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comparison CADDSuite-1.6/data/OpenBabel/gaff.dat @ 18:026f5a483650 draft default tip

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author marcel
date Sun, 30 Nov 2014 03:47:45 -0500
parents 25a03362403c
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17:25a03362403c 18:026f5a483650
1 AMBER General Force Field for organic molecules (Version 1.4, March 2010) add. info. at the end
2 c 12.01 0.616 Sp2 C carbonyl group
3 c1 12.01 0.360 Sp C
4 c2 12.01 0.360 Sp2 C
5 c3 12.01 0.878 Sp3 C
6 ca 12.01 0.360 Sp2 C in pure aromatic systems
7 cp 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys.
8 cq 12.01 0.360 Head Sp2 C that connect two rings in biphenyl sys. identical to cp
9 cc 12.01 0.360 Sp2 carbons in non-pure aromatic systems
10 cd 12.01 0.360 Sp2 carbons in non-pure aromatic systems, identical to cc
11 ce 12.01 0.360 Inner Sp2 carbons in conjugated systems
12 cf 12.01 0.360 Inner Sp2 carbons in conjugated systems, identical to ce
13 cg 12.01 0.360 Inner Sp carbons in conjugated systems
14 ch 12.01 0.360 Inner Sp carbons in conjugated systems, identical to cg
15 cx 12.01 0.360 Sp3 carbons in triangle systems
16 cy 12.01 0.360 Sp3 carbons in square systems
17 cu 12.01 0.360 Sp2 carbons in triangle systems
18 cv 12.01 0.360 Sp2 carbons in square systems
19 cz 12.01 0.360 Sp2 carbon in guanidine group
20 h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group
21 h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group
22 h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group
23 h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group
24 h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group
25 ha 1.008 0.135 H bonded to aromatic carbon
26 hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group
27 hn 1.008 0.161 H bonded to nitrogen atoms
28 ho 1.008 0.135 Hydroxyl group
29 hp 1.008 0.135 H bonded to phosphate
30 hs 1.008 0.135 Hydrogen bonded to sulphur
31 hw 1.008 0.135 Hydrogen in water
32 hx 1.008 0.135 H bonded to C next to positively charged group
33 f 19.00 0.320 Fluorine
34 cl 35.45 1.910 Chlorine
35 br 79.90 2.880 Bromine
36 i 126.9 4.690 Iodine
37 n 14.01 0.530 Sp2 nitrogen in amide groups
38 n1 14.01 0.530 Sp N
39 n2 14.01 0.530 aliphatic Sp2 N with two connected atoms
40 n3 14.01 0.530 Sp3 N with three connected atoms
41 n4 14.01 0.530 Sp3 N with four connected atoms
42 na 14.01 0.530 Sp2 N with three connected atoms
43 nb 14.01 0.530 Sp2 N in pure aromatic systems
44 nc 14.01 0.530 Sp2 N in non-pure aromatic systems
45 nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc
46 ne 14.01 0.530 Inner Sp2 N in conjugated systems
47 nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne
48 nh 14.01 0.530 Amine N connected one or more aromatic rings
49 no 14.01 0.530 Nitro N
50 o 16.00 0.434 Oxygen with one connected atom
51 oh 16.00 0.465 Oxygen in hydroxyl group
52 os 16.00 0.465 Ether and ester oxygen
53 ow 16.00 0.465 Oxygen in water
54 p2 30.97 1.538 Phosphate with two connected atoms
55 p3 30.97 1.538 Phosphate with three connected atoms, such as PH3
56 p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2
57 p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3
58 pb 30.97 1.538 Sp2 P in pure aromatic systems
59 pc 30.97 1.538 Sp2 P in non-pure aromatic systems
60 pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc
61 pe 30.97 1.538 Inner Sp2 P in conjugated systems
62 pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe
63 px 30.97 1.538 Special p4 in conjugated systems
64 py 30.97 1.538 Special p5 in conjugated systems
65 s 32.06 2.900 S with one connected atom
66 s2 32.06 2.900 S with two connected atom, involved at least one double bond
67 s4 32.06 2.900 S with three connected atoms
68 s6 32.06 2.900 S with four connected atoms
69 sh 32.06 2.900 Sp3 S connected with hydrogen
70 ss 32.06 2.900 Sp3 S in thio-ester and thio-ether
71 sx 32.06 2.900 Special s4 in conjugated systems
72 sy 32.06 2.900 Special s6 in conjugated systems
73
74 hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss
75 ow-hw 553.0 0.9572 TIP3P_Water 1
76 br-br 123.2 2.5420 SOURCE1 4 0.0000
77 br-c1 352.7 1.7870 SOURCE2 4 0.0024
78 br-c2 278.7 1.8830 SOURCE1 31 0.0000
79 br-c 240.3 1.9460 SOURCE2 2 0.0285
80 br-c3 229.5 1.9660 SOURCE1 100 0.0000
81 br-ca 269.6 1.8970 SOURCE1 127 0.0058
82 br-cc 277.6 1.8847 SOURCE4 39 0.0068
83 br-cx 261.4 1.9100 SOURCE1 8 0.0000
84 br-i 142.4 2.6710 SOURCE1 2 0.0245
85 br-n1 330.4 1.8600 SOUECE3 1
86 br-n2 219.0 2.0380 SOURCE3 5 0.1082
87 br-n 320.2 1.8730 SOURCE3 4 0.0046
88 br-n3 265.9 1.9520 SOURCE3 2 0.0000
89 br-n4 282.4 1.9260 SOURCE3 3 0.0013
90 br-na 237.3 2.0020 SOURCE3 7 0.2156
91 br-nh 270.9 1.9440 SOURCE3 1 0.0000
92 br-no 191.0 2.1010 SOURCE3 1 0.0000
93 br-o 278.9 1.8000 SOUECE3 1
94 br-oh 237.2 1.8660 SOURCE3 1 0.0000
95 br-os 225.6 1.8870 SOURCE3 2 0.0000
96 br-p2 174.3 2.2100 SOURCE3 9 0.0510
97 br-p3 167.0 2.2310 SOURCE3 3 0.0101
98 br-p4 188.8 2.1710 SOUECE3 1
99 br-p5 179.3 2.1960 SOURCE3 3 0.0099
100 br-s 170.6 2.2200 SOUECE3 1
101 br-s4 134.3 2.3410 SOURCE3 1 0.0000
102 br-s6 172.7 2.2140 SOURCE3 3 0.0443
103 br-sh 174.4 2.2090 SOURCE3 1 0.0000
104 br-ss 176.6 2.2030 SOURCE3 3 0.0035
105 c1-c1 986.2 1.1810 SOURCE1 265 0.0031
106 c1-c2 625.0 1.3070 SOURCE1 18 0.0000
107 c1-c3 368.3 1.4700 SOURCE1 215 0.0017
108 c1-ca 404.1 1.4400 SOUECE3 1
109 c1-ce 607.4 1.3153 SOURCE4 6 0.0086
110 c1-cg 845.8 1.2220 SOURCE3 22 0.0101
111 c1-ch 845.8 1.2220 SOURCE3 22 same_as_c1-cg
112 c1-cl 419.7 1.6310 SOURCE2 6 0.0050
113 c1-cx 399.1 1.4440 SOURCE1 38 0.0000
114 c1-f 469.4 1.2700 SOURCE2 2 0.0085
115 c1-ha 375.9 1.0660 SOURCE3 63 0.0035
116 c1-hc 385.6 1.0600 SOUECE3 1
117 c1-i 318.8 1.9890 SOURCE2 4 0.0032
118 c1-n1 1014.5 1.1380 SOURCE1 170 0.0055
119 c1-n2 769.8 1.2100 SOURCE3 5 0.0115
120 c1-n3 409.8 1.3920 SOURCE2 1 0.0000
121 c1-n4 378.2 1.4170 SOURCE3 3 0.0032
122 c1-n 503.0 1.3300 SOUECE3 1
123 c1-na 452.0 1.3620 SOURCE3 8 0.0034
124 c1-ne 803.3 1.1986 SOURCE4 10 0.0088
125 c1-nf 803.3 1.1986 SOURCE4 10 same_as_c1-ne
126 c1-nh 485.0 1.3408 SOURCE4 11 0.0037
127 c1-no 393.0 1.4050 SOURCE3 3 0.0005
128 c1-o 777.0 1.1660 SOURCE2 9 0.0052
129 c1-oh 435.6 1.3260 SOURCE3 1 0.0000
130 c1-os 437.1 1.3250 SOURCE3 3 0.0148
131 c1-p2 289.3 1.7700 SOUECE3 1
132 c1-p3 275.1 1.7900 SOUECE3 1
133 c1-p4 275.1 1.7900 SOUECE3 1
134 c1-p5 302.2 1.7530 SOURCE3 2 0.0000
135 c1-s2 410.0 1.5950 SOURCE3 1 0.0000
136 c1-s 371.8 1.6300 SOURCE1 14 0.0000
137 c1-s4 272.9 1.7460 SOURCE3 2 0.0000
138 c1-s6 290.4 1.7220 SOURCE3 2 0.0000
139 c1-sh 324.5 1.6800 SOUECE3 1
140 c1-ss 325.4 1.6790 SOURCE1 10 0.0000
141 c2-c2 589.7 1.3240 SOURCE1 974 0.0096
142 c2-c3 328.3 1.5080 SOURCE1 2536 0.0021
143 c2-ca 357.2 1.4800 SOUECE3 1
144 c2-cc 522.6 1.3600 SOURCE1 771 0.0185
145 c2-cd 522.6 1.3600 SOURCE1 771 0.0185
146 c2-ce 560.5 1.3390 SOURCE3 62 0.0128
147 c2-cf 560.5 1.3390 SOURCE3 62 same_as_c2-ce
148 c2-cl 328.8 1.7220 SOURCE1 163 0.0098
149 c2-cu 573.9 1.3320 SOURCE2 1 0.0000
150 c2-cx 353.3 1.4836 SOURCE4 26 0.0064
151 c2-cy 331.7 1.5046 SOURCE4 9 0.0053
152 c2-f 368.7 1.3400 SOURCE1 34 0.0000
153 c2-h4 348.6 1.0840 SOURCE3 40 0.0058
154 c2-h5 338.0 1.0915 SOURCE4 42 0.0017
155 c2-ha 344.3 1.0870 SOURCE3 797 0.0046
156 c2-hc 344.3 1.0870 SOURCE3 789 0.0046
157 c2-hx 350.1 1.0830 SOURCE3 3 0.0008
158 c2-i 223.2 2.1530 SOURCE3 2 0.0000
159 c2-n1 546.0 1.3060 SOURCE3 4 0.0161
160 c2-n2 581.1 1.2880 SOURCE1 103 0.0100
161 c2-n3 486.3 1.3400 SOUECE3 1
162 c2-n 390.5 1.4070 SOURCE3 9 0.0124
163 c2-n4 309.1 1.4820 SOURCE3 5 0.0064
164 c2-na 411.1 1.3910 SOURCE3 31 0.0289
165 c2-nc 533.0 1.3130 SOURCE1 99 0.0095
166 c2-nd 533.0 1.3130 SOURCE1 99 same_as_c2-nc
167 c2-ne 597.7 1.2800 SOURCE3 37 0.0110
168 c2-nf 597.7 1.2800 SOURCE3 37 same_as_c2-ne
169 c2-nh 462.6 1.3550 SOURCE3 38 0.0413
170 c2-no 345.6 1.4457 SOURCE4 7 0.0087
171 c2-o 623.6 1.2244 SOURCE4 15 0.0036
172 c2-oh 425.4 1.3330 SOURCE1 53 0.0000
173 c2-os 392.6 1.3570 SOURCE1 315 0.0097
174 c2-p2 375.9 1.6700 SOURCE3 62 0.0147
175 c2-p3 246.6 1.8340 SOURCE3 5 0.0042
176 c2-p4 254.0 1.8220 SOUECE3 1
177 c2-p5 228.2 1.8658 SOURCE4 5 0.0025
178 c2-pe 355.3 1.6910 SOURCE3 52 0.0542
179 c2-pf 355.3 1.6910 SOURCE3 52 same_as_c2-pe
180 c2-s2 393.1 1.6100 SOURCE2 1 0.0000
181 c2-s 281.5 1.7340 SOURCE3 4 0.0034
182 c2-s4 263.2 1.7600 SOUECE3 1
183 c2-s6 263.2 1.7600 SOUECE3 1
184 c2-sh 252.0 1.7771 SOURCE4 5 0.0037
185 c2-ss 280.0 1.7360 SOURCE1 209 0.0155
186 c3-c3 303.1 1.5350 SOURCE1 14664 0.0048
187 c3-ca 323.5 1.5130 SOURCE1 1813 0.0000
188 c3-cc 337.3 1.4990 SOURCE3 50 0.0096
189 c3-cd 337.3 1.4990 SOURCE3 50 0.0096
190 c3-ce 331.3 1.5050 SOURCE3 9 0.0024
191 c3-cf 331.3 1.5050 SOURCE3 9 same_as_c3-ce
192 c3-cl 279.0 1.7860 SOURCE1 267 0.0194
193 c3-cu 359.4 1.4780 SOURCE1 7 0.0000
194 c3-cv 347.6 1.4890 SOURCE1 11 0.0000
195 c3-cx 322.5 1.5140 SOURCE1 712 0.0045
196 c3-cy 308.5 1.5290 SOURCE1 376 0.0000
197 c3-f 363.8 1.3440 SOURCE1 617 0.0281
198 c3-h1 335.9 1.0930 SOURCE3 2175 0.0082
199 c3-h2 326.4 1.1000 SOURCE3 66 0.0280
200 c3-h3 333.4 1.0948 SOURCE4 25 0.0026
201 c3-hc 337.3 1.0920 SOURCE3 2815 0.0059
202 c3-hx 338.7 1.0910 SOURCE3 146 0.0066
203 c3-i 219.1 2.1620 SOURCE1 15 0.0000
204 c3-n1 325.1 1.4700 SOURCE3 0
205 c3-n2 313.8 1.4770 SOURCE1 129 0.0138
206 c3-n 330.6 1.4600 SOURCE1 187 0.0079
207 c3-n3 320.6 1.4700 SOURCE1 1678 0.0017
208 c3-n4 293.6 1.4990 SOURCE1 1370 0.0000
209 c3-na 334.7 1.4560 SOURCE3 23 0.0119
210 c3-nc 334.7 1.4560 SOURCE3 9 0.0109
211 c3-nd 334.7 1.4560 SOURCE3 9 same_as_c3-nc
212 c3-nh 332.7 1.4580 SOURCE3 27 0.0085
213 c3-no 265.4 1.5330 SOURCE1 83 0.0212
214 c3-o 449.9 1.3165 SOURCE4 8 0.0193
215 c3-oh 314.1 1.4260 SOURCE1 914 0.0129
216 c3-os 301.5 1.4390 SOURCE1 3123 0.0126
217 c3-p2 234.3 1.8550 SOURCE3 9 0.0125
218 c3-p3 240.6 1.8440 SOURCE3 109 0.0107
219 c3-p4 247.2 1.8330 SOURCE3 29 0.0138
220 c3-p5 259.7 1.8130 SOURCE1 84 0.0000
221 c3-px 252.7 1.8240 SOURCE3 28 0.0098
222 c3-py 259.7 1.8130 SOURCE3 13 0.0163
223 c3-s 212.9 1.8450 SOURCE3 4 0.0185
224 c3-s4 233.8 1.8070 SOURCE1 139 0.0023
225 c3-s6 254.0 1.7740 SOURCE1 118 0.0103
226 c3-sh 225.3 1.8220 SOURCE3 12 0.0051
227 c3-ss 225.8 1.8210 SOURCE1 358 0.0075
228 c3-sx 232.6 1.8090 SOURCE3 30 0.0067
229 c3-sy 248.9 1.7820 SOURCE3 31 0.0039
230 ca-ca 478.4 1.3870 SOURCE1 6228 0.0147
231 ca-cc 411.7 1.4340 SOURCE1 80 0.0000
232 ca-cd 411.7 1.4340 SOURCE1 80 0.0000
233 ca-ce 366.0 1.4720 SOURCE1 71 0.0030
234 ca-cf 366.0 1.4720 SOURCE1 71 0.0030
235 ca-cg 406.6 1.4380 SOURCE1 71 0.0045
236 ca-ch 406.6 1.4380 SOURCE1 71 0.0045
237 ca-cl 322.8 1.7290 SOURCE1 704 0.0095
238 ca-cp 466.1 1.3950 SOURCE3 14 0.0110
239 ca-cq 457.4 1.4009 SOURCE4 14 0.0058
240 ca-cx 350.8 1.4860 SOURCE1 98 0.0118
241 ca-cy 323.0 1.5135 SOURCE4 8 0.0043
242 ca-f 363.8 1.3440 SOURCE1 205 0.0089
243 ca-h4 342.9 1.0880 SOURCE3 57 0.0026
244 ca-h5 347.2 1.0850 SOURCE3 15 0.0048
245 ca-ha 344.3 1.0870 SOURCE3 1496 0.0045
246 ca-i 252.4 2.0950 SOURCE1 51 0.0000
247 ca-n1 398.1 1.4000 SOURCE3 0
248 ca-n2 551.6 1.3030 SOURCE4 7 0.0058
249 ca-n 372.3 1.4220 SOURCE3 9 0.0098
250 ca-n4 325.6 1.4650 SOURCE1 23 0.0000
251 ca-na 470.3 1.3500 SOURCE1 150 0.0103
252 ca-nb 483.1 1.3420 SOURCE3 104 0.0076
253 ca-nc 492.9 1.3360 SOURCE1 1826 0.0020
254 ca-nd 492.9 1.3360 SOURCE1 1826 0.0020
255 ca-ne 361.8 1.4310 SOURCE1 52 0.0000
256 ca-nf 361.8 1.4310 SOURCE1 52 0.0000
257 ca-nh 449.0 1.3640 SOURCE1 137 0.0085
258 ca-no 322.6 1.4680 SOURCE1 556 0.0000
259 ca-o 610.0 1.2304 SOURCE4 5 0.0026
260 ca-oh 386.1 1.3620 SOURCE1 551 0.0000
261 ca-os 372.4 1.3730 SOURCE1 1092 0.0071
262 ca-p2 243.0 1.8400 SOUECE3 1
263 ca-p3 252.7 1.8240 SOURCE1 145 0.0187
264 ca-p4 264.3 1.8060 SOUECE3 1
265 ca-p5 271.6 1.7950 SOURCE1 571 0.0028
266 ca-pe 249.6 1.8290 SOURCE3 10 0.0042
267 ca-pf 249.6 1.8290 SOURCE3 10 0.0042
268 ca-px 252.1 1.8250 SOURCE3 5 0.0168
269 ca-py 268.3 1.7999 SOURCE4 5 0.0072
270 ca-s 277.9 1.7390 SOURCE3 2 0.0000
271 ca-s4 245.2 1.7880 SOURCE1 51 0.0048
272 ca-s6 263.9 1.7590 SOURCE1 229 0.0036
273 ca-sh 251.3 1.7783 SOURCE4 12 0.0041
274 ca-ss 256.6 1.7700 SOURCE1 297 0.0041
275 ca-sx 223.5 1.8252 SOURCE4 24 0.0032
276 ca-sy 247.7 1.7840 SOURCE3 13 0.0094
277 c -c1 379.8 1.4600 SOUECE3 1
278 c -c2 449.9 1.4060 SOURCE3 2 0.0370
279 c -c 290.1 1.5500 SOURCE1 31 0.0100
280 c -c3 328.3 1.5080 SOURCE1 2949 0.0060
281 c -ca 349.7 1.4870 SOURCE1 480 0.0055
282 c -cc 377.4 1.4620 SOURCE3 132 0.0210
283 cc-cc 418.3 1.4290 SOURCE1 740 0.0069
284 cc-cd 504.0 1.3710 SOURCE3 523 0.0217
285 cc-ce 391.4 1.4502 SOURCE4 157 0.0098
286 cc-cf 521.7 1.3605 SOURCE4 27 0.0086
287 cc-cg 420.9 1.4270 SOURCE1 560 0.0000
288 cc-ch 420.9 1.4270 SOURCE1 560 0.0000
289 cc-cl 317.1 1.7359 SOURCE4 55 0.0078
290 cc-cx 369.3 1.4691 SOURCE4 18 0.0037
291 c -cd 377.4 1.4620 SOURCE3 132 0.0210
292 c -ce 363.8 1.4740 SOURCE1 601 0.0105
293 c -cf 363.8 1.4740 SOURCE1 601 0.0105
294 cc-f 368.6 1.3401 SOURCE4 24 0.0034
295 c -cg 389.3 1.4520 SOURCE3 2 0.0000
296 c -ch 389.3 1.4520 SOURCE3 2 same_as_c-cg
297 cc-h4 350.1 1.0830 SOURCE3 599 0.0037
298 cc-h5 356.0 1.0790 SOURCE3 40 0.0051
299 cc-ha 347.2 1.0850 SOURCE3 740 0.0039
300 c -cl 293.5 1.7660 SOURCE3 6 0.0250
301 cc-n2 572.5 1.2923 SOURCE4 61 0.0067
302 cc-n 426.0 1.3800 SOURCE3 56 0.0109
303 cc-n4 299.0 1.4930 SOURCE4 7 0.0148
304 cc-na 438.8 1.3710 SOURCE3 440 0.0144
305 cc-nc 431.6 1.3760 SOURCE1 88 0.0000
306 cc-nd 494.6 1.3350 SOURCE3 203 0.0239
307 cc-ne 427.4 1.3790 SOURCE4 30 0.0126
308 cc-nf 580.1 1.2885 SOURCE4 10 0.0112
309 cc-nh 449.0 1.3640 SOURCE3 6 0.0040
310 cc-no 367.4 1.4262 SOURCE4 133 0.0061
311 cc-oh 411.8 1.3427 SOURCE4 64 0.0073
312 cc-os 376.1 1.3700 SOURCE3 86 0.0192
313 cc-pd 318.2 1.7330 SOURCE3 84 0.0161
314 cc-sh 257.9 1.7681 SOURCE4 8 0.0027
315 cc-ss 279.3 1.7370 SOURCE3 52 0.0194
316 cc-sx 231.3 1.8113 SOURCE4 16 0.0050
317 cc-sy 245.7 1.7872 SOURCE4 33 0.0105
318 c -cu 441.4 1.4120 SOURCE2 1 0.0000
319 c -cx 350.8 1.4860 SOURCE1 105 0.0000
320 c -cy 308.5 1.5290 SOURCE1 18 0.0000
321 cd-cd 418.3 1.4290 SOURCE1 740 0.0069
322 cd-ce 504.8 1.3705 SOURCE4 43 0.0138
323 cd-cf 381.8 1.4583 SOURCE4 92 0.0079
324 cd-cg 420.9 1.4270 SOURCE1 560 0.0000
325 cd-ch 420.9 1.4270 SOURCE1 560 0.0000
326 cd-cl 317.3 1.7356 SOURCE4 11 0.0080
327 cd-cx 358.6 1.4787 SOURCE4 6 0.0029
328 cd-cy 330.9 1.5054 SOURCE4 10 0.0008
329 cd-h4 350.1 1.0830 SOURCE3 599 0.0037
330 cd-h5 356.0 1.0790 SOURCE3 40 0.0051
331 cd-ha 347.2 1.0850 SOURCE3 740 0.0039
332 cd-n2 577.7 1.2897 SOURCE4 20 0.0086
333 cd-n 426.0 1.3800 SOURCE3 56 0.0109
334 cd-na 438.8 1.3710 SOURCE3 440 0.0144
335 cd-nc 494.6 1.3350 SOURCE3 203 0.0239
336 cd-nd 431.6 1.3760 SOURCE1 88 0.0000
337 cd-ne 554.1 1.3017 SOURCE4 13 0.0118
338 cd-nh 449.0 1.3640 SOURCE3 6 0.0040
339 cd-oh 404.7 1.3479 SOURCE4 57 0.0063
340 cd-os 376.1 1.3700 SOURCE3 86 0.0192
341 cd-pc 318.2 1.7330 SOURCE3 84 same_as_cc-pd
342 cd-ss 279.3 1.7370 SOURCE3 52 0.0194
343 cd-sy 251.7 1.7777 SOURCE4 22 0.0034
344 ce-ce 390.5 1.4510 SOURCE1 66 0.0060
345 ce-cf 562.4 1.3380 SOURCE1 543 0.0045
346 ce-cg 415.6 1.4310 SOURCE1 22 0.0000
347 ce-ch 415.6 1.4310 SOURCE1 22 0.0000
348 ce-cl 292.6 1.7671 SOURCE4 24 0.0062
349 ce-cx 337.0 1.4993 SOURCE4 5 0.0066
350 ce-cy 323.0 1.5135 SOURCE4 17 0.0024
351 ce-h4 337.8 1.0916 SOURCE4 125 0.0033
352 ce-ha 341.5 1.0890 SOURCE3 55 0.0056
353 ce-n1 540.3 1.3090 SOURCE4 10 0.0027
354 ce-n2 599.8 1.2790 SOURCE1 75 0.0000
355 ce-n 369.2 1.4246 SOURCE4 130 0.0066
356 ce-na 373.8 1.4207 SOURCE4 5 0.0051
357 ce-ne 381.8 1.4140 SOURCE3 7 0.0103
358 ce-nf 571.9 1.2926 SOURCE4 15 0.0042
359 ce-nh 410.8 1.3912 SOURCE4 148 0.0104
360 ce-oh 395.9 1.3545 SOURCE4 23 0.0100
361 ce-os 370.6 1.3745 SOURCE4 39 0.0077
362 ce-p2 259.1 1.8140 SOUECE3 1
363 ce-pe 256.5 1.8180 SOURCE3 8 0.0108
364 ce-px 254.6 1.8210 SOURCE3 6 0.0046
365 ce-py 272.3 1.7940 SOURCE3 5 0.0045
366 ce-s 324.5 1.6800 SOUECE3 1
367 ce-ss 243.6 1.7906 SOURCE4 10 0.0064
368 ce-sx 239.7 1.7970 SOURCE3 5 0.0082
369 ce-sy 248.9 1.7820 SOURCE3 5 0.0114
370 c -f 387.9 1.3250 SOURCE2 6 0.0147
371 cf-cf 390.5 1.4510 SOURCE1 66 0.0060
372 cf-cg 415.6 1.4310 SOURCE1 22 0.0000
373 cf-ch 415.6 1.4310 SOURCE1 22 0.0000
374 cf-h4 334.5 1.0940 SOURCE4 19 0.0019
375 cf-ha 341.5 1.0890 SOURCE3 55 0.0056
376 cf-n1 522.2 1.3190 SOURCE3 3 0.0121
377 cf-n2 599.8 1.2790 SOURCE1 75 same_as_ce-n2
378 cf-n 362.6 1.4303 SOURCE4 6 0.0082
379 cf-ne 575.1 1.2910 SOURCE4 27 0.0083
380 cf-nf 381.8 1.4140 SOURCE3 7 same_as_ce-ne
381 cf-nh 423.0 1.3822 SOURCE4 20 0.0102
382 cf-oh 414.4 1.3408 SOURCE4 14 0.0084
383 cf-os 387.2 1.3612 SOURCE4 6 0.0111
384 cf-p2 259.1 1.8140 SOUECE3 1 same_as_ce-p2
385 cf-pf 256.5 1.8180 SOURCE3 8 same_as_ce-pe
386 cf-px 254.6 1.8210 SOURCE3 6 same_as_ce-px
387 cf-py 272.3 1.7940 SOURCE3 5 same_as_ce-py
388 cf-s 324.5 1.6800 SOUECE3 1 same_as_ce-s
389 cf-sx 239.7 1.7970 SOURCE3 5 same_as_ce-sx
390 cf-sy 248.9 1.7820 SOURCE3 5 same_as_ce-sy
391 cg-cg 494.2 1.3770 SOURCE1 42 0.0000
392 cg-ch 949.5 1.1910 SOURCE1 80 0.0015
393 cg-n1 994.7 1.1430 SOURCE1 316 0.0018
394 cg-ne 509.5 1.3262 SOURCE4 17 0.0009
395 cg-pe 429.8 1.6210 SOURCE3 11 0.2008
396 c -h4 310.5 1.1123 SOURCE4 125 0.0023
397 c -h5 319.4 1.1053 SOURCE4 42 0.0028
398 c -ha 325.1 1.1010 SOURCE3 53 0.0102
399 ch-ch 494.2 1.3770 SOURCE1 42 0.0000
400 ch-n1 994.7 1.1430 SOURCE1 316 0.0018
401 ch-nf 509.5 1.3262 SOURCE4 17 same_as_cg-ne
402 ch-pf 429.8 1.6210 SOURCE3 11 same_as_cg-pe
403 c -i 198.9 2.2090 SOURCE3 4 0.0365
404 cl-cl 143.3 2.2670 SOURCE1 2 0.0395
405 cl-cx 301.8 1.7550 SOURCE1 64 0.0000
406 cl-cy 292.0 1.7680 SOURCE2 2 0.0070
407 cl-f 298.6 1.6480 SOURCE2 2 0.0500
408 cl-i 163.5 2.5500 SOURCE1 6 0.0893
409 cl-n1 431.6 1.6300 SOUECE3 1
410 cl-n2 263.4 1.8190 SOURCE3 6 0.1020
411 cl-n3 290.4 1.7800 SOURCE4 5 0.0021
412 cl-n 344.2 1.7140 SOURCE4 5 0.0005
413 cl-n4 311.1 1.7530 SOURCE3 4 0.0098
414 cl-na 253.2 1.8350 SOURCE3 7 0.2083
415 cl-nh 303.2 1.7630 SOURCE3 1 0.0000
416 cl-no 250.1 1.8400 SOURCE2 1 0.0000
417 cl-o 557.6 1.4830 SOURCE3 4 0.0000
418 cl-oh 309.7 1.6900 SOURCE2 1 0.0000
419 cl-os 278.8 1.7300 SOURCE3 4 0.0000
420 cl-p2 217.5 2.0700 SOURCE3 6 0.0108
421 cl-p3 249.4 2.0080 SOURCE1 111 0.0000
422 cl-p4 249.4 2.0080 SOURCE1 111 0.0000
423 cl-p5 249.4 2.0080 SOURCE1 111 0.0000
424 cl-pb 255.6 1.9970 SOURCE1 46 0.0000
425 cl-s 208.7 2.0720 SOURCE1 6 0.0000
426 cl-s2 172.7 2.1610 SOURCE2 1 0.0000
427 cl-s4 208.7 2.0720 SOURCE1 6 0.0000
428 cl-s6 208.7 2.0720 SOURCE1 6 0.0000
429 cl-sh 208.7 2.0720 SOURCE1 6 0.0000
