOURCE3 23 4.4203 c3-p5-oh 65.260 101.560 SOURCE3 17 2.1803 c3-p5-os 65.840 100.770 SOURCE4 51 2.0928 c3-p5-p4 55.960 106.270 SOURCE3 1 c3-p5-s 75.870 113.400 SOURCE3 4 2.0067 c3-p5-ss 74.660 103.760 SOURCE3 1 0.0000 ca-p5-ca 59.290 107.530 SOURCE3 1 ca-p5-o 63.850 113.980 SOURCE3 1 ca-p5-oh 65.600 101.770 SOURCE3 1 ca-p5-os 65.310 103.750 SOURCE3 1 c -p5-c 57.470 104.160 SOURCE3 1 cl-p5-cl 62.400 103.700 SOURCE2 1 0.0000 cl-p5-o 62.360 115.320 SOURCE3 2 0.0000 cl-p5-oh 65.050 102.440 SOURCE3 2 0.0000 c -p5-o 63.510 107.190 SOURCE4 16 0.5711 c -p5-oh 63.500 102.120 SOURCE3 1 f -p5-f 67.910 99.960 SOURCE2 4 0.9197 f -p5-o 69.070 112.030 SOURCE4 7 0.5178 f -p5-oh 69.260 101.980 SOURCE3 2 0.0000 f -p5-os 69.530 102.700 SOURCE4 5 0.1524 f -p5-s 77.040 117.400 SOURCE2 1 0.0000 hp-p5-hp 34.260 101.090 SOURCE3 4 1.3036 hp-p5-n1 49.690 101.320 HF/6-31G* 1 hp-p5-o 48.280 116.580 SOURCE3 7 1.3282 hp-p5-oh 48.850 101.450 SOURCE3 5 0.9084 hp-p5-s 52.540 119.200 SOURCE2 1 0.0000 i -p5-i 57.350 107.170 SOURCE3 1 0.0000 i -p5-o 52.720 115.930 SOURCE3 3 0.0415 i -p5-oh 56.650 102.260 SOURCE3 4 1.9577 n1-p5-n1 73.170 101.550 HF/6-31G* 1 n1-p5-o 71.450 113.780 HF/6-31G* 1 n2-p5-n2 70.250 106.340 SOURCE3 1 n2-p5-o 70.800 113.530 SOURCE3 1 n2-p5-oh 71.420 102.400 SOURCE3 1 n3-p5-n3 68.510 103.370 SOURCE4 47 2.1009 n3-p5-nh 68.130 104.020 SOURCE4 5 1.8740 n3-p5-o 68.760 114.640 SOURCE4 76 2.2728 n3-p5-oh 69.420 104.180 SOURCE3 6 0.4373 n3-p5-os 70.640 101.940 SOURCE4 34 2.3553 n3-p5-s 78.990 117.120 SOURCE4 7 0.7109 n4-p5-n4 62.620 102.200 SOURCE3 1 0.0000 n4-p5-o 65.690 109.780 SOURCE3 5 2.7519 n4-p5-oh 67.490 98.480 SOURCE3 6 0.4104 n4-p5-os 69.210 94.550 SOURCE3 2 0.0000 na-p5-na 64.830 108.570 SOURCE3 1 0.0000 na-p5-o 67.730 113.430 SOURCE3 11 0.8968 na-p5-oh 68.960 102.070 SOURCE3 16 1.4144 na-p5-os 69.040 103.060 SOURCE3 4 0.7463 nh-p5-nh 69.500 99.510 SOURCE3 1 0.0000 nh-p5-o 67.300 118.910 SOURCE3 3 1.3237 nh-p5-oh 69.360 103.810 SOURCE3 2 0.0000 nh-p5-os 70.950 100.510 SOURCE3 2 0.0000 n -p5-n3 67.330 104.110 SOURCE4 11 1.4088 n -p5-n 66.800 103.090 SOURCE3 1 0.0000 n -p5-o 69.370 108.730 SOURCE4 5 0.2571 n -p5-oh 68.990 102.440 SOURCE3 4 0.0999 no-p5-no 64.570 95.680 SOURCE3 1 0.0000 no-p5-o 64.720 112.750 SOURCE3 4 3.3684 no-p5-oh 66.430 101.350 SOURCE3 2 0.0000 no-p5-os 66.640 101.700 SOURCE3 4 0.0565 n -p5-os 70.090 100.480 SOURCE3 2 0.0000 oh-p5-oh 71.250 102.450 SOURCE3 39 2.4223 oh-p5-os 71.770 102.370 SOURCE3 8 1.5063 oh-p5-p2 60.920 103.530 SOURCE3 1 oh-p5-p3 60.040 103.830 SOURCE3 13 0.4303 oh-p5-p4 60.070 101.790 SOURCE3 1 oh-p5-p5 64.950 100.450 SOURCE3 1 oh-p5-s4 81.520 103.240 SOURCE3 1 oh-p5-s6 82.230 101.480 SOURCE3 1 oh-p5-s 85.370 102.880 SOURCE3 3 1.6044 oh-p5-sh 80.940 101.410 SOURCE3 2 0.0000 oh-p5-ss 78.780 104.330 SOURCE3 6 2.0112 o -p5-o 73.530 115.800 SOURCE3 17 5.7902 o -p5-oh 69.980 115.260 SOURCE4 740 1.3004 o -p5-os 70.340 116.090 SOURCE3 35 3.2062 o -p5-p2 58.380 114.600 SOURCE3 1 o -p5-p3 57.310 115.480 SOURCE3 9 2.1084 o -p5-p4 56.910 114.660 SOURCE3 1 o -p5-p5 62.020 113.440 SOURCE3 1 o -p5-s4 80.110 110.230 SOURCE3 1 o -p5-s6 79.570 111.750 SOURCE3 1 o -p5-s 81.840 116.940 SOURCE3 3 2.9506 o -p5-sh 77.150 114.560 SOURCE3 3 1.7645 os-p5-os 72.510 101.770 SOURCE4 243 2.0816 os-p5-p3 60.190 103.670 SOURCE3 2 0.0000 os-p5-p5 63.870 104.480 SOURCE3 1 os-p5-s4 82.050 102.520 SOURCE3 1 os-p5-s6 82.310 101.890 SOURCE3 1 o -p5-ss 76.760 112.460 SOURCE3 6 2.7392 os-p5-s 80.280 117.280 SOURCE4 74 0.7542 os-p5-sh 79.910 104.590 SOURCE3 2 0.0000 os-p5-ss 79.620 102.650 SOURCE4 25 1.8093 p2-p5-p2 57.260 107.140 SOURCE3 1 p3-p5-p3 56.920 105.230 SOURCE3 3 5.1024 p4-p5-p4 57.300 101.620 SOURCE3 1 p5-p5-p5 59.250 112.720 SOURCE3 1 s6-p5-s6 98.920 105.180 SOURCE3 1 sh-p5-sh 97.210 104.560 SOURCE3 1 0.0000 sh-p5-ss 95.280 107.130 SOURCE3 1 s -p5-s 100.790 114.130 SOURCE3 1 0.0000 ss-p5-ss 93.470 109.610 SOURCE3 1 0.0000 cd-pc-n 68.330 90.800 SOURCE3 3 2.3423 cd-pc-na 68.730 90.180 SOURCE3 81 2.7619 cc-pd-n 68.330 90.800 SOURCE3 3 same_as_cd-pc-n cc-pd-na 68.730 90.180 SOURCE3 81 same_as_cd-pc-na c2-pe-ca 62.070 101.440 SOURCE3 3 0.7177 c2-pe-ce 61.820 103.010 SOURCE3 4 1.4470 c2-pe-cg 65.280 104.030 SOURCE3 3 3.8740 c2-pe-n2 71.820 94.140 SOURCE3 1 c2-pe-ne 66.880 98.700 SOURCE3 12 5.3383 c2-pe-o 65.620 115.160 SOURCE3 2 0.0149 c2-pe-p2 64.330 107.820 SOURCE3 1 c2-pe-pe 60.830 102.990 SOURCE3 9 8.2860 c2-pe-px 64.550 97.370 SOURCE3 4 0.6655 c2-pe-py 64.310 96.710 SOURCE3 4 1.2755 c2-pe-s 83.060 111.160 SOURCE3 2 0.0000 c2-pe-sx 77.900 95.110 SOURCE3 4 0.2676 c2-pe-sy 76.420 95.560 SOURCE3 2 0.0462 ca-pe-n2 65.480 102.030 SOURCE3 1 0.0000 ca-pe-o 64.570 106.880 SOURCE3 2 0.0018 ca-pe-p2 64.350 100.790 SOURCE3 1 0.0000 ca-pe-pf 61.170 99.700 SOURCE3 2 0.0000 ca-pe-s 81.050 107.930 SOURCE3 1 0.0000 c -pe-c2 61.660 97.300 SOURCE3 3 0.0335 ce-pe-n2 66.250 100.550 SOURCE3 1 0.0000 ce-pe-o 64.690 107.440 SOURCE3 1 0.0000 ce-pe-p2 64.930 99.560 SOURCE3 1 0.0000 ce-pe-s 82.230 105.540 SOURCE3 1 0.0000 cg-pe-n2 70.820 101.790 SOURCE3 1 0.0000 cg-pe-o 69.640 107.620 SOURCE3 1 0.0000 cg-pe-p2 66.260 104.680 SOURCE3 2 5.1435 cg-pe-s 85.560 108.600 SOURCE3 4 2.6981 n2-pe-n2 72.340 108.140 SOURCE3 1 n2-pe-ne 68.550 106.800 SOURCE3 6 4.5981 n2-pe-o 70.860 115.390 SOURCE3 1 0.0000 n2-pe-p2 66.740 111.600 SOURCE3 1 n2-pe-pe 61.500 109.400 SOURCE3 1 0.0000 n2-pe-px 63.500 110.300 SOURCE3 3 6.0548 n2-pe-py 68.340 93.680 SOURCE3 1 0.0000 n2-pe-s 86.860 114.840 SOURCE3 3 3.6512 n2-pe-sx 79.730 97.830 SOURCE3 1 0.0000 n2-pe-sy 78.100 98.140 SOURCE3 1 0.0000 ne-pe-o 68.170 110.240 SOURCE3 3 3.8478 ne-pe-p2 66.630 104.480 SOURCE3 2 7.1207 ne-pe-s 85.380 109.190 SOURCE3 5 3.6708 o -pe-o 70.340 119.960 SOURCE3 1 0.0000 o -pe-p2 66.560 114.230 SOURCE3 1 0.0000 o -pe-pe 53.630 145.960 SOURCE3 1 0.0000 o -pe-px 65.790 104.370 SOURCE3 1 0.0000 o -pe-py 65.210 104.490 SOURCE3 1 0.0000 o -pe-s 86.750 117.420 SOURCE3 2 0.0426 o -pe-sx 76.900 106.590 SOURCE3 1 0.0000 o -pe-sy 75.980 105.040 SOURCE3 1 0.0000 p2-pe-pe 65.430 98.240 SOURCE3 1 0.0000 p2-pe-px 63.970 108.280 SOURCE3 2 6.2959 p2-pe-py 62.850 110.870 SOURCE3 3 8.1645 p2-pe-s 85.370 111.280 SOURCE3 1 0.0000 p2-pe-sx 81.920 95.730 SOURCE3 1 0.0000 p2-pe-sy 80.670 95.950 SOURCE3 1 0.0000 pe-pe-s 80.550 107.910 SOURCE3 2 1.5577 px-pe-s 83.060 107.620 SOURCE3 2 3.7266 py-pe-s 82.090 108.730 SOURCE3 3 5.3201 s -pe-s 88.130 178.440 SOURCE3 1 0.0000 s -pe-sx 99.120 108.320 SOURCE3 2 3.0318 s -pe-sy 98.190 106.930 SOURCE3 1 0.0000 c2-pf-ca 62.070 101.440 SOURCE3 3 same_as_c2-pe-ca c2-pf-cf 61.820 103.010 SOURCE3 4 same_as_c2-pe-ce c2-pf-ch 65.280 104.030 SOURCE3 3 same_as_c2-pe-cg c2-pf-n2 71.820 94.140 SOURCE3 1 same_as_c2-pe-n2 c2-pf-nf 66.880 98.700 SOURCE3 12 same_as_c2-pe-ne c2-pf-o 65.620 115.160 SOURCE3 2 same_as_c2-pe-o c2-pf-p2 64.330 107.820 SOURCE3 1 same_as_c2-pe-p2 c2-pf-pf 60.830 102.990 SOURCE3 9 same_as_c2-pe-pe c2-pf-px 64.550 97.370 SOURCE3 4 same_as_c2-pe-px c2-pf-py 64.310 96.710 SOURCE3 4 same_as_c2-pe-py c2-pf-s 83.060 111.160 SOURCE3 2 same_as_c2-pe-s c2-pf-sx 77.900 95.110 SOURCE3 4 same_as_c2-pe-sx c2-pf-sy 76.420 95.560 SOURCE3 2 same_as_c2-pe-sy ca-pf-n2 65.480 102.030 SOURCE3 1 same_as_ca-pe-n2 ca-pf-o 64.570 106.880 SOURCE3 2 same_as_ca-pe-o ca-pf-p2 64.350 100.790 SOURCE3 1 same_as_ca-pe-p2 ca-pf-pe 61.170 99.700 SOURCE3 2 0.0000 ca-pf-s 81.050 107.930 SOURCE3 1 same_as_ca-pe-s c -pf-c2 61.660 97.300 SOURCE3 3 same_as_c-pe-c2 cf-pf-n2 66.250 100.550 SOURCE3 1 same_as_ce-pe-n2 cf-pf-o 64.690 107.440 SOURCE3 1 same_as_ce-pe-o cf-pf-p2 64.930 99.560 SOURCE3 1 same_as_ce-pe-p2 cf-pf-s 82.230 105.540 SOURCE3 1 same_as_ce-pe-s ch-pf-n2 70.820 101.790 SOURCE3 1 same_as_cg-pe-n2 ch-pf-o 69.640 107.620 SOURCE3 1 same_as_cg-pe-o ch-pf-p2 66.260 104.680 SOURCE3 2 same_as_cg-pe-p2 ch-pf-s 85.560 108.600 SOURCE3 4 same_as_cg-pe-s n2-pf-n2 72.340 108.140 SOURCE3 1 same_as_n2-pe-n2 n2-pf-nf 68.550 106.800 SOURCE3 6 same_as_n2-pe-ne n2-pf-o 70.860 115.390 SOURCE3 1 same_as_n2-pe-o n2-pf-p2 66.740 111.600 SOURCE3 1 same_as_n2-pe-p2 n2-pf-pf 61.500 109.400 SOURCE3 1 same_as_n2-pe-pe n2-pf-px 63.500 110.300 SOURCE3 3 same_as_n2-pe-px n2-pf-py 68.340 93.680 SOURCE3 1 same_as_n2-pe-py n2-pf-s 86.860 114.840 SOURCE3 3 same_as_n2-pe-s n2-pf-sx 79.730 97.830 SOURCE3 1 same_as_n2-pe-sx n2-pf-sy 78.100 98.140 SOURCE3 1 same_as_n2-pe-sy nf-pf-o 68.170 110.240 SOURCE3 3 same_as_ne-pe-o nf-pf-p2 66.630 104.480 SOURCE3 2 same_as_ne-pe-p2 nf-pf-s 85.380 109.190 SOURCE3 5 same_as_ne-pe-s o -pf-o 70.340 119.960 SOURCE3 1 same_as_o-pe-o o -pf-p2 66.560 114.230 SOURCE3 1 same_as_o-pe-p2 o -pf-pf 53.630 145.960 SOURCE3 1 same_as_o-pe-pe o -pf-px 65.790 104.370 SOURCE3 1 same_as_o-pe-px o -pf-py 65.210 104.490 SOURCE3 1 same_as_o-pe-py o -pf-s 86.750 117.420 SOURCE3 2 same_as_o-pe-s o -pf-sx 76.900 106.590 SOURCE3 1 same_as_o-pe-sx o -pf-sy 75.980 105.040 SOURCE3 1 same_as_o-pe-sy p2-pf-pf 65.430 98.240 SOURCE3 1 same_as_p2-pe-pe p2-pf-px 63.970 108.280 SOURCE3 2 same_as_p2-pe-px p2-pf-py 62.850 110.870 SOURCE3 3 same_as_p2-pe-py p2-pf-s 85.370 111.280 SOURCE3 1 same_as_p2-pe-s p2-pf-sx 81.920 95.730 SOURCE3 1 same_as_p2-pe-sx p2-pf-sy 80.670 95.950 SOURCE3 1 same_as_p2-pe-sy pf-pf-s 80.550 107.910 SOURCE3 2 same_as_pe-pe-s px-pf-s 83.060 107.620 SOURCE3 2 same_as_px-pe-s py-pf-s 82.090 108.730 SOURCE3 3 same_as_py-pe-s s -pf-s 88.130 178.440 SOURCE3 1 same_as_s-pe-s s -pf-sx 99.120 108.320 SOURCE3 2 same_as_s-pe-sx s -pf-sy 98.190 106.930 SOURCE3 1 same_as_s-pe-sy c3-px-ca 59.090 104.790 SOURCE3 1 0.0000 c3-px-ce 59.140 104.860 SOURCE3 4 0.6354 c3-px-cf 59.140 104.860 SOURCE3 4 same_as_c3-px-ce c3-px-ne 63.210 102.460 SOURCE3 7 1.8685 c3-px-nf 63.210 102.460 SOURCE3 7 same_as_c3-px-ne c3-px-o 62.960 113.680 SOURCE3 28 4.8990 c3-px-pe 60.390 105.730 SOURCE3 10 4.4059 c3-px-pf 60.390 105.730 SOURCE3 10 same_as_c3-px-pe c3-px-py 57.460 103.110 SOURCE3 3 0.8680 c3-px-sx 72.950 99.550 SOURCE3 1 0.0000 c3-px-sy 71.410 103.410 SOURCE3 1 0.0000 ca-px-ca 59.260 104.150 SOURCE3 2 3.6168 ca-px-o 64.720 107.500 SOURCE3 5 5.7355 c -px-c3 58.650 101.720 SOURCE3 1 0.0000 ce-px-ce 59.370 104.210 SOURCE3 1 0.0000 ce-px-o 63.000 113.790 SOURCE3 6 0.3877 cf-px-cf 59.370 104.210 SOURCE3 1 same_as_ce-px-ce cf-px-o 63.000 113.790 SOURCE3 6 same_as_ce-px-o c -px-o 60.710 114.470 SOURCE3 1 0.0000 ne-px-ne 66.990 103.220 SOURCE3 2 0.6807 ne-px-o 67.560 114.130 SOURCE3 11 8.9737 nf-px-nf 66.990 103.220 SOURCE3 2 same_as_ne-px-ne nf-px-o 67.560 114.130 SOURCE3 11 same_as_ne-px-o o -px-pe 62.400 116.500 SOURCE3 12 8.2925 o -px-pf 62.400 116.500 SOURCE3 12 same_as_o-px-pe o -px-py 57.960 114.200 SOURCE3 5 1.7165 o -px-sx 72.440 112.810 SOURCE3 3 0.8799 o -px-sy 71.990 113.540 SOURCE3 3 0.5010 pe-px-pe 61.250 110.710 SOURCE3 1 0.0000 pf-px-pf 61.250 110.710 SOURCE3 1 same_as_pe-px-pe py-px-py 56.600 107.780 SOURCE3 1 0.0000 sx-px-sx 94.100 96.240 SOURCE3 1 0.0000 sy-px-sy 90.960 102.360 SOURCE3 1 0.0000 c3-py-n4 59.670 103.830 SOURCE3 4 0.0000 c3-py-na 61.950 106.890 SOURCE3 2 0.0000 c3-py-o 62.250 117.870 SOURCE3 13 2.3554 c3-py-oh 65.880 100.160 SOURCE3 2 0.0000 c3-py-os 64.170 105.390 SOURCE3 1 0.0000 c3-py-px 56.690 106.270 SOURCE3 2 0.0000 c3-py-py 54.980 113.970 SOURCE3 10 1.6346 c3-py-sx 70.270 106.360 SOURCE3 4 0.0000 ca-py-ca 59.130 107.550 SOURCE3 1 0.0000 ca-py-o 63.640 113.980 SOURCE3 3 0.5309 ca-py-oh 65.370 102.680 SOURCE4 5 1.2945 ca-py-os 64.980 103.750 SOURCE3 2 0.0000 c -py-c3 57.070 110.360 SOURCE3 1 0.0000 c -py-c 57.910 104.200 SOURCE3 1 0.0000 ce-py-ce 59.600 106.540 SOURCE3 1 0.0000 ce-py-o 64.310 112.160 SOURCE3 5 3.2594 ce-py-oh 64.850 104.770 SOURCE3 6 2.1852 ce-py-os 65.240 103.340 SOURCE3 2 0.0000 cf-py-cf 59.600 106.540 SOURCE3 1 same_as_ce-py-ce cf-py-o 64.310 112.160 SOURCE3 5 same_as_ce-py-o cf-py-oh 64.850 104.770 SOURCE3 6 same_as_ce-py-oh cf-py-os 65.240 103.340 SOURCE3 2 same_as_ce-py-os c -py-o 61.560 115.250 SOURCE3 6 2.6519 c -py-oh 63.980 102.140 SOURCE3 6 1.0654 c -py-os 66.040 95.740 SOURCE3 3 9.0999 n3-py-ne 67.010 108.440 SOURCE4 12 0.9498 n4-py-o 62.060 115.580 SOURCE3 4 0.0000 n4-py-py 79.860 55.100 SOURCE3 4 0.0000 na-py-o 65.180 122.400 SOURCE3 2 0.0000 na-py-py 85.440 50.880 SOURCE3 2 0.0000 ne-py-ne 69.540 106.290 SOURCE3 1 0.0000 ne-py-o 70.320 113.210 SOURCE3 15 3.8894 ne-py-oh 70.530 104.700 SOURCE3 26 2.7513 ne-py-os 71.610 101.330 SOURCE3 2 0.0000 nf-py-nf 69.540 106.290 SOURCE3 1 same_as_ne-py-ne nf-py-o 70.320 113.210 SOURCE3 15 same_as_ne-py-o nf-py-oh 70.530 104.700 SOURCE3 26 same_as_ne-py-oh nf-py-os 71.610 101.330 SOURCE3 2 same_as_ne-py-os oh-py-oh 72.010 101.780 SOURCE3 35 2.2937 oh-py-pe 64.390 104.840 SOURCE3 22 2.0337 oh-py-pf 64.390 104.840 SOURCE3 22 same_as_oh-py-pe oh-py-px 60.300 104.300 SOURCE3 8 1.2772 oh-py-py 61.760 100.450 SOURCE3 6 0.0000 oh-py-sx 75.730 100.940 SOURCE3 4 0.0000 oh-py-sy 77.890 101.470 SOURCE3 6 0.2490 o -py-oh 69.900 116.140 SOURCE3 79 2.1455 o -py-os 69.600 116.790 SOURCE3 17 1.3534 o -py-pe 62.460 114.560 SOURCE3 12 3.6114 o -py-pf 62.460 114.560 SOURCE3 12 same_as_o-py-pe o -py-px 58.710 111.370 SOURCE3 5 0.3803 o -py-py 56.790 120.430 SOURCE3 16 6.0629 os-py-os 72.020 101.250 SOURCE3 8 2.0860 os-py-py 60.540 104.480 SOURCE3 4 0.0000 os-py-sx 74.640 103.860 SOURCE3 2 0.0000 os-py-sy 77.620 102.120 SOURCE3 2 0.0000 o -py-sx 70.140 118.560 SOURCE3 7 6.2976 o -py-sy 74.750 111.710 SOURCE3 5 1.1937 pe-py-pe 61.640 107.140 SOURCE3 1 0.0000 pf-py-pf 61.640 107.140 SOURCE3 1 same_as_pe-py-pe py-py-py 55.680 112.700 SOURCE3 1 0.0000 py-py-sx 93.740 61.540 SOURCE3 4 0.0000 sy-py-sy 92.490 105.170 SOURCE3 1 0.0000 c1-s2-o 41.150 117.250 SOURCE3 1 0.0000 c2-s2-n2 42.960 110.840 SOURCE3 1 0.0000 c2-s2-o 41.410 114.700 SOURCE2 1 0.0000 cl-s2-n1 35.940 117.700 SOURCE2 1 0.0000 f -s2-n1 41.390 116.900 SOURCE2 1 0.0000 n1-s2-o 45.710 108.460 HF/6-31G* 1 n2-s2-o 42.500 121.200 SOURCE2 2 0.8000 o -s2-o 42.540 116.170 SOURCE3 1 0.0000 o -s2-s 50.510 118.300 SOURCE2 1 0.0000 s -s2-s 63.640 115.040 SOURCE3 1 0.0000 br-s4-br 40.430 98.020 SOURCE3 1 br-s4-c3 38.910 92.980 SOURCE3 1 0.0000 br-s4-o 37.040 112.070 SOURCE3 1 0.0000 c1-s4-c1 40.890 93.550 SOURCE3 1 0.0000 c1-s4-o 41.280 110.360 SOURCE3 2 0.0000 c2-s4-c2 38.790 102.290 SOURCE3 1 c2-s4-c3 39.720 94.950 SOURCE3 1 c2-s4-o 41.680 107.090 SOURCE3 1 c3-s4-c3 38.840 96.820 SOURCE3 11 1.5580 c3-s4-ca 39.410 95.000 SOURCE3 1 c3-s4-f 41.500 91.700 SOURCE3 1 0.0000 c3-s4-hs 29.130 90.600 SOURCE3 1 0.0000 c3-s4-i 33.080 90.530 SOURCE3 1 0.0000 c3-s4-n2 43.220 90.590 SOURCE3 1 c3-s4-n3 40.780 94.490 SOURCE3 4 1.5570 c3-s4-n 40.220 96.070 SOURCE3 4 1.0354 c3-s4-n4 38.790 92.470 SOURCE3 1 0.0000 c3-s4-na 40.740 93.070 SOURCE3 10 1.8813 c3-s4-nh 40.360 97.080 SOURCE3 1 0.0000 c3-s4-no 39.130 89.530 SOURCE3 1 0.0000 c3-s4-o 41.060 106.210 SOURCE3 60 2.0426 c3-s4-oh 42.680 90.250 SOURCE4 8 0.3023 c3-s4-os 42.690 90.060 SOURCE3 4 0.4484 c3-s4-p2 37.780 94.370 SOURCE3 1 c3-s4-p3 38.650 96.540 SOURCE3 4 1.3634 c3-s4-p4 36.430 