430 cl-ss 208.7 2.0720 SOURCE1 6 0.0000
431 cl-sx 208.7 2.0720 SOURCE1 6 0.0000
432 cl-sy 208.7 2.0720 SOURCE1 6 0.0000
433 c -n2 374.6 1.4200 SOUECE3 1
434 c -n4 255.5 1.5460 SOURCE3 4 0.0388
435 c -n 478.2 1.3450 SOURCE1 1235 0.0215
436 c -nc 428.3 1.3784 SOURCE4 70 0.0128
437 c -nd 391.2 1.4064 SOURCE4 54 0.0130
438 c -ne 408.6 1.3929 SOURCE4 47 0.0136
439 c -nf 404.8 1.3958 SOURCE4 5 0.0122
440 c -no 260.1 1.5400 SOUECE3 1
441 c -o 648.0 1.2140 SOURCE1 3682 0.0165
442 c -oh 466.4 1.3060 SOURCE1 271 0.0041
443 c -os 411.3 1.3430 SOURCE1 1044 0.0171
444 c -p2 210.3 1.9000 SOUECE3 1
445 c -p3 219.0 1.8830 SOURCE3 6 0.0129
446 c -p4 220.6 1.8800 SOUECE3 1
447 c -p5 219.8 1.8815 SOURCE4 11 0.0078
448 cp-cp 346.5 1.4900 SOURCE1 242 0.0010
449 cp-cq 419.3 1.4282 SOURCE4 7 0.0034
450 c -pe 204.9 1.9110 SOURCE3 3 0.0025
451 c -pf 204.9 1.9110 SOURCE3 3 same_as_c-pe
452 cp-na 420.5 1.3840 SOURCE4 7 0.0181
453 cp-nb 486.7 1.3398 SOURCE4 70 0.0062
454 c -px 208.3 1.9040 SOURCE3 1 0.0000
455 c -py 227.6 1.8670 SOURCE3 6 0.0199
456 cq-cq 346.5 1.4900 SOURCE1 242 0.0010
457 c -s 328.9 1.6750 SOURCE1 401 0.0128
458 c -s4 200.4 1.8700 SOUECE3 1
459 c -s6 200.4 1.8700 SOUECE3 1
460 c -sh 249.6 1.7810 SOURCE3 6 0.0171
461 c -ss 261.9 1.7620 SOURCE1 20 0.0000
462 c -sx 193.3 1.8850 SOURCE3 5 0.0088
463 c -sy 202.8 1.8650 SOURCE3 5 0.0085
464 cu-cu 653.7 1.2940 SOURCE1 10 0.0000
465 cu-cx 327.3 1.5090 SOURCE1 20 0.0000
466 cu-ha 353.0 1.0810 SOURCE2 3 0.0111
467 cv-cv 568.1 1.3350 SOURCE1 25 0.0000
468 cv-cy 323.5 1.5130 SOURCE1 50 0.0000
469 cv-ha 344.3 1.0870 SOURCE3 2 0.0000
470 cx-cv 328.3 1.5080 SOURCE1 2536 as
471 cx-cx 337.3 1.4990 SOURCE1 1204 0.0183
472 cx-cy 321.5 1.5150 SOURCE3 2 0.0000
473 cx-f 347.2 1.3580 SOURCE2 3 0.0050
474 cx-h1 344.3 1.0870 SOURCE3 10 0.0017
475 cx-h2 350.1 1.0830 SOURCE3 2 0.0000
476 cx-hc 345.8 1.0860 SOURCE3 44 0.0011
477 cx-hx 347.2 1.0850 SOURCE4 5 0.0002
478 cx-n2 309.1 1.4820 SOURCE3 2 0.0000
479 cx-n3 318.7 1.4720 SOURCE1 134 0.0000
480 cx-n 350.6 1.4411 SOURCE4 11 0.0092
481 cx-na 329.0 1.4616 SOURCE4 11 0.0016
482 cx-nh 336.7 1.4541 SOURCE4 83 0.0076
483 cx-oh 387.4 1.3610 SOURCE3 3 0.0018
484 cx-os 320.1 1.4200 SOURCE3 7 0.0222
485 cx-p3 227.6 1.8670 SOURCE2 1 0.0000
486 cx-s4 225.3 1.8220 SOURCE2 1 0.0000
487 cx-s6 283.7 1.7310 SOURCE2 1 0.0000
488 cx-ss 229.2 1.8150 SOURCE2 1 0.0000
489 cy-cy 286.8 1.5540 SOURCE1 742 0.0041
490 cy-f 355.5 1.3509 SOURCE4 8 0.0047
491 cy-h1 330.4 1.0970 SOURCE3 17 0.0058
492 cy-h2 335.8 1.0931 SOURCE4 80 0.0019
493 cy-hc 334.5 1.0940 SOURCE3 63 0.0014
494 cy-n 321.3 1.4693 SOURCE4 250 0.0102
495 cy-n3 307.2 1.4840 SOURCE1 21 0.0000
496 cy-oh 325.2 1.4150 SOURCE3 2 0.0000
497 cy-os 308.6 1.4316 SOURCE4 23 0.0136
498 cy-s6 209.6 1.8514 SOURCE4 9 0.0166
499 cy-ss 211.3 1.8481 SOURCE4 78 0.0080
500 cz-nh 487.8 1.3391 SOURCE4 32 0.0045
501 f -n1 375.7 1.4100 SOUECE3 1
502 f -n2 337.5 1.4440 SOURCE3 5 0.0377
503 f -n3 380.6 1.4060 SOURCE1 9 0.0000
504 f -n 391.7 1.3970 SOURCE3 3 0.0112
505 f -n4 526.8 1.3080 SOURCE3 2 0.0000
506 f -na 374.5 1.4110 SOURCE3 7 0.0611
507 f -nh 357.1 1.4260 SOURCE3 3 0.0085
508 f -no 314.4 1.4670 SOURCE2 1 0.0000
509 f -o 442.2 1.3300 SOUECE3 1
510 f -oh 305.4 1.4440 SOURCE3 1 0.0000
511 f -os 326.2 1.4230 SOURCE3 2 0.0000
512 f -p2 287.3 1.5360 SOURCE3 7 0.2054
513 f -p3 254.5 1.5780 SOURCE2 8 0.0103
514 f -p4 246.0 1.5900 SOUECE3 1
515 f -p5 253.8 1.5790 SOURCE1 72 0.0000
516 f -s2 244.4 1.6430 SOURCE2 1 0.0000
517 f -s 233.3 1.6600 SOUECE3 1
518 f -s4 282.4 1.5910 SOURCE2 4 0.0065
519 f -s6 312.1 1.5560 SOURCE2 5 0.0220
520 f -sh 240.4 1.6490 SOURCE3 1 0.0000
521 f -ss 250.5 1.6340 SOURCE3 3 0.0156
522 hn-n1 455.1 0.9860 SOURCE2 1 0.0000
523 hn-n2 375.5 1.0290 SOURCE3 108 0.0096
524 hn-n3 394.1 1.0180 SOURCE3 157 0.0086
525 hn-n 410.2 1.0090 SOURCE3 149 0.0098
526 hn-n4 369.0 1.0330 SOURCE3 264 0.0082
527 hn-na 406.6 1.0110 SOURCE3 46 0.0107
528 hn-nh 401.2 1.0140 SOURCE3 209 0.0091
529 hn-no 385.6 1.0230 SOURCE3 1 0.0000
530 ho-o 357.9 0.9810 SOURCE3 1 0.0000
531 ho-oh 369.6 0.9740 SOURCE3 367 0.0105
532 hp-p2 385.1 1.3360 SOURCE3 87 0.1706
533 hp-p3 303.1 1.4090 SOURCE3 101 0.0617
534 hp-p4 368.7 1.3490 SOURCE3 17 0.1577
535 hp-p5 305.0 1.4070 SOURCE3 7 0.0062
536 hs-s 286.4 1.3530 SOURCE3 1 0.0000
537 hs-s4 266.4 1.3750 SOURCE3 5 0.0004
538 hs-s6 280.8 1.3590 SOURCE3 5 0.0015
539 hs-sh 302.2 1.3370 SOURCE3 98 0.0486
540 i -i 109.2 2.9170 SOURCE1 1 0.0000
541 i -n1 302.1 2.0600 SOUECE3 1
542 i -n2 182.6 2.3040 SOURCE3 6 0.1186
543 i -n 278.3 2.0980 SOURCE3 5 0.0156
544 i -n3 231.8 2.1850 SOURCE3 3 0.0437
545 i -n4 246.6 2.1550 SOURCE3 3 0.0168
546 i -na 260.5 2.1290 SOURCE3 8 0.1276
547 i -nh 249.2 2.1500 SOURCE3 1 0.0000
548 i -no 211.0 2.2310 SOURCE3 1 0.0000
549 i -o 323.8 1.9800 SOUECE3 1
550 i -oh 247.9 2.1010 SOURCE3 2 0.0000
551 i -os 233.6 2.1290 SOURCE3 3 0.0146
552 i -p2 108.2 2.6430 SOURCE3 6 0.0297
553 i -p3 123.6 2.5660 SOURCE3 3 0.0016
554 i -p4 183.0 2.3520 SOURCE3 4 0.2600
555 i -p5 117.3 2.5960 SOURCE3 3 0.0143
556 i -s 175.1 2.4300 SOUECE3 1
557 i -s4 82.8 2.8700 SOUECE3 1
558 i -s6 82.8 2.8700 SOURCE3 1 0.0000
559 i -sh 138.5 2.5600 SOUECE3 1
560 i -ss 135.9 2.5710 SOURCE3 3 0.0065
561 n1-n1 1221.7 1.1240 SOURCE1 19 0.0000
562 n1-n2 857.4 1.2160 SOURCE1 19 0.0000
563 n1-n3 535.7 1.3500 SOUECE3 1
564 n1-n4 518.2 1.3600 SOUECE3 1
565 n1-na 535.7 1.3500 SOUECE3 1
566 n1-nc 857.4 1.2160 SOURCE1 38 0.0000
567 n1-nd 857.4 1.2160 SOURCE1 38 0.0000
568 n1-ne 751.9 1.2520 SOURCE2 1 0.0000
569 n1-nf 751.9 1.2520 SOURCE2 1 same_as_n1-ne
570 n1-nh 553.9 1.3400 SOUECE3 1
571 n1-no 454.8 1.4000 SOUECE3 1
572 n1-o 617.5 1.2770 SOURCE3 5 0.0438
573 n1-oh 569.8 1.3000 SOUECE3 1
574 n1-os 550.5 1.3100 SOUECE3 1
575 n1-p2 358.8 1.6780 SOURCE3 2 0.0282
576 n1-p3 376.7 1.6600 SOUECE3 1
577 n1-p4 353.0 1.6800 SOURCE3 0
578 n1-p5 482.7 1.5710 SOURCE1 132 0.0000
579 n1-s2 604.3 1.4490 SOURCE2 2 0.0010
580 n1-s 328.7 1.6590 SOURCE3 6 0.0789
581 n1-s4 336.8 1.6500 SOUECE3 1
582 n1-s6 670.3 1.4160 SOURCE2 2 0.0000
583 n1-sh 376.1 1.6100 SOUECE3 1
584 n1-ss 376.1 1.6100 SOUECE3 1
585 n2-n2 702.7 1.2710 SOURCE3 27 0.0347
586 n2-n3 574.8 1.3290 SOURCE2 1 0.0000
587 n2-n4 200.8 1.6790 SOURCE3 7 0.3138
588 n2-na 503.9 1.3685 SOURCE4 18 0.0066
589 n2-nc 743.9 1.2550 SOURCE1 13 0.0000
590 n2-nd 743.9 1.2550 SOURCE1 13 same_as_n2_nc
591 n2-ne 685.5 1.2780 SOURCE3 30 0.0302
592 n2-nf 685.5 1.2780 SOURCE3 30 same_as_n2-ne
593 n2-nh 525.1 1.3560 SOURCE3 22 0.0300
594 n2-no 231.9 1.6260 SOURCE3 4 0.1933
595 n2-o 789.9 1.2090 SOURCE3 20 0.0344
596 n2-oh 416.2 1.3940 SOURCE1 67 0.0000
597 n2-os 400.5 1.4060 SOURCE3 10 0.0147
598 n2-p2 438.3 1.6050 SOURCE3 35 0.0737
599 n2-p3 286.5 1.7640 SOURCE3 7 0.0374
600 n2-p4 317.7 1.7240 SOUECE3 1
601 n2-p5 445.8 1.5990 SOURCE1 7 0.0000
602 n2-pe 527.9 1.5400 SOURCE3 20 0.1392
603 n2-pf 527.9 1.5400 SOURCE3 20 same_as_n2-pe
604 n2-s2 499.0 1.5120 SOURCE2 1 0.0000
605 n2-s4 376.1 1.6100 SOUECE3 1
606 n2-s 458.1 1.5410 SOURCE1 37 0.0000
607 n2-s6 444.6 1.5513 SOURCE4 5 0.0011
608 n2-sh 266.6 1.7380 SOURCE3 5 0.0511
609 n2-ss 331.4 1.6560 SOURCE1 36 0.0000
610 n3-n3 383.6 1.4540 SOURCE1 44 0.0000
611 n3-n4 434.9 1.4140 SOURCE1 13 0.0000
612 n3-na 426.7 1.4200 SOURCE1 68 0.0000
613 n3-nh 426.7 1.4200 SOURCE1 68 0.0000
614 n3-no 394.5 1.4450 SOURCE3 3 0.0208
615 n3-o 564.0 1.3030 SOURCE3 4 0.1217
616 n3-oh 413.5 1.3960 SOURCE1 28 0.0000
617 n3-os 359.6 1.4400 SOURCE1 34 0.0315
618 n3-p2 366.6 1.6700 SOUECE3 1
619 n3-p3 312.8 1.7300 SOURCE1 40 0.0000
620 n3-p4 341.1 1.6970 SOURCE1 88 0.0000
621 n3-p5 373.6 1.6630 SOURCE1 501 0.0086
622 n3-py 338.1 1.7003 SOURCE4 6 0.0044
623 n3-s 232.3 1.7920 SOURCE3 3 0.0178
624 n3-s4 251.3 1.7610 SOURCE3 6 0.0766
625 n3-s6 353.8 1.6320 SOURCE1 99 0.0136
626 n3-sh 265.9 1.7390 SOURCE3 3 0.0154
627 n3-ss 277.9 1.7220 SOURCE3 5 0.0207
628 n3-sy 297.3 1.6964 SOURCE4 226 0.0081
629 n4-n4 349.9 1.4840 SOURCE3 4 0.0089
630 n4-na 407.0 1.4350 SOURCE3 9 0.0390
631 n4-nh 369.7 1.4660 SOURCE3 5 0.0108
632 n4-no 354.2 1.4800 SOUECE3 1
633 n4-o 463.6 1.3610 SOURCE3 3 0.0041
634 n4-oh 408.2 1.4000 SOURCE3 3 0.0115
635 n4-os 381.8 1.4210 SOURCE3 5 0.0249
636 n4-p2 185.9 1.9420 SOURCE3 10 0.0643
637 n4-p3 215.1 1.8800 SOURCE3 5 0.0146
638 n4-p4 187.6 1.9380 SOURCE3 1 0.0000
639 n4-p5 242.9 1.8300 SOURCE3 5 0.0087
640 n4-py 204.2 1.9020 SOURCE3 4 0.0000
641 n4-s 210.3 1.8320 SOURCE3 3 0.0004
642 n4-s4 151.0 1.9720 SOURCE3 3 0.0198
643 n4-s6 172.7 1.9140 SOURCE3 5 0.0432
644 n4-sh 221.5 1.8110 SOURCE3 3 0.0027
645 n4-ss 221.0 1.8120 SOURCE3 5 0.0064
646 na-na 453.3 1.4010 SOURCE1 40 0.0000
647 na-nb 546.5 1.3440 SOURCE4 5 0.0070
648 na-nc 535.7 1.3500 SOURCE3 152 0.0180
649 na-nd 535.7 1.3500 SOURCE3 152 0.0180
650 na-nh 453.3 1.4010 SOURCE1 40 0.0000
651 na-no 401.9 1.4390 SOURCE3 9 0.0289
652 na-o 644.3 1.2650 SOURCE1 25 0.0347
653 na-oh 412.2 1.3970 SOURCE3 9 0.0217
654 na-os 355.2 1.4440 SOURCE3 45 0.0423
655 na-p2 297.8 1.7490 SOURCE3 11 0.0192
656 na-p3 288.0 1.7620 SOURCE3 8 0.0113
657 na-p4 492.4 1.5640 SOURCE3 5 0.2161
658 na-p5 325.3 1.7150 SOURCE3 11 0.0238
659 na-pc 311.1 1.7320 SOURCE3 81 0.0207
660 na-pd 311.1 1.7320 SOURCE3 81 same_as_na-pc
661 na-py 327.8 1.7120 SOURCE3 2 0.0000
662 na-s 248.7 1.7650 SOURCE3 8 0.0095
663 na-s4 231.7 1.7930 SOURCE3 10 0.0421
664 na-s6 274.3 1.7270 SOURCE3 10 0.0201
665 na-sh 278.6 1.7210 SOURCE3 9 0.0113
666 na-ss 270.1 1.7330 SOURCE3 38 0.0412
667 na-sy 274.3 1.7270 SOURCE3 1
668 nb-nb 550.2 1.3420 SOURCE1 15 0.0314
669 nb-pb 461.1 1.5870 SOURCE1 162 0.0091
670 nc-nc 486.8 1.3790 SOURCE3 9 0.0164
671 nc-nd 602.9 1.3150 SOURCE3 9 0.0221
672 nc-os 414.9 1.3950 SOURCE1 46 0.0188
673 nc-ss 433.5 1.5600 SOURCE1 74 0.0000
674 nc-sy 439.8 1.5550 SOURCE3 2
675 nd-nd 486.8 1.3790 SOURCE3 9 0.0164
676 nd-os 414.9 1.3950 SOURCE1 46 0.0188
677 nd-ss 433.5 1.5600 SOURCE1 74 0.0000
678 nd-sy 439.8 1.5550 SOURCE3 2
679 ne-ne 355.3 1.4790 SOURCE3 19 0.1705
680 ne-nf 721.6 1.2635 SOURCE4 25 0.0034
681 ne-o 736.4 1.2280 SOURCE3 40 0.0255
682 ne-p2 493.9 1.5630 SOURCE3 14 0.1325
683 ne-pe 327.8 1.7120 SOURCE3 28 0.1076
684 ne-px 336.6 1.7020 SOURCE3 11 0.0883
685 ne-py 425.4 1.6157 SOURCE4 10 0.0094
686 ne-s 463.5 1.5370 SOURCE3 22 0.1708
687 ne-sx 207.3 1.8380 SOURCE3 7 0.1060
688 ne-sy 257.1 1.7520 SOURCE3 7 0.0814
689 nf-nf 355.3 1.4790 SOURCE3 19 same_as_ne-ne
690 nf-o 736.4 1.2280 SOURCE3 40 same_as_ne-o
691 nf-p2 493.9 1.5630 SOURCE3 14 same_as_ne-p2
692 nf-pf 327.8 1.7120 SOURCE3 28 same_as_ne-pe
693 nf-px 336.6 1.7020 SOURCE3 11 same_as_ne-px
694 nf-py 425.4 1.6157 SOURCE4 10 same_as_ne-py
695 nf-s 463.5 1.5370 SOURCE3 22 same_as_ne-s
696 nf-sx 207.3 1.8380 SOURCE3 7 same_as_ne-sx
697 nf-sy 257.1 1.7520 SOURCE3 7 same_as_ne-sy
698 nh-nh 453.3 1.4010 SOURCE1 40 0.0000
699 nh-no 477.4 1.3850 SOURCE4 7 0.0036
700 nh-o 596.2 1.2870 SOURCE3 3 0.0450
701 nh-oh 389.9 1.4144 SOURCE4 19 0.0064
702 nh-os 387.8 1.4161 SOURCE4 6 0.0039
703 nh-p2 357.8 1.6790 SOURCE3 17 0.0872
704 nh-p3 312.8 1.7300 SOURCE3 3 0.0016
705 nh-p4 333.1 1.7060 SOURCE3 3 0.0008
706 nh-p5 365.6 1.6710 SOURCE3 3 0.0007
707 nh-s 237.0 1.7840 SOURCE3 3 0.0076
708 nh-s4 259.1 1.7490 SOURCE3 3 0.0203
709 nh-s6 297.2 1.6965 SOURCE4 33 0.0062
710 nh-sh 288.3 1.7080 SOURCE3 1 0.0000
711 nh-ss 288.3 1.7080 SOURCE1 52 0.0015
712 nh-sy 283.5 1.7144 SOURCE4 80 0.0066
713 n -n1 553.9 1.3400 SOUECE3 1
714 n -n2 499.7 1.3710 SOURCE3 9 0.0200
715 n -n3 443.3 1.4080 SOURCE3 5 0.0087
716 n -n4 410.8 1.4320 SOURCE3 5 0.0098
717 n -n 469.7 1.3900 SOURCE3 5 0.0038
718 n -na 486.8 1.3790 SOURCE3 11 0.0071
719 n -nc 524.9 1.3561 SOURCE4 63 0.0104
720 n -nd 517.7 1.3603 SOURCE4 13 0.0122
721 n -nh 451.2 1.4025 SOURCE4 20 0.0074
722 n -no 381.2 1.4560 SOURCE3 4 0.0327
723 n -o 646.6 1.2640 SOURCE3 9 0.0381
724 n -oh 395.4 1.4100 SOURCE3 6 0.0106
725 no-no 138.3 1.8240 SOURCE3 1 0.0000
726 no-o 761.2 1.2190 SOURCE1 1838 0.0049
727 no-oh 400.5 1.4060 SOURCE2 1 0.0000
728 no-os 379.5 1.4229 SOURCE4 53 0.0076
729 no-os 379.5 1.4229 SOURCE4 53 0.0076
730 no-p2 306.3 1.7380 SOURCE3 10 0.2231
731 no-p3 234.7 1.8440 SOURCE3 3 0.0005
732 no-p4 220.4 1.8700 SOURCE3 3 0.0006
733 no-p5 240.5 1.8340 SOURCE3 4 0.0020
734 no-s 263.8 1.7420 SOURCE3 2 0.0000
735 n -os 395.0 1.4103 SOURCE4 30 0.0112
736 no-s4 143.0 1.9960 SOURCE3 3 0.0313
737 no-s6 149.6 1.9760 SOURCE3 3 0.0520
738 no-sh 225.4 1.8040 SOURCE3 1 0.0000
739 no-ss 212.4 1.8280 SOURCE3 3 0.0244
740 n -p2 310.3 1.7330 SOURCE3 8 0.0217
741 n -p3 282.2 1.7700 SOURCE3 9 0.0118
742 n -p4 309.5 1.7340 SOURCE3 1 0.0000
743 n -p5 331.3 1.7080 SOURCE4 6 0.0022
744 n -pc 304.8 1.7400 SOURCE3 3 0.0010
745 n -pd 304.8 1.7400 SOURCE3 3 same_as_n-pc
746 n -s 247.5 1.7670 SOURCE3 3 0.0011
747 n -s4 238.2 1.7820 SOURCE3 4 0.0214
748 n -s6 283.0 1.7151 SOURCE4 13 0.0138
749 n -sh 273.6 1.7280 SOURCE3 4 0.0128
750 n -ss 281.6 1.7170 SOURCE3 7 0.0133
751 n -sy 282.9 1.7152 SOURCE4 51 0.0079
752 oh-oh 340.5 1.4690 SOURCE3 1 0.0000
753 oh-os 355.8 1.4547 SOURCE4 19 0.0050
754 oh-p2 316.8 1.6300 SOURCE3 8 0.0916
755 oh-p3 278.8 1.6770 SOURCE3 3 0.0148
756 oh-p4 307.4 1.6410 SOURCE3 4 0.0092
757 oh-p5 321.2 1.6250 SOURCE3 92 0.0451
758 oh-py 332.1 1.6130 SOURCE3 79 0.0138
759 oh-s 190.0 1.8120 SOURCE3 2 0.0000
760 oh-s4 256.3 1.6954 SOURCE4 10 0.0091
761 oh-s6 344.1 1.5880 SOURCE3 13 0.0091
762 oh-sh 258.6 1.6920 SOURCE3 2 0.0003
763 oh-ss 265.6 1.6820 SOURCE3 4 0.0131
764 oh-sy 290.4 1.6490 SOURCE4 33 0.0044
765 o -o 384.3 1.4300 SOURCE3 2 0.0500
766 o -oh 294.6 1.5170 SOURCE3 2 0.0000
767 o -os 306.3 1.5040 SOURCE3 3 0.0117
768 o -p2 449.7 1.5080 SOURCE3 17 0.0306
769 o -p3 440.4 1.5150 SOURCE3 35 0.0297
770 o -p4 456.4 1.5030 SOURCE3 42 0.0749
771 o -p5 487.7 1.4810 SOURCE1 263 0.0205
772 o -pe 432.6 1.5210 SOURCE3 20 0.0171
773 o -pf 432.6 1.5210 SOURCE3 20 same_as_o-pe
774 o -px 459.2 1.5010 SOURCE3 37 0.0160
775 o -py 477.5 1.4880 SOURCE3 63 0.0091
776 o -s 194.8 1.8020 SOURCE3 2 0.0000
777 o -s2 333.6 1.5990 SOURCE3 3 0.0707
778 o -s4 448.7 1.4970 SOURCE1 90 0.0000
779 o -s6 541.1 1.4360 SOURCE1 1038 0.0128
780 o -sh 328.0 1.6050 SOURCE3 2 0.0000
781 os-os 343.6 1.4660 SOURCE1 20 0.0067
782 os-p2 371.9 1.5730 SOURCE1 16 0.0000
783 os-p3 272.2 1.6860 SOURCE3 6 0.0201
784 os-p4 311.6 1.6360 SOURCE3 4 0.0057
785 os-p5 342.5 1.6020 SOURCE1 248 0.0400
786 os-py 328.5 1.6170 SOURCE3 17 0.0139
787 os-s 195.8 1.8000 SOURCE3 3 0.0052
788 o -ss 398.5 1.5370 SOURCE3 3 0.0501
789 os-s4 253.9 1.6990 SOURCE3 8 0.0223
790 os-s6 355.0 1.5770 SOURCE1 75 0.0030
791 os-sh 273.6 1.6710 SOURCE3 3 0.0106
792 os-ss 250.5 1.7040 SOURCE3 9 0.0277
793 os-sy 253.9 1.6990 SOURCE3 1 0.0000
794 o -sx 434.2 1.5080 SOURCE3 40 0.0130
795 o -sy 493.0 1.4660 SOURCE3 92 0.0114
796 p2-p2 490.3 1.7860 SOURCE3 25 0.3488
797 p2-p3 211.9 2.1520 SOURCE3 9 0.1777
798 p2-p4 200.4 2.1790 SOUECE3 1
799 p2-p5 199.9 2.1800 SOUECE3 1
800 p2-pe 401.6 1.8670 SOURCE3 16 0.3571
801 p2-pf 401.6 1.8670 SOURCE3 16 same_as_p2-pe
802 p2-s 361.6 1.7720 SOURCE3 26 0.3014
803 p2-s4 139.4 2.1900 SOUECE3 1
804 p2-s6 142.3 2.1800 SOUECE3 1
805 p2-sh 224.0 1.9710 SOURCE3 10 0.2829
806 p2-ss 226.6 1.9660 SOURCE3 10 0.2739
807 p3-p3 186.5 2.2140 SOURCE1 41 0.0000
808 p3-p4 185.7 2.2160 SOURCE3 3 0.0011
809 p3-p5 186.9 2.2130 SOURCE3 9 0.0265
810 p3-s 179.7 2.0700 SOUECE3 1
811 p3-s4 173.2 2.0870 SOURCE3 8 0.2235
812 p3-s6 176.9 2.0770 SOURCE3 11 0.1420
813 p3-sh 157.3 2.1320 SOURCE3 3 0.0078
814 p3-ss 161.0 2.1210 SOURCE3 3 0.0059
815 p4-p4 273.1 2.0340 SOURCE1 1 0.0000
816 p4-p5 178.0 2.2370 SOUECE3 1
817 p4-s 152.7 2.1460 SOURCE3 5 0.0601
818 p4-s4 123.2 2.2510 SOUECE3 1
819 p4-s6 118.9 2.2690 SOUECE3 1
820 p4-sh 163.1 2.1150 SOURCE3 4 0.0008
821 p4-ss 167.0 2.1040 SOURCE3 4 0.0044
822 p5-p5 261.4 2.0540 SOURCE1 1 0.0000
823 p5-s 250.8 1.9220 SOURCE1 89 0.0140
824 p5-s4 191.9 2.0400 SOUECE3 1
825 p5-s6 191.9 2.0400 SOUECE3 1
826 p5-sh 175.0 2.0820 SOURCE3 3 0.0035
827 p5-ss 163.1 2.1149 SOURCE4 24 0.0106
828 pe-pe 240.7 2.0920 SOURCE3 7 0.1369
829 pe-pf 260.8 2.0550 SOURCE3 1 0.0000
830 pe-px 291.4 2.0050 SOURCE3 12 0.2609
831 pe-py 278.6 2.0250 SOURCE3 12 0.2617
832 pe-s 374.7 1.7580 SOURCE3 31 0.3197
833 pe-sx 145.9 2.1680 SOURCE3 9 0.1743
834 pe-sy 133.0 2.2130 SOURCE3 6 0.0127
835 pf-pf 240.7 2.0920 SOURCE3 7 same_as_pe-pe
836 pf-px 291.4 2.0050 SOURCE3 12 same_as_pe-px
837 pf-py 278.6 2.0250 SOURCE3 12 same_as_pe-py
838 pf-s 374.7 1.7580 SOURCE3 31 same_as_pe-s
839 pf-sx 145.9 2.1680 SOURCE3 9 same_as_pe-sx
840 pf-sy 133.0 2.2130 SOURCE3 6 same_as_pe-sy
841 px-py 192.3 2.1990 SOURCE3 5 0.0238
842 px-sx 125.4 2.2420 SOURCE3 3 0.0119
843 px-sy 123.7 2.2490 SOURCE3 3 0.0272
844 py-py 197.5 2.1860 SOURCE3 8 0.0132
845 py-sx 121.2 2.2590 SOURCE3 7 0.0603
846 py-sy 141.7 2.1820 SOURCE3 5 0.0047
847 s4-s4 151.5 2.0800 SOUECE3 1
848 s4-s6 151.5 2.0800 SOUECE3 1
849 s4-sh 125.7 2.1680 SOURCE3 3 0.0227
850 s4-ss 126.2 2.1660 SOURCE3 5 0.0247
851 s6-s6 151.5 2.0800 SOUECE3 1
852 s6-sh 142.6 2.1080 SOURCE3 3 0.0144
853 s6-ss 139.6 2.1180 SOURCE3 5 0.0209
854 sh-sh 158.9 2.0580 SOURCE2 1 0.0000
855 sh-ss 155.8 2.0670 SOURCE3 3 0.0029
856 s -s 169.0 2.0300 SOURCE3 1 0.0000
857 s -s2 229.2 1.8970 SOURCE1 5 0.0000
858 s -s4 152.8 2.0760 SOURCE3 4 0.0345
859 s -s6 166.0 2.0380 SOURCE3 3 0.0311
860 s -sh 142.0 2.1100 SOURCE3 2 0.0000
861 s -ss 148.5 2.0890 SOURCE3 1 0.0000
862 ss-ss 161.7 2.0500 SOURCE1 225 0.0015
863 sx-sx 80.9 2.3910 SOURCE3 3 0.0185
864 sx-sy 105.3 2.2550 SOURCE3 5 0.0737
865 sy-sy 106.4 2.2500 SOURCE3 3 0.0289
866
867 hw-ow-hw 42.730 104.520 AMBER 1 TIP3P_water
868 hw-hw-ow 0.000 127.740 AMBER 1 (found_in_crystallographic_water_with_3_bonds)
869 br-c1-br 57.760 180.000 Guess 0
870 br-c1-c1 54.930 180.000 SOURCE3 1 0.0000
871 c1-c1-c1 64.410 180.000 SOURCE3 1 0.0000
872 c1-c1-c2 60.840 180.000 SOURCE3 2 0.0000
873 c1-c1-c3 56.280 178.460 SOURCE4 188 0.6631
874 c1-c1-ca 56.920 180.000 SOURCE3 1
875 c1-c1-cl 55.270 180.000 SOURCE3 1
876 c1-c1-f 61.020 180.000 SOURCE3 1
877 c1-c1-ha 44.840 178.380 SOURCE3 41 2.0683
878 c1-c1-hc 44.730 180.000 SOURCE3 1
879 c1-c1-i 49.800 180.000 SOURCE3 1 0.0000
880 c1-c1-n1 67.170 180.000 SOURCE3 1
881 c1-c1-n2 65.170 180.000 SOURCE3 1
882 c1-c1-n3 59.770 180.000 SOURCE3 1
883 c1-c1-n4 59.090 179.560 SOURCE3 3 0.3096
884 c1-c1-n 62.130 177.180 SOURCE3 1 0.0000
885 c1-c1-na 61.230 176.750 SOURCE3 8 2.9328
886 c1-c1-nh 61.440 179.270 SOURCE3 3 0.2357
887 c1-c1-no 59.380 180.000 SOURCE3 3 0.0000
888 c1-c1-o 66.790 180.000 SOURCE3 1 0.0000
889 c1-c1-oh 62.700 176.650 SOURCE3 1 0.0000
890 c1-c1-os 62.770 176.420 SOURCE3 2 0.0000
891 c1-c1-p2 51.510 180.000 SOURCE3 1