97.400 SOURCE3 1 c3-s4-p5 38.720 99.180 SOURCE3 1 c3-s4-s4 50.930 89.500 SOURCE3 1 c3-s4-s 48.550 98.720 SOURCE3 2 0.0185 c3-s4-s6 48.800 97.480 SOURCE3 1 c3-s4-sh 48.100 94.660 SOURCE3 1 0.0000 c3-s4-ss 47.970 95.310 SOURCE3 3 1.4101 ca-s4-ca 39.580 95.210 SOURCE3 1 ca-s4-o 41.300 106.630 SOURCE3 1 c -s4-c3 38.500 95.070 SOURCE3 1 c -s4-c 39.630 86.830 SOURCE3 1 cl-s4-cl 38.990 97.680 SOURCE3 1 0.0000 cl-s4-o 39.110 108.340 SOURCE3 2 0.0000 c -s4-o 40.030 106.170 SOURCE3 1 cx-s4-cx 54.250 48.800 SOURCE2 1 0.0000 cx-s4-o 40.110 110.000 SOURCE2 1 0.0000 f -s4-f 43.790 92.710 SOURCE2 3 0.1490 f -s4-o 43.870 106.810 SOURCE2 2 0.0100 f -s4-s 47.340 107.500 SOURCE2 1 0.0000 hs-s4-hs 23.650 87.000 SOURCE3 2 0.0202 hs-s4-n1 32.050 90.510 HF/6-31G* 1 hs-s4-o 31.160 110.270 SOURCE3 5 0.1908 i -s4-i 34.070 97.290 SOURCE3 1 i -s4-o 29.610 113.910 SOURCE3 1 0.0000 n1-s4-n1 45.300 94.020 HF/6-31G* 1 n1-s4-o 43.950 110.090 HF/6-31G* 1 n2-s4-n2 47.410 90.170 SOURCE3 1 n2-s4-o 45.130 107.570 SOURCE3 1 n3-s4-n3 43.100 91.190 SOURCE3 1 0.0000 n3-s4-o 42.290 109.070 SOURCE3 6 2.3605 n4-s4-n4 37.790 94.610 SOURCE3 1 0.0000 n4-s4-o 39.520 104.910 SOURCE3 3 0.4370 na-s4-na 39.810 103.100 SOURCE3 1 na-s4-o 41.620 109.750 SOURCE3 10 2.6919 nh-s4-nh 43.150 92.240 SOURCE3 1 0.0000 nh-s4-o 42.790 107.540 SOURCE3 3 0.0401 n -s4-n 42.570 91.300 SOURCE3 1 n -s4-o 42.600 105.700 SOURCE3 4 1.6857 no-s4-no 39.760 83.400 SOURCE3 1 0.0000 no-s4-o 39.370 103.580 SOURCE3 3 1.5109 oh-s4-oh 43.170 100.340 SOURCE3 1 o -s4-o 46.570 110.610 SOURCE3 5 3.6413 o -s4-oh 43.430 110.130 SOURCE4 10 0.5760 o -s4-os 43.590 109.020 SOURCE3 8 1.5005 o -s4-p2 37.660 106.770 SOURCE3 1 o -s4-p3 39.430 106.510 SOURCE3 8 4.0943 o -s4-p4 37.270 103.360 SOURCE3 1 o -s4-p5 42.180 96.950 SOURCE3 1 o -s4-s4 50.530 104.550 SOURCE3 1 o -s4-s 48.850 112.220 SOURCE3 4 2.8682 o -s4-s6 50.940 102.840 SOURCE3 1 o -s4-sh 47.960 107.510 SOURCE3 3 0.7511 os-s4-os 44.590 93.680 SOURCE3 2 2.4166 o -s4-ss 47.560 109.490 SOURCE3 5 1.8509 p2-s4-p2 38.360 92.620 SOURCE3 1 p3-s4-p3 39.590 95.710 SOURCE3 2 1.2239 p5-s4-p5 40.900 93.860 SOURCE3 1 s4-s4-s4 65.560 90.170 SOURCE3 1 s4-s4-s6 65.560 90.170 SOURCE3 1 s6-s4-s6 64.380 93.520 SOURCE3 1 sh-s4-sh 58.920 102.760 SOURCE3 1 0.0000 sh-s4-ss 58.980 102.640 SOURCE3 1 s -s4-s 60.000 108.080 SOURCE3 1 0.0000 ss-s4-ss 61.190 95.470 SOURCE3 1 0.0000 br-s6-br 41.990 101.570 SOURCE3 1 0.0000 br-s6-c3 39.570 98.990 SOURCE3 1 0.0000 br-s6-f 39.450 100.600 SOURCE2 1 0.0000 br-s6-o 39.980 107.580 SOURCE3 6 0.3000 c1-s6-c1 40.100 99.990 SOURCE3 1 0.0000 c1-s6-o 42.610 108.230 SOURCE3 4 0.0000 c2-s6-c2 38.710 102.750 SOURCE3 1 c2-s6-c3 38.310 104.050 SOURCE3 1 c2-s6-o 42.250 106.580 SOURCE3 1 c3-s6-c3 38.390 102.830 SOURCE3 7 1.2531 c3-s6-ca 38.480 103.170 SOURCE3 1 c3-s6-cy 39.140 94.570 SOURCE4 8 0.4183 c3-s6-f 41.130 97.110 SOURCE3 1 0.0000 c3-s6-hs 28.120 100.620 SOURCE3 1 0.0000 c3-s6-i 31.800 97.740 SOURCE3 1 0.0000 c3-s6-n2 39.680 112.950 SOURCE4 11 0.7920 c3-s6-n3 41.120 101.380 SOURCE4 60 0.9507 c3-s6-n 39.940 102.970 SOURCE3 4 0.8785 c3-s6-n4 38.370 99.400 SOURCE3 3 0.4695 c3-s6-na 39.840 102.810 SOURCE3 10 3.1256 c3-s6-nh 39.880 104.310 SOURCE4 34 1.5848 c3-s6-no 37.590 99.570 SOURCE3 1 0.0000 c3-s6-o 41.660 108.320 SOURCE3 112 1.8014 c3-s6-oh 42.370 98.600 SOURCE4 42 0.8366 c3-s6-os 42.970 96.320 SOURCE4 30 0.4539 c3-s6-p2 35.860 106.470 SOURCE3 1 c3-s6-p3 37.690 103.400 SOURCE3 3 0.8516 c3-s6-p4 35.150 104.120 SOURCE3 1 c3-s6-p5 38.150 103.460 SOURCE3 1 c3-s6-s4 48.920 98.100 SOURCE3 1 c3-s6-s 48.070 104.500 SOURCE3 1 0.0000 c3-s6-s6 47.990 101.950 SOURCE3 1 c3-s6-sh 47.570 101.840 SOURCE3 1 0.0000 c3-s6-ss 47.260 102.470 SOURCE3 3 1.7451 ca-s6-ca 38.670 103.080 SOURCE3 1 ca-s6-o 42.780 104.070 SOURCE4 59 0.5636 c -s6-c3 37.620 101.240 SOURCE3 1 c -s6-c 36.960 99.820 SOURCE3 1 cc-s6-o 42.850 103.630 SOURCE4 9 0.5934 cl-s6-cl 38.290 101.250 SOURCE3 1 0.0000 cl-s6-f 38.940 99.000 SOURCE2 1 0.0000 cl-s6-o 39.360 107.660 SOURCE3 4 0.0000 c -s6-o 40.020 107.970 SOURCE3 1 c -s6-os 40.270 102.120 SOURCE3 1 cx-s6-cx 53.940 54.700 SOURCE2 1 0.0000 cy-s6-o 39.940 110.220 SOURCE4 20 1.1009 f -s6-f 44.300 94.700 SOURCE2 3 0.9899 f -s6-o 45.290 106.480 SOURCE3 2 0.0000 hs-s6-hs 22.430 99.020 SOURCE3 2 0.0595 hs-s6-n1 34.230 97.270 HF/6-31G* 1 hs-s6-o 32.480 107.600 SOURCE3 10 0.0343 i -s6-i 33.730 99.250 SOURCE3 1 i -s6-o 29.870 109.740 SOURCE3 2 0.0000 n1-s6-n1 52.370 95.520 HF/6-31G* 1 n1-s6-o 49.300 107.520 HF/6-31G* 1 n2-s6-n2 47.050 98.610 SOURCE3 1 n2-s6-o 45.100 116.410 SOURCE3 3 5.0830 n2-s6-oh 44.890 106.960 SOURCE3 2 0.0000 n2-s6-os 45.860 103.250 SOURCE3 1 n3-s6-n3 44.730 98.570 SOURCE4 7 0.2690 n3-s6-o 45.610 106.800 SOURCE3 14 1.7908 n3-s6-os 45.580 99.260 SOURCE4 8 0.5141 n4-s6-n4 37.520 101.850 SOURCE3 1 0.0000 n4-s6-o 41.190 102.920 SOURCE3 10 1.5434 na-s6-na 42.390 98.040 SOURCE3 1 na-s6-o 44.090 105.670 SOURCE3 20 0.8019 nh-s6-nh 43.940 94.560 SOURCE3 1 0.0000 nh-s6-o 43.940 109.120 SOURCE3 6 0.9556 n -s6-n 41.410 104.160 SOURCE3 1 n -s6-o 44.260 105.910 SOURCE3 8 0.2953 no-s6-no 38.320 91.630 SOURCE3 1 0.0000 no-s6-o 39.210 107.430 SOURCE3 6 1.5494 n -s6-os 44.300 99.230 SOURCE4 5 0.9794 oh-s6-oh 46.090 100.340 SOURCE3 6 0.0076 oh-s6-os 47.130 96.620 SOURCE4 26 0.6688 oh-s6-p2 37.140 109.670 SOURCE3 2 0.0000 o -s6-o 46.660 119.730 SOURCE4 324 2.0530 o -s6-oh 46.380 108.210 SOURCE3 18 0.7437 o -s6-os 46.660 107.840 SOURCE3 12 0.7025 o -s6-p2 37.890 106.610 SOURCE3 1 o -s6-p3 39.630 107.070 SOURCE3 22 1.0550 o -s6-p4 36.540 105.670 SOURCE3 1 o -s6-p5 40.380 106.640 SOURCE3 1 o -s6-s4 49.910 107.850 SOURCE3 1 o -s6-s 50.300 110.290 SOURCE3 6 2.2405 o -s6-s6 50.330 106.070 SOURCE3 1 o -s6-sh 49.520 106.810 SOURCE3 6 0.6292 os-s6-os 46.800 98.700 SOURCE3 1 0.0000 o -s6-ss 49.150 107.430 SOURCE3 10 1.1423 p3-s6-p3 37.080 110.170 SOURCE3 4 5.3678 p5-s6-p5 38.770 104.490 SOURCE3 1 s4-s6-s4 61.650 101.990 SOURCE3 1 s4-s6-s6 65.560 90.170 SOURCE3 1 s6-s6-s6 61.260 103.290 SOURCE3 1 sh-s6-sh 59.550 106.430 SOURCE3 1 0.0000 sh-s6-ss 60.490 102.640 SOURCE3 1 s -s6-s 60.770 109.340 SOURCE3 1 0.0000 ss-s6-ss 60.590 101.820 SOURCE3 1 0.0000 br-sh-hs 27.240 95.640 SOURCE3 1 0.0000 c1-sh-hs 30.170 95.990 calculated_based_on_C#C-SH 0 c2-sh-hs 28.660 97.080 SOURCE4 5 0.3132 c3-sh-hs 28.120 96.600 SOURCE3 12 0.8009 ca-sh-hs 28.980 94.840 SOURCE4 13 0.4130 cc-sh-hs 29.040 95.380 SOURCE4 8 1.1410 c -sh-hs 28.760 96.070 SOURCE3 6 1.1164 f -sh-hs 30.090 96.500 SOURCE3 1 0.0000 hs-sh-hs 23.430 93.720 SOURCE3 3 0.4777 hs-sh-i 23.210 96.440 SOURCE3 1 0.0000 hs-sh-n1 32.340 93.510 HF/6-31G* 1 hs-sh-n2 30.110 95.820 SOURCE3 5 3.1495 hs-sh-n 30.290 95.590 SOURCE3 4 3.9065 hs-sh-n3 30.070 95.980 SOURCE3 3 1.1735 hs-sh-n4 29.500 93.130 SOURCE3 3 0.1675 hs-sh-na 30.110 97.380 SOURCE3 9 1.0223 hs-sh-nh 29.730 101.110 SOURCE3 1 0.0000 hs-sh-no 29.630 92.930 SOURCE3 1 0.0000 hs-sh-o 30.170 109.230 SOURCE3 2 0.0068 hs-sh-oh 30.500 98.640 SOURCE3 2 0.0605 hs-sh-os 30.880 98.150 SOURCE3 3 0.1661 hs-sh-p2 27.940 99.120 SOURCE3 10 5.4110 hs-sh-p3 26.260 95.810 SOURCE3 3 0.4396 hs-sh-p4 26.700 94.220 SOURCE3 4 0.7605 hs-sh-p5 27.090 94.520 SOURCE3 3 0.5589 hs-sh-s 32.420 102.870 SOURCE3 2 0.0000 hs-sh-s4 33.290 92.160 SOURCE3 3 1.6519 hs-sh-s6 33.980 93.830 SOURCE3 3 1.2561 hs-sh-sh 33.890 99.070 SOURCE3 2 0.0000 hs-sh-ss 33.730 99.170 SOURCE3 3 0.2457 br-ss-br 41.920 102.920 SOURCE3 1 0.0000 br-ss-c3 39.460 99.030 SOURCE3 1 0.0000 c1-ss-c1 41.480 98.300 SOURCE2 1 0.0000 c1-ss-c3 