892 c1-c1-p3 52.470 169.630 SOURCE3 2 0.0000
893 c1-c1-p4 50.940 180.000 SOURCE3 1
894 c1-c1-p5 52.560 176.170 SOURCE3 2 0.0000
895 c1-c1-s4 68.490 167.470 SOURCE3 2 0.0000
896 c1-c1-s6 68.020 174.380 SOURCE3 2 0.0000
897 c1-c1-s 70.430 179.970 SOURCE3 1 0.0000
898 c1-c1-sh 68.520 180.000 SOURCE3 1
899 c1-c1-ss 69.890 173.220 SOURCE3 2 0.0000
900 c2-c1-c2 58.200 180.000 SOURCE3 1 0.0000
901 c2-c1-ce 58.180 179.010 SOURCE4 6 0.4656
902 c2-c1-n1 63.140 180.000 HF/6-31G* 1
903 c2-c1-o 63.070 179.500 SOURCE2 1 0.0000
904 c2-c1-s2 71.800 172.980 SOURCE3 1 0.0000
905 c3-c1-c3 51.750 180.000 Guess 0
906 c3-c1-cg 55.790 178.520 SOURCE4 39 0.5063
907 c3-c1-n1 58.100 178.500 SOURCE4 77 0.5443
908 ca-c1-ca 52.830 180.000 Guess 0
909 c -c1-c1 56.330 180.000 SOURCE3 1
910 cg-c1-ha 43.980 177.410 SOURCE3 22 2.4947
911 ch-c1-ha 43.980 177.410 SOURCE3 22 same_as_cg-c1-ha
912 cl-c1-cl 53.920 180.000 Guess 0
913 f -c1-f 58.190 180.000 Guess 0
914 i -c1-i 53.410 180.000 Guess 0
915 n1-c1-n1 93.200 102.010 SOURCE3 1
916 n1-c1-n3 63.710 169.700 SOURCE2 1 0.0000
917 n1-c1-nh 64.020 177.430 SOURCE4 7 0.7877
918 n1-c1-os 64.720 178.590 SOURCE3 1 0.0000
919 n1-c1-p3 53.480 171.200 SOURCE2 1 0.0000
920 n1-c1-ss 70.640 178.680 SOURCE3 1 0.0000
921 n2-c1-n2 65.990 180.000 Guess 0
922 n2-c1-o 69.150 171.790 SOURCE3 2 0.3594
923 n2-c1-s 72.750 176.010 SOURCE4 9 0.1123
924 n3-c1-n3 57.360 180.000 Guess 0
925 n4-c1-n4 56.350 180.000 Guess 0
926 na-c1-na 58.620 180.000 Guess 0
927 ne-c1-o 69.390 172.330 SOURCE3 1 0.0000
928 ne-c1-s 72.880 175.810 SOURCE4 8 0.2356
929 nf-c1-o 69.390 172.330 SOURCE3 1 same_as_ne-c1-o
930 nh-c1-nh 59.550 180.000 Guess 0
931 n -c1-n 60.030 180.000 Guess 0
932 no-c1-no 56.830 180.000 Guess 0
933 oh-c1-oh 60.910 180.000 Guess 0
934 o -c1-o 69.270 180.000 Guess 0
935 os-c1-os 60.960 180.000 Guess 0
936 p2-c1-p2 50.310 180.000 Guess 0
937 p3-c1-p3 49.750 180.000 Guess 0
938 p4-c1-p4 49.750 180.000 Guess 0
939 p5-c1-p5 50.800 180.000 Guess 0
940 s2-c1-s2 89.430 180.000 Guess 0
941 s4-c1-s4 81.700 180.000 Guess 0
942 s6-c1-s6 82.840 180.000 Guess 0
943 sh-c1-sh 84.910 180.000 Guess 0
944 s -c1-s 87.510 180.000 Guess 0
945 ss-c1-ss 84.960 180.000 Guess 0
946 br-c2-br 68.560 115.060 SOURCE3 1 0.0000
947 br-c2-c2 63.970 118.960 SOURCE4 6 0.4902
948 br-c2-c3 63.710 115.330 SOURCE4 6 0.5872
949 br-c2-ce 63.210 121.590 SOURCE4 7 0.7078
950 br-c2-h4 43.040 113.940 SOURCE4 6 0.4017
951 br-c2-ha 43.180 113.280 SOURCE3 1 0.0000
952 c1-c2-c1 72.260 116.770 SOURCE3 1
953 c1-c2-c2 70.340 121.620 SOURCE3 1
954 c1-c2-c3 64.220 124.920 SOURCE4 17 0.7576
955 c1-c2-f 67.990 124.900 SOURCE2 1 0.0000
956 c1-c2-ha 50.430 121.370 SOURCE3 8 0.0055
957 c2-c2-c2 69.840 121.810 SOURCE3 10 0.3843
958 c2-c2-c3 64.330 123.420 SOURCE3 41 2.6057
959 c2-c2-ca 66.880 117.000 SOURCE3 1
960 c2-c2-cc 70.220 117.210 SOURCE3 2 0.3418
961 c2-c2-cd 70.220 117.210 SOURCE3 2 same_as_c2-c2-cc
962 c2-c2-cl 62.820 122.850 SOURCE4 23 0.6711
963 c2-c2-cx 64.500 125.400 SOURCE4 12 1.8494
964 c2-c2-cy 70.420 103.300 SOURCE2 1 0.0000
965 c2-c2-f 68.110 122.920 SOURCE4 12 0.5301
966 c2-c2-h4 49.750 122.540 SOURCE4 69 1.1900
967 c2-c2-ha 50.040 120.940 SOURCE3 254 1.3150
968 c2-c2-hc 50.300 119.700 SOURCE3 1
969 c2-c2-hx 48.980 126.450 SOURCE3 3 0.0219
970 c2-c2-i 56.280 121.030 SOURCE3 2 0.0000
971 c2-c2-n1 71.690 122.980 HF/6-31G* 1
972 c2-c2-n2 71.290 126.010 SOURCE3 1 0.0000
973 c2-c2-n3 70.330 124.550 SOURCE3 1
974 c2-c2-n4 67.180 121.520 SOURCE3 5 1.2656
975 c2-c2-n 68.860 123.200 SOURCE4 15 1.8657
976 c2-c2-na 69.830 121.380 SOURCE3 26 6.9463
977 c2-c2-nh 69.800 124.990 SOURCE3 7 0.9929
978 c2-c2-no 67.520 124.090 SOURCE4 6 1.2772
979 c2-c2-o 71.920 130.890 SOURCE3 2 0.0201
980 c2-c2-oh 71.640 122.070 SOURCE4 6 1.0883
981 c2-c2-os 71.040 121.890 SOURCE4 33 1.3457
982 c2-c2-p2 66.940 115.100 SOURCE3 1
983 c2-c2-p3 59.410 124.830 SOURCE3 5 2.1222
984 c2-c2-p4 61.010 119.760 SOURCE3 1
985 c2-c2-p5 58.230 125.970 SOURCE3 1
986 c2-c2-s4 79.550 119.840 SOURCE3 1
987 c2-c2-s6 79.490 120.010 SOURCE3 1
988 c2-c2-s 77.520 129.370 SOURCE3 2 0.0000
989 c2-c2-sh 77.030 125.700 SOURCE3 3 1.3390
990 c2-c2-ss 79.470 122.860 SOURCE4 13 1.7467
991 c3-c2-c3 62.700 116.520 SOURCE3 15 3.1001
992 c3-c2-cc 63.220 125.380 SOURCE4 26 1.8978
993 c3-c2-cd 63.160 125.640 SOURCE3 1 same_as_c3-c2-cc
994 c3-c2-ce 64.190 123.020 SOURCE4 1189 1.9006
995 c3-c2-cf 63.960 123.870 SOURCE4 99 1.2875
996 c3-c2-h4 45.300 119.250 SOURCE4 22 2.1707
997 c3-c2-ha 45.660 117.300 SOURCE3 33 1.7453
998 c3-c2-hc 45.150 120.000 SOURCE3 1
999 c3-c2-n2 66.470 123.520 SOURCE4 141 2.2935
1000 c3-c2-n 66.790 114.800 SOURCE4 12 1.8112
1001 c3-c2-na 64.950 122.540 SOURCE3 1 0.0000
1002 c3-c2-ne 66.960 122.150 SOURCE3 4 0.2197
1003 c3-c2-nf 66.960 122.150 SOURCE3 4 same_as_c3-c2-ne
1004 c3-c2-nh 66.690 118.590 SOURCE3 6 2.2622
1005 c3-c2-o 67.880 123.180 SOURCE4 5 0.9226
1006 c3-c2-oh 68.500 115.040 SOURCE4 36 2.0110
1007 c3-c2-os 68.770 112.690 SOURCE4 50 2.4254
1008 c3-c2-p2 62.400 122.740 SOURCE3 2 0.0000
1009 c3-c2-s 79.470 115.440 SOURCE3 2 0.0115
1010 c3-c2-ss 77.990 119.660 SOURCE4 45 1.9732
1011 ca-c2-ca 63.510 117.880 SOURCE3 1
1012 ca-c2-hc 45.280 123.300 SOURCE3 1
1013 c -c2-c2 67.930 120.700 SOURCE3 1
1014 c -c2-c3 63.870 119.700 SOURCE3 1
1015 c -c2-c 66.570 118.880 SOURCE3 1
1016 cc-c2-h4 49.190 120.330 SOURCE4 7 0.0865
1017 cc-c2-ha 49.070 120.760 SOURCE3 11 1.4155
1018 cc-c2-nh 69.460 122.960 SOURCE4 10 0.7347
1019 cc-c2-o 72.800 123.590 SOURCE4 6 0.0560
1020 cd-c2-ha 49.070 120.760 SOURCE3 11 1.4155
1021 ce-c2-cl 62.430 123.900 SOURCE4 11 0.3570
1022 ce-c2-h4 49.380 122.290 SOURCE4 75 1.4008
1023 ce-c2-ha 49.570 121.190 SOURCE3 122 0.5318
1024 ce-c2-na 68.820 123.710 SOURCE4 6 2.0109
1025 ce-c2-nh 70.640 120.720 SOURCE4 93 2.2537
1026 ce-c2-no 68.450 119.650 SOURCE4 5 0.9817
1027 ce-c2-o 73.660 123.080 SOURCE4 5 0.2391
1028 ce-c2-oh 70.900 123.270 SOURCE4 42 1.8111
1029 ce-c2-os 70.470 122.520 SOURCE4 51 2.4680
1030 cf-c2-ha 49.570 121.190 SOURCE3 122 same_as_ce-c2-ha
1031 c -c2-ha 47.670 121.330 SOURCE3 4 0.2462
1032 c -c2-hc 48.000 119.700 SOURCE3 1
1033 cl-c2-cl 64.100 114.270 SOURCE4 10 0.5850
1034 cl-c2-h4 43.820 113.770 SOURCE4 9 0.6228
1035 cl-c2-ha 43.940 113.200 SOURCE3 1 0.0000
1036 cx-c2-ha 46.610 115.890 SOURCE4 15 0.3682
1037 f -c2-f 70.670 109.600 SOURCE2 2 0.6000
1038 f -c2-ha 51.250 110.000 SOURCE2 1 0.0000
1039 h4-c2-n2 52.400 120.690 SOURCE4 13 1.3105
1040 h4-c2-n 50.480 113.570 SOURCE4 26 1.0283
1041 h4-c2-na 51.030 113.220 SOURCE4 9 0.6345
1042 h4-c2-ne 52.870 119.630 SOURCE4 10 1.6786
1043 h4-c2-nh 51.550 115.640 SOURCE4 31 1.0081
1044 h4-c2-no 49.390 113.380 SOURCE4 6 0.1240
1045 h4-c2-os 52.230 113.700 SOURCE3 13 2.0464
1046 h4-c2-ss 54.230 118.470 SOURCE3 9 2.5335
1047 h5-c2-n2 52.410 120.160 SOURCE4 27 1.8999
1048 h5-c2-na 48.230 126.390 SOURCE3 4 0.3299
1049 h5-c2-ne 52.760 119.620 SOURCE4 17 1.3235
1050 h5-c2-nh 51.850 113.930 SOURCE4 50 0.8394
1051 ha-c2-ha 38.020 117.650 SOURCE3 349 1.3426
1052 ha-c2-n1 51.830 120.760 SOURCE3 8 0.6632
1053 ha-c2-n2 52.390 120.540 SOURCE3 92 1.4571
1054 ha-c2-n3 52.440 113.540 SOURCE3 1
1055 ha-c2-n 50.490 113.400 SOURCE3 4 1.2182
1056 ha-c2-na 51.180 112.420 SOURCE3 8 0.6507
1057 ha-c2-ne 52.480 121.180 SOURCE3 68 0.6824
1058 ha-c2-nf 52.480 121.180 SOURCE3 68 same_as_ha-c2-ne
1059 ha-c2-nh 51.290 116.680 SOURCE3 13 2.5734
1060 ha-c2-no 49.640 112.140 SOURCE3 2 0.0264
1061 ha-c2-o 55.300 117.230 SOURCE3 2 0.0201
1062 ha-c2-oh 52.340 116.180 SOURCE3 2 0.0000
1063 ha-c2-os 52.430 112.690 SOURCE3 13 2.5851
1064 ha-c2-p2 44.050 121.480 SOURCE3 122 0.4329
1065 ha-c2-p3 41.120 114.310 SOURCE3 3 0.0000
1066 ha-c2-p4 40.790 117.860 SOURCE3 1
1067 ha-c2-p5 39.360 120.100 SOURCE3 2 0.0000
1068 ha-c2-pe 43.490 121.460 SOURCE3 104 0.7821
1069 ha-c2-pf 43.490 121.460 SOURCE3 104 same_as_ha-c2-pe
1070 ha-c2-s2 58.460 118.740 SOURCE3 2 0.0000
1071 ha-c2-s4 54.190 115.300 SOURCE3 2 0.0000
1072 ha-c2-s 54.950 115.700 SOURCE3 2 0.0000
1073 ha-c2-s6 53.880 116.600 SOURCE3 2 0.0000
1074 ha-c2-sh 54.480 111.740 SOURCE3 1 0.0000
1075 ha-c2-ss 54.640 116.720 SOURCE3 7 2.7543
1076 hc-c2-hc 37.810 118.920 SOURCE3 1
1077 hc-c2-n2 52.420 120.400 SOURCE3 1
1078 hc-c2-n 50.350 114.040 SOURCE3 1
1079 hc-c2-na 49.730 119.100 SOURCE3 1
1080 hc-c2-nh 52.030 113.360 SOURCE3 1
1081 hc-c2-no 49.640 112.120 SOURCE3 1
1082 hc-c2-oh 52.330 116.220 SOURCE3 1
1083 hc-c2-os 51.650 116.110 SOURCE3 1
1084 hc-c2-p3 40.610 117.190 SOURCE3 1
1085 hc-c2-p5 39.440 119.580 SOURCE3 1
1086 hc-c2-s4 54.000 116.120 SOURCE3 1
1087 hc-c2-s6 54.150 115.450 SOURCE3 1
1088 hc-c2-sh 53.550 115.630 SOURCE3 1
1089 hc-c2-ss 54.900 115.620 SOURCE3 1
1090 hx-c2-n4 48.420 113.030 SOURCE3 3 0.3873
1091 i -c2-i 60.960 117.940 SOURCE3 1 0.0000
1092 n1-c2-n1 73.610 124.150 HF/6-31G* 1
1093 n2-c2-n2 77.960 113.820 SOURCE3 1 0.0000
1094 n2-c2-n4 72.030 113.050 SOURCE4 6 0.3318
1095 n2-c2-na 71.710 123.620 SOURCE3 1 0.0000
1096 n2-c2-nh 72.620 124.270 SOURCE3 12 2.4114
1097 n2-c2-oh 74.360 122.080 SOURCE3 1 0.0000
1098 n2-c2-os 74.320 119.820 SOURCE4 20 1.2664
1099 n2-c2-ss 79.560 129.770 SOURCE3 1 0.0000
1100 n3-c2-n3 73.450 118.470 SOURCE3 1
1101 n4-c2-n4 67.720 113.930 SOURCE3 1 0.0000
1102 n4-c2-ss 81.510 116.260 SOURCE4 7 2.4226
1103 na-c2-na 73.650 109.330 SOURCE3 3 3.0187
1104 ne-c2-nh 73.020 123.570 SOURCE4 126 2.4468
1105 ne-c2-os 74.860 118.760 SOURCE4 5 0.3382
1106 ne-c2-ss 82.780 120.060 SOURCE4 9 1.3423
1107 nf-c2-nh 73.280 122.720 SOURCE3 2 same_as_ne-c2-nh
1108 nh-c2-nh 74.460 112.720 SOURCE4 257 1.8176
1109 nh-c2-oh 74.050 117.160 SOURCE4 7 0.8698
1110 nh-c2-os 74.320 114.290 SOURCE4 18 1.0900
1111 nh-c2-ss 85.090 111.550 SOURCE4 37 1.1778
1112 n -c2-n2 70.560 125.950 SOURCE3 2 5.0202
1113 n -c2-n 71.550 113.230 SOURCE3 1 0.0000
1114 n -c2-na 74.570 105.420 SOURCE3 1 0.0000
1115 n -c2-ne 70.890 125.380 SOURCE4 10 1.6819
1116 n -c2-nh 74.200 109.140 SOURCE4 22 1.5634
1117 no-c2-no 69.430 113.900 SOURCE3 1 0.0000
1118 n -c2-ss 84.580 111.060 SOURCE4 9 0.5522
1119 oh-c2-oh 76.030 114.330 SOURCE3 1 0.0000
1120 o -c2-o 80.230 121.690 SOURCE3 1
1121 o -c2-oh 76.690 121.230 SOURCE4 6 0.0958
1122 o -c2-s 81.200 127.680 SOURCE3 2 0.0547
1123 os-c2-os 74.210 115.800 SOURCE3 1 0.0000
1124 p2-c2-p2 62.800 129.800 SOURCE3 1
1125 p3-c2-p3 60.610 115.540 SOURCE3 1 0.0000
1126 p5-c2-p5 58.010 121.850 SOURCE3 1
1127 s4-c2-s4 99.130 120.320 SOURCE3 1
1128 s4-c2-s6 99.290 119.950 SOURCE3 1
1129 s6-c2-s6 99.280 119.970 SOURCE3 1
1130 sh-c2-sh 102.460 110.480 SOURCE3 1 0.0000
1131 sh-c2-ss 100.350 117.820 SOURCE3 1
1132 s -c2-s 100.060 121.670 SOURCE3 1
1133 ss-c2-ss 100.540 120.240 SOURCE3 1 0.0000
1134 br-c3-br 67.460 109.030 SOURCE4 6 0.5435
1135 br-c3-c1 62.770 111.800 SOURCE2 3 0.2160
1136 br-c3-c3 63.030 109.250 SOURCE3 10 0.5685
1137 br-c3-c 62.920 110.370 SOURCE4 13 2.4747
1138 br-c3-h1 43.120 103.040 SOURCE3 5 0.3092
1139 br-c3-h2 42.340 107.100 SOURCE4 7 0.2378
1140 br-c3-hc 42.400 106.500 SOURCE3 1
1141 c1-c3-c1 66.500 109.000 SOURCE2 1 0.0000
1142 c1-c3-c2 65.000 111.110 SOURCE4 12 0.7366
1143 c1-c3-c3 64.290 111.420 SOURCE4 197 1.2106
1144 c1-c3-ca 64.930 110.950 SOURCE4 28 1.1203
1145 c1-c3-cc 64.290 114.290 SOURCE4 8 0.1535
1146 c1-c3-cd 64.360 114.060 SOURCE4 5 0.0462
1147 c1-c3-cl 62.890 110.630 SOURCE2 3 1.2257
1148 c1-c3-h1 48.350 109.290 SOURCE4 133 0.5701
1149 c1-c3-hc 48.250 109.750 SOURCE3 12 0.8436
1150 c1-c3-hx 47.760 112.050 SOURCE4 17 0.2587
1151 c1-c3-n3 67.030 112.590 SOURCE4 28 0.9555
1152 c1-c3-n4 66.530 112.040 SOURCE4 11 0.5701
1153 c1-c3-n 67.410 112.080 SOURCE4 18 0.9568
1154 c1-c3-nh 67.250 112.790 SOURCE4 8 0.9453
1155 c1-c3-oh 69.490 109.140 SOURCE4 39 0.6500
1156 c1-c3-os 69.270 108.880 SOURCE4 31 0.9597
1157 c2-c3-c2 63.930 112.080 SOURCE4 153 0.7742
1158 c2-c3-c3 63.530 111.440 SOURCE4 2891 1.7167
1159 c2-c3-ca 63.710 112.450 SOURCE4 141 1.6755
1160 c2-c3-cc 64.000 112.490 SOURCE4 15 1.7250
1161 c2-c3-cd 64.460 110.890 SOURCE4 17 2.1339
1162 c2-c3-ce 64.080 111.750 SOURCE4 28 1.5646
1163 c2-c3-cf 63.960 112.190 SOURCE4 10 2.4554
1164 c2-c3-cl 62.050 112.070 SOURCE4 6 0.9936
1165 c2-c3-cx 63.650 112.620 SOURCE4 17 1.3287
1166 c2-c3-cy 66.760 101.330 SOURCE4 58 0.9262
1167 c2-c3-f 66.520 110.960 SOURCE4 25 0.2829
1168 c2-c3-h1 47.030 110.460 SOURCE3 17 1.1525
1169 c2-c3-h2 46.840 111.190 SOURCE4 17 0.8311
1170 c2-c3-hc 47.030 110.490 SOURCE3 159 0.7479
1171 c2-c3-hx 46.830 111.450 SOURCE4 20 0.9004
1172 c2-c3-n2 67.090 108.990 SOURCE4 10 1.2025
1173 c2-c3-n3 66.470 111.520 SOURCE4 158 1.4012
1174 c2-c3-n 66.730 111.380 SOURCE4 67 1.7559
1175 c2-c3-na 66.240 113.300 SOURCE4 27 1.2945
1176 c2-c3-nh 67.100 110.270 SOURCE4 56 1.8018
1177 c2-c3-oh 68.180 110.210 SOURCE4 220 1.4197
1178 c2-c3-os 68.450 108.480 SOURCE4 204 1.6082
1179 c2-c3-s4 79.190 109.730 SOURCE4 6 0.1722
1180 c2-c3-ss 80.520 104.970 SOURCE3 2 2.2248
1181 c3-c3-c3 63.210 110.630 SOURCE3 507 2.7845
1182 c3-c3-ca 63.250 112.090 SOURCE4 3859 1.5523
1183 c3-c3-cc 63.570 111.920 SOURCE4 695 1.6368
1184 c3-c3-cd 64.690 108.100 SOURCE3 5 same_as_c3-c3-cc
1185 c3-c3-ce 63.650 111.220 SOURCE4 395 1.7751
1186 c3-c3-cf 63.900 110.370 SOURCE4 95 1.5467
1187 c3-c3-cl 62.200 110.330 SOURCE3 20 1.1495
1188 c3-c3-cx 63.300 111.820 SOURCE4 179 2.4814
1189 c3-c3-cy 63.630 109.620 SOURCE3 5 2.0747
1190 c3-c3-f 66.220 109.410 SOURCE3 18 1.1878
1191 c3-c3-h1 46.360 110.070 SOURCE3 457 1.1542
1192 c3-c3-h2 46.020 111.590 SOURCE3 8 1.1217
1193 c3-c3-hc 46.370 110.050 SOURCE3 2092 0.6991
1194 c3-c3-hx 46.020 111.740 SOURCE3 15 1.2365
1195 c3-c3-i 58.480 110.960 SOURCE3 2 0.0000
1196 c3-c3-n1 66.640 108.860 SOURCE4 9 0.8093
1197 c3-c3-n2 66.400 109.160 SOURCE3 8 1.4079
1198 c3-c3-n3 66.180 110.380 SOURCE3 69 2.9054
1199 c3-c3-n4 64.450 114.320 SOURCE4 567 2.4412
1200 c3-c3-n 65.850 112.130 SOURCE3 31 2.0700
1201 c3-c3-na 65.730 112.810 SOURCE4 595 1.5050
1202 c3-c3-nh 66.390 110.450 SOURCE4 1514 1.3881
1203 c3-c3-no 65.210 109.270 SOURCE4 25 1.1817
1204 c3-c3-o 68.590 112.970 SOURCE4 14 1.0277
1205 c3-c3-oh 67.720 109.430 SOURCE3 48 1.5023
1206 c3-c3-os 67.780 108.420 SOURCE3 122 1.6759
1207 c3-c3-p3 60.410 113.190 SOURCE4 15 0.2974
1208 c3-c3-p5 61.390 112.320 SOURCE4 106 1.1753
1209 c3-c3-s4 78.670 110.070 SOURCE4 38 0.8510
1210 c3-c3-s6 79.700 110.000 SOURCE4 152 1.4278
1211 c3-c3-sh 77.180 113.020 SOURCE4 80 1.3442
1212 c3-c3-ss 77.330 112.690 SOURCE3 24 2.1842
1213 c3-c3-sy 79.490 109.910 SOURCE4 22 0.9248
1214 ca-c3-ca 63.660 112.260 SOURCE4 385 1.7047
1215 ca-c3-cc 63.760 112.940 SOURCE4 61 1.2579
1216 ca-c3-cd 65.180 108.080 SOURCE3 8 same_as_ca-c3-cc
1217 ca-c3-ce 63.810 112.330 SOURCE4 51 1.1929
1218 ca-c3-cl 62.200 111.310 SOURCE4 16 0.8077
1219 ca-c3-cx 63.690 112.100 SOURCE4 5 2.1117
1220 ca-c3-f 66.140 111.760 SOURCE4 449 0.3492
1221 ca-c3-h1 46.780 110.950 SOURCE3 12 1.1170
1222 ca-c3-h2 47.030 109.660 SOURCE4 29 1.2184
1223 ca-c3-hc 46.960 110.150 SOURCE3 47 1.2602
1224 ca-c3-hx 46.690 111.440 SOURCE4 33 0.4691
1225 ca-c3-n2 65.920 112.490 SOURCE4 22 1.1043
1226 ca-c3-n3 66.180 112.130 SOURCE4 387 1.2309
1227 ca-c3-n4 64.870 114.540 SOURCE4 22 2.3986
1228 ca-c3-n 66.290 112.430 SOURCE4 201 1.5133
1229 ca-c3-na 66.270 112.810 SOURCE4 104 1.5807
1230 ca-c3-nc 68.200 106.510 SOURCE3 1 0.0000
1231 ca-c3-nd 68.200 106.510 SOURCE3 1 same_as_ca-c3-nc
1232 ca-c3-nh 66.640 111.410 SOURCE4 147 1.0074
1233 ca-c3-oh 67.940 110.550 SOURCE4 348 1.2310
1234 ca-c3-os 68.190 108.890 SOURCE4 411 1.0102
1235 ca-c3-p5 61.350 113.410 SOURCE4 19 1.4444
1236 ca-c3-s6 79.570 111.360 SOURCE4 15 1.4775
1237 ca-c3-ss 78.350 110.660 SOURCE4 78 1.4797
1238 ca-c3-sx 78.680 110.800 SOURCE4 16 0.5396
1239 c -c3-c1 64.560 112.640 SOURCE4 11 1.0678
1240 c -c3-c2 64.140 111.320 SOURCE4 92 1.8522
1241 c -c3-c3 63.790 110.530 SOURCE3 62 1.9636
1242 c -c3-c 64.060 111.610 SOURCE4 151 2.1872
1243 c -c3-ca 64.130 110.990 SOURCE4 481 1.7257
1244 c -c3-cc 63.940 112.690 SOURCE4 61 1.4162
1245 cc-c3-cc 63.640 114.440 SOURCE4 9 0.7894
1246 cc-c3-cd 67.300 102.350 SOURCE3 1 0.0000
1247 cc-c3-cx 63.850 112.550 SOURCE4 5 1.4317
1248 c -c3-cd 63.810 113.170 SOURCE4 43 1.3583
1249 c -c3-ce 64.020 111.980 SOURCE4 16 2.1388
1250 cc-c3-f 66.730 111.130 SOURCE4 60 0.4791
1251 cc-c3-h1 47.030 111.620 SOURCE3 20 1.0215
1252 cc-c3-hc 47.200 110.860 SOURCE3 85 1.0276
1253 cc-c3-hx 47.170 111.020 SOURCE4 9 0.7503
1254 c -c3-cl 62.300 111.160 SOURCE4 41 1.2257
1255 cc-c3-n2 66.850 110.470 SOURCE4 11 0.5153
1256 cc-c3-n3 66.670 111.570 SOURCE4 66 1.2287
1257 cc-c3-n4 64.880 115.580 SOURCE4 6 1.1723
1258 cc-c3-n 66.740 112.050 SOURCE4 23 1.5593
1259 cc-c3-na 66.430 113.390 SOURCE4 8 0.8010
1260 cc-c3-nc 68.370 107.040 SOURCE3 2 0.0000
1261 cc-c3-nh 66.500 113.020 SOURCE4 14 1.6083
1262 cc-c3-oh 68.010 111.510 SOURCE4 61 1.4663
1263 cc-c3-os 68.570 108.820 SOURCE4 84 1.2451
1264 cc-c3-p5 60.750 116.230 SOURCE4 6 0.7766
1265 cc-c3-sh 77.340 114.020 SOURCE3 1 same_as_cd-c3-sh
1266 cc-c3-ss 78.390 111.090 SOURCE4 35 0.8623
1267 c -c3-cx 64.080 111.090 SOURCE4 9 1.2357
1268 cd-c3-cd 65.520 107.990 SOURCE3 10 5.1937
1269 cd-c3-f 66.530 111.800 SOURCE4 9 0.4528
1270 cd-c3-h1 47.030 111.620 SOURCE3 20 1.0215
1271 cd-c3-hc 47.200 110.860 SOURCE3 85 1.0276
1272 cd-c3-n3 66.960 110.590 SOURCE4 45 1.4707
1273 cd-c3-n 67.110 110.830 SOURCE4 9 1.3462
1274 cd-c3-nd 68.370 107.040 SOURCE3 2 same_as_cc-c3-nc
1275 cd-c3-nh 67.060 111.110 SOURCE4 7 2.0959
1276 cd-c3-oh 68.280 110.640 SOURCE4 55 1.5008
1277 cd-c3-os 67.810 111.280 SOURCE3 7 same_as_cc-c3-os
1278 cd-c3-sh 77.340 114.020 SOURCE3 1 0.0000
1279 cd-c3-ss 78.450 110.910 SOURCE4 8 0.8705
1280 ce-c3-ce 64.240 111.440 SOURCE4 18 0.3695
1281 ce-c3-cy 66.340 102.820 SOURCE4 6 0.1191
1282 ce-c3-h1 47.280 109.650 SOURCE4 98 0.9337
1283 ce-c3-hc 47.000 110.980 SOURCE3 27 0.1559
1284 ce-c3-n3 66.430 111.900 SOURCE4 20 0.5035
1285 ce-c3-n 67.090 110.410 SOURCE4 6 1.1405
1286 ce-c3-oh 68.000 111.050 SOURCE4 17 1.5159
1287 ce-c3-os 68.640 108.100 SOURCE4 16 1.9583
1288 ce-c3-ss 78.300 111.100 SOURCE4 7 2.0156
1289 c -c3-f 66.820 109.980 SOURCE4 38 0.9895
1290 cf-c3-cy 66.330 102.850 SOURCE4 49 0.2818
1291 cf-c3-h1 47.350 109.340 SOURCE4 21 0.7788
1292 cf-c3-hc 47.000 110.980 SOURCE3 27 same_as_ce-c3-hc
1293 cf-c3-n3 66.510 111.640 SOURCE4 8 1.1575
1294 c -c3-h1 47.630 107.660 SOURCE3 66 1.4015
1295 c -c3-h2 47.160 109.690 SOURCE4 38 1.0614
1296 c -c3-hc 47.200 109.680 SOURCE3 614 0.6426
1297 c -c3-hx 47.230 109.540 SOURCE4 47 0.6627
1298 cl-c3-cl 62.700 111.030 SOURCE2 6 1.1324
1299 cl-c3-f 63.600 109.020 SOURCE4 15 0.3609
1300 cl-c3-h1 43.710 105.930 SOURCE3 19 1.1883
1301 cl-c3-h2 43.490 107.140 SOURCE4 50 0.5973
1302 cl-c3-hc 43.360 107.650 SOURCE2 2 2.2500
1303 cl-c3-os 64.920 111.400 SOURCE4 8 0.8275
1304 cl-c3-ss 78.390 112.940 SOURCE4 10 1.4625
1305 c -c3-n2 66.920 109.550 SOURCE4 55 1.4579
1306 c -c3-n3 66.590 111.140 SOURCE4 629 1.6673
1307 c -c3-n4 65.070 114.210 SOURCE4 27 1.5388
1308 c -c3-n 66.670 111.560 SOURCE3 28 1.7981
1309 c -c3-na 66.810 111.370 SOURCE4 31 1.6229
1310 c -c3-nh 67.360 109.430 SOURCE4 42 1.7022
1311 c -c3-oh 68.650 108.700 SOURCE4 299 1.3415
1312 c -c3-os 68.030 109.820 SOURCE3 10 2.0612
1313 c -c3-p5 62.230 110.410 SOURCE4 15 2.2683
1314 c -c3-s6 80.060 110.220 SOURCE4 5 2.0076
1315 c -c3-sh 79.050 108.820 SOURCE4 12 0.8354
1316 c -c3-ss 78.090 111.580 SOURCE3 5 1.9506
1317 cx-c3-cx 63.530 112.580 SOURCE4 7 1.2211
1318 cx-c3-h1 47.040 109.640 SOURCE4 175 0.8822
1319 cx-c3-hc 46.920 110.200 SOURCE4 356 0.8798
1320 cx-c3-hx 46.380 112.810 SOURCE4 12 0.0977
1321 cx-c3-n3 65.830 113.220 SOURCE4 33 1.3978
1322 cx-c3-n4 68.880 101.510 SOURCE4 12 0.0760
1323 cx-c3-n 66.220 112.590 SOURCE4 22 0.8034
1324 cx-c3-oh 68.100 109.970 SOURCE4 25 1.3176
1325 cx-c3-os 68.400 108.160 SOURCE4 26 1.0162
1326 cy-c3-h1 47.000 107.880 SOURCE4 162 0.9624
1327 cy-c3-hc 46.510 110.170 SOURCE3 16 0.5693
1328 cy-c3-n3 65.630 112.720 SOURCE4 7 1.0639
1329 cy-c3-oh 67.220 111.560 SOURCE4 138 0.5051
1330 cy-c3-os 68.450 106.790 SOURCE4 5 1.0955
1331 f -c3-f 71.260 107.160 SOURCE2 10 1.1324
1332 f -c3-h1 51.570 107.850 SOURCE3 14 0.9537
1333 f -c3-h2 51.360 108.410 SOURCE3 6 0.5081
1334 f -c3-h3 51.050 110.010 SOURCE4 19 0.6811
1335 f -c3-hc 51.330 108.920 SOURCE2 5 3.0534
1336 f -c3-n2 69.230 110.400 SOURCE2 3 2.6470
1337 f -c3-os 70.660 110.610 SOURCE4 45 1.1755
1338 f -c3-p5 63.700 107.250 SOURCE4 11 1.1735
1339 f -c3-s6 81.220 109.670 SOURCE4 24 0.4116
1340 f -c3-ss 78.640 111.890 SOURCE4 11 0.9479
1341 h1-c3-h1 39.180 109.550 SOURCE3 1888 1.1205
1342 h1-c3-n1 49.990 107.310 HF/6-31G* 1
1343 h1-c3-n2 49.260 109.610 SOURCE3 63 1.0452
1344 h1-c3-n3 49.390 109.920 SOURCE3 313 1.1810
1345 h1-c3-n 49.820 109.320 SOURCE3 91 1.0325
1346 h1-c3-na 49.900 109.450 SOURCE3 53 0.9555
1347 h1-c3-nc 50.110 108.570 SOURCE3 6 0.0764
1348 h1-c3-nd 50.110 108.570 SOURCE3 6 same_as_h1-c3-nc
1349 h1-c3-nh 49.730 109.960 SOURCE3 70 0.7000
1350 h1-c3-no 48.660 105.150 SOURCE4 16 0.4950
1351 h1-c3-o 52.530 117.190 SOURCE3 6 0.0003
1352 h1-c3-oh 50.970 109.880 SOURCE3 63 1.3172
1353 h1-c3-os 50.840 108.820 SOURCE3 541 0.8042
1354 h1-c3-p5 42.870 107.990 SOURCE4 72 1.1862
1355 h1-c3-s4 54.280 108.660 SOURCE3 201 0.3834
1356 h1-c3-s 52.120 112.600 SOURCE3 6 0.0026
1357 h1-c3-s6 55.510 108.110 SOURCE3 160 0.5518
1358 h1-c3-sh 53.660 109.210 SOURCE3 22 1.2028
1359 h1-c3-ss 53.660 109.340 SOURCE3 356 0.6573
1360 h1-c3-sx 54.210 108.690 SOURCE3 90 0.2749
1361 h1-c3-sy 55.250 108.090 SOURCE3 93 0.2556
1362 h2-c3-h2 39.000 109.190 SOURCE3 29 3.1352
1363 h2-c3-i 38.690 104.990 SOURCE3 2 0.0000
1364 h2-c3-n2 49.080 110.220 SOURCE3 6 0.2133
1365 h2-c3-n3 49.370 109.800 SOURCE4 189 1.2893
1366 h2-c3-n 50.220 107.380 SOURCE4 258 1.3140
1367 h2-c3-na 50.270 107.660 SOURCE3 6 1.4096
1368 h2-c3-nc 49.850 109.470 SOURCE3 10 0.3133
1369 h2-c3-nd 49.850 109.470 SOURCE3 10 same_as_h2-c3-nc
1370 h2-c3-nh 49.600 110.330 SOURCE4 102 1.0596
1371 h2-c3-no 47.830 108.690 SOURCE3 4 0.0000
1372 h2-c3-o 54.380 108.970 SOURCE3 4 0.0000
1373 h2-c3-oh 51.290 108.300 SOURCE3 6 0.5715
1374 h2-c3-os 50.840 108.580 SOURCE3 44 1.2773
1375 h2-c3-s4 54.330 108.580 SOURCE3 8 0.2408
1376 h2-c3-s 53.560 106.750 SOURCE3 4 0.0000
1377 h2-c3-s6 55.940 106.540 SOURCE4 27 0.9934
1378 h2-c3-sh 54.020 107.870 SOURCE3 6 0.4376
1379 h2-c3-ss 53.590 109.750 SOURCE3 10 0.3442
1380 h3-c3-n3 49.730 108.390 SOURCE4 12 1.7932
1381 h3-c3-nc 49.910 109.370 SOURCE3 1 0.0000
1382 h3-c3-nd 49.910 109.370 SOURCE3 1 same_as_h3-c3-nc
1383 h3-c3-nh 49.530 110.780 SOURCE4 5 1.5993
1384 h3-c3-os 50.090 112.030 SOURCE4 17 1.0957
1385 h3-c3-ss 53.680 109.270 SOURCE4 8 0.8367
1386 hc-c3-hc 39.430 108.350 SOURCE3 2380 0.9006
1387 hc-c3-i 38.620 104.990 SOURCE3 1
1388 hc-c3-n2 49.290 109.500 SOURCE3 1
1389 hc-c3-n3 49.420 109.800 SOURCE2 5 2.0070
1390 hc-c3-n4 49.010 107.900 SOURCE3 1
1391 hc-c3-n 49.780 109.500 SOURCE3 1
1392 hc-c3-na 49.900 109.500 SOURCE3 1
1393 hc-c3-nh 49.380 111.540 SOURCE3 1
1394 hc-c3-no 48.190 107.200 SOURCE2 1 0.0000
1395 hc-c3-oh 51.070 109.500 SOURCE3 1
1396 hc-c3-os 50.870 108.700 SOURCE2 13 2.3739
1397 hc-c3-p2 41.380 110.180 SOURCE3 25 0.4057
1398 hc-c3-p3 41.660 110.140 SOURCE3 325 0.5126
1399 hc-c3-p4 42.040 109.590 SOURCE3 87 0.3196
1400 hc-c3-p5 42.540 109.640 SOURCE3 69 0.8112
1401 hc-c3-px 42.240 109.740 SOURCE3 84 0.3474
1402 hc-c3-py 42.560 109.540 SOURCE3 39 0.1999
1403 hc-c3-s4 54.570 107.500 SOURCE2 1 0.0000
1404 hc-c3-s6 55.480 108.200 SOURCE3 1
1405 hc-c3-sh 53.990 107.870 SOURCE2 3 2.0981
1406 hc-c3-ss 53.800 108.760 SOURCE2 3 1.6891
1407 hx-c3-hx 39.040 110.740 SOURCE3 137 0.5531
1408 hx-c3-n4 49.020 107.910 SOURCE3 148 0.5899
1409 i -c3-i 61.980 113.120 SOURCE3 1 0.0000
1410 n1-c3-n1 71.090 105.070 HF/6-31G* 1
1411 n2-c3-n2 69.890 107.700 SOURCE3 1 0.0000
1412 n2-c3-nh 69.260 111.060 SOURCE4 5 0.7868
1413 n2-c3-oh 70.150 111.820 SOURCE4 10 0.3451
1414 n2-c3-os 70.040 111.230 SOURCE4 6 1.0463
1415 n3-c3-n3 69.610 109.590 SOURCE4 27 1.8125
1416 n3-c3-nc 68.790 113.290 SOURCE3 1 0.0000
1417 n3-c3-nd 68.790 113.290 SOURCE3 1 same_as_n3-c3-nc
1418 n3-c3-nh 69.740 110.080 SOURCE4 21 1.0686
1419 n3-c3-oh 70.710 110.630 SOURCE4 20 1.0177
1420 n3-c3-os 71.150 108.330 SOURCE4 17 1.9545
1421 n3-c3-p5 64.440 109.510 SOURCE4 10 1.5002
1422 n3-c3-ss 81.950 107.730 SOURCE4 18 1.7621
1423 n4-c3-n4 67.130 113.320 SOURCE3 1 0.0000
1424 na-c3-na 69.060 113.490 SOURCE3 1 0.0000
1425 na-c3-os 71.270 109.060 SOURCE4 170 0.5450
1426 nc-c3-nc 69.960 110.610 SOURCE3 1 0.0000
1427 nc-c3-nh 69.340 112.430 SOURCE3 1 0.0000
1428 nc-c3-os 69.280 115.410 SOURCE3 3 1.0288
1429 nd-c3-nd 69.960 110.610 SOURCE3 1 same_as_nc-c3-nc
1430 nd-c3-nh 69.340 112.430 SOURCE3 1 same_as_nc-c3-nh
1431 nd-c3-os 69.280 115.410 SOURCE3 3 same_as_nc-c3-os
1432 nh-c3-nh 71.410 105.870 SOURCE3 1 0.0000
1433 nh-c3-oh 70.470 112.360 SOURCE4 12 0.7775
1434 nh-c3-os 71.260 108.930 SOURCE4 17 1.3775
1435 nh-c3-p5 63.700 112.500 SOURCE4 5 1.7371
1436 nh-c3-ss 81.670 108.880 SOURCE4 8 2.1521
1437 n -c3-n2 68.820 112.340 SOURCE4 5 1.1443
1438 n -c3-n3 69.390 111.030 SOURCE4 15 1.8216
1439 n -c3-n 68.780 113.810 SOURCE3 1 0.0000
1440 n -c3-nh 70.540 108.340 SOURCE4 11 2.1727
1441 n -c3-oh 70.360 112.540 SOURCE4 31 1.1295
1442 no-c3-no 68.370 104.470 SOURCE4 5 0.9726
1443 n -c3-os 71.140 109.160 SOURCE4 153 0.8778
1444 n -c3-p5 64.380 110.050 SOURCE4 5 1.2965
1445 oh-c3-oh 72.710 109.230 SOURCE4 8 1.4978
1446 oh-c3-os 72.380 109.210 SOURCE4 85 1.1964
1447 oh-c3-p5 65.440 108.860 SOURCE4 33 1.2025
1448 oh-c3-sh 80.110 115.460 SOURCE3 1 0.0000
1449 o -c3-o 74.430 122.300 SOURCE3 1 0.0000
1450 os-c3-os 71.720 110.240 SOURCE3 17 2.1340
1451 os-c3-p5 65.470 108.360 SOURCE4 22 2.1937
1452 os-c3-ss 82.720 107.980 SOURCE4 20 1.7464
1453 p2-c3-p2 61.280 110.480 SOURCE3 1 0.0000
1454 p3-c3-p3 61.730 110.160 SOURCE3 1 0.0000
1455 p5-c3-p5 62.800 110.130 SOURCE4 33 2.4116
1456 p5-c3-ss 78.880 111.300 SOURCE4 5 2.0560
1457 s4-c3-s4 99.950 112.290 SOURCE3 2 1.2724
1458 s4-c3-s6 100.300 113.520 SOURCE3 1
1459 s6-c3-s6 102.050 111.750 SOURCE3 1 0.0000
1460 sh-c3-sh 97.420 116.260 SOURCE3 1 0.0000
1461 sh-c3-ss 99.850 110.730 SOURCE3 1
1462 s -c3-s 93.400 123.350 SOURCE3 1 0.0000
1463 ss-c3-ss 99.950 110.570 SOURCE4 15 1.4311
1464 br-ca-br 67.310 117.600 SOURCE3 1
1465 br-ca-ca 63.480 118.130 SOURCE3 8 0.6041
1466 c1-ca-c1 64.700 120.000 SOURCE3 1
1467 c1-ca-ca 65.860 120.000 SOURCE3 1
1468 c2-ca-c2 62.950 120.000 SOURCE3 1
1469 c2-ca-ca 64.690 120.600 SOURCE3 1
1470 c3-ca-c2 62.240 120.000 SOURCE3 1
1471 c3-ca-c3 62.410 116.800 SOURCE3 1
1472 c3-ca-ca 63.840 120.630 SOURCE3 60 0.7175
1473 c3-ca-cp 63.700 120.630 SOURCE3 60 0.7175
1474 c3-ca-cq 63.590 120.630 SOURCE3 60 0.7175
1475 c3-ca-na 66.590 118.780 SOURCE4 59 1.1184
1476 c3-ca-nb 67.330 116.660 SOURCE4 408 0.9380
1477 ca-ca-ca 67.180 119.970 SOURCE3 1969 0.3480
1478 ca-ca-cc 65.990 120.100 SOURCE3 103 0.3451
1479 ca-ca-cd 65.990 120.100 SOURCE3 103 0.3451
1480 ca-ca-ce 64.880 120.660 SOURCE3 14 0.1564
1481 ca-ca-cf 64.880 120.660 SOURCE3 14 same_as_ca-ca-ce
1482 ca-ca-cg 65.900 120.050 SOURCE3 6 0.2397
1483 ca-ca-ch 65.900 120.050 SOURCE3 6 same_as_ca-ca-cg
1484 ca-ca-cl 62.920 119.400 SOURCE4 2459 0.5283
1485 ca-ca-cp 67.240 119.070 SOURCE3 14 2.3077
1486 ca-ca-cq 67.090 119.070 SOURCE3 14 2.3077
1487 ca-ca-cx 64.480 120.830 SOURCE4 71 1.3062
1488 ca-ca-cy 63.770 120.860 SOURCE4 17 2.0287
1489 ca-ca-f 67.510 118.950 SOURCE4 967 0.3369
1490 ca-ca-h4 48.240 121.090 SOURCE3 57 1.4696
1491 ca-ca-ha 48.460 120.010 SOURCE3 2980 0.2511
1492 ca-ca-i 58.590 118.470 SOURCE3 10 0.6181
1493 ca-ca-n1 68.920 118.500 HF/6-31G* 1
1494 ca-ca-n2 70.950 119.570 SOURCE3 1
1495 ca-ca-n4 67.280 118.410 SOURCE3 6 0.1691
1496 ca-ca-n 67.970 119.890 SOURCE3 18 0.2095
1497 ca-ca-na 70.210 118.340 SOURCE3 54 3.6168
1498 ca-ca-nb 69.160 122.630 SOURCE3 83 1.1249
1499 ca-ca-nc 70.140 119.720 SOURCE3 22 3.3994
1500 ca-ca-nd 70.140 119.720 SOURCE3 22 3.3994
1501 ca-ca-ne 67.740 119.880 SOURCE3 24 0.3637
1502 ca-ca-nf 67.740 119.880 SOURCE3 24 0.3637
1503 ca-ca-nh 69.340 120.130 SOURCE3 193 0.6341
1504 ca-ca-no 66.880 119.540 SOURCE3 10 1.3187
1505 ca-ca-o 71.850 123.290 SOURCE4 11 1.2526
1506 ca-ca-oh 69.850 119.940 SOURCE3 14 0.1627
1507 ca-ca-os 69.790 119.200 SOURCE3 52 0.5240
1508 ca-ca-p2 61.520 114.360 SOURCE3 1
1509 ca-ca-p3 60.320 120.730 SOURCE3 6 0.1273
1510 ca-ca-p4 60.930 120.300 SOURCE3 1
1511 ca-ca-p5 61.240 120.280 SOURCE4 5 0.0177
1512 ca-ca-pe 60.250 120.450 SOURCE3 20 0.2719
1513 ca-ca-pf 60.250 120.450 SOURCE3 20 0.2719
1514 ca-ca-px 60.340 120.530 SOURCE3 10 0.4509
1515 ca-ca-py 61.180 119.980 SOURCE3 6 0.0670
1516 ca-ca-s4 78.120 119.150 SOURCE3 1
1517 ca-ca-s6 78.690 120.540 SOURCE4 36 1.2154
1518 ca-ca-s 78.750 122.550 SOURCE3 4 0.0000
1519 ca-ca-sh 77.610 121.780 SOURCE4 17 1.2849
1520 ca-ca-ss 78.500 119.930 SOURCE3 16 0.3901
1521 ca-ca-sx 76.800 119.180 SOURCE3 6 0.0434
1522 ca-ca-sy 78.020 119.890 SOURCE3 24 1.8813
1523 c -ca-c3 62.610 118.060 SOURCE3 1
1524 c -ca-c 62.650 120.000 SOURCE3 1
1525 c -ca-ca 64.640 120.140 SOURCE3 40 0.4788
1526 cc-ca-cp 64.690 124.300 SOURCE4 10 0.6423
1527 cc-ca-nb 69.060 118.450 SOURCE4 35 1.6594
1528 cd-ca-nb 69.340 117.500 SOURCE4 29 1.8623
1529 ce-ca-na 67.440 119.850 SOURCE4 9 0.7001
1530 ce-ca-nb 68.300 117.380 SOURCE4 32 0.6890
1531 cf-ca-nb 68.080 118.140 SOURCE4 12 1.1775
1532 cg-ca-cp 65.330 121.530 SOURCE4 12 0.1831
1533 c -ca-ha 46.510 115.900 SOURCE3 1
1534 cl-ca-cl 62.630 118.720 SOURCE3 1
1535 cl-ca-cp 62.600 120.310 SOURCE4 18 0.5607
1536 cl-ca-nb 65.810 116.150 SOURCE4 50 0.6047
1537 c -ca-nb 67.710 117.940 SOURCE4 91 1.0536
1538 c -ca-nc 64.400 130.800 SOURCE3 1
1539 c -ca-nd 64.400 130.800 SOURCE3 1 same_as_c-ca-nc
1540 cp-ca-f 67.180 119.390 SOURCE4 16 0.1724
1541 cp-ca-h4 48.230 120.030 SOURCE4 27 0.4431
1542 cp-ca-ha 48.030 121.080 SOURCE3 12 1.7484
1543 cp-ca-na 73.000 108.790 SOURCE4 165 0.5166
1544 cp-ca-nb 68.640 123.720 SOURCE4 50 0.8176
1545 cp-ca-nh 68.740 121.520 SOURCE4 11 0.5438
1546 cp-ca-oh 69.340 120.960 SOURCE4 12 1.1400
1547 cp-ca-ss 80.870 112.750 SOURCE4 8 0.6216
1548 cp-ca-sy 80.930 111.180 SOURCE3 2 0.0000
1549 cq-ca-ha 47.860 121.080 SOURCE3 12 1.7484
1550 cq-ca-sy 80.860 111.180 SOURCE3 2 0.0000
1551 f -ca-f 68.050 117.500 SOURCE3 1
1552 f -ca-nb 71.690 114.580 SOURCE4 19 0.2987
1553 h4-ca-n 49.480 116.020 SOURCE3 1
1554 h4-ca-na 51.880 114.650 SOURCE3 5 1.5484
1555 h4-ca-nb 51.820 115.940 SOURCE3 52 0.7370
1556 h4-ca-nc 51.460 118.360 SOURCE3 1
1557 h4-ca-nd 51.460 118.360 SOURCE3 1 same_as_h4-ca-nc
1558 h4-ca-os 52.300 111.150 SOURCE3 1
1559 h4-ca-ss 53.660 116.190 SOURCE3 1
1560 h5-ca-nb 51.760 116.350 SOURCE3 30 0.5545
1561 h5-ca-nc 50.700 122.110 SOURCE3 1
1562 h5-ca-nd 50.700 122.110 SOURCE3 1 same_as_h5-ca-nc
1563 ha-ca-n2 52.970 116.000 SOURCE2 1 0.0000
1564 ha-ca-p2 39.570 122.560 SOURCE3 1
1565 i -ca-i 62.290 119.280 SOURCE3 1
1566 n1-ca-n1 70.730 117.030 HF/6-31G* 1
1567 n2-ca-n2 75.050 120.000 SOURCE3 1
1568 n2-ca-na 73.800 119.600 SOURCE3 1
1569 n4-ca-n4 67.650 116.820 SOURCE3 1
1570 na-ca-na 76.480 107.650 SOURCE4 5 0.8751
1571 na-ca-nb 70.600 127.070 SOURCE4 237 1.9392
1572 na-ca-nh 72.480 118.620 SOURCE4 29 0.9759
1573 nb-ca-nb 70.780 127.190 SOURCE4 585 1.1793
1574 nb-ca-nc 70.900 127.320 SOURCE4 8 0.8052
1575 nb-ca-nd 71.250 126.080 SOURCE4 14 0.9814
1576 nb-ca-nh 73.200 116.950 SOURCE4 765 0.8040
1577 nb-ca-oh 73.570 117.300 SOURCE4 64 0.9290
1578 nb-ca-os 72.540 119.660 SOURCE4 76 0.6493
1579 nb-ca-sh 81.390 117.590 SOURCE4 15 1.4616
1580 nb-ca-ss 81.120 119.300 SOURCE4 41 1.3420
1581 nc-ca-nc 70.670 128.740 SOURCE3 1
1582 nc-ca-nh 72.770 118.860 SOURCE3 1
1583 nd-ca-nd 70.670 128.740 SOURCE3 1 same_as_nc-ca-nc
1584 nd-ca-nh 72.770 118.860 SOURCE3 1 same_as_nc-ca-nh
1585 nh-ca-nh 71.400 120.980 SOURCE3 1
1586 n -ca-nc 69.660 123.860 SOURCE3 1
1587 n -ca-nd 69.660 123.860 SOURCE3 1 same_as_n-ca-nc
1588 n -ca-nh 71.290 116.160 SOURCE3 1
1589 no-ca-no 67.420 117.140 SOURCE3 1
1590 oh-ca-oh 72.630 120.000 SOURCE3 1
1591 o -ca-o 78.210 126.820 SOURCE3 1
1592 os-ca-os 74.010 113.730 SOURCE3 1
1593 p2-ca-p2 58.980 121.200 SOURCE3 1
1594 p3-ca-p3 59.440 121.460 SOURCE3 1
1595 p5-ca-p5 60.760 120.000 SOURCE3 1
1596 s4-ca-s4 104.060 105.810 SOURCE3 1
1597 s6-ca-s6 105.770 105.810 SOURCE3 1
1598 sh-ca-sh 98.150 120.240 SOURCE3 1
1599 s -ca-s 98.380 125.140 SOURCE3 1
1600 ss-ca-ss 100.760 115.150 SOURCE3 1
1601 br-c -br 66.910 113.100 SOURCE3 1
1602 br-c -c3 63.340 110.740 SOURCE3 1 0.0000
1603 br-c -o 63.190 121.460 SOURCE3 5 1.6264
1604 c1-c -c1 65.090 115.320 SOURCE3 1
1605 c1-c -o 69.920 122.340 SOURCE3 1
1606 c2-c -c2 67.170 116.780 SOURCE3 1
1607 c2-c -ha 48.650 115.950 SOURCE3 1
1608 c2-c -o 72.770 119.120 SOURCE3 2 0.0000
1609 c2-c -s 81.850 119.160 SOURCE3 2 0.0000
1610 c3-c -c3 62.820 116.050 SOURCE3 11 1.0986
1611 c3-c -ca 62.590 118.540 SOURCE4 240 1.3614
1612 c3-c -cc 63.240 118.000 SOURCE4 21 0.9834
1613 c3-c -cd 63.500 117.020 SOURCE4 25 1.4755
1614 c3-c -ce 63.470 116.250 SOURCE4 188 1.1613
1615 c3-c -cf 63.300 116.860 SOURCE4 45 1.5859
1616 c3-c -cg 64.260 115.000 SOURCE2 1 0.0000
1617 c3-c -ch 64.260 115.000 SOURCE2 1 same_as_c3-c-cg
1618 c3-c -cl 62.560 111.990 SOURCE3 2 0.0125
1619 c3-c -f 66.930 110.700 SOURCE2 1 0.0000
1620 c3-c -h4 46.110 114.400 SOURCE4 57 0.4032
1621 c3-c -ha 46.010 115.220 SOURCE3 15 0.3181
1622 c3-c -i 56.870 112.940 SOURCE3 1 0.0000
1623 c3-c -n2 66.620 114.530 SOURCE3 1
1624 c3-c -n4 64.610 112.260 SOURCE3 2 0.0000
1625 c3-c -n 67.860 115.150 SOURCE3 153 2.7443
1626 c3-c -ne 68.090 111.390 SOURCE4 11 2.1430
1627 c3-c -nf 67.430 113.380 SOURCE3 1 same_as_c3-c-ne
1628 c3-c -o 68.030 123.110 SOURCE3 267 3.0977
1629 c3-c -oh 69.840 112.200 SOURCE3 14 1.8324
1630 c3-c -os 69.260 111.960 SOURCE3 15 2.3072
1631 c3-c -p3 58.900 116.420 SOURCE3 3 0.1291
1632 c3-c -p5 58.320 118.900 SOURCE3 1
1633 c3-c -pe 58.620 114.850 SOURCE3 1 0.0000
1634 c3-c -pf 58.620 114.850 SOURCE3 1 same_as_c3-c-pe
1635 c3-c -px 58.600 115.600 SOURCE3 1 0.0000
1636 c3-c -py 58.850 118.160 SOURCE3 3 1.0735
1637 c3-c -s4 75.480 114.790 SOURCE3 1
1638 c3-c -s6 75.500 114.720 SOURCE3 1
1639 c3-c -s 78.510 123.730 SOURCE3 9 1.4528
1640 c3-c -sh 78.430 114.210 SOURCE3 3 2.3916
1641 c3-c -ss 78.990 114.320 SOURCE3 5 2.7478
1642 c3-c -sx 75.280 113.970 SOURCE3 3 0.0610
1643 c3-c -sy 75.800 114.280 SOURCE3 3 0.7341
1644 ca-c -ca 63.030 118.580 SOURCE4 144 2.1146
1645 ca-c -cc 64.370 115.570 SOURCE4 175 1.7981
1646 ca-c -cd 63.940 117.130 SOURCE4 82 1.7238
1647 ca-c -ce 63.290 118.610 SOURCE4 30 1.3375
1648 ca-c -cf 62.800 120.470 SOURCE4 6 1.3008
1649 ca-c -h4 46.520 115.140 SOURCE4 30 0.7320
1650 ca-c -ha 46.800 114.120 SOURCE3 1 0.0000
1651 ca-c -n 68.470 115.140 SOURCE4 571 1.4648
1652 ca-c -ne 67.750 114.390 SOURCE4 5 0.2958
1653 ca-c -o 68.670 123.440 SOURCE3 18 2.5574
1654 ca-c -oh 70.110 113.440 SOURCE4 222 0.8421
1655 ca-c -os 68.780 115.540 SOURCE3 5 2.6708
1656 ca-c -s 79.130 123.040 SOURCE4 12 0.7935
1657 ca-c -sh 77.270 118.630 SOURCE3 1 0.0000
1658 ca-c -ss 79.040 115.130 SOURCE4 12 1.0069
1659 br-cc-c 63.980 115.680 SOURCE4 8 0.4970
1660 br-cc-cc 61.820 124.890 SOURCE4 8 1.9479
1661 br-cc-cd 62.260 124.560 SOURCE4 32 2.4696
1662 br-cc-na 64.600 121.420 SOURCE4 6 0.5507
1663 c2-cc-c3 63.270 126.110 SOURCE3 2 0.0000
1664 c2-cc-ca 65.400 124.420 SOURCE4 15 1.7107
1665 c2-cc-cc 66.340 121.390 SOURCE4 29 2.2566
1666 c2-cc-cd 69.090 117.020 SOURCE3 2 0.0703
1667 c2-cc-ha 48.690 122.720 SOURCE3 2 0.0092
1668 c2-cc-n 67.740 126.900 SOURCE3 1 0.0000
1669 c2-cc-os 70.020 121.060 SOURCE4 11 0.8179
1670 c -c -c3 61.720 116.860 SOURCE3 5 0.1653
1671 c3-cc-ca 61.830 126.430 SOURCE4 119 1.7751
1672 c3-cc-cc 64.660 115.970 SOURCE3 4 3.0507
1673 c3-cc-cd 64.810 119.450 SOURCE3 35 8.2040
1674 c3-cc-cf 65.450 117.840 SOURCE3 1 0.0000
1675 c3-cc-ha 45.110 121.520 SOURCE3 32 3.2091
1676 c3-cc-n2 65.940 126.280 SOURCE4 8 2.1234
1677 c3-cc-n 66.540 118.360 SOURCE4 53 2.1705
1678 c3-cc-na 65.440 122.990 SOURCE4 477 1.5214
1679 c3-cc-nc 65.880 121.000 SOURCE4 66 0.8247
1680 c3-cc-nd 65.890 123.750 SOURCE4 275 1.8941
1681 c3-cc-os 67.480 117.090 SOURCE4 127 0.9464
1682 c3-cc-ss 77.460 121.680 SOURCE4 145 0.8647
1683 c -c -c 62.300 111.680 SOURCE3 2 6.1226
1684 c -c -ca 61.730 118.340 SOURCE4 26 1.0692
1685 ca-cc-cc 67.660 111.040 SOURCE3 9 7.9455
1686 ca-cc-cd 68.230 113.510 SOURCE3 26 7.4229
1687 ca-cc-ce 62.580 127.870 SOURCE4 11 1.7579
1688 ca-cc-h4 45.570 128.660 SOURCE3 10 3.1167
1689 ca-cc-ha 46.400 124.040 SOURCE3 34 3.6691
1690 ca-cc-n 68.240 118.420 SOURCE4 17 2.2100
1691 ca-cc-nc 67.790 120.310 SOURCE4 46 0.6711
1692 ca-cc-nd 67.840 123.280 SOURCE4 182 2.3863
1693 ca-cc-nh 67.460 122.450 SOURCE4 9 1.4092
1694 ca-cc-oh 70.020 116.510 SOURCE4 12 1.7855
1695 ca-cc-os 69.540 116.090 SOURCE4 58 2.0472
1696 ca-cc-ss 78.690 120.980 SOURCE4 28 1.8865
1697 c -cc-c2 65.620 120.880 SOURCE4 21 1.5157
1698 c -cc-c3 64.900 112.750 SOURCE3 4 0.2063
1699 c -cc-c 63.420 121.160 SOURCE4 48 0.7193
1700 c -c -cc 64.020 111.670 SOURCE3 4 5.5146
1701 c -cc-ca 63.550 122.950 SOURCE3 1 0.0000
1702 c -cc-cc 63.720 122.690 SOURCE3 2 0.0000
1703 cc-c -cc 64.820 115.970 SOURCE4 37 1.4486
1704 cc-cc-cc 67.880 110.700 SOURCE3 54 3.4091
1705 cc-cc-cd 68.160 114.190 SOURCE3 517 6.5960