39.350 99.900 SOURCE2 1 0.0000 c2-ss-c2 39.870 99.560 SOURCE3 1 0.0000 c2-ss-c3 38.710 100.370 SOURCE4 100 2.3280 c2-ss-cy 40.860 88.610 SOURCE4 27 0.4481 c2-ss-n2 40.330 106.760 SOURCE3 1 0.0000 c2-ss-na 40.680 100.510 SOURCE3 6 6.9702 c2-ss-os 43.660 89.760 SOURCE3 1 0.0000 c2-ss-ss 51.300 92.260 SOURCE3 1 0.0000 c3-ss-c3 37.940 99.920 SOURCE3 14 2.0723 c3-ss-ca 38.040 102.120 SOURCE4 161 1.3084 c3-ss-cc 38.610 100.850 SOURCE4 74 1.3149 c3-ss-cd 38.730 100.210 SOURCE4 13 1.3340 c3-ss-cl 37.940 99.400 SOURCE2 1 0.0000 c3-ss-cy 38.750 94.320 SOURCE4 62 0.3646 c3-ss-f 39.670 97.490 SOURCE3 1 0.0000 c3-ss-i 35.060 100.000 SOURCE3 1 0.0000 c3-ss-n1 41.250 98.440 HF/6-31G* 1 c3-ss-n2 41.260 96.420 SOURCE3 5 1.3604 c3-ss-n3 40.110 98.830 SOURCE3 3 0.2909 c3-ss-n 39.860 100.300 SOURCE3 4 0.6579 c3-ss-n4 39.380 97.790 SOURCE3 3 0.2002 c3-ss-na 39.740 100.140 SOURCE3 12 1.7415 c3-ss-nh 39.890 100.630 SOURCE3 1 0.0000 c3-ss-no 39.050 98.620 SOURCE3 1 0.0000 c3-ss-o 40.460 106.600 SOURCE3 2 1.6714 c3-ss-oh 40.850 98.280 SOURCE3 2 1.4326 c3-ss-os 40.650 98.210 SOURCE3 4 1.7097 c3-ss-p2 39.660 98.410 SOURCE3 8 0.9454 c3-ss-p3 37.720 98.700 SOURCE3 3 0.0356 c3-ss-p4 38.030 98.160 SOURCE3 4 0.1361 c3-ss-p5 37.500 100.220 SOURCE4 23 1.1410 c3-ss-s4 47.600 96.370 SOURCE3 3 0.0202 c3-ss-s 47.470 101.900 SOURCE3 1 0.0000 c3-ss-s6 48.260 96.760 SOURCE3 3 1.5680 c3-ss-sh 47.800 101.930 SOURCE3 1 0.0000 c3-ss-ss 47.780 103.100 SOURCE4 70 1.3377 ca-ss-ca 39.270 98.710 SOURCE4 97 1.2321 ca-ss-cc 41.730 89.010 SOURCE4 88 1.2324 ca-ss-cd 41.420 90.360 SOURCE4 46 0.9833 ca-ss-cl 37.980 101.050 SOURCE3 1 0.0000 ca-ss-n 41.150 97.160 SOURCE3 1 ca-ss-na 40.520 99.320 SOURCE3 1 ca-ss-nc 43.300 94.760 SOURCE3 1 0.0000 ca-ss-nd 43.300 94.760 SOURCE3 1 same_as_ca-ss-nc ca-ss-ss 47.820 104.900 SOURCE4 19 0.8743 c -ss-c2 41.060 92.430 SOURCE3 1 0.0000 c -ss-c3 38.470 100.290 SOURCE3 5 2.2127 c -ss-c 38.920 101.400 SOURCE3 1 0.0000 c -ss-cc 41.050 92.430 SOURCE4 14 2.3600 cc-ss-cc 41.930 89.910 SOURCE3 11 2.2164 cc-ss-cd 41.970 89.740 SOURCE4 49 0.7509 cc-ss-n 41.560 97.160 SOURCE3 1 same_as_cd-ss-n cc-ss-na 40.910 99.330 SOURCE3 18 same_as_cd-ss-na cc-ss-nc 44.100 93.610 SOURCE4 10 0.8252 cc-ss-os 41.600 98.810 SOURCE3 2 2.1583 cc-ss-ss 48.670 102.460 SOURCE3 2 0.0000 cd-ss-cd 41.930 89.910 SOURCE3 11 2.2164 cd-ss-n 41.560 97.160 SOURCE3 1 0.0000 cd-ss-na 40.910 99.330 SOURCE3 18 2.5847 cd-ss-nd 43.630 95.660 SOURCE3 3 0.0000 cd-ss-os 41.600 98.810 SOURCE3 2 same_as_cc-ss-os cd-ss-ss 50.980 93.360 SOURCE4 11 0.3795 cl-ss-cl 37.900 103.370 SOURCE3 1 0.0000 cx-ss-cx 54.740 48.300 SOURCE2 1 0.0000 f -ss-f 41.410 98.300 SOURCE2 1 0.0000 f -ss-ss 47.400 108.300 SOURCE2 1 0.0000 i -ss-i 36.380 106.290 SOURCE3 1 0.0000 n1-ss-n1 45.720 96.960 HF/6-31G* 1 n2-ss-n2 44.500 96.750 SOURCE3 1 0.0000 n3-ss-n3 41.610 102.340 SOURCE3 1 0.0000 n4-ss-n4 39.760 101.190 SOURCE3 1 0.0000 na-ss-na 41.250 102.810 SOURCE3 1 0.0000 nc-ss-nc 46.990 97.750 SOURCE4 8 0.3345 nd-ss-nd 46.580 99.500 SOURCE2 1 same_as_nc-ss-nc nh-ss-nh 40.860 107.890 SOURCE3 1 0.0000 n -ss-n 41.570 103.100 SOURCE3 1 0.0000 no-ss-no 38.430 106.430 SOURCE3 1 0.0000 oh-ss-oh 42.690 104.250 SOURCE3 1 0.0000 o -ss-o 43.680 119.300 SOURCE2 1 0.0000 o -ss-p5 38.880 106.410 SOURCE3 1 0.0000 o -ss-s6 49.380 105.390 SOURCE3 1 os-ss-os 42.400 102.990 SOURCE3 1 0.0000 o -ss-ss 49.130 112.700 SOURCE2 1 0.0000 p2-ss-p2 41.220 99.520 SOURCE3 1 0.0000 p3-ss-p3 37.800 101.670 SOURCE3 1 p5-ss-p5 40.330 89.830 SOURCE3 1 0.0000 s4-ss-s4 60.990 96.080 SOURCE3 1 0.0000 s4-ss-s6 60.060 101.260 SOURCE3 1 s6-ss-s6 60.590 101.810 SOURCE3 1 0.0000 sh-ss-sh 60.410 107.540 SOURCE3 1 0.0000 sh-ss-ss 60.950 106.530 SOURCE3 1 s -ss-s 57.790 115.040 SOURCE3 1 ss-ss-ss 60.570 108.760 SOURCE4 8 0.2385 c3-sx-ca 38.700 96.410 SOURCE4 13 0.3130 c3-sx-cc 39.120 95.110 SOURCE4 17 0.6557 c3-sx-ce 39.300 94.950 SOURCE3 3 0.0007 c3-sx-cf 39.300 94.950 SOURCE3 3 same_as_c3-sx-ce c3-sx-ne 40.880 90.060 SOURCE3 5 1.9627 c3-sx-nf 40.880 90.060 SOURCE3 5 same_as_c3-sx-ne c3-sx-o 40.630 107.880 SOURCE3 30 0.8721 c3-sx-pe 38.060 94.320 SOURCE3 7 0.5547 c3-sx-pf 38.060 94.320 SOURCE3 7 same_as_c3-sx-pe c3-sx-px 36.710 96.460 SOURCE3 3 1.3351 c3-sx-py 36.650 95.670 SOURCE3 1 0.0000 c3-sx-sx 45.310 91.470 SOURCE3 4 1.9919 c3-sx-sy 46.490 95.470 SOURCE3 3 2.8422 ca-sx-ca 38.770 95.210 SOURCE3 1 0.0000 ca-sx-o 40.550 106.890 SOURCE4 25 0.5562 c -sx-c3 38.800 92.710 SOURCE3 3 0.3095 c -sx-c 39.310 86.850 SOURCE3 1 0.0000 cc-sx-o 41.250 104.490 SOURCE4 17 1.7759 ce-sx-ce 39.430 94.960 SOURCE3 1 0.0000 ce-sx-o 40.910 107.470 SOURCE3 5 0.3128 cf-sx-cf 39.430 94.960 SOURCE3 1 same_as_ce-sx-ce cf-sx-o 40.910 107.470 SOURCE3 5 same_as_ce-sx-o c -sx-o 39.710 106.170 SOURCE3 5 0.9477 ne-sx-ne 41.530 90.170 SOURCE3 1 0.0000 ne-sx-o 40.900 109.200 SOURCE3 7 1.4542 nf-sx-nf 41.530 90.170 SOURCE3 1 same_as_ne-sx-ne nf-sx-o 40.900 109.200 SOURCE3 7 same_as_ne-sx-o o -sx-pe 38.070 106.430 SOURCE3 9 2.8345 o -sx-pf 38.070 106.430 SOURCE3 9 same_as_o-sx-pe o -sx-px 37.160 104.770 SOURCE3 3 1.9810 o -sx-py 36.140 109.130 SOURCE3 7 5.6840 o -sx-sx 44.100 104.650 SOURCE3 6 3.0524 o -sx-sy 47.070 103.410 SOURCE3 5 0.9618 pe-sx-pe 38.750 92.620 SOURCE3 1 0.0000 pf-sx-pf 38.750 92.620 SOURCE3 1 same_as_pe-sx-pe py-sx-py 43.010 69.230 SOURCE3 3 17.4143 sx-sx-sx 58.780 84.900 SOURCE3 1 0.0000 sy-sx-sy 59.380 93.520 SOURCE3 1 0.0000 c3-sy-ca 38.000 103.860 SOURCE4 54 0.3180 c3-sy-cc 38.280 102.190 SOURCE4 12 1.5324 c3-sy-ce 38.030 103.810 SOURCE3 3 0.3368 c3-sy-cf 38.030 103.810 SOURCE3 3 same_as_c3-sy-ce c3-sy-ne 39.420 103.120 SOURCE3 5 4.1882 c3-sy-nf 39.420 103.120 SOURCE3 5 same_as_c3-sy-ne c3-sy-o 41.280 108.480 SOURCE3 62 0.8576 c3-sy-pe 35.490 106.030 SOURCE3 6 2.6117 c3-sy-pf 35.490 106.030 SOURCE3 6 same_as_c3-sy-pe c3-sy-px 35.450 103.620 SOURCE3 3 0.7078 c3-sy-py 36.330 103.390 SOURCE3 3 0.4563 c3-sy-sx 44.560 104.640 SOURCE3 3 4.6276 c3-sy-sy 45.480 100.780 SOURCE3 4 1.1633 ca-sy-ca 37.950 104.040 SOURCE4 25 2.0762 ca-sy-cc 37.720 105.090 SOURCE4 5 0.3628 ca-sy-n3 40.110 102.480 SOURCE4 180 1.0802 ca-sy-n 39.350 105.450 SOURCE4 51 1.1497 ca-sy-ne 39.330 103.470 SOURCE4 11 1.6071 ca-sy-nh 39.330 105.590 SOURCE4 78 1.5805 ca-sy-o 41.200 108.730 SOURCE3 26 1.2638 ca-sy-oh 41.070 101.250 SOURCE4 23 0.9100 ca-sy-os 42.320 92.980 SOURCE3 1 0.0000 c -sy-c3 37.600 101.250 SOURCE3 3 1.1850 c -sy-c 37.060 99.810 SOURCE3 1 0.0000 cc-sy-n3 40.090 102.390 SOURCE4 17 0.6395 cc-sy-o 41.420 107.270 SOURCE4 62 0.9782 cd-sy-n3 40.140 102.730 SOURCE4 13 0.5722 cd-sy-nh 41.070 97.200 SOURCE4 6 0.2429 cd-sy-o 41.360 108.420 SOURCE4 38 0.6229 ce-sy-ce 38.220 102.780 SOURCE3 1 0.0000 ce-sy-o 41.510 107.250 SOURCE3 10 0.5477 cf-sy-cf 38.220 102.780 SOURCE3 1 same_as_ce-sy-ce cf-sy-o 41.510 107.250 SOURCE3 10 same_as_ce-sy-o c -sy-o 40.090 107.230 SOURCE3 10 0.8425 f -sy-o 45.090 105.600 SOURCE4 7 0.2000 n2-sy-o 43.410 123.530 SOURCE4 6 1.2388 n3-sy-ne 41.520 102.400 SOURCE4 5 1.3390 n3-sy-o 44.080 107.110 SOURCE4 375 1.1257 na-sy-na 42.390 98.040 SOURCE3 1 nc-sy-nc 47.080 98.040 SOURCE3 2 nd-sy-nd 47.080 98.040 SOURCE3 2 ne-sy-ne 41.660 98.620 SOURCE3 1 0.0000 ne-sy-o 43.100 107.060 SOURCE3 14 2.2705 nf-sy-nf 41.660 98.620 SOURCE3 1 same_as_ne-sy-ne nf-sy-o 43.100 107.060 SOURCE3 14 same_as_ne-sy-o nh-sy-o 43.910 106.380 SOURCE4 123 1.6517 n -sy-o 43.660 107.500 SOURCE4 61 1.8720 o -sy-o 45.300 121.880 SOURCE3 46 0.9495 o -sy-oh 45.210 106.930 SOURCE3 8 0.7424 o -sy-os 44.040 108.310 SOURCE4 