1706 cc-cc-ce 63.140 126.050 SOURCE4 10 2.3332
1707 cc-cc-cf 65.650 123.920 SOURCE3 1 0.0000
1708 cc-cc-cg 64.740 121.850 SOURCE4 6 0.8146
1709 c -cc-cd 65.230 121.510 SOURCE4 919 2.2603
1710 cc-c -cd 65.730 112.790 SOURCE3 1 0.0000
1711 c -cc-ce 63.360 122.370 SOURCE4 5 0.0254
1712 cc-c -ce 64.640 115.680 SOURCE4 6 1.2033
1713 cc-cc-f 66.350 119.410 SOURCE4 7 0.4917
1714 c -cc-cg 64.980 118.140 SOURCE4 7 0.7745
1715 cc-cc-h4 45.560 129.470 SOURCE3 171 2.2734
1716 cc-cc-ha 47.460 119.260 SOURCE4 506 1.6808
1717 c -cc-cl 62.790 116.010 SOURCE4 19 0.9295
1718 cc-cc-n2 69.460 121.150 SOURCE3 6 0.4642
1719 cc-cc-n 67.950 119.890 SOURCE3 36 0.2095
1720 cc-cc-na 72.210 106.800 SOURCE3 33 0.6297
1721 cc-cc-nc 69.950 113.420 SOURCE3 4 1.3957
1722 cc-cc-nd 71.150 112.560 SOURCE3 141 4.2871
1723 cc-cc-nh 68.510 119.190 SOURCE4 142 2.2114
1724 cc-cc-oh 69.230 119.670 SOURCE4 10 2.3619
1725 cc-cc-os 69.380 117.090 SOURCE4 99 2.4776
1726 cc-cc-pd 63.840 115.360 SOURCE3 84 same_as_cd-cd-pc
1727 cc-cc-ss 80.780 115.020 SOURCE3 2 0.0000
1728 cc-cc-sy 74.830 128.360 SOURCE4 8 0.9813
1729 c -c -cd 64.020 111.670 SOURCE3 4 5.5146
1730 cd-cc-cd 67.630 121.160 SOURCE4 42 2.0764
1731 cd-cc-ce 63.480 129.500 SOURCE4 139 2.1675
1732 cd-cc-cl 61.780 123.720 SOURCE4 48 1.9010
1733 cd-cc-f 67.420 121.080 SOURCE4 28 0.8788
1734 cd-cc-h4 47.190 129.110 SOURCE3 418 3.1355
1735 cd-cc-ha 48.350 122.890 SOURCE3 584 2.9334
1736 cd-cc-n 70.720 115.520 SOURCE3 52 1.3322
1737 cd-cc-na 72.910 109.420 SOURCE3 265 2.6051
1738 cd-cc-nc 70.990 114.980 SOURCE3 23 5.3935
1739 cd-cc-nh 68.380 125.040 SOURCE3 1 0.0000
1740 cd-cc-no 65.780 128.950 SOURCE4 117 1.4740
1741 cd-cc-oh 69.580 124.030 SOURCE4 59 1.2544
1742 cd-cc-os 69.960 120.300 SOURCE3 64 5.4354
1743 cd-cc-ss 82.940 111.220 SOURCE4 692 1.2683
1744 cd-cc-sy 76.410 125.160 SOURCE4 19 1.1014
1745 ce-cc-na 66.420 124.140 SOURCE4 40 1.5665
1746 ce-cc-nc 66.980 121.700 SOURCE4 8 1.6500
1747 ce-cc-nd 67.220 123.910 SOURCE4 11 1.1451
1748 ce-cc-os 68.210 119.170 SOURCE4 59 0.7385
1749 ce-cc-ss 78.460 120.940 SOURCE4 31 1.2422
1750 c -cc-f 66.160 116.870 SOURCE4 16 0.5322
1751 cg-cc-na 67.510 122.350 SOURCE4 5 0.8112
1752 cg-cc-ss 78.880 120.700 SOURCE4 12 0.9090
1753 cc-c -h4 47.130 115.450 SOURCE4 5 0.8021
1754 c -cc-ha 46.990 117.020 SOURCE3 56 1.9713
1755 cl-cc-na 63.840 121.610 SOURCE4 12 0.3436
1756 cl-cc-nd 63.930 122.510 SOURCE4 5 1.6568
1757 cl-cc-ss 79.050 119.850 SOURCE4 11 1.0626
1758 c -cc-n2 68.530 120.890 SOURCE3 1 0.0000
1759 c -cc-n 68.110 116.330 SOURCE4 20 1.9278
1760 cc-c -n 70.190 111.860 SOURCE3 36 2.3407
1761 c -cc-nc 66.280 123.150 SOURCE4 23 2.1612
1762 cc-c -nd 67.520 116.400 SOURCE4 23 1.1407
1763 c -cc-nd 70.070 112.910 SOURCE3 1 0.0000
1764 c -cc-ne 67.110 119.880 SOURCE4 6 0.3139
1765 cc-c -o 68.910 125.710 SOURCE3 66 2.4784
1766 c -cc-oh 70.150 113.450 SOURCE4 35 1.3440
1767 cc-c -oh 71.160 112.580 SOURCE4 50 0.7342
1768 c -cc-os 67.710 119.810 SOURCE4 52 1.7157
1769 cc-c -os 70.500 112.300 SOURCE3 6 2.7842
1770 cc-c -s 78.050 127.940 SOURCE4 12 0.9342
1771 cc-c -ss 80.330 112.520 SOURCE4 10 0.6933
1772 cx-cc-nd 65.680 127.750 SOURCE4 12 1.7156
1773 cx-cc-os 68.010 118.080 SOURCE4 10 0.0955
1774 cd-c -cd 64.770 116.170 SOURCE4 19 1.1663
1775 cd-c -cx 63.880 117.460 SOURCE4 13 0.1625
1776 cd-c -n 70.190 111.860 SOURCE3 36 2.3407
1777 cd-c -nc 68.310 115.760 SOURCE4 10 0.7131
1778 cd-c -nd 68.300 113.750 SOURCE4 14 0.0860
1779 cd-c -o 68.910 125.710 SOURCE3 66 2.4784
1780 cd-c -oh 70.770 113.840 SOURCE4 35 1.1033
1781 cd-c -os 70.500 112.300 SOURCE3 6 2.7842
1782 ce-c -ce 64.340 115.790 SOURCE4 73 0.4467
1783 ce-c -cf 64.040 116.890 SOURCE4 11 1.6021
1784 ce-c -cx 63.950 116.250 SOURCE4 6 0.6351
1785 ce-c -h4 46.930 114.880 SOURCE4 19 0.3355
1786 ce-c -ha 46.930 115.220 SOURCE3 7 2.4188
1787 ce-c -n 68.880 115.010 SOURCE3 2 0.5478
1788 ce-c -o 69.270 122.920 SOURCE3 17 3.5085
1789 ce-c -oh 70.250 114.300 SOURCE4 94 1.5074
1790 ce-c -os 70.050 112.620 SOURCE4 125 2.0061
1791 ce-c -s 81.120 117.800 SOURCE3 1 0.0000
1792 ce-c -ss 80.920 110.390 SOURCE4 5 0.6050
1793 cf-c -cf 64.070 116.780 SOURCE3 1 same_as_ce-c-ce
1794 cf-c -ha 46.930 115.220 SOURCE3 7 same_as_ce-c-ha
1795 cf-c -n 68.800 115.290 SOURCE4 30 1.1758
1796 cf-c -o 69.270 122.920 SOURCE3 17 3.5085
1797 cf-c -oh 70.490 113.530 SOURCE4 34 2.1382
1798 cf-c -os 70.720 110.510 SOURCE4 24 0.9128
1799 cf-c -s 81.120 117.800 SOURCE3 1 same_as_ce-c-s
1800 cg-c -cg 65.440 115.380 SOURCE3 1 0.0000
1801 cg-c -ha 47.800 113.900 SOURCE2 1 0.0000
1802 cg-c -o 70.210 122.310 SOURCE3 2 0.0000
1803 c -c -h4 44.620 116.360 SOURCE4 5 0.5586
1804 h4-cc-n 50.390 117.620 SOURCE3 53 0.9721
1805 h4-cc-na 50.220 119.660 SOURCE3 294 2.4702
1806 h4-cc-nc 50.000 120.030 SOURCE3 16 2.3863
1807 h4-cc-nd 51.390 119.110 SOURCE3 135 1.6946
1808 h4-cc-os 52.270 111.890 SOURCE3 61 2.3500
1809 h4-cc-ss 54.360 117.750 SOURCE3 40 3.1156
1810 h5-cc-n 50.870 115.610 SOURCE4 10 0.8505
1811 h5-cc-na 49.760 122.100 SOURCE3 16 1.4626
1812 h5-cc-nc 49.290 123.700 SOURCE3 6 0.3547
1813 h5-cc-nd 50.130 125.380 SOURCE3 40 2.2157
1814 h5-cc-os 51.300 116.330 SOURCE3 12 3.2919
1815 h5-cc-ss 53.390 122.000 SOURCE3 6 0.7237
1816 c -c -ha 44.850 115.430 SOURCE2 3 0.6549
1817 ha-cc-na 49.820 121.500 SOURCE2 1 0.0000
1818 ha-cc-nc 50.730 116.540 SOURCE3 5 1.4482
1819 ha-cc-nd 51.410 118.880 SOURCE3 20 2.8923
1820 ha-cc-os 52.490 110.860 SOURCE3 7 1.3846
1821 ha-cc-pd 42.350 121.760 SOURCE3 84 same_as_ha-cd-pc
1822 ha-cc-ss 53.490 121.640 SOURCE2 5 1.3276
1823 ch-c -ch 65.440 115.380 SOURCE3 1 same_as_cg-c-cg
1824 ch-c -ha 47.800 113.900 SOURCE2 1 same_as_cg-c-ha
1825 ch-c -o 70.210 122.310 SOURCE3 2 same_as_cg-c-o
1826 cl-c -cl 63.330 111.300 SOURCE2 1 0.0000
1827 cl-c -f 63.490 112.000 SOURCE2 1 0.0000
1828 cl-c -ha 43.460 109.900 SOURCE2 1 0.0000
1829 cl-c -o 64.280 121.510 SOURCE3 6 1.6987
1830 cl-c -s 77.210 127.600 SOURCE2 1 0.0000
1831 c -c -n 67.530 112.140 SOURCE4 53 2.1247
1832 na-cc-nc 70.660 121.830 SOURCE4 169 1.0340
1833 na-cc-nd 74.780 112.020 SOURCE3 17 2.2434
1834 na-cc-no 68.480 124.900 SOURCE4 48 0.7933
1835 na-cc-oh 73.310 117.260 SOURCE4 16 0.9090
1836 na-cc-sx 80.050 117.040 SOURCE4 13 0.4187
1837 na-cc-sy 79.760 120.550 SOURCE4 7 1.7547
1838 n -cc-c 68.190 116.060 SOURCE3 1 0.0000
1839 nc-cc-nd 72.510 118.690 SOURCE3 9 6.6642
1840 nc-cc-nh 72.700 115.660 SOURCE4 12 1.0083
1841 nc-cc-no 69.310 121.540 SOURCE4 7 0.9221
1842 nc-cc-ss 81.790 119.860 SOURCE3 2 0.0000
1843 nd-cc-nd 70.880 128.170 SOURCE4 7 0.0269
1844 nd-cc-ne 69.290 129.660 SOURCE4 7 0.4306
1845 nd-cc-nh 72.410 120.110 SOURCE3 5 0.9313
1846 nd-cc-no 69.900 122.680 SOURCE4 16 0.3393
1847 nd-cc-oh 72.800 122.190 SOURCE4 11 0.7091
1848 nd-cc-os 74.240 115.060 SOURCE4 109 2.3512
1849 nd-cc-sh 79.410 124.920 SOURCE4 5 0.9563
1850 nd-cc-ss 84.180 114.510 SOURCE3 8 0.3449
1851 nd-cc-sx 76.960 127.600 SOURCE4 14 1.1650
1852 nd-cc-sy 79.280 123.080 SOURCE4 13 1.0531
1853 ne-cc-ss 82.750 116.990 SOURCE4 7 0.1657
1854 nh-cc-nh 72.930 115.960 SOURCE3 1 0.0000
1855 nh-cc-os 72.780 117.270 SOURCE4 13 0.7995
1856 nh-cc-ss 81.210 122.040 SOURCE4 80 1.2781
1857 n -cc-n2 74.770 114.480 SOURCE4 15 2.3208
1858 n -cc-na 70.450 122.180 SOURCE4 46 2.2856
1859 n -cc-nc 70.960 120.010 SOURCE4 10 1.5583
1860 n -cc-nd 71.200 122.710 SOURCE4 141 1.6659
1861 n -cc-nh 72.220 116.850 SOURCE4 32 0.7619
1862 no-cc-os 71.010 117.590 SOURCE4 62 0.2199
1863 no-cc-ss 80.690 121.100 SOURCE4 10 0.0957
1864 n -cc-ss 80.680 123.050 SOURCE4 38 1.0101
1865 c -c -o 67.160 120.990 SOURCE4 233 2.0333
1866 c -c -oh 68.200 113.230 SOURCE3 5 0.5615
1867 c -c -os 68.180 111.390 SOURCE4 14 0.4038
1868 os-cc-ss 78.460 132.010 SOURCE3 1 0.0000
1869 ss-cc-ss 100.050 121.280 SOURCE4 20 2.4461
1870 ss-cc-sy 98.380 121.770 SOURCE4 20 0.4970
1871 cx-c -cx 85.450 64.600 SOURCE2 1 0.0000
1872 cx-c -n 68.690 114.490 SOURCE4 23 1.4914
1873 cx-c -o 68.880 122.820 SOURCE4 97 2.2075
1874 cx-c -oh 70.490 112.320 SOURCE4 10 0.6413
1875 cx-c -os 70.060 111.480 SOURCE4 16 1.3998
1876 cy-c -cy 70.140 90.550 SOURCE2 2 2.4500
1877 cy-c -n 75.430 91.540 SOURCE4 249 0.5104
1878 cy-c -o 64.270 135.040 SOURCE4 253 1.3450
1879 cy-c -oh 69.090 112.480 SOURCE4 5 1.0793
1880 cy-c -os 74.550 94.890 SOURCE4 8 0.6016
1881 c2-cd-c3 63.270 126.110 SOURCE3 2 0.0000
1882 c2-cd-ca 64.430 128.220 SOURCE3 1 same_as_c2-cc-ca
1883 c2-cd-cc 69.090 117.020 SOURCE3 2 same_as_c2-cc-cd
1884 c2-cd-cd 65.270 125.410 SOURCE3 3 2.0867
1885 c2-cd-ha 48.690 122.720 SOURCE3 2 same_as_c2-cc-ha
1886 c2-cd-n 67.740 126.900 SOURCE3 1 same_as_c2-cc-n
1887 c2-cd-os 70.530 119.310 SOURCE3 2 same_as_c2-cc-os
1888 c3-cd-ca 64.050 117.810 SOURCE3 8 same_as_c3-cc-ca
1889 c3-cd-cc 64.810 119.450 SOURCE3 35 8.2040
1890 c3-cd-cd 64.660 115.970 SOURCE3 4 3.0507
1891 c3-cd-ce 65.260 117.840 SOURCE3 1 same_as_c3-cc-cf
1892 c3-cd-ha 45.110 121.520 SOURCE3 32 3.2091
1893 c3-cd-n2 64.650 131.550 SOURCE3 1 same_as_c3-cc-n2
1894 c3-cd-n 65.600 121.760 SOURCE4 15 1.7884
1895 c3-cd-na 65.670 122.140 SOURCE4 155 1.5600
1896 c3-cd-nc 66.940 119.910 SOURCE4 200 1.6430
1897 c3-cd-nd 65.900 120.920 SOURCE4 243 0.8832
1898 c3-cd-os 67.630 116.540 SOURCE4 76 0.6353
1899 c3-cd-ss 77.510 121.530 SOURCE4 26 1.4478
1900 ca-cd-cc 68.230 113.510 SOURCE3 26 7.4229
1901 ca-cd-cd 67.660 111.040 SOURCE3 9 7.9455
1902 ca-cd-ce 65.000 125.100 SOURCE4 9 1.9265
1903 ca-cd-h4 45.570 128.660 SOURCE3 10 3.1167
1904 ca-cd-ha 46.400 124.040 SOURCE3 34 3.6691
1905 ca-cd-n 72.510 104.870 SOURCE3 1 same_as_ca-cc-n
1906 ca-cd-na 67.030 123.450 SOURCE4 39 1.9138
1907 ca-cd-nc 70.230 115.050 SOURCE3 6 4.3938
1908 ca-cd-nd 67.650 120.810 SOURCE4 116 1.2165
1909 ca-cd-oh 69.080 119.320 SOURCE4 9 1.2731
1910 ca-cd-os 70.040 114.450 SOURCE4 76 2.2248
1911 ca-cd-ss 79.130 119.640 SOURCE4 15 1.8842
1912 c -cd-c2 65.380 121.760 SOURCE3 1 same_as_c-cc-c2
1913 c -cd-c3 63.560 117.570 SOURCE4 122 1.4868
1914 c -cd-c 63.410 121.180 SOURCE4 16 1.9017
1915 c -cd-ca 63.550 122.950 SOURCE3 1 same_as_c-cc-ca
1916 c -cd-cc 65.280 121.320 SOURCE4 789 2.4126
1917 cc-cd-cc 68.010 119.800 SOURCE4 91 1.1370
1918 cc-cd-cd 68.160 114.190 SOURCE3 517 6.5960
1919 cc-cd-cf 64.080 126.280 SOURCE4 71 2.2936
1920 cc-cd-ch 64.920 126.050 SOURCE4 30 1.4695
1921 cc-cd-cl 61.810 123.620 SOURCE4 14 1.9282
1922 cc-cd-cy 63.930 122.130 SOURCE4 10 0.8509
1923 c -cd-cd 63.720 122.690 SOURCE3 2 0.0000
1924 c -cd-cf 63.000 123.100 SOURCE4 5 2.3108
1925 cc-cd-h4 47.190 129.110 SOURCE3 418 3.1355
1926 cc-cd-ha 48.350 122.890 SOURCE3 584 2.9334
1927 c -cd-cl 62.750 116.190 SOURCE4 5 1.0839
1928 cc-cd-n 70.720 115.520 SOURCE3 52 1.3322
1929 cc-cd-na 72.910 109.420 SOURCE3 265 2.6051
1930 cc-cd-nc 69.420 123.820 SOURCE4 14 0.3678
1931 cc-cd-nd 72.030 111.680 SOURCE4 1078 1.9168
1932 cc-cd-nh 68.700 123.880 SOURCE4 105 2.2114
1933 cc-cd-oh 69.540 123.710 SOURCE4 47 1.3029
1934 cc-cd-os 69.960 120.300 SOURCE3 64 5.4354
1935 cc-cd-ss 82.380 112.740 SOURCE4 192 2.2341
1936 cc-cd-sy 76.890 124.690 SOURCE4 22 0.6891
1937 cd-cd-cd 67.880 110.700 SOURCE3 54 3.4091
1938 cd-cd-ce 65.800 122.560 SOURCE4 38 1.7758
1939 cd-cd-cf 62.580 127.560 SOURCE4 32 2.4879
1940 cd-cd-ch 63.320 127.380 SOURCE4 21 0.9462
1941 cd-cd-cy 63.170 120.930 SOURCE4 6 1.2205
1942 cd-cd-h4 45.560 129.470 SOURCE3 171 2.2734
1943 cd-cd-ha 47.020 121.510 SOURCE4 1245 2.1421
1944 cd-cd-n2 69.520 121.150 SOURCE3 6 0.4642
1945 cd-cd-n 67.950 119.890 SOURCE3 36 0.2095
1946 cd-cd-na 72.210 106.800 SOURCE3 33 same_as_cc-cc-na
1947 cd-cd-nc 71.150 112.560 SOURCE3 141 4.2871
1948 cd-cd-nd 67.440 122.020 SOURCE4 101 2.1232
1949 cd-cd-nh 68.260 120.050 SOURCE4 86 1.2878
1950 cd-cd-oh 68.090 123.300 SOURCE4 17 2.3237
1951 cd-cd-os 69.300 117.360 SOURCE4 112 1.9292
1952 cd-cd-pc 63.840 115.360 SOURCE3 84 3.2889
1953 cd-cd-ss 78.930 120.470 SOURCE4 29 1.6911
1954 ce-cd-nd 68.130 124.900 SOURCE4 5 2.3975
1955 cf-cd-na 66.090 124.600 SOURCE4 8 1.6033
1956 cf-cd-nc 67.940 120.490 SOURCE4 26 1.3524
1957 cf-cd-nd 66.910 121.180 SOURCE4 29 1.3143
1958 cf-cd-os 68.380 117.800 SOURCE4 7 1.1308
1959 cf-cd-ss 77.470 123.670 SOURCE4 7 1.5823
1960 c -cd-h4 46.770 118.190 SOURCE4 8 0.2226
1961 c -cd-ha 46.990 117.020 SOURCE3 56 1.9713
1962 cl-cd-nc 63.230 125.300 SOURCE3 1 same_as_cl-cc-nd
1963 c -cd-n2 68.580 120.890 SOURCE3 1 same_as_c-cc-n2
1964 c -cd-n 68.190 116.060 SOURCE3 1 same_as_n-cc-c
1965 c -cd-nc 67.450 121.860 SOURCE4 46 2.4699
1966 c -cd-nd 64.310 130.800 SOURCE3 1 0.0000
1967 c -cd-oh 69.870 114.020 SOURCE4 18 0.9546
1968 c -cd-os 68.070 118.550 SOURCE4 26 2.1350
1969 h4-cd-n 50.390 117.620 SOURCE3 53 0.9721
1970 h4-cd-na 50.220 119.660 SOURCE3 294 2.4702
1971 h4-cd-nc 51.390 119.110 SOURCE3 135 1.6946
1972 h4-cd-nd 50.000 120.030 SOURCE3 16 2.3863
1973 h4-cd-os 52.270 111.890 SOURCE3 61 2.3500
1974 h4-cd-ss 54.360 117.750 SOURCE3 40 3.1156
1975 h5-cd-n 50.820 115.830 SOURCE4 10 0.2888
1976 h5-cd-na 49.760 122.100 SOURCE3 16 1.4626
1977 h5-cd-nc 50.130 125.380 SOURCE3 40 2.2157
1978 h5-cd-nd 49.290 123.700 SOURCE3 6 0.3547
1979 h5-cd-os 51.300 116.330 SOURCE3 12 3.2919
1980 h5-cd-ss 53.390 122.000 SOURCE3 6 0.7237
1981 ha-cd-na 49.820 121.500 SOURCE2 1 same_as_ha-cc-na
1982 ha-cd-nc 51.410 118.880 SOURCE3 20 2.8923
1983 ha-cd-nd 50.730 116.540 SOURCE3 5 1.4482
1984 ha-cd-os 52.490 110.860 SOURCE3 7 1.3846
1985 ha-cd-pc 42.350 121.760 SOURCE3 84 2.2216
1986 ha-cd-ss 53.490 121.640 SOURCE2 5 same_as_ha-cc-ss
1987 na-cd-nc 74.780 112.020 SOURCE3 17 2.2434
1988 na-cd-nd 70.890 121.040 SOURCE4 62 1.4580
1989 na-cd-nh 72.430 116.980 SOURCE4 46 1.4937
1990 na-cd-ss 84.890 111.460 SOURCE4 20 0.8600
1991 nc-cd-nd 73.390 115.840 SOURCE4 213 1.4060
1992 nc-cd-nh 72.410 120.110 SOURCE3 5 0.9313
1993 nc-cd-oh 73.040 120.890 SOURCE4 11 1.5340
1994 nc-cd-os 73.420 117.640 SOURCE4 100 1.8409
1995 nc-cd-ss 84.180 114.510 SOURCE3 8 0.3449
1996 nd-cd-nd 69.470 125.580 SOURCE4 13 0.4672
1997 nd-cd-nh 72.140 117.470 SOURCE4 23 1.5450
1998 nd-cd-ss 81.790 119.860 SOURCE3 2 same_as_nc-cc-ss
1999 nh-cd-nh 72.930 115.960 SOURCE3 1 same_as_nh-cc-nh
2000 nh-cd-os 73.160 116.070 SOURCE4 12 0.5342
2001 nh-cd-ss 81.480 121.220 SOURCE4 11 1.1514
2002 n -cd-na 70.500 122.010 SOURCE4 13 1.2061
2003 n -cd-nc 70.990 123.410 SOURCE4 88 0.9565
2004 n -cd-nd 69.060 126.700 SOURCE4 54 0.3231
2005 n -cd-nh 72.210 116.880 SOURCE4 47 0.3458
2006 n -cd-ss 80.730 122.890 SOURCE4 7 1.1978
2007 oh-cd-os 75.470 111.610 SOURCE4 6 1.1909
2008 os-cd-ss 78.460 132.010 SOURCE3 1 same_as_os-cc-ss
2009 ss-cd-ss 99.630 122.300 SOURCE3 2 same_as_ss-cc-ss
2010 ss-cd-sy 98.720 121.620 SOURCE4 19 0.4931
2011 c2-ce-c3 64.300 122.890 SOURCE3 7 1.0449
2012 c2-ce-ca 65.160 123.080 SOURCE3 6 2.1589
2013 c2-ce-cc 65.550 123.840 SOURCE4 49 2.1264
2014 c2-ce-ce 65.730 123.080 SOURCE3 12 0.6518
2015 c2-ce-cg 66.680 121.580 SOURCE4 18 1.3663
2016 c2-ce-cl 62.220 119.510 SOURCE4 24 1.4963
2017 c2-ce-h4 48.640 125.580 SOURCE4 11 0.9381
2018 c2-ce-ha 49.560 121.100 SOURCE3 46 2.4054
2019 c2-ce-n1 72.730 117.850 SOURCE4 7 0.3180
2020 c2-ce-n2 70.340 128.700 SOURCE3 1 0.0000
2021 c2-ce-na 69.290 119.190 SOURCE4 5 0.8452
2022 c2-ce-ne 69.730 118.320 SOURCE3 7 1.0468
2023 c2-ce-oh 70.180 123.780 SOURCE4 10 1.8182
2024 c2-ce-p2 61.560 118.240 SOURCE3 1
2025 c2-ce-pe 61.300 118.760 SOURCE3 8 2.3984
2026 c2-ce-px 60.970 119.720 SOURCE3 6 0.5213
2027 c2-ce-py 61.150 122.130 SOURCE3 5 3.1367
2028 c2-ce-sx 78.010 119.870 SOURCE3 5 0.8557
2029 c2-ce-sy 78.410 120.350 SOURCE3 5 0.5401
2030 c3-ce-ca 62.810 119.110 SOURCE4 127 1.8824
2031 c3-ce-cc 63.490 118.180 SOURCE4 22 1.7743
2032 c3-ce-ce 63.910 116.590 SOURCE4 175 1.6539
2033 c3-ce-cf 64.510 122.180 SOURCE4 119 2.0632
2034 c3-ce-cg 63.790 118.480 SOURCE4 8 1.4756
2035 c3-ce-n2 66.940 122.640 SOURCE4 76 2.0781
2036 c3-ce-nf 67.240 120.750 SOURCE4 6 2.1938
2037 c3-ce-nh 65.740 119.900 SOURCE4 5 0.9634
2038 ca-ce-ca 63.870 117.820 SOURCE4 100 0.9790
2039 ca-ce-cc 64.120 118.640 SOURCE4 12 0.8455
2040 ca-ce-ce 63.840 119.620 SOURCE4 14 1.9171
2041 ca-ce-cf 64.090 127.310 SOURCE4 132 1.9691
2042 ca-ce-cl 62.350 114.220 SOURCE4 6 1.3164
2043 ca-ce-h4 46.710 116.860 SOURCE4 74 0.9179
2044 ca-ce-ha 47.080 115.120 SOURCE4 210 1.0763
2045 ca-ce-n2 68.510 120.720 SOURCE3 1 0.0000
2046 ca-ce-nf 67.770 122.500 SOURCE4 11 2.3863
2047 ca-ce-nh 67.850 115.510 SOURCE4 93 0.9284
2048 ca-ce-oh 68.500 117.180 SOURCE4 5 0.5951
2049 ca-ce-os 68.570 115.580 SOURCE4 8 1.0735
2050 ca-ce-ss 77.470 117.730 SOURCE4 5 1.1596
2051 c -ce-c2 65.820 120.420 SOURCE3 13 1.8877
2052 c -ce-c3 63.430 116.630 SOURCE4 169 2.4309
2053 c -ce-c 62.550 122.540 SOURCE4 22 1.3987
2054 c -ce-ca 63.790 117.980 SOURCE4 8 1.5129
2055 cc-ce-cd 63.280 130.360 SOURCE4 5 2.3402
2056 cc-ce-cf 65.060 125.790 SOURCE4 39 1.5227
2057 c -ce-cd 63.740 126.070 SOURCE3 1 same_as_c-cf-cc
2058 c -ce-ce 63.460 120.890 SOURCE4 16 1.8719
2059 c -ce-cf 64.260 126.410 SOURCE3 2 5.7847
2060 c -ce-cg 64.570 118.320 SOURCE4 15 1.0595
2061 cc-ce-h4 47.610 115.400 SOURCE4 29 0.8744
2062 cc-ce-ha 47.630 115.360 SOURCE4 66 0.9385
2063 c -ce-cl 62.010 115.400 SOURCE4 6 1.0958
2064 cc-ce-n2 68.910 121.690 SOURCE4 52 2.2459
2065 cc-ce-nh 67.360 119.170 SOURCE4 8 2.1378
2066 c -ce-cy 72.720 88.220 SOURCE4 19 0.3234
2067 cd-ce-ce 65.140 122.940 SOURCE4 6 0.3490
2068 cd-ce-ha 49.760 115.940 SOURCE4 23 1.6379
2069 ce-ce-ce 64.550 118.740 SOURCE3 1 0.0000
2070 ce-ce-cf 65.490 124.050 SOURCE4 166 1.7004
2071 ce-ce-cl 61.600 117.930 SOURCE4 12 0.2639
2072 ce-ce-h4 47.060 118.000 SOURCE4 10 0.8551
2073 ce-ce-ha 47.500 115.900 SOURCE3 12 0.4670
2074 ce-ce-n1 66.840 127.150 SOURCE3 2 same_as_cf-cf-n1
2075 ce-ce-n2 68.520 123.000 SOURCE3 2 0.0000
2076 ce-ce-oh 69.180 116.890 SOURCE4 11 2.0380
2077 cf-ce-cg 66.060 123.940 SOURCE4 21 1.4852
2078 cf-ce-cy 60.530 137.740 SOURCE4 13 0.3952
2079 cf-ce-h4 49.030 123.760 SOURCE4 5 1.0909
2080 cf-ce-ha 50.180 118.290 SOURCE4 299 1.3038
2081 cf-ce-n1 72.090 120.030 SOURCE4 6 1.9451
2082 cf-ce-n 72.630 108.180 SOURCE4 54 0.5772
2083 cf-ce-nh 69.450 121.520 SOURCE4 12 2.0106
2084 cf-ce-oh 70.830 121.620 SOURCE4 12 0.5995
2085 cg-ce-cg 65.510 118.510 SOURCE4 6 0.9614
2086 cg-ce-ha 47.910 116.610 SOURCE4 12 0.3943
2087 cg-ce-n1 69.540 119.500 SOURCE2 1 0.0000
2088 cg-ce-n2 69.590 121.430 SOURCE4 6 0.8382
2089 c -ce-ha 46.590 117.260 SOURCE3 11 2.7158
2090 c -ce-n 66.170 118.730 SOURCE4 129 1.5548
2091 c -ce-nh 67.880 115.220 SOURCE4 18 2.4886
2092 c -ce-oh 68.230 117.920 SOURCE4 5 1.4580
2093 c -ce-os 69.050 113.780 SOURCE4 21 1.8258
2094 h4-ce-n1 52.650 116.360 SOURCE4 7 0.2182
2095 h4-ce-n2 52.370 121.520 SOURCE4 105 1.2900
2096 h4-ce-ne 49.720 115.810 SOURCE4 7 1.9836