7 0.1222 o -sy-pe 37.280 106.900 SOURCE3 12 1.4524 o -sy-pf 37.280 106.900 SOURCE3 12 same_as_o-sy-pe o -sy-px 36.810 106.170 SOURCE3 6 0.7059 o -sy-py 37.840 106.670 SOURCE3 10 0.6478 o -sy-sx 46.420 106.330 SOURCE3 10 2.0456 o -sy-sy 46.560 106.190 SOURCE3 12 0.1754 py-sy-py 36.250 104.490 SOURCE3 1 0.0000 sx-sy-sx 56.860 101.990 SOURCE3 1 0.0000 sy-sy-sy 56.630 103.290 SOURCE3 1 0.0000 X -c -c -X 4 1.200 180.000 2.000 X -c -c1-X 2 0.000 180.000 2.000 X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X X -c -ch-X 2 0.000 180.000 2.000 X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6 X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230 X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -c -cc-X 4 11.500 180.000 2.000 statistic value X -c -cd-X 4 11.500 180.000 2.000 statistic value X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh) X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X X -c -ne-X 2 0.400 180.000 2.000 single bond X -c -nf-X 2 0.400 180.000 2.000 single bond X -c -na-X 4 5.800 180.000 -2.000 X -c -na-X 4 1.400 180.000 4.000 X -c -no-X 4 1.800 180.000 2.000 X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999 X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999 X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X X -c -pc-X 2 4.000 180.000 2.000 estimated X -c -pd-X 2 4.000 180.000 2.000 estimated X -c -pe-X 2 0.000 180.000 2.000 single bond X -c -pf-X 2 0.000 180.000 2.000 single bond X -c -p3-X 4 6.200 180.000 2.000 X -c -p4-X 4 5.400 180.000 2.000 X -c -px-X 4 5.400 180.000 2.000 X -c -p5-X 4 4.000 0.000 2.000 X -c -py-X 4 4.000 0.000 2.000 X -c -sh-X 2 4.500 180.000 2.000 X -c -ss-X 2 6.200 180.000 2.000 X -c -s4-X 4 0.800 180.000 2.000 X -c -sx-X 4 0.800 180.000 2.000 X -c -s6-X 6 3.000 0.000 2.000 X -c -sy-X 6 3.000 0.000 2.000 X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds X -c1-c2-X 2 0.000 180.000 2.000 X -c1-c3-X 3 0.000 180.000 2.000 X -c1-ca-X 2 0.000 180.000 2.000 X -c1-cb-X 2 0.000 180.000 2.000 X -c1-cc-X 2 0.000 180.000 2.000 X -c1-cd-X 2 0.000 180.000 2.000 X -c1-ce-X 2 0.000 180.000 2.000 X -c1-cf-X 2 0.000 180.000 2.000 X -c1-cu-X 2 0.000 180.000 2.000 X -c1-cv-X 2 0.000 180.000 2.000 X -c1-cx-X 3 0.000 180.000 2.000 X -c1-cy-X 3 0.000 180.000 2.000 X -c1-n -X 2 0.000 180.000 2.000 X -c1-n2-X 1 0.000 180.000 2.000 X -c1-n3-X 2 0.000 180.000 2.000 X -c1-n4-X 3 0.000 180.000 2.000 X -c1-na-X 2 0.000 180.000 2.000 X -c1-nb-X 2 0.000 180.000 2.000 X -c1-nc-X 2 0.000 180.000 2.000 X -c1-nd-X 2 0.000 180.000 2.000 X -c1-ne-X 2 0.000 180.000 2.000 X -c1-nf-X 2 0.000 180.000 2.000 X -c1-nh-X 2 0.000 180.000 2.000 X -c1-no-X 2 0.000 180.000 2.000 X -c1-oh-X 1 0.000 180.000 2.000 X -c1-os-X 1 0.000 180.000 2.000 X -c1-p2-X 1 0.000 180.000 2.000 X -c1-pb-X 1 0.000 180.000 2.000 X -c1-pc-X 1 0.000 180.000 2.000 X -c1-pd-X 1 0.000 180.000 2.000 X -c1-pe-X 1 0.000 180.000 2.000 X -c1-pf-X 1 0.000 180.000 2.000 X -c1-p3-X 2 0.000 180.000 2.000 X -c1-p4-X 2 0.000 180.000 2.000 X -c1-px-X 2 0.000 180.000 2.000 X -c1-p5-X 3 0.000 180.000 2.000 X -c1-py-X 3 0.000 180.000 2.000 X -c1-s2-X 1 0.000 180.000 2.000 X -c1-sh-X 1 0.000 180.000 2.000 X -c1-ss-X 1 0.000 180.000 2.000 X -c1-s4-X 2 0.000 180.000 2.000 X -c1-sx-X 2 0.000 180.000 2.000 X -c1-s6-X 3 0.000 180.000 2.000 X -c1-sy-X 3 0.000 180.000 2.000 X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6 X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99 X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94 X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94 X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94 X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6 X -c2-n -X 4 2.600 180.000 2.000 X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99 X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99 X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99 X -ce-ne-X 2 1.600 180.000 2.000 single bond X -cf-nf-X 2 1.600 180.000 2.000 single bond X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94 X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94 X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94 X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94 X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94 X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94 X -c2-n3-X 4 1.200 180.000 2.000 intrpol. X -c2-n4-X 6 0.000 180.000 3.000 intrpol. X -c2-na-X 4 2.500 180.000 2.000 X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94 X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94 X -c2-nh-X 4 2.700 180.000 2.000 X -c2-no-X 4 3.000 180.000 2.000 X -c2-oh-X 2 2.100 180.000 2.000 parm99 X -c2-os-X 2 2.100 180.000 2.000 parm99 X -c2-p2-X 2 13.300 180.000 2.000 double bond X -c2-pe-X 2 13.300 180.000 2.000 double bond X -c2-pf-X 2 13.300 180.000 2.000 double bond X -ce-pf-X 2 13.300 180.000 2.000 double bond X -ce-pe-X 2 1.900 180.000 2.000 single bond X -cf-pf-X 2 1.900 180.000 2.000 single bond X -c2-pc-X 2 9.500 180.000 2.000 estimated X -c2-pd-X 2 9.500 180.000 2.000 estimated X -cc-pc-X 2 9.500 180.000 2.000 estimated X -cc-pd-X 2 9.500 180.000 2.000 estimated X -cd-pc-X 2 9.500 180.000 2.000 estimated X -cd-pd-X 2 9.500 180.000 2.000 estimated X -c2-p3-X 4 1.800 180.000 2.000 X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!! X -c2-px-X 4 1.300 0.000 2.000 X -ce-px-X 4 1.300 0.000 2.000 X -cf-px-X 4 1.300 0.000 2.000 X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!! X -c2-py-X 6 8.600 180.000 2.000 X -ce-py-X 6 8.600 180.000 2.000 X -cf-py-X 6 8.600 180.000 2.000 X -c2-sh-X 2 1.000 180.000 2.000 X -c2-ss-X 2 2.200 180.000 2.000 X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!! X -c2-sx-X 4 2.400 0.000 2.000 X -ce-sx-X 4 2.400 0.000 2.000 X -cf-sx-X 4 2.400 0.000 2.000 X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!! X -c2-sy-X 6 7.600 180.000 2.000 X -ce-sy-X 6 7.600 180.000 2.000 X -cf-sy-X 6 7.600 180.000 2.000 X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230 X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230 X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230 X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230 X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999 X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230 X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230 X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230 X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230 X -c3-p2-X 3 0.800 180.000 2.000 X -c3-pe-X 3 0.800 180.000 2.000 X -c3-pf-X 3 0.800 180.000 2.000 X -c3-p3-X 6 0.800 0.000 3.000 X -c3-p4-X 6 0.800 0.000 3.000 X -c3-px-X 6 0.800 0.000 3.000 X -c3-p5-X 9 0.200 0.000 3.000 X -c3-py-X 9 0.200 0.000 3.000 X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230 X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230 X -c3-s4-X 6 1.200 0.000 3.000 X -c3-sx-X 6 1.200 0.000 3.000 X -c3-s6-X 9 1.300 0.000 3.000 X -c3-sy-X 9 1.300 0.000 3.000 X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6 X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol. X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol. X -ca-n -X 4 1.800 180.000 2.000 X -ca-n2-X 2 0.000 180.000 3.000 X -ca-ne-X 2 0.000 180.000 3.000 X -ca-nf-X 2 0.000 180.000 3.000 X -ca-n4-X 4 7.000 0.000 2.000 X -ca-na-X 4 1.200 180.000 2.000 X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X X -ca-nh-X 4 4.200 180.000 2.000 X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X X -ca-no-X 4 2.400 180.000 2.000 X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99 X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X X -ca-p2-X 2 1.200 180.000 2.000 X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol X -ca-p3-X 4 0.000 180.000 2.000 X -ca-p4-X 4 2.100 180.000 2.000 X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X X -ca-p5-X 6 8.800 180.000 2.000 X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X X -ca-sh-X 2 0.000 180.000 2.000 X -ca-ss-X 2 0.800 180.000 2.000 X -ca-s4-X 4 1.200 0.000 2.000 X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X X -ca-s6-X 6 7.800 180.000 2.000 X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94 X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94 X -n -n -X 4 4.600 0.000 2.000 X -n -n2-X 2 0.800 0.000 2.000 X -n -ne-X 2 0.800 0.000 2.000 X -n -nf-X 2 0.800 0.000 2.000 X -n -n3-X 4 4.300 0.000 2.000 X -n -n4-X 4 3.800 0.000 2.000 X -n -na-X 4 2.800 0.000 2.000 X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -nh-X 4 4.400 0.000 2.000 X -n -no-X 4 5.500 180.000 2.000 X -n -oh-X 2 3.000 0.000 2.000 X -n -os-X 2 2.200 0.000 2.000 X -n -p2-X 2 2.000 180.000 2.000 X -n -pe-X 2 2.000 180.000 2.000 X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol. X -n -pd-X 2 2.000 180.000 2.000 X -n -p3-X 4 9.000 0.000 2.000 X -n -p4-X 4 1.300 0.000 2.000 X -n -px-X 4 1.300 0.000 2.000 X -n -p5-X 6 13.200 180.000 2.000 X -n -py-X 6 13.200 180.000 2.000 X -n -sh-X 2 2.200 0.000 2.000 X -n -ss-X 2 3.000 0.000 2.000 X -n -s4-X 4 6.000 0.000 3.000 X -n -sx-X 4 6.000 0.000 3.000 X -n -s6-X 6 6.600 180.000 2.000 X -n -sy-X 6 6.600 180.000 2.000 X -n1-c2-X 2 0.000 180.000 2.000 X -n1-c3-X 3 0.000 180.000 2.000 X -n1-ca-X 2 0.000 180.000 2.000 X -n1-cb-X 2 0.000 180.000 2.000 X -n1-cc-X 2 0.000 180.000 2.000 X -n1-cd-X 2 0.000 180.000 2.000 X -n1-ce-X 2 0.000 180.000 2.000 X -n1-cf-X 2 0.000 180.000 2.000 X -n1-cu-X 2 0.000 180.000 2.000 X -n1-cv-X 2 0.000 180.000 2.000 X -n1-cx-X 3 0.000 180.000 2.000 X -n1-cy-X 3 0.000 180.000 2.000 X -n1-n -X 2 0.000 180.000 2.000 X -n1-n1-X 1 0.000 180.000 2.000 X -n1-n2-X 1 0.000 180.000 2.000 X -n1-n3-X 2 0.000 180.000 2.000 X -n1-n4-X 3 0.000 180.000 2.000 X -n1-na-X 2 0.000 180.000 2.000 X -n1-nb-X 2 0.000 180.000 2.000 X -n1-nc-X 2 0.000 180.000 2.000 X -n1-nd-X 2 0.000 180.000 2.000 X -n1-ne-X 2 0.000 180.000 2.000 X -n1-nf-X 2 0.000 180.000 2.000 X -n1-nh-X 2 0.000 180.000 2.000 X -n1-no-X 2 0.000 180.000 2.000 X -n1-oh-X 1 0.000 180.000 2.000 X -n1-os-X 1 0.000 180.000 2.000 X -n1-p2-X 1 0.000 180.000 2.000 X -n1-pb-X 1 0.000 180.000 2.000 X -n1-pc-X 1 0.000 180.000 2.000 X -n1-pd-X 1 0.000 180.000 2.000 X -n1-pe-X 1 0.000 180.000 2.000 X -n1-pf-X 1 0.000 180.000 2.000 X -n1-p3-X 2 0.000 180.000 2.000 X -n1-p4-X 2 0.000 180.000 2.000 X -n1-px-X 2 0.000 180.000 2.000 X -n1-p5-X 3 0.000 180.000 2.000 X -n1-py-X 3 0.000 180.000 2.000 X -n1-s2-X 1 0.000 180.000 2.000 X -n1-sh-X 1 0.000 180.000 2.000 X -n1-ss-X 1 0.000 180.000 2.000 X -n1-s4-X 2 0.000 180.000 2.000 X -n1-sx-X 2 0.000 180.000 2.000 X -n1-s6-X 3 0.000 180.000 2.000 X -n1-sy-X 3 0.000 180.000 2.000 X -n2-n2-X 1 3.000 180.000 -2.000 double bond X -n2-n2-X 1 2.800 0.000 1.000 double bond X -n2-ne-X 1 3.000 180.000 -2.000 double bond X -n2-ne-X 1 2.800 0.000 1.000 double bond X -n2-nf-X 1 3.000 180.000 -2.000 double bond X -n2-nf-X 1 2.800 0.000 1.000 double bond X -ne-nf-X 1 3.000 180.000 -2.000 double bond X -ne-nf-X 1 2.800 0.000 1.000 double bond X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X X -n2-nc-X 1 2.800 0.000 1.000 X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X X -n2-nd-X 1 2.800 0.000 1.000 X -n2-n3-X 2 12.200 180.000 2.000 X -ne-n3-X 2 12.200 180.000 2.000 X -nf-n3-X 2 12.200 180.000 2.000 X -n2-n4-X 3 24.000 180.000 2.000 X -ne-n4-X 3 24.000 180.000 2.000 X -nf-n4-X 3 24.000 180.000 2.000 X -n2-na-X 2 3.400 180.000 2.000 X -ne-na-X 2 3.400 180.000 2.000 X -nf-na-X 2 3.400 180.000 2.000 X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol. X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol. X -n2-nh-X 2 5.600 180.000 2.000 X -ne-nh-X 2 5.600 180.000 2.000 X -nf-nh-X 2 5.600 180.000 2.000 X -n2-no-X 2 1.500 180.000 2.000 X -ne-no-X 2 1.500 180.000 2.000 X -nf-no-X 2 1.500 180.000 2.000 X -n2-oh-X 1 3.200 180.000 2.000 X -ne-oh-X 1 3.200 180.000 2.000 X -nf-oh-X 1 3.200 180.000 2.000 X -n2-os-X 1 3.000 180.000 2.000 X -ne-os-X 1 3.000 180.000 2.000 X -nf-os-X 1 3.000 180.000 2.000 X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol. X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol. X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol. X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol. X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol. X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol. X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol. X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol. X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol. X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol. X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol. X -ne-pe-X 1 0.600 0.000 1.000 single bond X -nf-pf-X 1 0.600 0.000 1.000 single bond X -n2-p3-X 2 4.200 180.000 2.000 X -n2-p4-X 2 13.300 180.000 2.000 estimated !!! X -ne-p4-X 2 13.300 180.000 2.000 estimated !!! X -nf-p4-X 2 13.300 180.000 2.000 estimated !!! X -n2-p5-X 3 20.000 180.000 2.000 estimated !!! X -ne-p5-X 3 3.000 180.000 3.000 X -nf-p5-X 3 3.000 180.000 3.000 X -ne-px-X 3 3.000 180.000 3.000 X -nf-px-X 3 3.000 180.000 3.000 X -n2-sh-X 1 2.100 180.000 2.000 X -ne-sh-X 1 2.100 180.000 2.000 X -nf-sh-X 1 2.100 180.000 2.000 X -n2-ss-X 1 2.800 180.000 -2.000 X -n2-ss-X 1 1.300 180.000 1.000 X -ne-ss-X 1 2.800 180.000 -2.000 X -ne-ss-X 1 1.300 180.000 1.000 X -nf-ss-X 1 2.800 180.000 -2.000 X -nf-ss-X 1 1.300 180.000 1.000 X -n2-s4-X 2 13.300 180.000 2.000 estimated !!! X -ne-sx-X 2 3.000 180.000 3.000 X -nf-sx-X 2 3.000 180.000 3.000 X -n2-s6-X 3 20.000 180.000 2.000 estimated !!! X -ne-sy-X 3 1.500 180.000 -3.000 X -ne-sy-X 3 20.400 180.000 1.000 X -nf-sy-X 3 1.500 180.000 -3.000 X -nf-sy-X 3 20.400 180.000 1.000 X -n3-n3-X 4 9.000 0.000 2.000 X -n3-n4-X 6 1.500 0.000 3.000 X -n3-na-X 4 6.400 0.000 2.000 X -n3-nh-X 4 7.600 0.000 2.000 X -n3-no-X 4 16.000 180.000 2.000 X -n3-oh-X 1 2.200 0.000 2.000 X -n3-os-X 1 1.800 0.000 2.000 X -n3-p2-X 2 6.400 180.000 2.000 X -n3-pe-X 2 6.400 180.000 2.000 X -n3-pf-X 2 6.400 180.000 2.000 X -n3-p3-X 4 9.400 0.000 2.000 X -n3-p4-X 4 8.400 180.000 2.000 X -n3-px-X 4 8.400 180.000 2.000 X -n3-p5-X 6 18.000 180.000 2.000 X -n3-py-X 6 18.000 180.000 2.000 X -n3-sh-X 1 3.100 0.000 2.000 X -n3-ss-X 1 2.600 0.000 2.000 X -n3-s4-X 4 15.000 0.000 2.000 X -n3-sx-X 4 15.000 0.000 2.000 X -n3-s6-X 6 18.800 0.000 2.000 X -n3-sy-X 6 18.800 0.000 2.000 X -n4-n4-X 9 1.700 0.000 3.000 X -n4-na-X 6 1.400 0.000 3.000 X -n4-nh-X 6 1.100 0.000 3.000 X -n4-no-X 6 0.500 180.000 3.000 X -n4-oh-X 3 1.000 0.000 3.000 X -n4-os-X 3 1.700 0.000 3.000 X -n4-p2-X 3 0.500 180.000 3.000 X -n4-pe-X 3 0.500 180.000 3.000 X -n4-pf-X 3 0.500 180.000 3.000 X -n4-p3-X 6 0.900 0.000 3.000 X -n4-p4-X 4 0.200 0.000 3.000 X -n4-px-X 4 0.200 0.000 3.000 X -n4-p5-X 9 0.800 0.000 3.000 X -n4-py-X 9 0.800 0.000 3.000 X -n4-sh-X 3 2.000 0.000 3.000 X -n4-ss-X 3 1.000 0.000 3.000 X -n4-s4-X 6 1.700 0.000 3.000 X -n4-sx-X 6 1.700 0.000 3.000 X -n4-s6-X 9 1.200 0.000 3.000 X -n4-sy-X 9 1.200 0.000 3.000 