2097 ha-ce-n1 52.770 115.960 SOURCE3 2 same_as_ha-cf-n1
2098 ha-ce-n2 52.850 119.510 SOURCE3 2 0.4623
2099 ha-ce-ne 49.160 118.590 SOURCE3 5 1.1113
2100 ha-ce-nh 50.580 114.990 SOURCE3 1 0.0000
2101 ha-ce-p2 40.610 120.110 SOURCE3 1
2102 ha-ce-pe 40.640 119.330 SOURCE3 6 0.8966
2103 ha-ce-px 40.810 117.900 SOURCE3 6 0.1809
2104 ha-ce-py 41.340 118.720 SOURCE3 3 0.3064
2105 ha-ce-sx 52.960 115.450 SOURCE3 3 0.6640
2106 ha-ce-sy 53.580 114.860 SOURCE3 3 0.4717
2107 n2-ce-nh 71.550 124.860 SOURCE4 83 2.0415
2108 n2-ce-os 74.520 118.130 SOURCE4 6 0.1367
2109 n2-ce-ss 81.510 117.230 SOURCE4 6 2.0518
2110 ne-ce-ne 68.070 123.870 SOURCE3 1 0.0000
2111 ne-ce-nh 71.870 112.910 SOURCE4 12 1.1263
2112 nf-ce-nh 73.250 118.130 SOURCE4 6 0.5842
2113 pe-ce-pe 57.690 129.790 SOURCE3 1 0.0000
2114 py-ce-py 64.070 108.060 SOURCE3 1 0.0000
2115 sx-ce-sx 97.090 120.320 SOURCE3 1 0.0000
2116 sy-ce-sy 98.050 119.970 SOURCE3 1 0.0000
2117 c2-cf-c3 64.300 122.890 SOURCE3 7 same_as_c2-ce-c3
2118 c2-cf-ca 65.160 123.080 SOURCE3 6 same_as_c2-ce-ca
2119 c2-cf-cd 65.810 122.050 SOURCE4 23 1.7894
2120 c2-cf-cf 65.730 123.080 SOURCE3 12 same_as_c2-ce-ce
2121 c2-cf-ch 66.510 122.220 SOURCE3 3 same_as_c2-ce-cg
2122 c2-cf-ha 49.560 121.100 SOURCE3 46 same_as_c2-ce-ha
2123 c2-cf-n2 70.340 128.700 SOURCE3 1 same_as_c2-ce-n2
2124 c2-cf-nf 69.730 118.320 SOURCE3 7 same_as_c2-ce-ne
2125 c2-cf-p2 61.560 118.240 SOURCE3 1 same_as_c2-ce-p2
2126 c2-cf-pf 61.300 118.760 SOURCE3 8 same_as_c2-ce-pe
2127 c2-cf-px 60.970 119.720 SOURCE3 6 same_as_c2-ce-px
2128 c2-cf-py 61.150 122.130 SOURCE3 5 same_as_c2-ce-py
2129 c2-cf-sx 78.010 119.870 SOURCE3 5 same_as_c2-ce-sx
2130 c2-cf-sy 78.410 120.350 SOURCE3 5 same_as_c2-ce-sy
2131 c3-cf-ca 62.650 119.700 SOURCE4 51 1.2029
2132 c3-cf-cd 63.300 118.280 SOURCE4 17 0.8680
2133 c3-cf-ce 64.550 122.030 SOURCE4 102 1.9728
2134 c3-cf-cf 63.520 118.010 SOURCE4 69 0.9443
2135 c3-cf-n2 66.670 123.650 SOURCE4 5 1.9155
2136 ca-cf-ca 64.500 115.530 SOURCE4 12 0.5692
2137 ca-cf-cc 62.810 130.800 SOURCE4 12 1.2696
2138 ca-cf-cd 64.490 116.650 SOURCE4 5 0.8685
2139 ca-cf-ce 64.050 127.440 SOURCE4 186 1.8735
2140 ca-cf-ha 47.060 115.210 SOURCE4 135 0.9402
2141 ca-cf-n2 68.510 120.720 SOURCE3 1 same_as_ca-ce-n2
2142 ca-cf-ne 67.710 122.810 SOURCE4 11 2.3913
2143 ca-cf-oh 69.220 115.690 SOURCE4 6 0.8381
2144 c -cf-c2 65.820 120.420 SOURCE3 13 same_as_c-ce-c2
2145 c -cf-c3 62.670 119.470 SOURCE4 19 1.2665
2146 c -cf-c 63.510 118.850 SOURCE3 1 same_as_c-ce-c
2147 c -cf-cc 63.930 126.070 SOURCE3 1 0.0000
2148 cc-cf-cf 64.530 126.040 SOURCE4 6 1.0648
2149 c -cf-cd 64.140 117.760 SOURCE4 10 1.2451
2150 c -cf-ce 64.260 126.410 SOURCE3 2 same_as_c-ce-cf
2151 cc-cf-ha 50.290 114.810 SOURCE4 16 0.9788
2152 cd-cf-ce 64.650 126.530 SOURCE4 49 2.0998
2153 cd-cf-ha 47.360 115.570 SOURCE4 47 0.8973
2154 cd-cf-n2 69.140 120.020 SOURCE4 17 2.4566
2155 ce-cf-cf 65.420 124.330 SOURCE4 175 1.6942
2156 ce-cf-ch 66.150 123.630 SOURCE4 20 1.3910
2157 ce-cf-ha 50.240 117.980 SOURCE4 356 1.4772
2158 ce-cf-n 72.320 108.630 SOURCE4 10 1.2271
2159 ce-cf-oh 71.100 121.930 SOURCE4 12 1.6250
2160 cf-cf-cf 64.550 118.740 SOURCE3 1 same_as_ce-ce-ce
2161 cf-cf-h4 47.050 117.940 SOURCE4 9 0.8559
2162 cf-cf-ha 47.500 115.900 SOURCE3 12 0.4670
2163 cf-cf-n1 66.650 127.150 SOURCE3 2 2.1936
2164 cf-cf-n2 69.760 118.660 SOURCE4 11 1.2238
2165 c -cf-ha 46.590 117.260 SOURCE3 11 2.7158
2166 ch-cf-ch 66.000 116.750 SOURCE3 1 same_as_cg-ce-cg
2167 ch-cf-ha 47.950 116.400 SOURCE4 6 0.3381
2168 ch-cf-n1 69.330 119.500 SOURCE2 1 same_as_cg-ce-n1
2169 c -cf-n2 70.160 114.880 SOURCE4 5 1.3647
2170 c -cf-n 66.600 116.790 SOURCE4 8 0.8255
2171 c -cf-nh 65.940 122.760 SOURCE3 1 same_as_c-ce-nh
2172 f -c -f 72.220 107.350 SOURCE2 2 0.2500
2173 h4-cf-n2 52.210 122.140 SOURCE4 11 0.9297
2174 h4-cf-ne 52.280 120.210 SOURCE4 6 0.8104
2175 ha-cf-n1 52.480 115.960 SOURCE3 2 3.5425
2176 ha-cf-n2 52.850 119.510 SOURCE3 2 same_as_ha-ce-n2
2177 ha-cf-nf 49.160 118.590 SOURCE3 5 same_as_ha-ce-ne
2178 ha-cf-nh 50.850 114.990 SOURCE3 1 same_as_ha-ce-nh
2179 ha-cf-p2 40.610 120.110 SOURCE3 1 same_as_ha-ce-p2
2180 ha-cf-pf 40.640 119.330 SOURCE3 6 same_as_ha-ce-pe
2181 ha-cf-px 40.810 117.900 SOURCE3 6 same_as_ha-ce-px
2182 ha-cf-py 41.340 118.720 SOURCE3 3 same_as_ha-ce-py
2183 ha-cf-sx 52.960 115.450 SOURCE3 3 same_as_ha-ce-sx
2184 ha-cf-sy 53.580 114.860 SOURCE3 3 same_as_ha-ce-sy
2185 n2-cf-nh 71.540 125.890 SOURCE4 9 1.5587
2186 nf-cf-nf 68.070 123.870 SOURCE3 1 same_as_ne-ce-ne
2187 f -c -o 73.210 123.440 SOURCE3 1
2188 pf-cf-pf 57.690 129.790 SOURCE3 1 same_as_pe-ce-pe
2189 py-cf-py 64.070 108.060 SOURCE3 1 same_as_py-ce-py
2190 f -c -s 80.250 124.000 SOURCE2 1 0.0000
2191 sx-cf-sx 97.090 120.320 SOURCE3 1 same_as_sx-ce-sx
2192 sy-cf-sy 98.050 119.970 SOURCE3 1 same_as_sy-ce-sy
2193 c1-cg-ca 56.530 179.460 SOURCE4 17 0.3461
2194 c1-cg-cc 56.970 178.600 SOURCE4 6 0.3822
2195 c1-cg-ce 56.960 178.000 SOURCE4 6 0.4324
2196 c1-cg-cg 58.180 179.660 SOURCE4 16 0.1241
2197 c1-cg-ne 62.730 170.020 SOURCE3 4 1.1724
2198 c1-cg-pe 56.730 173.290 SOURCE3 11 4.9305
2199 ca-cg-ch 56.940 179.490 SOURCE4 5 0.3022
2200 ca-cg-n1 58.930 179.420 SOURCE4 102 0.6923
2201 c -cg-c1 56.190 179.140 SOURCE3 2 0.0000
2202 cc-cg-n1 59.440 178.460 SOURCE4 24 0.7137
2203 ce-cg-ch 57.380 177.980 SOURCE4 9 0.4223
2204 ce-cg-n1 59.410 177.890 SOURCE4 45 1.1337
2205 n1-cg-ne 65.040 174.070 SOURCE4 14 1.2208
2206 h4-c -o 54.280 120.930 SOURCE4 129 0.5769
2207 h5-c -n 52.390 112.190 SOURCE4 33 0.4220
2208 h5-c -o 53.890 123.260 SOURCE4 38 0.4806
2209 ha-c -ha 37.860 115.610 SOURCE3 4 0.0458
2210 ha-c -i 36.710 110.580 SOURCE3 1 0.0000
2211 ha-c -n 52.400 112.370 SOURCE3 4 0.6424
2212 ha-c -o 54.270 121.940 SOURCE3 51 2.3235
2213 ha-c -oh 53.970 111.820 SOURCE3 4 1.9375
2214 ha-c -os 53.240 110.340 SOURCE3 8 1.9344
2215 ha-c -s 56.030 119.560 SOURCE3 3 0.7586
2216 c1-ch-ca 56.450 180.000 SOURCE3 2 same_as_c1-cg-ca
2217 c1-ch-cf 56.900 178.320 SOURCE3 1 same_as_c1-cg-ce
2218 c1-ch-ch 58.120 180.000 SOURCE3 2 same_as_c1-cg-cg
2219 c1-ch-nf 62.730 170.020 SOURCE3 4 same_as_c1-cg-ne
2220 c1-ch-pf 56.730 173.290 SOURCE3 11 same_as_c1-cg-pe
2221 ca-ch-cg 56.900 179.740 SOURCE4 8 0.2890
2222 ca-ch-n1 58.830 180.000 SOURCE3 1 same_as_ca-cg-n1
2223 c -ch-c1 56.190 179.140 SOURCE3 2 same_as_c-cg-c1
2224 cd-ch-n1 59.410 178.620 SOURCE4 26 0.2919
2225 cf-ch-cg 57.400 177.900 SOURCE4 8 0.4883
2226 cf-ch-n1 59.370 178.120 SOURCE4 22 1.5200
2227 cg-ch-ch 58.680 179.670 SOURCE4 7 0.1439
2228 n1-ch-nf 64.660 176.170 SOURCE2 3 same_as_n1-cg-ne
2229 i -c -i 59.790 116.450 SOURCE3 1 0.0000
2230 i -c -o 55.510 122.020 SOURCE3 4 1.2961
2231 f -cl-f 50.000 87.500 SOURCE2 1 estimated_force_constant
2232 n2-c -n2 71.830 110.310 SOURCE3 1
2233 n2-c -o 73.020 122.500 SOURCE3 1
2234 n4-c -n4 64.710 114.640 SOURCE3 1 0.0000
2235 n4-c -o 69.580 118.830 SOURCE3 4 3.8516
2236 nc-c -o 74.050 123.980 SOURCE4 66 0.9502
2237 nd-c -o 73.720 121.760 SOURCE4 55 1.1138
2238 ne-c -ne 73.220 110.310 SOURCE3 1 0.0000
2239 ne-c -o 72.940 126.030 SOURCE4 39 0.9885
2240 nf-c -nf 73.070 110.310 SOURCE3 1 same_as_ne-c-ne
2241 nf-c -o 73.320 124.390 SOURCE3 3 same_as_ne-c-o
2242 n -c -n 74.800 113.380 SOURCE4 635 1.4358
2243 n -c -nc 72.690 117.050 SOURCE4 54 0.7020
2244 n -c -nd 71.900 117.060 SOURCE4 23 0.9856
2245 n -c -ne 74.440 110.370 SOURCE4 10 1.7492
2246 n -c -o 75.830 122.030 SOURCE3 221 2.3565
2247 n -c -oh 76.220 113.630 SOURCE4 5 1.1209
2248 no-c -no 66.540 109.280 SOURCE3 1
2249 no-c -o 67.950 125.360 SOURCE3 1
2250 n -c -os 76.680 109.280 SOURCE4 318 0.8749
2251 n -c -s 83.180 123.880 SOURCE3 5 1.2935
2252 n -c -sh 83.030 112.610 SOURCE4 8 1.2601
2253 n -c -ss 84.610 110.420 SOURCE4 59 1.5507
2254 oh-c -oh 78.910 110.560 SOURCE3 2 0.5498
2255 oh-c -s 84.340 123.440 SOURCE3 1 0.0000
2256 o -c -o 78.170 130.380 SOURCE4 429 1.0315
2257 o -c -oh 77.380 122.880 SOURCE3 33 2.1896
2258 o -c -os 75.930 123.330 SOURCE4 1708 1.0632
2259 o -c -p2 59.770 123.100 SOURCE3 1
2260 o -c -p3 60.900 120.790 SOURCE3 1
2261 o -c -p5 60.850 121.200 SOURCE4 8 1.2117
2262 o -c -pe 59.440 123.020 SOURCE3 3 0.1404
2263 o -c -pf 59.440 123.020 SOURCE3 3 same_as_o-c-pe
2264 o -c -px 60.640 119.100 SOURCE3 1 0.0000
2265 o -c -py 61.200 121.710 SOURCE4 5 0.3133
2266 o -c -s4 77.510 121.150 SOURCE3 1
2267 o -c -s6 78.060 119.450 SOURCE3 1
2268 o -c -s 86.330 120.440 SOURCE3 2 0.0000
2269 o -c -sh 81.240 121.410 SOURCE3 4 1.4052
2270 os-c -os 76.450 111.380 SOURCE4 12 0.8309
2271 o -c -ss 81.780 122.290 SOURCE3 7 1.9240
2272 os-c -s 83.310 125.030 SOURCE4 18 0.9978
2273 os-c -ss 83.910 113.630 SOURCE4 5 0.7367
2274 o -c -sx 76.880 121.150 SOURCE3 5 3.6452
2275 o -c -sy 78.310 119.320 SOURCE3 5 2.4495
2276 p2-c -p2 58.960 113.750 SOURCE3 1
2277 p3-c -p3 58.400 118.040 SOURCE3 1 0.0000
2278 p3-c -py 67.140 90.080 SOURCE3 1 0.0000
2279 p5-c -p5 57.080 123.760 SOURCE3 1
2280 ca-cp-ca 67.250 118.330 SOURCE4 521 0.6228
2281 ca-cp-cp 64.140 121.140 SOURCE4 979 1.4462
2282 ca-cp-na 68.850 119.430 SOURCE4 21 0.6591
2283 ca-cp-nb 69.270 121.650 SOURCE4 63 0.6564
2284 cp-cp-cp 72.200 90.000 SOURCE3 4 0.0000
2285 cp-cp-cq 62.640 124.480 SOURCE4 5 1.9038
2286 cp-cp-nb 68.050 116.600 SOURCE4 88 1.1887
2287 pe-c -pe 58.620 113.770 SOURCE3 1 0.0000
2288 pf-c -pf 58.620 113.770 SOURCE3 1 same_as_pe-c-pe
2289 nb-cp-nb 71.310 125.720 SOURCE4 5 0.6674
2290 py-c -py 57.520 123.800 SOURCE3 1 0.0000
2291 ca-cq-ca 67.000 118.240 SOURCE4 5 0.2181
2292 ca-cq-cq 64.220 120.410 SOURCE4 12 1.4029
2293 ca-cq-nb 69.270 121.650 SOURCE4 63 same as ca-cp-nb
2294 cp-cq-cq 62.640 124.470 SOURCE4 5 1.0864
2295 cq-cq-cq 72.200 90.000 SOURCE3 4 0.0000
2296 cq-cq-nb 68.050 116.600 SOURCE4 88 same as cp-cp-nb
2297 s4-c -s4 98.110 108.810 SOURCE3 1
2298 s6-c -s6 95.130 115.750 SOURCE3 1
2299 sh-c -sh 100.060 115.330 SOURCE3 1 0.0000
2300 s -c -s 104.130 120.400 SOURCE3 2 1.2766
2301 s -c -sh 99.770 122.760 SOURCE4 11 1.5734
2302 s -c -ss 99.130 125.900 SOURCE3 1 0.0000
2303 ss-c -ss 102.180 113.000 SOURCE3 1 0.0000
2304 sx-c -sx 97.340 108.800 SOURCE3 1 0.0000
2305 sy-c -sy 95.370 115.780 SOURCE3 1 0.0000
2306 c2-cu-cx 58.560 148.210 SOURCE4 6 1.8305
2307 c -cu-cu 94.970 62.600 SOURCE2 1 0.0000
2308 cu-cu-cx 100.970 50.800 SOURCE2 1 0.0000
2309 cu-cu-ha 46.110 147.730 SOURCE2 3 2.0950
2310 cv-cv-cy 73.280 94.170 SOURCE3 2 0.0000
2311 cv-cv-ha 47.300 133.700 SOURCE3 2 0.0000
2312 cx-cv-cx 84.660 63.900 SOURCE2 1 0.0000
2313 cy-cv-ha 42.890 132.140 SOURCE3 2 0.0000
2314 c1-cx-cx 63.100 120.660 SOURCE4 9 0.9067
2315 c2-cx-cx 62.330 120.540 SOURCE4 51 2.2377
2316 c2-cx-h1 46.630 115.780 SOURCE4 8 0.2332
2317 c2-cx-hc 46.770 115.100 SOURCE4 12 0.7463
2318 c2-cx-os 67.140 116.170 SOURCE4 14 1.2782
2319 c3-cx-c3 63.000 114.480 SOURCE4 46 1.9627
2320 c3-cx-cx 61.820 120.060 SOURCE4 448 2.1467
2321 c3-cx-h1 45.870 115.420 SOURCE4 89 1.1096
2322 c3-cx-hc 46.120 114.160 SOURCE4 85 1.1118
2323 c3-cx-n3 64.310 118.500 SOURCE4 17 2.4897
2324 c3-cx-os 66.570 115.500 SOURCE4 161 1.3016
2325 ca-cx-cx 61.860 122.180 SOURCE4 65 1.6898
2326 ca-cx-h1 46.810 114.570 SOURCE4 7 0.6498
2327 ca-cx-hc 47.050 113.410 SOURCE4 18 0.7843
2328 ca-cx-oh 69.250 112.930 SOURCE3 1 0.0000
2329 ca-cx-os 66.420 118.500 SOURCE4 6 0.7514
2330 c -cx-c3 62.910 116.930 SOURCE4 18 1.8253
2331 cc-cx-cx 63.040 118.970 SOURCE4 30 0.7725
2332 cc-cx-hc 47.440 113.840 SOURCE4 15 0.6682
2333 c -cx-cx 62.960 117.960 SOURCE4 147 1.8483
2334 cd-cx-cx 62.450 120.460 SOURCE4 9 0.8796
2335 c -cx-h1 46.270 117.250 SOURCE4 24 0.7935
2336 c -cx-hc 46.420 116.530 SOURCE4 36 1.2830
2337 cl-cx-cl 62.910 114.200 SOURCE2 1 0.0000
2338 cl-cx-cx 60.790 120.100 SOURCE4 15 0.5917
2339 cl-cx-h1 43.410 111.430 SOURCE3 1 0.0000
2340 cl-cx-hc 42.580 115.800 SOURCE2 1 0.0000
2341 c -cx-os 67.250 115.590 SOURCE4 36 0.8227
2342 cu-cx-cu 91.530 54.600 SOURCE2 1 0.0000
2343 cu-cx-cx 88.720 58.500 SOURCE4 7 0.1333
2344 cu-cx-hc 45.490 118.090 SOURCE4 7 1.0126
2345 cx-cx-cx 87.900 60.000 SOURCE4 681 0.6259
2346 cx-cx-cy 67.540 100.530 SOURCE3 4 0.0000
2347 cx-cx-f 64.530 117.930 SOURCE4 7 1.1613
2348 cx-cx-h1 45.450 119.660 SOURCE3 12 0.4529
2349 cx-cx-hc 45.790 117.920 SOURCE3 92 1.1927
2350 cx-cx-hx 45.470 119.620 SOURCE4 9 0.1118
2351 cx-cx-n3 91.170 59.590 SOURCE4 154 0.3104
2352 cx-cx-na 62.940 125.850 SOURCE4 16 2.0385
2353 cx-cx-nh 92.030 59.150 SOURCE4 116 0.6758
2354 cx-cx-os 93.610 59.070 SOURCE4 306 0.5253
2355 cy-cx-hc 43.980 125.430 SOURCE3 2 0.0000
2356 f -cx-f 70.610 106.900 SOURCE2 2 1.4000
2357 f -cx-h1 50.350 111.680 SOURCE3 1 0.0000
2358 f -cx-hc 50.220 112.300 SOURCE2 1 0.0000
2359 h1-cx-h1 38.380 115.450 SOURCE4 230 0.3302
2360 h1-cx-n3 47.970 116.430 SOURCE4 173 1.4531
2361 h1-cx-n 49.060 115.420 SOURCE4 12 1.0443
2362 h1-cx-na 49.960 108.670 SOURCE4 8 1.6134
2363 h1-cx-nh 48.500 116.320 SOURCE4 151 1.0310
2364 h1-cx-os 50.010 115.170 SOURCE3 8 0.0226
2365 h2-cx-h2 37.870 119.430 SOURCE3 1 0.0000
2366 h2-cx-n2 47.550 117.180 SOURCE3 4 0.0000
2367 hc-cx-hc 38.580 114.470 SOURCE3 19 0.3295
2368 hc-cx-os 50.250 114.100 SOURCE2 1 0.0000
2369 hx-cx-n4 47.620 114.470 SOURCE4 8 0.1059
2370 n2-cx-n2 102.060 50.160 SOURCE3 1 0.0000
2371 n -cx-oh 70.160 119.750 SOURCE3 2 0.0000
2372 n -cx-os 92.710 65.980 SOURCE3 1 0.0000
2373 oh-cx-oh 76.670 107.850 SOURCE3 1 0.0000
2374 oh-cx-os 71.640 118.120 SOURCE3 4 1.3581
2375 os-cx-os 70.900 115.840 SOURCE4 7 2.0760
2376 c2-cy-cy 66.570 100.400 SOURCE2 1 0.0000
2377 c3-cy-c3 63.190 111.580 SOURCE4 15 1.0060
2378 c3-cy-cy 60.760 118.700 SOURCE4 293 1.8510
2379 c3-cy-h1 46.160 111.770 SOURCE4 119 0.4412
2380 c3-cy-hc 46.210 111.550 SOURCE3 5 0.6276
2381 c3-cy-n3 65.280 112.920 SOURCE3 2 0.0000
2382 c3-cy-n 68.320 104.050 SOURCE4 122 0.5745
2383 c3-cy-os 66.990 111.960 SOURCE4 11 1.0668
2384 c -cy-c3 61.780 116.720 SOURCE4 129 0.5236
2385 cc-cy-cy 60.440 121.790 SOURCE4 6 0.2155
2386 c -cy-cy 71.810 84.990 SOURCE4 263 0.6952
2387 cd-cy-cy 60.650 120.880 SOURCE4 13 0.5333
2388 ce-cy-h2 45.500 117.250 SOURCE4 17 0.5351
2389 ce-cy-n 74.690 88.020 SOURCE4 14 0.1416
2390 ce-cy-ss 74.010 121.330 SOURCE4 13 0.1599
2391 c -cy-h1 45.890 113.100 SOURCE4 71 0.7655
2392 c -cy-hc 45.750 113.850 SOURCE3 8 0.2067
2393 cl-cy-cy 61.910 112.000 SOURCE3 2 0.0000
2394 cl-cy-h1 44.060 106.590 SOURCE3 1 0.0000
2395 cl-cy-hc 42.600 114.000 SOURCE2 1 0.0000
2396 c -cy-n 64.320 117.390 SOURCE4 70 1.0742
2397 c -cy-os 66.270 114.420 SOURCE4 6 1.2052
2398 cv-cy-cy 71.460 86.670 SOURCE4 6 1.1600
2399 cv-cy-hc 46.060 114.470 SOURCE4 7 0.4307
2400 cx-cy-cy 66.080 101.230 SOURCE3 4 0.0000
2401 cx-cy-hc 45.250 118.300 SOURCE2 3 5.7799
2402 cy-cy-cy 70.160 87.610 SOURCE3 32 1.5407
2403 cy-cy-f 64.550 112.870 SOURCE4 13 1.6772
2404 cy-cy-h1 44.870 114.840 SOURCE3 20 2.5651
2405 cy-cy-h2 44.510 116.770 SOURCE4 83 0.8683
2406 cy-cy-hc 44.820 115.140 SOURCE3 114 0.8364
2407 cy-cy-n3 73.470 87.580 SOURCE3 4 0.6135
2408 cy-cy-n 65.220 112.130 SOURCE3 31 2.0700
2409 cy-cy-na 63.370 119.700 SOURCE4 9 0.3333
2410 cy-cy-oh 66.000 114.190 SOURCE3 4 0.0000
2411 cy-cy-os 66.410 111.770 SOURCE4 18 2.1334
2412 cy-cy-s6 74.590 117.460 SOURCE4 7 1.2423
2413 cy-cy-ss 74.450 118.180 SOURCE4 55 0.9860
2414 h1-cy-h1 39.010 109.720 SOURCE3 6 0.8087
2415 h1-cy-n3 48.210 113.360 SOURCE3 6 1.4509
2416 h1-cy-n 49.100 111.180 SOURCE4 141 0.5848
2417 h1-cy-oh 50.890 111.490 SOURCE3 2 0.0000
2418 h1-cy-os 50.530 110.940 SOURCE3 8 0.6522
2419 h1-cy-s6 51.950 112.570 SOURCE4 5 1.2943
2420 h2-cy-n 48.420 114.440 SOURCE4 88 0.7114
2421 h2-cy-os 50.970 109.190 SOURCE4 6 0.4162
2422 h2-cy-s6 53.300 106.850 SOURCE4 6 0.3975
2423 h2-cy-ss 52.700 109.730 SOURCE4 92 0.7424
2424 hc-cy-hc 39.240 109.040 SOURCE3 28 0.5962
2425 n -cy-os 71.620 107.500 SOURCE4 9 2.3773
2426 n -cy-s6 82.570 103.450 SOURCE4 6 0.7197
2427 n -cy-ss 82.030 105.120 SOURCE4 69 0.3987
2428 nh-cz-nh 72.970 120.170 SOURCE4 26 0.3964
2429 br-n1-c1 51.100 180.000 HF/6-31G* 1
2430 c1-n1-c1 64.910 179.920 HF/6-31G* 1
2431 c1-n1-c2 60.250 177.730 HF/6-31G* 1
2432 c1-n1-c3 54.830 180.000 HF/6-31G* 1
2433 c1-n1-ca 56.970 179.990 HF/6-31G* 1
2434 c1-n1-cl 53.870 179.950 HF/6-31G* 1
2435 c1-n1-f 55.860 179.960 HF/6-31G* 1
2436 c1-n1-hn 45.620 179.980 HF/6-31G* 1
2437 c1-n1-i 46.230 179.950 HF/6-31G* 1
2438 c1-n1-n1 66.890 180.000 HF/6-31G* 1
2439 c1-n1-n2 65.700 171.560 HF/6-31G* 1
2440 c1-n1-n3 60.690 175.590 HF/6-31G* 1
2441 c1-n1-n4 59.680 179.690 HF/6-31G* 1
2442 c1-n1-na 59.950 180.000 HF/6-31G* 1
2443 c1-n1-nh 60.880 176.350 HF/6-31G* 1
2444 c1-n1-o 62.620 179.950 HF/6-31G* 1
2445 c1-n1-oh 62.880 174.310 HF/6-31G* 1
2446 c1-n1-os 62.150 176.610 HF/6-31G* 1
2447 c1-n1-p2 53.810 172.830 HF/6-31G* 1
2448 c1-n1-p3 54.260 173.510 HF/6-31G* 1
2449 c1-n1-p4 53.620 173.640 HF/6-31G* 1
2450 c1-n1-p5 56.480 177.280 HF/6-31G* 1
2451 c1-n1-s2 76.360 178.110 HF/6-31G* 1
2452 c1-n1-s4 69.870 169.600 HF/6-31G* 1
2453 c1-n1-s 67.470 179.990 HF/6-31G* 1
2454 c1-n1-s6 78.230 175.920 HF/6-31G* 1
2455 c1-n1-sh 70.520 174.250 HF/6-31G* 1
2456 c1-n1-ss 70.160 176.060 HF/6-31G* 1
2457 c2-n1-n1 61.580 180.000 HF/6-31G* 1
2458 c2-n1-o 73.090 116.940 SOURCE3 2 0.0060
2459 c2-n1-s 81.900 118.000 SOURCE3 2 0.0121
2460 c3-n1-n1 56.300 180.000 HF/6-31G* 1
2461 ca-n1-n1 58.540 180.000 HF/6-31G* 1
2462 ce-n1-o 71.350 122.400 SOURCE3 1 same_as_cf-n1-o
2463 ce-n1-s 82.090 117.340 SOURCE3 1 same_as_cf-n1-s
2464 cf-n1-o 71.060 122.400 SOURCE3 1 0.0000
2465 cf-n1-s 81.960 117.340 SOURCE3 1 0.0000
2466 cl-n1-n1 55.230 179.940 HF/6-31G* 1
2467 f -n1-n1 57.390 179.930 HF/6-31G* 1
2468 hn-n1-n1 47.140 179.910 HF/6-31G* 1
2469 i -n1-n1 47.260 179.940 HF/6-31G* 1
2470 n1-n1-n1 68.970 179.970 HF/6-31G* 1
2471 n1-n1-n2 67.650 171.570 HF/6-31G* 1
2472 n1-n1-n3 62.490 175.090 HF/6-31G* 1
2473 n1-n1-n4 61.310 179.910 HF/6-31G* 1
2474 n1-n1-na 61.630 179.970 HF/6-31G* 1
2475 n1-n1-nh 62.660 176.000 HF/6-31G* 1
2476 n1-n1-o 64.430 179.940 HF/6-31G* 1
2477 n1-n1-oh 64.780 173.770 HF/6-31G* 1
2478 n1-n1-os 64.010 176.120 HF/6-31G* 1
2479 n1-n1-p2 54.850 174.710 HF/6-31G* 1
2480 n1-n1-p3 55.500 174.270 HF/6-31G* 1
2481 n1-n1-s 69.160 180.000 SOURCE3 1 0.0000
2482 n1-n1-sh 72.150 175.070 HF/6-31G* 1
2483 n1-n1-ss 72.040 175.610 HF/6-31G* 1
2484 o -n1-p2 66.900 116.050 SOURCE3 1 0.0000
2485 p2-n1-s 80.340 119.930 SOURCE3 1 0.0000
2486 br-n2-br 63.890 106.600 SOURCE3 1
2487 br-n2-c2 59.130 112.400 SOURCE3 1 0.0000
2488 br-n2-n2 61.080 110.420 SOURCE3 1 0.0000
2489 br-n2-o 60.100 114.470 SOURCE3 1 0.0000
2490 br-n2-p2 63.250 111.030 SOURCE3 1 0.0000
2491 br-n2-s 78.980 115.780 SOURCE3 1 0.0000
2492 c1-n2-c1 74.410 121.100 SOURCE3 1
2493 c1-n2-c3 58.670 151.880 SOURCE3 4 15.8282
2494 c1-n2-cl 59.530 118.800 SOURCE2 1 0.0000
2495 c1-n2-hn 51.470 126.500 SOURCE2 3 7.6267
2496 c1-n2-n2 76.750 113.400 SOURCE3 1
2497 c1-n2-o 79.200 113.590 SOURCE3 1
2498 c1-n2-p2 66.970 119.570 SOURCE3 1
2499 c1-n2-s 88.340 117.670 SOURCE3 1
2500 c2-n2-c2 70.760 118.180 SOURCE3 1
2501 c2-n2-c3 66.130 115.300 SOURCE3 8 4.2940
2502 c2-n2-ca 69.830 119.940 SOURCE3 1
2503 c2-n2-cl 60.950 112.640 SOURCE3 1 0.0000
2504 c2-n2-f 68.300 108.140 SOURCE3 1 0.0000
2505 c2-n2-hn 52.630 110.330 SOURCE3 9 0.6498
2506 c2-n2-i 51.860 114.740 SOURCE3 2 0.0139
2507 c2-n2-n1 75.450 115.090 HF/6-31G* 1
2508 c2-n2-n2 77.940 103.590 SOURCE3 2 0.0000
2509 c2-n2-n3 71.340 118.140 SOURCE3 1
2510 c2-n2-n4 62.390 112.220 SOURCE3 3 0.0406
2511 c2-n2-n 70.160 117.980 SOURCE4 11 0.9019
2512 c2-n2-na 70.350 117.580 SOURCE3 8 1.6671
2513 c2-n2-nh 70.710 117.610 SOURCE3 6 3.2642
2514 c2-n2-no 64.220 111.540 SOURCE3 1 0.0000
2515 c2-n2-o 75.470 116.940 SOURCE3 1
2516 c2-n2-oh 72.080 110.890 SOURCE4 22 1.2709
2517 c2-n2-os 71.830 110.510 SOURCE4 13 0.7888
2518 c2-n2-p2 67.180 116.000 SOURCE3 1
2519 c2-n2-p3 61.270 119.300 SOURCE3 3 2.8489
2520 c2-n2-p4 62.640 118.770 SOURCE3 1
2521 c2-n2-s4 86.210 112.290 SOURCE3 1
2522 c2-n2-s6 87.140 116.240 SOURCE3 1
2523 c2-n2-s 86.900 118.000 SOURCE3 1
2524 c2-n2-sh 79.840 115.480 SOURCE3 1 0.0000
2525 c2-n2-ss 82.230 118.040 SOURCE3 4 2.2804
2526 c3-n2-c3 63.760 110.700 SOURCE3 1
2527 c3-n2-ca 65.970 114.950 SOURCE4 5 0.9744
2528 c3-n2-ce 65.370 118.520 SOURCE4 113 1.6475
2529 c3-n2-cf 65.320 118.690 SOURCE4 10 1.2155
2530 c3-n2-hn 45.180 118.400 SOURCE3 1
2531 c3-n2-n1 68.640 116.200 SOURCE4 12 0.5407
2532 c3-n2-n2 69.290 111.180 SOURCE3 7 0.4349
2533 c3-n2-nh 68.080 109.990 SOURCE3 1 0.0000
2534 c3-n2-o 70.290 112.400 SOURCE2 1 0.0000
2535 c3-n2-p2 64.870 114.210 SOURCE3 2 2.2772
2536 c3-n2-s6 83.890 113.840 SOURCE3 1 0.0000
2537 c3-n2-s 83.150 116.720 SOURCE3 1 0.0000
2538 ca-n2-ca 71.790 112.200 SOURCE3 1
2539 ca-n2-hn 50.010 120.000 SOURCE3 1
2540 ca-n2-n2 74.000 113.530 SOURCE3 1
2541 ca-n2-o 75.260 116.000 SOURCE2 1 0.0000
2542 ca-n2-p2 66.400 118.110 SOURCE3 1
2543 ca-n2-s 85.850 120.110 SOURCE3 1
2544 c -n2-c2 66.220 120.970 SOURCE3 1
2545 c -n2-c 62.710 123.800 SOURCE3 1
2546 c -n2-ca 66.050 120.500 SOURCE3 1
2547 cc-n2-cl 60.100 115.790 SOURCE3 1 same_as_cd-n2-cl
2548 cc-n2-hn 52.300 111.140 SOURCE4 12 0.8109
2549 cc-n2-na 72.990 108.920 SOURCE4 9 1.6245
2550 cc-n2-nh 70.350 118.470 SOURCE4 6 1.7995
2551 cd-n2-cl 60.110 115.790 SOURCE3 1 0.0000
2552 cd-n2-hn 52.630 110.090 SOURCE4 8 0.6980
2553 ce-n2-hn 52.730 111.120 SOURCE4 68 0.2440
2554 ce-n2-n 70.330 118.090 SOURCE4 92 1.1048
2555 ce-n2-nh 70.640 118.550 SOURCE4 52 1.1425
2556 ce-n2-o 77.370 112.160 SOURCE3 1
2557 ce-n2-oh 71.450 113.480 SOURCE4 36 1.7049
2558 ce-n2-os 71.290 112.780 SOURCE4 33 0.8683
2559 ce-n2-s 87.710 116.280 SOURCE3 1
2560 cf-n2-hn 53.860 106.500 SOURCE3 1 same_as_ce-n2-hn
2561 cf-n2-n 70.490 117.550 SOURCE4 9 0.7822
2562 cf-n2-nh 70.490 119.080 SOURCE3 2 same_as_ce-n2-nh
2563 cf-n2-o 77.370 112.160 SOURCE3 1 same_as_ce-n2-o
2564 cf-n2-oh 72.610 109.870 SOURCE3 1 same_as_ce-n2-oh
2565 cf-n2-os 70.950 113.870 SOURCE4 7 0.6449
2566 cf-n2-s 87.710 116.280 SOURCE3 1 same_as_ce-n2-s
2567 cl-n2-n1 63.750 108.700 SOURCE2 1 0.0000
2568 cl-n2-n2 63.120 110.470 SOURCE3 1 0.0000
2569 cl-n2-o 62.610 114.030 SOURCE3 1
2570 cl-n2-p2 62.850 112.980 SOURCE3 1 0.0000
2571 cl-n2-s 79.610 115.770 SOURCE3 1 0.0000
2572 cx-n2-n2 90.460 64.920 SOURCE3 2 0.0000
2573 f -n2-n2 68.290 114.600 SOURCE2 1 0.0000
2574 f -n2-o 71.170 110.100 SOURCE2 1 0.0000
2575 f -n2-p2 66.600 107.100 SOURCE3 1 0.0000
2576 f -n2-s 84.970 110.730 SOURCE3 1 0.0000
2577 hn-n2-hn 38.610 120.000 SOURCE3 1
2578 hn-n2-n1 55.330 114.100 SOURCE2 1 0.0000
2579 hn-n2-n2 55.840 105.010 SOURCE3 19 1.5183
2580 hn-n2-ne 54.690 108.560 SOURCE3 29 5.5708
2581 hn-n2-nf 54.690 108.560 SOURCE3 29 same_as_hn-n2-ne
2582 hn-n2-o 57.610 107.370 SOURCE3 1 0.0000
2583 hn-n2-p2 46.310 112.090 SOURCE3 18 4.0663
2584 hn-n2-p4 43.060 111.330 SOURCE3 1 0.0000
2585 hn-n2-p5 44.500 122.340 SOURCE3 1 0.0000
2586 hn-n2-pe 48.420 111.410 SOURCE3 20 4.9895
2587 hn-n2-pf 48.420 111.410 SOURCE3 20 same_as_hn-n2-pe
2588 hn-n2-s2 61.190 115.800 SOURCE2 1 0.0000
2589 hn-n2-s4 58.650 111.210 SOURCE3 1 0.0000
2590 hn-n2-s 62.150 108.170 SOURCE3 1 0.0000
2591 hn-n2-s6 60.520 112.590 SOURCE3 2 0.0000
2592 i -n2-n2 53.710 111.790 SOURCE3 1 0.0000
2593 i -n2-o 52.330 116.820 SOURCE3 1 0.0000
2594 i -n2-p2 57.140 113.260 SOURCE3 1 0.0000
2595 i -n2-s 71.310 116.850 SOURCE3 1 0.0000
2596 n1-n2-n1 80.820 112.000 HF/6-31G* 1
2597 n2-n2-n1 62.280 180.000 dac_for_azides 0
2598 n2-n2-n2 78.200 109.490 SOURCE3 2 0.0000
2599 n2-n2-n3 76.590 108.880 SOURCE3 1
2600 n2-n2-n4 65.780 106.450 SOURCE3 1 0.0000
2601 n2-n2-na 74.180 112.230 SOURCE3 1
2602 n2-n2-nh 74.760 111.700 SOURCE3 5 0.3475
2603 n2-n2-no 67.680 105.970 SOURCE3 1 0.0000
2604 n2-n2-o 80.170 110.430 SOURCE3 1
2605 n2-n2-oh 74.020 111.510 SOURCE3 1 0.0000
2606 n2-n2-os 74.690 108.380 SOURCE3 1 0.0000
2607 n2-n2-p2 71.160 109.150 SOURCE3 1
2608 n2-n2-p3 64.580 113.050 SOURCE3 1 0.0000
2609 n2-n2-p4 64.290 118.770 SOURCE3 1
2610 n2-n2-p5 70.950 110.460 SOURCE3 1
2611 n2-n2-s4 90.620 107.300 SOURCE3 1
2612 n2-n2-s6 91.570 111.250 SOURCE3 1
2613 n2-n2-s 90.160 115.910 SOURCE3 1
2614 n2-n2-sh 83.540 111.100 SOURCE3 1 0.0000
2615 n2-n2-ss 86.650 112.140 SOURCE3 1 0.0000
2616 n3-n2-n3 72.950 115.070 SOURCE3 1
2617 n3-n2-o 76.860 114.000 SOURCE2 1 0.0000
2618 n3-n2-p2 68.490 115.340 SOURCE3 1
2619 n3-n2-s 88.540 117.130 SOURCE3 1
2620 n4-n2-n4 59.970 106.700 SOURCE3 1
2621 n4-n2-o 64.860 112.200 SOURCE3 1 0.0000
2622 n4-n2-p2 62.840 113.070 SOURCE3 1 0.0000
2623 n4-n2-s 79.030 118.500 SOURCE3 1 0.0000
2624 na-n2-na 73.470 107.000 SOURCE3 1
2625 na-n2-o 75.740 113.090 SOURCE3 1 0.0000
2626 na-n2-p2 66.830 119.160 SOURCE3 1 0.0000
2627 na-n2-s 87.260 118.260 SOURCE3 1 0.0000
2628 ne-n2-nh 74.080 113.250 SOURCE4 11 0.7711
2629 ne-n2-o 79.970 110.310 SOURCE3 1
2630 ne-n2-s 89.910 116.220 SOURCE3 1
2631 nf-n2-nh 74.690 111.380 SOURCE3 1 same_as_ne-n2-nh
2632 nf-n2-o 79.970 110.310 SOURCE3 1 same_as_ne-n2-o
2633 nf-n2-s 89.910 116.220 SOURCE3 1 same_as_ne-n2-s
2634 nh-n2-nh 69.670 121.200 SOURCE3 1
2635 nh-n2-o 76.020 113.600 SOURCE4 13 1.0945
2636 nh-n2-p2 67.100 118.830 SOURCE3 2 0.1024
2637 nh-n2-s 88.040 116.900 SOURCE3 2 0.2276
2638 n -n2-n2 75.480 108.180 SOURCE4 8 0.3496
2639 n -n2-o 74.990 115.100 SOURCE4 31 0.2796
2640 no-n2-no 62.810 103.700 SOURCE3 1
2641 no-n2-o 70.400 100.760 SOURCE3 1 0.0000
2642 no-n2-p2 64.250 111.950 SOURCE3 1 0.0000
2643 n -n2-p2 67.320 117.300 SOURCE3 1 0.0000
2644 n -n2-s 88.140 115.740 SOURCE3 1 0.0000
2645 oh-n2-oh 74.840 101.700 SOURCE3 1
2646 oh-n2-p2 67.990 115.110 SOURCE3 1 0.0000
2647 oh-n2-s 87.990 116.080 SOURCE3 1 0.0000
2648 o -n2-o 81.020 115.370 SOURCE3 1
2649 o -n2-oh 75.560 112.150 SOURCE2 2 1.4500
2650 o -n2-os 75.730 110.350 SOURCE3 2 0.0042
2651 o -n2-p2 70.040 116.080 SOURCE3 1
2652 o -n2-p3 65.080 113.430 SOURCE3 1 0.0000
2653 o -n2-p4 67.340 110.610 SOURCE3 1
2654 o -n2-p5 72.480 109.110 SOURCE3 1
2655 o -n2-pe 67.310 134.560 SOURCE3 1
2656 o -n2-pf 67.310 134.560 SOURCE3 1 same_as_o-n2-pe
2657 o -n2-s4 91.280 108.910 SOURCE3 1
2658 o -n2-s6 93.100 111.340 SOURCE3 1
2659 o -n2-s 91.240 117.180 SOURCE3 1
2660 o -n2-sh 82.970 114.980 SOURCE3 1 0.0000
2661 os-n2-os 71.250 110.290 SOURCE3 1
2662 os-n2-p2 69.290 110.200 SOURCE3 1 0.0000
2663 o -n2-ss 86.560 115.340 SOURCE3 1 0.0000
2664 os-n2-s 89.190 112.230 SOURCE3 1 0.0000
2665 p2-n2-p2 66.870 116.800 SOURCE3 1
2666 p2-n2-p3 61.450 124.480 SOURCE3 1 0.0000
2667 p2-n2-p4 61.350 128.370 SOURCE3 1
2668 p2-n2-p5 65.160 123.470 SOURCE3 1
2669 p2-n2-s4 86.260 112.100 SOURCE3 1
2670 p2-n2-s6 86.440 115.700 SOURCE3 1
2671 p2-n2-s 85.910 117.840 SOURCE3 1
2672 p2-n2-sh 80.450 118.450 SOURCE3 1 0.0000
2673 p2-n2-ss 82.010 120.430 SOURCE3 1 0.0000
2674 p3-n2-p3 59.930 120.400 SOURCE3 1
2675 p3-n2-s 80.080 120.860 SOURCE3 1 0.0000
2676 p4-n2-s 77.830 131.840 SOURCE3 1
2677 p5-n2-p5 66.060 120.600 SOURCE3 1
2678 p5-n2-s 85.340 119.890 SOURCE3 1
2679 pe-n2-s 88.590 115.730 SOURCE3 1
2680 pf-n2-s 88.590 115.730 SOURCE3 1 same_as_pe-n2-s
2681 s4-n2-s4 105.720 119.180 SOURCE3 1
2682 s4-n2-s6 107.600 119.180 SOURCE3 1
2683 s6-n2-s6 109.720 119.180 SOURCE3 1
2684 sh-n2-sh 96.030 123.930 SOURCE3 1
2685 sh-n2-ss 98.240 123.930 SOURCE3 1
2686 s -n2-s 109.670 120.880 SOURCE3 1
2687 s -n2-s4 110.840 113.000 SOURCE3 1
2688 s -n2-s6 109.880 119.610 SOURCE3 1
2689 s -n2-sh 101.850 122.050 SOURCE3 1 0.0000
2690 s -n2-ss 106.640 118.190 SOURCE3 1 0.0000
2691 ss-n2-ss 100.790 123.930 SOURCE3 1
2692 br-n3-br 66.540 107.150 SOURCE3 1 0.0000
2693 br-n3-c3 62.700 106.930 SOURCE3 2 0.0000
2694 c1-n3-c1 64.090 123.340 SOURCE3 1
2695 c1-n3-f 68.220 104.700 SOURCE2 1 0.0000
2696 c1-n3-hn 47.740 118.310 SOURCE3 1
2697 c1-n3-o 70.010 116.630 SOURCE3 1
2698 c2-n3-c2 66.220 124.680 SOURCE3 1
2699 c2-n3-hn 49.110 119.380 SOURCE3 1
2700 c3-n3-c3 64.010 110.900 SOURCE3 40 2.3048
2701 c3-n3-cl 62.170 107.230 SOURCE3 3 0.3673
2702 c3-n3-cx 62.450 116.320 SOURCE4 24 0.5119
2703 c3-n3-cy 61.690 118.260 SOURCE4 14 0.8788
2704 c3-n3-f 66.810 103.130 SOURCE3 2 0.0000
2705 c3-n3-hn 47.130 109.920 SOURCE3 120 2.2590
2706 c3-n3-i 56.980 108.480 SOURCE3 2 0.0000
2707 c3-n3-n2 66.230 118.750 SOURCE2 2 2.6500
2708 c3-n3-n3 66.760 108.150 SOURCE3 15 1.3999
2709 c3-n3-n4 67.180 109.650 SOURCE3 3 0.1146
2710 c3-n3-n 66.670 111.750 SOURCE4 50 1.6777
2711 c3-n3-nh 66.370 111.890 SOURCE4 21 1.3006
2712 c3-n3-no 66.020 111.270 SOURCE3 1 0.0000
2713 c3-n3-o 68.680 113.310 SOURCE3 5 8.9081
2714 c3-n3-oh 69.070 106.140 SOURCE4 14 1.1040
2715 c3-n3-os 68.480 104.950 SOURCE4 9 0.9687
2716 c3-n3-p3 59.890 121.930 SOURCE3 3 5.6009
2717 c3-n3-p5 62.050 119.810 SOURCE4 58 1.8367
2718 c3-n3-s4 77.770 112.910 SOURCE3 3 0.8983
2719 c3-n3-s6 80.590 116.570 SOURCE4 73 1.8772
2720 c3-n3-s 77.780 110.020 SOURCE3 1 0.0000
2721 c3-n3-sh 78.550 112.700 SOURCE3 1 0.0000
2722 c3-n3-ss 77.950 116.010 SOURCE3 3 1.1944
2723 c3-n3-sy 79.010 115.270 SOURCE4 108 1.7647
2724 cl-n3-cl 61.850 108.280 SOURCE3 1 0.0000
2725 cl-n3-hn 42.590 104.390 SOURCE3 2 0.0000
2726 cl-n3-n3 63.750 107.650 SOURCE3 1 0.0000
2727 cx-n3-cx 86.390 60.710 SOURCE4 57 0.2359
2728 cx-n3-hn 47.150 109.570 SOURCE4 26 0.7439
2729 cx-n3-p5 62.150 119.320 SOURCE4 71 1.1948
2730 cx-n3-py 60.630 121.750 SOURCE4 10 1.0295
2731 cy-n3-cy 70.040 90.870 SOURCE4 10 0.5777
2732 cy-n3-hn 46.250 112.120 SOURCE4 9 1.9058
2733 f -n3-f 67.710 102.220 SOURCE2 4 0.7562
2734 f -n3-hn 50.780 99.800 SOURCE2 1 0.0000
2735 hn-n3-hn 41.300 107.130 SOURCE3 44 1.9687
2736 hn-n3-i 35.430 109.980 SOURCE3 2 0.0000
2737 hn-n3-n1 52.050 110.170 HF/6-31G* 1
2738 hn-n3-n2 51.400 115.940 SOURCE3 1
2739 hn-n3-n3 50.160 103.980 SOURCE3 18 1.8593
2740 hn-n3-n4 50.870 106.400 SOURCE3 5 0.5863
2741 hn-n3-n 51.020 106.570 SOURCE3 6 1.0767
2742 hn-n3-na 50.320 107.890 SOURCE3 1
2743 hn-n3-nh 50.440 107.390 SOURCE3 11 1.6294
2744 hn-n3-no 50.250 104.780 SOURCE3 3 1.1126
2745 hn-n3-o 53.140 113.320 SOURCE3 3 4.3945
2746 hn-n3-oh 53.080 101.110 SOURCE3 4 0.9921
2747 hn-n3-os 51.670 100.920 SOURCE3 6 0.7295
2748 hn-n3-p2 42.850 120.260 SOURCE3 1
2749 hn-n3-p3 41.820 116.890 SOURCE3 9 3.8816
2750 hn-n3-p4 43.440 113.050 SOURCE3 2 0.0000
2751 hn-n3-p5 44.280 113.680 SOURCE3 6 2.1781
2752 hn-n3-s4 53.750 108.930 SOURCE3 7 1.7819
2753 hn-n3-s 52.560 109.470 SOURCE3 1
2754 hn-n3-s6 58.300 109.330 SOURCE4 86 0.9610
2755 hn-n3-sh 54.580 108.670 SOURCE3 3 2.5025
2756 hn-n3-ss 54.880 109.850 SOURCE3 5 2.3215
2757 hn-n3-sy 55.880 109.490 SOURCE4 278 0.7897
2758 i -n3-i 60.040 111.270 SOURCE3 1 0.0000
2759 n1-n3-n1 72.400 113.210 HF/6-31G* 1
2760 n2-n3-n2 71.820 118.730 SOURCE3 1
2761 n2-n3-o 74.130 114.910 SOURCE3 1
2762 n3-n3-n3 69.570 105.710 SOURCE3 3 0.3561
2763 n4-n3-n4 69.040 113.480 SOURCE3 1 0.0000
2764 n4-n3-nh 70.910 107.140 SOURCE3 1
2765 na-n3-na 69.210 112.000 SOURCE3 1
2766 nh-n3-nh 70.750 107.150 SOURCE3 1 0.0000
2767 n -n3-n 70.250 110.550 SOURCE3 1 0.0000
2768 no-n3-no 67.040 115.260 SOURCE3 1 0.0000
2769 oh-n3-oh 72.790 107.180 SOURCE3 1 0.0000
2770 o -n3-o 71.890 126.140 SOURCE3 1
2771 o -n3-p2 66.640 117.020 SOURCE3 1
2772 o -n3-p4 65.880 116.650 SOURCE3 1
2773 o -n3-s4 81.710 114.090 SOURCE3 1
2774 o -n3-s6 87.090 113.800 SOURCE3 1
2775 o -n3-s 78.520 119.810 SOURCE3 1
2776 os-n3-os 70.790 106.520 SOURCE3 1 0.0000
2777 p2-n3-p2 60.890 130.130 SOURCE3 1
2778 p3-n3-p3 61.530 118.740 SOURCE3 3 3.3755
2779 p4-n3-p4 63.370 116.350 SOURCE3 1
2780 p5-n3-p5 63.830 119.420 SOURCE3 1 0.0000
2781 s4-n3-s4 96.310 120.020 SOURCE3 1 0.0000
2782 s4-n3-s6 99.300 120.950 SOURCE3 1
2783 s6-n3-s6 101.380 126.130 SOURCE3 1 0.0000
2784 sh-n3-sh 98.100 118.630 SOURCE3 1 0.0000
2785 sh-n3-ss 98.150 119.670 SOURCE3 1
2786 s -n3-s 90.470 131.360 SOURCE3 1 0.0000
2787 ss-n3-ss 98.680 119.570 SOURCE3 1 0.0000
2788 br-n4-br 65.140 114.820 SOURCE3 1 0.0000
2789 br-n4-hn 41.380 108.440 SOURCE3 7 0.5630
2790 c1-n4-c1 65.530 113.870 SOURCE3 1 0.0000
2791 c1-n4-hn 48.620 110.190 SOURCE3 7 1.0847
2792 c2-n4-c2 63.010 112.580 SOURCE3 1 0.0000
2793 c2-n4-c3 63.100 110.960 SOURCE4 13 2.4632
2794 c2-n4-hn 46.430 111.360 SOURCE3 13 1.2672
2795 c3-n4-c3 62.840 110.640 SOURCE3 13 1.3060
2796 c3-n4-ca 63.610 110.400 SOURCE4 46 1.4643
2797 c3-n4-cc 62.840 111.090 SOURCE4 7 0.7065
2798 c3-n4-cl 62.270 108.040 SOURCE3 3 0.0000
2799 c3-n4-hn 46.190 110.110 SOURCE3 100 1.3136
2800 c3-n4-n3 66.730 108.720 SOURCE3 2 0.0000
2801 c3-n4-n4 63.720 114.070 SOURCE3 4 0.0000
2802 c3-n4-n 66.200 109.260 SOURCE4 7 1.9859
2803 c3-n4-nh 64.760 111.730 SOURCE3 1 0.0000
2804 c3-n4-no 65.250 109.080 SOURCE3 1 0.0000
2805 c3-n4-o 67.250 111.660 SOURCE3 1 0.0000
2806 c3-n4-oh 65.900 113.730 SOURCE3 1 0.0000
2807 c3-n4-os 67.380 107.420 SOURCE3 3 3.5920
2808 c3-n4-p2 56.830 112.520 SOURCE3 1 0.0000
2809 c3-n4-p3 58.790 110.730 SOURCE3 3 2.1084
2810 c3-n4-p5 59.350 113.220 SOURCE3 3 0.4021
2811 c3-n4-s4 72.410 108.230 SOURCE3 3 0.4195
2812 c3-n4-s6 73.090 111.560 SOURCE3 3 1.8851
2813 c3-n4-s 74.940 113.550 SOURCE3 1 0.0000
2814 c3-n4-sh 74.840 115.810 SOURCE3 1 0.0000
2815 c3-n4-ss 75.510 113.680 SOURCE3 3 1.1405
2816 ca-n4-ca 63.210 114.480 SOURCE3 1 0.0000
2817 ca-n4-hn 47.540 108.520 SOURCE3 5 1.1693
2818 c -n4-c 61.500 108.610 SOURCE3 1 0.0000
2819 c -n4-hn 44.680 110.860 SOURCE3 10 1.0073
2820 cl-n4-cl 60.960 114.910 SOURCE3 1 0.0000
2821 cl-n4-hn 42.500 108.870 SOURCE3 7 0.7719
2822 f -n4-f 70.470 109.050 SOURCE3 1 0.0000
2823 f -n4-hn 51.670 108.390 SOURCE3 4 0.0000
2824 hn-n4-hn 40.520 108.110 SOURCE3 208 1.4126
2825 hn-n4-i 36.440 108.720 SOURCE3 7 1.2717
2826 hn-n4-n1 51.790 109.390 HF/6-31G* 1
2827 hn-n4-n2 42.290 109.680 SOURCE3 19 0.6266
2828 hn-n4-n3 49.850 110.400 SOURCE3 11 0.7307
2829 hn-n4-n4 48.090 108.660 SOURCE3 18 1.2967
2830 hn-n4-n 49.590 109.080 SOURCE3 13 1.6047
2831 hn-n4-na 49.430 109.380 SOURCE3 25 1.0758
2832 hn-n4-nh 48.360 109.920 SOURCE3 12 0.7304
2833 hn-n4-no 49.190 104.380 SOURCE3 2 0.0000
2834 hn-n4-o 52.090 109.260 SOURCE3 6 2.1203
2835 hn-n4-oh 51.120 108.090 SOURCE3 6 1.6728
2836 hn-n4-os 50.150 109.390 SOURCE3 10 1.4403
2837 hn-n4-p2 37.700 110.500 SOURCE3 25 1.0664
2838 hn-n4-p3 39.300 109.890 SOURCE3 10 2.3870
2839 hn-n4-p4 37.650 111.330 SOURCE3 3 0.0000
2840 hn-n4-p5 40.530 110.000 SOURCE3 10 1.0282
2841 hn-n4-py 37.420 117.890 SOURCE3 8 0.0000
2842 hn-n4-s4 46.920 110.100 SOURCE3 6 0.8471
2843 hn-n4-s 51.970 106.890 SOURCE3 6 1.0775
2844 hn-n4-s6 48.900 108.940 SOURCE3 10 0.5715
2845 hn-n4-sh 52.260 108.560 SOURCE3 6 0.8535
2846 hn-n4-ss 52.080 109.170 SOURCE3 10 0.8455
2847 i -n4-i 58.990 118.490 SOURCE3 1 0.0000
2848 n1-n4-n1 72.690 110.670 HF/6-31G* 1
2849 n2-n4-n2 59.430 108.640 SOURCE3 1 0.0000
2850 n3-n4-n3 69.790 111.070 SOURCE3 1 0.0000
2851 n4-n4-n4 65.210 115.490 SOURCE3 1 0.0000
2852 na-n4-na 66.270 119.600 SOURCE3 1 0.0000
2853 nh-n4-nh 67.830 109.380 SOURCE3 1 0.0000
2854 n -n4-n 66.680 118.620 SOURCE3 1 0.0000
2855 oh-n4-oh 72.250 108.190 SOURCE3 1 0.0000
2856 o -n4-o 70.280 120.970 SOURCE3 1 0.0000
2857 os-n4-os 72.460 104.400 SOURCE3 1 0.0000
2858 p2-n4-p2 55.970 113.910 SOURCE3 2 0.0000
2859 p3-n4-p3 56.000 121.380 SOURCE3 1 0.0000
2860 p5-n4-p5 61.270 107.020 SOURCE3 1 0.0000
2861 py-n4-py 73.000 69.790 SOURCE3 2 0.0000
2862 s4-n4-s4 87.700 115.430 SOURCE3 1
2863 s6-n4-s6 92.770 109.510 SOURCE3 1 0.0000
2864 sh-n4-sh 96.690 112.590 SOURCE3 1 0.0000
2865 s -n4-s 90.880 124.550 SOURCE3 1 0.0000
2866 ss-n4-ss 98.130 109.200 SOURCE3 1 0.0000
2867 br-na-br 60.550 123.000 SOURCE3 1
2868 br-na-c2 63.610 100.480 SOURCE3 2 1.0536
2869 br-na-ca 57.150 124.810 SOURCE3 1
2870 br-na-cc 57.160 124.620 SOURCE3 3 0.5348
2871 br-na-cd 57.160 124.620 SOURCE3 3 same_as_br-na-cc
2872 br-na-nc 59.860 119.420 SOURCE3 4 1.6703
2873 br-na-nd 59.860 119.420 SOURCE3 4 same_as_br-na-nc
2874 br-na-os 63.920 104.990 SOURCE3 1 0.0000
2875 br-na-p2 59.980 121.010 SOURCE3 1
2876 br-na-pc 60.360 120.260 SOURCE3 3 2.1456
2877 br-na-pd 60.360 120.260 SOURCE3 3 same_as_br-na-pc
2878 br-na-ss 79.050 112.280 SOURCE3 1 0.0000
2879 c1-na-c1 67.200 117.200 SOURCE3 1
2880 c1-na-c2 64.320 125.200 SOURCE3 1
2881 c1-na-ca 66.540 120.570 SOURCE3 1
2882 c1-na-cc 65.820 121.350 SOURCE3 6 0.6517
2883 c1-na-cd 65.820 121.350 SOURCE3 6 0.6517
2884 c1-na-nc 68.270 120.240 SOURCE3 4 1.6849
2885 c1-na-nd 68.270 120.240 SOURCE3 4 same_as_c1-na-nc
2886 c1-na-os 70.240 106.960 SOURCE3 2 0.0000
2887 c1-na-p2 60.440 122.250 SOURCE3 1
2888 c1-na-pc 61.100 121.480 SOURCE3 3 2.1681
2889 c1-na-pd 61.100 121.480 SOURCE3 3 same_as_c1-na-pc
2890 c1-na-ss 78.330 118.300 SOURCE3 1 0.0000
2891 c2-na-c2 67.800 110.370 SOURCE3 6 0.5121
2892 c2-na-c3 64.230 117.200 SOURCE3 2 0.0000
2893 c2-na-ca 64.550 125.330 SOURCE4 7 0.5648
2894 c2-na-cc 63.980 125.750 SOURCE3 10 1.5856
2895 c2-na-cd 63.980 125.750 SOURCE3 10 1.5856
2896 c2-na-cl 63.280 101.010 SOURCE3 2 1.5799
2897 c2-na-f 68.640 103.110 SOURCE3 1 0.0000
2898 c2-na-hn 47.620 119.280 SOURCE3 14 6.6027
2899 c2-na-i 58.980 106.740 SOURCE3 1 0.0000
2900 c2-na-n1 66.270 124.810 HF/6-31G* 1
2901 c2-na-n2 65.800 125.000 SOURCE3 1
2902 c2-na-n3 64.640 124.800 SOURCE3 1
2903 c2-na-n4 65.190 121.320 SOURCE3 1
2904 c2-na-n 65.630 124.700 SOURCE3 1
2905 c2-na-na 65.140 124.600 SOURCE3 1
2906 c2-na-nc 67.270 121.140 SOURCE4 5 1.0225
2907 c2-na-nd 67.600 119.950 SOURCE3 4 same_as_c2-na-nc
2908 c2-na-nh 65.040 124.980 SOURCE3 1
2909 c2-na-no 64.340 124.200 SOURCE3 1
2910 c2-na-o 68.210 125.900 SOURCE3 1