X -na-na-X 4 3.600 0.000 2.000 X -na-nh-X 4 4.800 0.000 2.000 X -na-no-X 4 24.000 180.000 2.000 X -na-oh-X 2 2.000 0.000 2.000 X -na-os-X 2 1.300 0.000 2.000 X -na-p2-X 1 1.000 180.000 2.000 X -na-pe-X 1 1.000 180.000 2.000 X -na-pf-X 1 1.000 180.000 2.000 X -na-p3-X 4 5.800 0.000 2.000 X -na-p4-X 4 4.400 0.000 3.000 X -na-px-X 4 4.400 0.000 3.000 X -na-p5-X 6 5.000 180.000 2.000 X -na-py-X 6 5.000 180.000 2.000 X -na-sh-X 2 3.600 0.000 2.000 X -na-ss-X 2 15.600 0.000 2.000 X -na-s4-X 4 4.200 0.000 2.000 X -na-sx-X 4 4.200 0.000 2.000 X -na-s6-X 6 22.000 180.000 2.000 X -na-sy-X 6 22.000 180.000 2.000 X -nh-nh-X 4 7.200 180.000 3.000 X -nh-no-X 4 10.200 180.000 2.000 X -nh-oh-X 2 3.000 0.000 2.000 X -nh-os-X 2 3.000 0.000 1.000 X -nh-p2-X 2 2.800 180.000 2.000 X -nh-pe-X 2 2.800 180.000 2.000 X -nh-pf-X 2 2.800 180.000 2.000 X -nh-p3-X 4 9.400 0.000 2.000 X -nh-p4-X 4 4.700 0.000 3.000 X -nh-px-X 4 4.700 0.000 3.000 X -nh-p5-X 6 4.800 0.000 2.000 X -nh-py-X 6 4.800 0.000 2.000 X -nh-sh-X 2 3.200 0.000 2.000 X -nh-ss-X 2 4.200 0.000 2.000 X -nh-s4-X 4 3.000 0.000 -2.000 X -nh-s4-X 4 0.400 180.000 3.000 X -nh-sx-X 4 3.000 0.000 -2.000 X -nh-sx-X 4 0.400 180.000 3.000 X -nh-s6-X 6 0.600 180.000 2.000 X -nh-sy-X 6 0.600 180.000 2.000 X -no-no-X 4 1.600 180.000 -4.000 X -no-no-X 4 7.200 180.000 2.000 X -no-oh-X 2 7.800 180.000 2.000 X -no-os-X 2 6.000 180.000 2.000 X -no-p2-X 1 0.300 180.000 2.000 X -no-pe-X 1 0.300 180.000 2.000 X -no-pf-X 1 0.300 180.000 2.000 X -no-p3-X 4 7.600 180.000 2.000 X -no-p4-X 4 2.300 180.000 2.000 X -no-px-X 4 2.300 180.000 2.000 X -no-p5-X 6 14.400 0.000 -2.000 X -no-p5-X 6 2.400 0.000 3.000 X -no-py-X 6 14.400 0.000 -2.000 X -no-py-X 6 2.400 0.000 3.000 X -no-sh-X 2 4.600 180.000 2.000 X -no-ss-X 2 5.400 180.000 2.000 X -no-s4-X 4 10.400 180.000 2.000 X -no-sx-X 4 10.400 180.000 2.000 X -no-s6-X 6 2.000 0.000 2.000 X -no-sy-X 6 2.000 0.000 2.000 X -oh-oh-X 1 1.600 0.000 2.000 X -oh-os-X 1 1.600 0.000 2.000 X -oh-p2-X 1 1.500 180.000 2.000 X -oh-pe-X 1 1.500 180.000 2.000 X -oh-pf-X 1 1.500 180.000 2.000 X -oh-p3-X 2 0.800 180.000 3.000 X -oh-p4-X 2 1.400 0.000 1.000 X -oh-px-X 2 1.400 0.000 1.000 X -oh-p5-X 3 1.600 0.000 3.000 X -oh-py-X 3 1.600 0.000 3.000 X -oh-sh-X 1 2.400 0.000 2.000 X -oh-ss-X 1 2.400 0.000 2.000 X -oh-s4-X 2 10.000 0.000 1.000 X -oh-sx-X 2 10.000 0.000 1.000 X -oh-s6-X 3 28.500 180.000 1.000 X -oh-sy-X 3 28.500 180.000 1.000 X -os-os-X 1 1.000 0.000 1.000 X -os-ss-X 1 2.200 0.000 2.000 X -os-sh-X 1 1.800 0.000 2.000 X -os-s4-X 2 3.300 0.000 3.000 X -os-sx-X 2 3.300 0.000 3.000 X -os-s6-X 3 3.600 180.000 2.000 X -os-sy-X 3 3.600 180.000 2.000 X -os-p2-X 1 3.000 180.000 -2.000 X -os-p2-X 1 2.000 180.000 1.000 X -os-pe-X 1 3.000 180.000 -2.000 X -os-pe-X 1 2.000 180.000 1.000 X -os-pf-X 1 3.000 180.000 -2.000 X -os-pf-X 1 2.000 180.000 1.000 X -os-p3-X 2 4.400 0.000 2.000 X -os-p4-X 2 2.100 180.000 2.000 X -os-px-X 2 2.100 180.000 2.000 X -os-p5-X 3 2.400 0.000 2.000 X -os-py-X 3 2.400 0.000 2.000 X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol. X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol. X -pe-pe-X 1 1.200 180.000 2.000 single bond X -pf-pf-X 1 1.200 180.000 2.000 single bond X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol. X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol. X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol. X -p2-p3-X 2 2.400 0.000 1.000 X -pe-p3-X 2 2.400 0.000 1.000 X -pf-p3-X 2 2.400 0.000 1.000 X -p2-p4-X 2 13.300 180.000 2.000 estimated !!! X -pe-px-X 2 4.900 0.000 2.000 X -pf-px-X 2 4.900 0.000 2.000 X -p2-p5-X 3 20.000 180.000 2.000 estimated !!! X -pe-py-X 3 5.700 0.000 1.000 X -pf-py-X 3 5.700 0.000 1.000 X -p2-sh-X 1 1.400 180.000 2.000 X -pe-sh-X 1 1.400 180.000 2.000 X -pf-sh-X 1 1.400 180.000 2.000 X -p2-ss-X 1 1.400 180.000 2.000 X -pe-ss-X 1 1.400 180.000 2.000 X -pf-ss-X 1 1.400 180.000 2.000 X -p2-s4-X 2 13.300 180.000 2.000 estimated !!! X -pe-sx-X 2 3.000 0.000 2.000 X -pf-sx-X 2 3.000 0.000 2.000 X -p2-s6-X 3 20.000 180.000 2.000 estimated !!! X -pe-sy-X 3 1.200 180.000 3.000 X -pf-sy-X 3 1.200 180.000 3.000 X -p3-p3-X 4 2.000 0.000 3.000 X -p3-p4-X 4 3.600 0.000 1.000 X -p3-px-X 4 3.600 0.000 1.000 X -p3-p5-X 6 11.000 180.000 2.000 X -p3-py-X 6 11.000 180.000 2.000 X -p3-sh-X 2 9.200 0.000 2.000 X -p3-ss-X 2 2.300 0.000 3.000 X -p3-s4-X 4 15.400 0.000 2.000 X -p3-sx-X 4 15.400 0.000 2.000 X -p3-s6-X 6 1.600 0.000 3.000 X -p3-sy-X 6 1.600 0.000 3.000 X -p4-p4-X 4 26.600 180.000 2.000 estimated !!! X -px-px-X 4 5.800 180.000 2.000 X -p4-p5-X 6 39.900 180.000 2.000 estimated !!! X -px-py-X 6 1.900 180.000 2.000 X -p4-s4-X 4 26.600 180.000 2.000 estimated !!! X -px-sx-X 4 3.400 0.000 1.000 X -p4-s6-X 6 39.900 180.000 2.000 estimated !!! X -px-sy-X 6 0.700 0.000 3.000 X -p4-sh-X 2 0.500 180.000 1.000 X -px-sh-X 2 0.500 180.000 1.000 X -p4-ss-X 2 1.200 180.000 2.000 X -px-ss-X 2 1.200 180.000 2.000 X -p5-p5-X 9 60.000 180.000 2.000 estimated !!! X -py-py-X 9 5.400 0.000 2.000 X -p5-sh-X 3 0.900 0.000 3.000 X -py-sh-X 3 0.900 0.000 3.000 X -p5-ss-X 3 11.400 180.000 2.000 X -py-ss-X 3 11.400 180.000 2.000 X -p5-s4-X 6 40.000 180.000 2.000 estimated !!! X -py-sx-X 6 1.600 0.000 3.000 X -p5-s6-X 9 60.000 180.000 2.000 estimated !!! X -py-sy-X 9 2.500 0.000 3.000 X -sh-sh-X 1 5.600 0.000 3.000 X -sh-ss-X 1 5.300 0.000 3.000 X -sh-s4-X 2 1.400 0.000 3.000 X -sh-sx-X 2 1.400 0.000 3.000 X -sh-s6-X 3 14.000 180.000 2.000 X -sh-sy-X 3 14.000 180.000 2.000 X -ss-ss-X 1 0.000 0.000 3.000 X -ss-s4-X 2 0.600 0.000 3.000 X -ss-sx-X 2 0.600 0.000 3.000 X -ss-s6-X 3 9.200 180.000 2.000 X -ss-sy-X 3 9.200 180.000 2.000 X -s4-s4-X 4 26.600 180.000 2.000 estimated !!! X -sx-sx-X 4 2.500 0.000 3.000 X -s4-s6-X 6 40.000 180.000 2.000 estimated !!! X -sx-sy-X 6 26.000 180.000 2.000 X -s6-s6-X 9 60.000 180.000 2.000 estimated !!! X -sy-sy-X 9 1.400 180.000 2.000 c3-c -sh-hs 1 2.250 180.000 -2.000 c3-c -sh-hs 1 1.300 180.000 1.000 c2-c2-ss-c3 1 1.100 180.000 -2.000 c2-c2-ss-c3 1 0.700 180.000 3.000 c2-c2-n -c 1 0.650 180.000 -2.000 c2-c2-n -c 1 1.200 180.000 1.000 c -n -p2-c2 1 1.000 180.000 -2.000 c -n -p2-c2 1 1.900 180.000 1.000 n -c3-c -n 1 1.700 180.000 -1. n -c3-c -n 1 2.000 180.000 2. c -n -c3-c 1 0.850 180.000 -2. c -n -c3-c 1 0.800 0.000 1. c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94 c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94 c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94 c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94 c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94 c2-ne-p5-o 1 0.00 0.0 -3. c2-ne-p5-o 1 2.30 0.0 1. c2-nf-p5-o 1 0.00 0.0 -3. c2-nf-p5-o 1 2.30 0.0 1. ce-ne-p5-o 1 0.00 0.0 -3. ce-ne-p5-o 1 2.30 0.0 1. ce-nf-p5-o 1 0.00 0.0 -3. ce-nf-p5-o 1 2.30 0.0 1. cf-ne-p5-o 1 0.00 0.0 -3. cf-ne-p5-o 1 2.30 0.0 1. cf-nf-p5-o 1 0.00 0.0 -3. cf-nf-p5-o 1 2.30 0.0 1. hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230 hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230 c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230 c3-n3-nh-ca 1 1.90 0.0 -2. c3-n3-nh-ca 1 1.90 0.0 3. c3-n3-p5-o 1 3.00 180.0 -2. c3-n3-p5-o 1 2.30 0.0 3. ca-nh-oh-ho 1 1.20 0.0 -1. ca-nh-oh-ho 2 3.00 0.0 2. oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 oh-p5-os-c3 1 1.20 0.0 2. gg> 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 0.00 0.0 -3. Junmei et al, 1999 f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999 cl-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999 br-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999 h1-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999 h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 h1-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999 h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 h1-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 h1-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 h1-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 hc-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999 hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999 hc-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999 hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999 hc-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999 hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999 hc-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999 hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999 hc-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999 hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999 X -o -c -o 1.1 180. 2. JCC,7,(1986),230 X -X -c -o 10.5 180. 2. JCC,7,(1986),230 X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes X -X -n -hn 1.1 180. 2. JCC,7,(1986),230 X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230 X -X -na-hn 1.1 180. 2. JCC,7,(1986),230 X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230 X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230 c -c2-c2-c3 1.1 180. 2. dac guess, 9/94 c -ca-ca-c3 1.1 180. 2. dac guess, 9/94 c -c3-n -hn 1.1 180. 2. Junmei et al.1999 c -c3-n -o 1.1 180. 2. Junmei et al.1999 c2-c2-na-c3 1.1 180. 2. c2-c -c2-c3 1.1 180. 2. c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999 c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999 c2-hc-c -o 1.1 180. 2. Junmei et al.1999 c3-o -c -oh 1.1 180. 2. c3-c2-c2-n2 1.1 180. 2. c3-c2-c2-na 1.1 180. 2. c3-ca-ca-n2 1.1 180. 2. c3-ca-ca-na 1.1 180. 2. ca-ca-ca-c2 1.1 180. 2. ca-ca-ca-c3 1.1 180. 2. ca-ca-ca-f 1.1 180. 2. Junmei et al.1999 ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999 ca-ca-ca-br 1.1 180. 2. Junmei et al.1999 ca-ca-ca-i 1.1 180. 2. Junmei et al.1999 ca-ca-c -oh 1.1 180. 2. (not used in tyr!) ca-ca-na-c3 1.1 180. 2. ca-c -ca-c3 1.1 180. 2. ca-hc-c -o 1.1 180. 2. Junmei et al.1999 ca-n2-ca-n2 1.1 180. 2. dac, 10/94 hc-o -c -oh 1.1 180. 2. Junmei et al.1999 hc-o -c -os 1.1 180. 2. n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94 n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94 na-n2-ca-n2 1.1 180. 2. dac, 10/94 hw ow 0000. 0000. 4. flag for fast water MOD4 RE h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963 h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963 h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963 h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor ha 1.4590 0.0150 Spellmeyer hc 1.4870 0.0157 OPLS hn 0.6000 0.0157 !Ferguson base pair geom. ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 hp 0.6000 0.0157 same to hs (be careful !) hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657 hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963 o 1.6612 0.2100 OPLS oh 1.7210 0.2104 OPLS os 1.6837 0.1700 OPLS ether ow 1.7683 0.1520 TIP3P water model c 1.9080 0.0860 OPLS c1 1.9080 0.2100 cp C DLM 11/2007 well depth from OPLS replacing 0.0860 c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C c3 1.9080 0.1094 OPLS ca 1.9080 0.0860 OPLS cc 1.9080 0.0860 OPLS cd 1.9080 0.0860 OPLS ce 1.9080 0.0860 OPLS cf 1.9080 0.0860 OPLS cg 1.9080 0.2100 DLM 12/2007 as c1 ch 1.9080 0.2100 DLM 12/2007 as c1 cp 1.9080 0.0860 OPLS cq 1.9080 0.0860 OPLS cu 1.9080 0.0860 OPLS cv 1.9080 0.0860 OPLS cx 1.9080 0.0860 OPLS cy 1.9080 0.0860 OPLS cz 1.9080 0.0860 OPLS n 1.8240 0.1700 OPLS n1 1.8240 0.1700 OPLS n2 1.8240 0.1700 OPLS n3 1.8240 0.1700 OPLS n4 1.8240 0.1700 OPLS na 1.8240 0.1700 OPLS nb 1.8240 0.1700 OPLS nc 1.8240 0.1700 OPLS nd 1.8240 0.1700 OPLS ne 1.8240 0.1700 OPLS nf 1.8240 0.1700 OPLS nh 1.8240 0.1700 OPLS no 1.8240 0.1700 OPLS s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's p2 2.1000 0.2000 JCC,7,(1986),230; p3 2.1000 0.2000 JCC,7,(1986),230; p4 2.1000 0.2000 JCC,7,(1986),230; p5 2.1000 0.2000 JCC,7,(1986),230; pb 2.1000 0.2000 JCC,7,(1986),230; px 2.1000 0.2000 JCC,7,(1986),230; py 2.1000 0.2000 JCC,7,(1986),230; f 1.75 0.061 Gough et al. JCC 13,(1992),963. cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3 br 2.02 0.420 Junmei, 2010 i 2.15 0.50 Junmei, 2010 END --------------------------------------------------------------------------------------------------------------------------- This is an improved version of gaff 1.0. We have modified some parameters according to users' feedback. We would like to thank users who provide nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We are in a process of developing a new generation of general amber force field (gaff2). This version is a meta-version between gaff1 and gaff2. !!!Suggestions/criticisms/comments are always welcome !!! --------------------------------------------------------------------------- Equilibrium Sources SOURCE1 Authors: Frank H. Allen, Olga Kennard and David G. Watson Title : Tables of Bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19 SOURCE2 Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. Title : Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619 SOURCE3 Optimized geometries at MP2/6-31G* level SOURCE4 Optimized geometries at B3LYP/6-31G* level Bond stretching parameter format atom_type force_constant equ. length source_ID occurrence rmsd xx-yy 581.1 1.288 SOURCE1 103 0.0100 atom_type force_constant equ. angle source_ID occurrence rmsd xx-yy-zz 35.450 103.620 SOURCE3 3 0.7078 --------------------------------------------------------------------------- Major changes from gaff.dat version 1.0 1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole) only have cc or cd atom types (no c2). This is suggested by Gabriel Rocklin from UCSF. This modification improves the planarity of multiple-ring systems 2. New van der Waals parameters have been developed for br and i atom types. The current parameters can well reproduce the experimental density data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and 1.84, respectively. (Junmei, unpublished result) 3. New van der Waals parameters have been suggested by David Mobley for c1, cg and ch atom types. The justification of the changes is discussed at http://dx.doi.org/10.1021/ct800409d 4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed or experimental drugs/bio-actives. Reliable bond length and bond angle equilibrium parameters were obtained by statistics: each bond length parameter must show up in at least five times and has a rmsd smaller than 0.02 angstroms; each bond angle parameter must show up at least five times and has a rmsd smaller than 2.5 degrees. Those new parameters not showing up in old gaff were directly added into gaff 1.x; and some low-quality gaff parameters which show up less than five times or have large rmsd values (>0.02 angstroms for bond length and >5 degrees for bond angles) were replaced with those newly generated. Here are the numbers: Bond length: 59 low quality parameters were replaced and 56 new parameters were introduced. Bond angle: 437 low quality parameters were replaced and 618 new parameters were introduced. ---------------------------------------------------------------------------