2911 c2-na-oh 65.800 123.900 SOURCE3 1
2912 c2-na-os 68.530 110.330 SOURCE3 4 3.2172
2913 c2-na-p2 60.200 122.140 SOURCE3 1
2914 c2-na-p3 58.910 126.100 SOURCE3 1
2915 c2-na-p4 64.460 125.000 SOURCE3 1
2916 c2-na-p5 60.390 125.100 SOURCE3 1
2917 c2-na-pc 60.800 121.560 SOURCE3 3 1.6252
2918 c2-na-pd 60.800 121.560 SOURCE3 3 same_as_c2-na-pc
2919 c2-na-s4 73.870 124.900 SOURCE3 1
2920 c2-na-s6 76.240 124.400 SOURCE3 1
2921 c2-na-s 74.540 125.800 SOURCE3 1
2922 c2-na-sh 76.230 125.100 SOURCE3 1
2923 c2-na-ss 78.900 115.530 SOURCE3 5 1.4036
2924 c3-na-c3 60.720 125.590 SOURCE3 1 0.0000
2925 c3-na-ca 63.150 124.360 SOURCE3 5 4.2557
2926 c3-na-cc 62.560 125.090 SOURCE3 18 1.2138
2927 c3-na-cd 62.560 125.090 SOURCE3 18 1.2138
2928 c3-na-cp 63.760 119.460 SOURCE4 7 0.4108
2929 c3-na-n2 65.480 120.050 SOURCE4 5 0.8795
2930 c3-na-n 67.370 112.680 SOURCE4 12 0.5122
2931 c3-na-nc 65.740 120.460 SOURCE3 8 2.1625
2932 c3-na-nd 65.740 120.460 SOURCE3 8 2.1625
2933 c3-na-os 68.910 104.390 SOURCE3 3 1.2017
2934 c3-na-p2 59.290 123.120 SOURCE3 1
2935 c3-na-pc 59.960 122.110 SOURCE3 3 2.8504
2936 c3-na-pd 59.960 122.110 SOURCE3 3 same_as_c3-na-pc
2937 c3-na-sh 80.220 110.280 SOURCE3 1
2938 c3-na-ss 79.610 110.870 SOURCE3 3 0.8260
2939 ca-na-ca 66.980 120.090 SOURCE4 321 1.7366
2940 ca-na-cc 68.460 113.150 SOURCE3 18 9.8644
2941 ca-na-cd 68.460 113.150 SOURCE3 18 9.8644
2942 ca-na-cl 57.170 124.790 SOURCE3 1
2943 ca-na-cp 65.880 120.960 SOURCE4 20 1.2820
2944 ca-na-cx 63.070 124.090 SOURCE4 12 1.8167
2945 ca-na-f 65.510 116.400 SOURCE3 1
2946 ca-na-hn 47.630 125.590 SOURCE4 437 1.1893
2947 ca-na-i 55.210 121.620 SOURCE3 1
2948 ca-na-n2 68.210 119.850 SOURCE4 6 1.2043
2949 ca-na-n4 66.370 120.190 SOURCE3 1
2950 ca-na-n 67.340 122.000 SOURCE3 1
2951 ca-na-na 66.290 123.760 SOURCE3 1
2952 ca-na-nb 68.180 122.160 SOURCE4 7 0.8543
2953 ca-na-nc 69.270 117.850 SOURCE3 6 3.6536
2954 ca-na-nd 69.270 117.850 SOURCE3 6 same_as_ca-na-nc
2955 ca-na-nh 66.140 124.330 SOURCE4 7 1.3855
2956 ca-na-o 71.140 119.990 SOURCE4 51 1.2671
2957 ca-na-oh 66.690 124.080 SOURCE3 1
2958 ca-na-os 69.700 109.460 SOURCE3 1 0.0000
2959 ca-na-p2 59.660 125.850 SOURCE3 1
2960 ca-na-p3 59.650 124.380 SOURCE3 1
2961 ca-na-p4 65.120 124.970 SOURCE3 1
2962 ca-na-p5 61.240 123.300 SOURCE3 1
2963 ca-na-pc 61.050 122.130 SOURCE3 3 2.2393
2964 ca-na-pd 61.050 122.130 SOURCE3 3 same_as_ca-na-pc
2965 ca-na-py 57.370 140.880 SOURCE3 2 0.0000
2966 ca-na-s4 76.640 117.230 SOURCE3 1
2967 ca-na-s6 77.900 120.690 SOURCE3 1
2968 ca-na-s 75.010 125.640 SOURCE3 1
2969 ca-na-sh 76.630 125.440 SOURCE3 1
2970 ca-na-ss 74.880 129.910 SOURCE4 8 0.1449
2971 cc-na-cc 68.940 109.900 SOURCE3 109 1.5547
2972 cc-na-cd 63.880 128.010 SOURCE3 1 0.0000
2973 cc-na-ce 63.050 126.610 SOURCE4 8 0.5158
2974 cc-na-cl 57.100 124.610 SOURCE3 3 0.5208
2975 cc-na-f 64.600 118.030 SOURCE3 4 0.3081
2976 cc-na-hn 46.990 125.660 SOURCE4 549 1.5224
2977 cc-na-i 54.340 125.700 SOURCE3 6 0.7821
2978 cc-na-n2 66.830 122.960 SOURCE3 15 0.9350
2979 cc-na-n4 65.900 120.310 SOURCE3 10 3.4394
2980 cc-na-n 66.520 123.190 SOURCE3 13 0.3010
2981 cc-na-na 65.910 123.430 SOURCE3 23 0.2088
2982 cc-na-nc 70.180 113.020 SOURCE3 38 2.2867
2983 cc-na-nd 66.370 126.350 SOURCE4 94 1.1249
2984 cc-na-nh 66.230 122.250 SOURCE3 19 0.2010
2985 cc-na-no 65.400 121.780 SOURCE3 9 0.3521
2986 cc-na-o 69.010 125.210 SOURCE3 10 0.0124
2987 cc-na-oh 66.670 122.380 SOURCE3 10 0.1570
2988 cc-na-os 67.340 115.740 SOURCE3 41 5.4093
2989 cc-na-p2 59.490 125.860 SOURCE3 14 2.2993
2990 cc-na-p3 59.280 125.250 SOURCE3 8 0.1998
2991 cc-na-p4 64.080 127.730 SOURCE3 7 3.6077
2992 cc-na-p5 60.690 124.700 SOURCE3 13 1.4225
2993 cc-na-s4 75.240 121.030 SOURCE3 10 0.5589
2994 cc-na-s6 77.180 122.190 SOURCE3 10 0.9634
2995 cc-na-s 74.800 125.660 SOURCE3 8 0.1880
2996 cc-na-sh 76.830 123.960 SOURCE3 10 0.3424
2997 cc-na-ss 76.340 124.220 SOURCE4 8 0.1585
2998 cd-na-cd 68.940 109.900 SOURCE3 109 1.5547
2999 cd-na-cl 57.100 124.610 SOURCE3 3 same_as_cc-na-cl
3000 cd-na-f 64.600 118.030 SOURCE3 4 0.3081
3001 cd-na-hn 47.070 125.220 SOURCE4 312 1.1426
3002 cd-na-i 54.340 125.700 SOURCE3 6 0.7821
3003 cd-na-n2 66.830 122.960 SOURCE3 15 0.9350
3004 cd-na-n4 65.900 120.310 SOURCE3 10 3.4394
3005 cd-na-n 66.520 123.190 SOURCE3 13 0.3010
3006 cd-na-na 65.910 123.430 SOURCE3 23 0.2088
3007 cd-na-nc 66.510 125.820 SOURCE4 30 1.6776
3008 cd-na-nd 70.180 113.020 SOURCE3 38 2.2867
3009 cd-na-nh 66.230 122.250 SOURCE3 19 0.2010
3010 cd-na-no 65.400 121.780 SOURCE3 9 0.3521
3011 cd-na-o 69.010 125.210 SOURCE3 10 0.0124
3012 cd-na-oh 66.670 122.380 SOURCE3 10 0.1570
3013 cd-na-os 65.210 123.420 SOURCE4 7 2.3824
3014 cd-na-p2 59.490 125.860 SOURCE3 14 2.2993
3015 cd-na-p3 59.280 125.250 SOURCE3 8 0.1998
3016 cd-na-p4 64.080 127.730 SOURCE3 7 same_as_cc-na-p4
3017 cd-na-p5 60.690 124.700 SOURCE3 13 1.4225
3018 cd-na-s4 75.240 121.030 SOURCE3 10 0.5589
3019 cd-na-s6 77.180 122.190 SOURCE3 10 0.9634
3020 cd-na-s 74.800 125.660 SOURCE3 8 0.1880
3021 cd-na-sh 76.830 123.960 SOURCE3 10 0.3424
3022 cd-na-ss 77.930 119.180 SOURCE3 36 5.0538
3023 cl-na-cl 56.330 122.800 SOURCE3 1
3024 cl-na-nc 59.890 119.360 SOURCE3 4 1.7128
3025 cl-na-nd 59.890 119.360 SOURCE3 4 same_as_cl-na-nc
3026 cl-na-os 63.040 106.580 SOURCE3 1 0.0000
3027 cl-na-p2 58.340 121.290 SOURCE3 1
3028 cl-na-pc 58.780 120.510 SOURCE3 3 2.1985
3029 cl-na-pd 58.780 120.510 SOURCE3 3 same_as_cl-na-pc
3030 cl-na-ss 77.180 111.910 SOURCE3 1 0.0000
3031 f -na-f 62.220 120.200 SOURCE3 1
3032 f -na-nc 66.640 118.050 SOURCE3 4 1.7931
3033 f -na-nd 66.640 118.050 SOURCE3 4 same_as_f-na-nc
3034 f -na-os 69.150 103.860 SOURCE3 1 0.0000
3035 f -na-p2 59.680 119.950 SOURCE3 1
3036 f -na-pc 60.340 119.100 SOURCE3 3 2.3967
3037 f -na-pd 60.340 119.100 SOURCE3 3 same_as_f-na-pc
3038 f -na-ss 80.160 108.010 SOURCE3 1 0.0000
3039 hn-na-hn 39.830 116.800 SOURCE3 1
3040 hn-na-n 50.900 111.260 SOURCE4 5 1.1280
3041 hn-na-nc 50.000 119.610 SOURCE3 16 1.8079
3042 hn-na-nd 50.000 119.610 SOURCE3 16 1.8079
3043 hn-na-os 51.440 101.410 SOURCE3 7 3.0814
3044 hn-na-p2 40.320 122.520 SOURCE3 1
3045 hn-na-pc 40.940 121.480 SOURCE3 3 2.9355
3046 hn-na-pd 40.940 121.480 SOURCE3 3 same_as_hn-na-pc
3047 hn-na-ss 53.460 113.950 SOURCE3 1 0.0000
3048 i -na-i 58.320 124.200 SOURCE3 1
3049 i -na-nc 56.940 120.030 SOURCE3 4 2.0032
3050 i -na-nd 56.940 120.030 SOURCE3 4 same_as_i-na-nc
3051 i -na-os 59.850 109.910 SOURCE3 1 0.0000
3052 i -na-p2 57.960 122.280 SOURCE3 1
3053 i -na-pc 58.320 121.400 SOURCE3 3 2.4763
3054 i -na-pd 58.320 121.400 SOURCE3 3 same_as_i-na-pc
3055 i -na-ss 74.730 118.400 SOURCE3 1 0.0000
3056 n2-na-n2 70.350 116.710 SOURCE3 1
3057 n2-na-nc 69.850 119.960 SOURCE3 4 4.5041
3058 n2-na-nd 69.850 119.960 SOURCE3 4 same_as_n2-na-nc
3059 n2-na-os 70.330 111.530 SOURCE3 1 0.0000
3060 n2-na-p2 61.200 124.880 SOURCE3 1
3061 n2-na-pc 62.110 123.180 SOURCE3 3 4.7947
3062 n2-na-pd 62.110 123.180 SOURCE3 3 same_as_n2-na-pc
3063 n2-na-ss 78.110 124.640 SOURCE3 1 0.0000
3064 n3-na-n3 65.770 124.000 SOURCE3 1
3065 n4-na-n4 68.570 111.700 SOURCE3 1
3066 n4-na-nc 69.090 116.440 SOURCE3 4 3.6604
3067 n4-na-nd 69.090 116.440 SOURCE3 4 same_as_n4-na-nc
3068 n4-na-os 71.610 102.970 SOURCE3 1 0.0000
3069 n4-na-p2 60.870 123.560 SOURCE3 1
3070 n4-na-pc 61.710 121.980 SOURCE3 3 4.4884
3071 n4-na-pd 61.710 121.980 SOURCE3 3 same_as_n4-na-pc
3072 na-na-na 66.770 123.600 SOURCE3 1
3073 na-na-nc 69.080 119.640 SOURCE3 4 1.6920
3074 na-na-nd 69.080 119.640 SOURCE3 4 same_as_na-na-nc
3075 na-na-os 70.250 109.470 SOURCE3 1 0.0000
3076 na-na-p2 61.690 121.720 SOURCE3 1
3077 na-na-pc 62.360 120.910 SOURCE3 3 2.3033
3078 na-na-pd 62.360 120.910 SOURCE3 3 same_as_na-na-pc
3079 na-na-ss 80.370 116.500 SOURCE3 1 0.0000
3080 nc-na-nc 71.200 117.080 SOURCE3 31 1.8121
3081 nc-na-nd 69.530 122.770 SOURCE4 5 0.1352
3082 nc-na-nh 68.820 120.550 SOURCE3 8 1.1436
3083 nc-na-no 68.190 119.150 SOURCE3 4 1.6049
3084 nc-na-o 72.040 122.790 SOURCE3 6 1.3154
3085 nc-na-oh 69.710 119.220 SOURCE3 4 1.7201
3086 nc-na-os 68.300 119.650 SOURCE3 4 1.5019
3087 nc-na-p2 62.600 119.990 SOURCE3 4 3.6009
3088 nc-na-p3 62.200 120.070 SOURCE3 4 3.7188
3089 nc-na-p4 68.140 119.770 SOURCE3 3 0.3747
3090 nc-na-p5 63.880 118.950 SOURCE3 4 3.1194
3091 nc-na-pc 63.450 118.660 SOURCE3 27 1.5082
3092 nc-na-s4 77.870 119.200 SOURCE3 4 2.3841
3093 nc-na-s6 80.300 119.240 SOURCE3 4 2.2262
3094 nc-na-s 77.910 122.260 SOURCE3 4 0.9173
3095 nc-na-sh 80.100 120.500 SOURCE3 4 1.5016
3096 nc-na-ss 79.650 120.500 SOURCE3 4 1.5615
3097 nd-na-nd 71.200 117.080 SOURCE3 31 1.8121
3098 nd-na-nh 68.820 120.550 SOURCE3 8 same_as_nc-na-nh
3099 nd-na-no 68.190 119.150 SOURCE3 4 same_as_nc-na-no
3100 nd-na-o 72.040 122.790 SOURCE3 6 same_as_nc-na-o
3101 nd-na-oh 69.710 119.220 SOURCE3 4 same_as_nc-na-oh
3102 nd-na-os 68.300 119.650 SOURCE3 4 same_as_nc-na-os
3103 nd-na-p2 62.600 119.990 SOURCE3 4 same_as_nc-na-p2
3104 nd-na-p3 62.200 120.070 SOURCE3 4 same_as_nc-na-p3
3105 nd-na-p4 68.140 119.770 SOURCE3 3 same_as_nc-na-p4
3106 nd-na-p5 63.880 118.950 SOURCE3 4 same_as_nc-na-p5
3107 nd-na-pd 63.450 118.660 SOURCE3 27 same_as_nc-na-pc
3108 nd-na-s4 77.870 119.200 SOURCE3 4 same_as_nc-na-s4
3109 nd-na-s6 80.300 119.240 SOURCE3 4 same_as_nc-na-s6
3110 nd-na-s 77.910 122.260 SOURCE3 4 same_as_nc-na-s
3111 nd-na-sh 80.100 120.500 SOURCE3 4 same_as_nc-na-sh
3112 nd-na-ss 79.650 120.500 SOURCE3 4 same_as_nc-na-ss
3113 nh-na-nh 66.770 123.600 SOURCE3 1
3114 nh-na-os 69.650 111.370 SOURCE3 1 0.0000
3115 nh-na-p2 61.900 120.860 SOURCE3 1
3116 nh-na-pc 62.500 120.380 SOURCE3 6 1.3513
3117 nh-na-pd 62.500 120.380 SOURCE3 6 same_as_nh-na-pc
3118 nh-na-ss 81.840 112.350 SOURCE3 2 5.2951
3119 n -na-n 67.780 123.800 SOURCE3 1
3120 n -na-nc 69.610 119.850 SOURCE3 4 1.6156
3121 n -na-nd 69.610 119.850 SOURCE3 4 same_as_n-na-nc
3122 no-na-no 65.220 122.800 SOURCE3 1
3123 no-na-os 70.300 106.550 SOURCE3 1 0.0000
3124 no-na-pc 62.140 120.110 SOURCE3 3 2.0821
3125 no-na-pd 62.140 120.110 SOURCE3 3 same_as_no-na-pc
3126 n -na-os 72.340 104.710 SOURCE3 1 0.0000
3127 no-na-ss 80.360 114.950 SOURCE3 1 0.0000
3128 n -na-p2 61.990 121.350 SOURCE3 1
3129 n -na-pc 62.650 120.640 SOURCE3 3 2.0168
3130 n -na-pd 62.650 120.640 SOURCE3 3 same_as_n-na-pc
3131 n -na-ss 80.800 116.100 SOURCE3 1 0.0000
3132 oh-na-oh 68.130 122.200 SOURCE3 1
3133 oh-na-p2 62.330 120.760 SOURCE3 1
3134 oh-na-pc 63.000 119.990 SOURCE3 3 2.1734
3135 oh-na-pd 63.000 119.990 SOURCE3 3 same_as_oh-na-pc
3136 oh-na-ss 82.110 113.040 SOURCE3 1 0.0000
3137 o -na-o 74.030 126.200 SOURCE3 1
3138 o -na-os 70.760 118.390 SOURCE3 1 0.0000
3139 o -na-p2 62.830 122.800 SOURCE3 1
3140 o -na-pc 63.490 122.340 SOURCE3 3 1.2908
3141 o -na-pd 63.490 122.340 SOURCE3 3 same_as_o-na-pc
3142 os-na-os 71.290 104.450 SOURCE3 2 0.0983
3143 os-na-p2 62.590 117.860 SOURCE3 1 0.0000
3144 os-na-p3 66.040 104.700 SOURCE3 1 0.0000
3145 os-na-p5 65.290 111.410 SOURCE3 1 0.0000
3146 os-na-pc 62.490 119.910 SOURCE3 3 1.9002
3147 os-na-pd 62.490 119.910 SOURCE3 3 same_as_os-na-pc
3148 os-na-s4 82.020 105.880 SOURCE3 2 0.0000
3149 os-na-s6 82.010 112.000 SOURCE3 2 0.0000
3150 os-na-ss 82.680 109.640 SOURCE3 3 4.1395
3151 p2-na-p2 60.320 120.910 SOURCE3 1
3152 p2-na-p3 59.150 124.800 SOURCE3 1
3153 p2-na-p5 60.140 123.990 SOURCE3 1
3154 p2-na-pc 60.660 120.720 SOURCE3 3 0.2407
3155 p2-na-pd 60.660 120.720 SOURCE3 3 same_as_p2-na-pc
3156 p2-na-s4 74.880 122.470 SOURCE3 1
3157 p2-na-s6 76.310 122.500 SOURCE3 1
3158 p2-na-s 75.690 121.850 SOURCE3 1
3159 p2-na-sh 76.680 121.750 SOURCE3 1
3160 p2-na-ss 76.380 121.880 SOURCE3 1
3161 p3-na-p3 58.510 126.600 SOURCE3 1
3162 p3-na-pc 59.780 123.320 SOURCE3 3 4.1781
3163 p3-na-pd 59.780 123.320 SOURCE3 3 same_as_p3-na-pc
3164 p5-na-p5 60.590 124.600 SOURCE3 1
3165 p5-na-pc 60.760 122.690 SOURCE3 3 3.6738
3166 p5-na-pd 60.760 122.690 SOURCE3 3 same_as_p5-na-pc
3167 p5-na-ss 78.220 118.520 SOURCE3 1 0.0000
3168 pc-na-pc 60.940 120.780 SOURCE3 27 1.6457
3169 pc-na-s4 75.520 121.510 SOURCE3 3 2.7242
3170 pc-na-s6 76.990 121.550 SOURCE3 3 2.7065
3171 pc-na-s 76.170 121.470 SOURCE3 3 1.0668
3172 pc-na-sh 77.280 121.080 SOURCE3 3 1.8942
3173 pc-na-ss 76.970 121.200 SOURCE3 3 1.9295
3174 pd-na-pd 60.940 120.780 SOURCE3 27 same_as_pc-na-pc
3175 pd-na-s4 75.520 121.510 SOURCE3 3 same_as_pc-na-s4
3176 pd-na-s6 76.990 121.550 SOURCE3 3 same_as_pc-na-s6
3177 pd-na-s 76.170 121.470 SOURCE3 3 same_as_pc-na-s
3178 pd-na-sh 77.280 121.080 SOURCE3 3 same_as_pc-na-sh
3179 pd-na-ss 76.970 121.200 SOURCE3 3 same_as_pc-na-ss
3180 py-na-py 76.600 78.250 SOURCE3 1 0.0000
3181 s4-na-s4 92.990 124.200 SOURCE3 1
3182 s4-na-s6 99.310 112.860 SOURCE3 1
3183 s4-na-ss 99.570 111.920 SOURCE3 1 0.0000
3184 s6-na-s6 96.930 123.200 SOURCE3 1
3185 s6-na-ss 98.410 119.100 SOURCE3 1 0.0000
3186 sh-na-sh 96.720 124.600 SOURCE3 1
3187 sh-na-ss 98.710 118.790 SOURCE3 1 0.0000
3188 s -na-s 93.790 126.000 SOURCE3 1
3189 s -na-ss 100.150 112.490 SOURCE3 1 0.0000
3190 ss-na-ss 100.760 113.240 SOURCE3 2 6.6084
3191 sy-na-sy 96.930 123.200 SOURCE3 1
3192 ca-nb-ca 68.590 115.860 SOURCE3 46 1.1645
3193 ca-nb-cp 68.010 118.040 SOURCE4 58 0.7819
3194 ca-nb-cq 68.010 118.040 SOURCE4 58 same as ca-nb-cp
3195 ca-nb-nb 69.370 118.890 SOURCE3 10 0.6031
3196 cp-nb-nb 68.790 121.110 SOURCE4 12 0.4315
3197 nb-nb-nb 70.440 121.040 SOURCE3 1 0.0000
3198 br-n -br 66.590 116.200 SOURCE3 1 0.0000
3199 br-n -c 61.850 120.770 SOURCE3 5 2.6390
3200 br-n -ca 62.070 118.190 SOURCE3 1
3201 br-n -cc 62.340 118.190 SOURCE3 1 same_as_br-n-cd
3202 br-n -cd 62.340 118.190 SOURCE3 1 0.0000
3203 c1-n -c1 73.520 102.690 SOURCE3 1
3204 c1-n -ca 65.900 118.880 SOURCE3 1
3205 c1-n -cc 67.020 118.880 SOURCE3 1 same_as_c1-n-cd
3206 c1-n -cd 67.020 118.880 SOURCE3 1 0.0000
3207 c2-n -c2 65.180 116.750 SOURCE3 1 0.0000
3208 c2-n -c3 63.060 119.980 SOURCE4 23 2.3373
3209 c2-n -ca 64.880 116.540 SOURCE3 1
3210 c2-n -cc 65.850 116.540 SOURCE3 1 same_as_c2-n-cd
3211 c2-n -cd 65.850 116.540 SOURCE3 1 0.0000
3212 c2-n -hn 47.330 118.360 SOURCE4 40 1.8005
3213 c3-n -c3 63.130 115.560 SOURCE4 392 2.0191
3214 c3-n -ca 62.760 119.960 SOURCE4 165 2.0808
3215 c3-n -cc 63.380 120.810 SOURCE4 172 1.6565
3216 c3-n -cd 63.240 121.340 SOURCE4 95 1.0297
3217 c3-n -cy 62.510 117.110 SOURCE4 49 1.0344
3218 c3-n -hn 46.040 116.780 SOURCE3 39 2.1985
3219 c3-n -n2 64.890 121.680 SOURCE4 52 1.3175
3220 c3-n -n 66.400 114.820 SOURCE4 9 0.7008
3221 c3-n -nc 66.990 115.190 SOURCE4 41 0.8150
3222 c3-n -nd 66.870 115.310 SOURCE4 7 0.9993
3223 c3-n -oh 66.880 113.050 SOURCE4 31 0.8144
3224 c3-n -os 66.990 112.650 SOURCE4 16 1.5399
3225 c3-n -sy 76.610 121.270 SOURCE4 5 1.1298
3226 ca-n -ca 64.310 117.390 SOURCE4 39 1.6465
3227 ca-n -cc 64.270 121.000 SOURCE4 16 1.8986
3228 ca-n -cd 68.060 107.900 SOURCE4 18 0.3512
3229 ca-n -cl 61.550 117.720 SOURCE3 1
3230 ca-n -f 64.620 114.920 SOURCE3 1
3231 ca-n -hn 47.360 115.940 SOURCE4 537 1.8890
3232 ca-n -i 56.580 119.300 SOURCE3 1
3233 ca-n -n2 65.720 122.170 SOURCE4 5 0.2545
3234 ca-n -n4 64.150 122.980 SOURCE3 1
3235 ca-n -n 66.300 118.540 SOURCE4 21 0.3399
3236 ca-n -na 66.330 119.310 SOURCE4 16 0.3168
3237 ca-n -nc 68.180 114.630 SOURCE4 5 0.3030
3238 ca-n -nd 68.570 113.030 SOURCE3 1 same_as_ca-n-nc
3239 ca-n -nh 66.600 116.450 SOURCE3 1
3240 ca-n -p2 62.890 112.320 SOURCE3 1
3241 ca-n -p3 58.640 125.110 SOURCE3 1
3242 ca-n -s4 75.900 118.400 SOURCE3 1
3243 ca-n -s6 78.480 117.320 SOURCE3 1
3244 ca-n -ss 78.660 116.600 SOURCE3 1
3245 c -n -c1 68.470 117.040 SOURCE3 1 0.0000
3246 c -n -c2 65.090 122.150 SOURCE3 9 5.1016
3247 c -n -c3 63.920 121.350 SOURCE3 54 2.3808
3248 c3-nc-cd 67.600 109.510 SOURCE3 9 5.4142
3249 c -n -c 65.330 127.140 SOURCE4 514 2.0111
3250 c -n -ca 64.290 123.710 SOURCE3 10 3.8159
3251 ca-nc-ca 70.730 109.950 SOURCE3 1
3252 ca-nc-cd 72.670 104.240 SOURCE4 187 1.2216
3253 ca-nc-n 73.700 104.690 SOURCE3 1
3254 ca-nc-na 74.610 102.630 SOURCE4 13 0.2570
3255 ca-nc-os 73.070 104.500 SOURCE4 9 0.1740
3256 ca-nc-ss 85.860 116.290 SOURCE3 1
3257 c -n -cc 65.240 124.190 SOURCE3 57 2.2262
3258 c -nc-ca 66.430 120.660 SOURCE3 1
3259 cc-n -cc 68.800 108.920 SOURCE3 11 0.3167
3260 cc-nc-cc 68.600 110.190 SOURCE3 1 0.0000
3261 cc-nc-cd 70.480 107.470 SOURCE3 26 5.4053
3262 c -nc-cd 66.550 120.320 SOURCE4 76 0.9196
3263 cc-n -cl 62.010 117.720 SOURCE3 1 same_as_cd-n-cl
3264 cc-nc-na 73.380 102.970 SOURCE3 1 0.0000
3265 cc-nc-nd 72.540 107.940 SOURCE3 6 1.4052
3266 c -n -cd 65.240 124.190 SOURCE3 57 2.2262
3267 cd-nc-cd 68.020 119.060 SOURCE4 7 0.1559
3268 cd-nc-n 69.430 118.060 SOURCE4 60 1.8266
3269 cd-nc-na 74.240 103.730 SOURCE3 122 2.3292
3270 cd-nc-nc 72.470 106.430 SOURCE4 9 0.7064
3271 cd-nc-os 73.170 104.300 SOURCE4 58 1.0231
3272 cd-nc-ss 88.980 108.340 SOURCE4 33 1.3882
3273 c -n -ce 62.210 131.830 SOURCE4 146 1.3048
3274 cc-n -f 65.610 114.920 SOURCE3 1 same_as_cd-n-f
3275 cc-n -hn 48.080 118.710 SOURCE4 170 2.2963
3276 cc-n -i 56.610 119.300 SOURCE3 1 same_as_cd-n-i
3277 c -n -cl 62.720 116.350 SOURCE4 11 0.6829
3278 cc-n -n2 70.090 110.870 SOURCE3 1 same_as_cd-n-n2
3279 cc-n -n 66.530 121.370 SOURCE3 1 same_as_cd-n-n
3280 cc-n -na 67.870 117.570 SOURCE3 1 same_as_cd-n-na
3281 cc-n -nc 70.120 111.950 SOURCE4 13 0.6972
3282 cc-n -nh 67.300 117.520 SOURCE3 1 same_as_cd-n-nh
3283 cc-n -no 66.400 115.920 SOURCE3 1 same_as_cd-n-no
3284 cc-n -o 70.070 120.540 SOURCE3 1 same_as_cd-n-o
3285 cc-n -oh 67.320 118.150 SOURCE3 1 same_as_cd-n-oh
3286 cc-n -os 68.060 115.560 SOURCE3 1 same_as_cd-n-os
3287 cc-n -p2 63.340 112.320 SOURCE3 1 same_as_cd-n-p2
3288 cc-n -p3 59.020 125.110 SOURCE3 1 same_as_cd-n-p3
3289 cc-n -p5 61.710 121.000 SOURCE3 1 same_as_cd-n-p5
3290 cc-n -s4 76.360 118.400 SOURCE3 1 same_as_cd-n-s4
3291 cc-n -s6 79.070 117.320 SOURCE3 1 same_as_cd-n-s6
3292 cc-n -s 76.920 118.290 SOURCE3 1 same_as_cd-n-s
3293 cc-n -sh 78.020 119.130 SOURCE3 1 same_as_cd-n-sh
3294 cc-n -ss 79.250 116.600 SOURCE3 2 same_as_cd-n-ss
3295 c -n -cx 64.220 122.070 SOURCE4 11 1.9478
3296 c -n -cy 72.260 94.230 SOURCE4 270 1.3777
3297 cd-n -cd 68.800 108.920 SOURCE3 11 same_as_cc-n-cc
3298 cd-n -cl 62.010 117.720 SOURCE3 1 0.0000
3299 cd-n -f 65.610 114.920 SOURCE3 1 0.0000
3300 cd-n -hn 47.860 119.820 SOURCE4 106 1.1020
3301 cd-n -i 56.610 119.300 SOURCE3 1 0.0000
3302 cd-n -n2 70.090 110.870 SOURCE3 1 0.0000
3303 cd-n -n 66.530 121.370 SOURCE3 1 0.0000
3304 cd-n -na 67.870 117.570 SOURCE3 1 0.0000
3305 cd-n -nd 69.680 113.030 SOURCE3 1 same_as_cc-n-nc
3306 cd-n -nh 67.300 117.520 SOURCE3 1 0.0000
3307 cd-n -no 66.400 115.920 SOURCE3 1 0.0000
3308 cd-n -o 70.070 120.540 SOURCE3 1 0.0000
3309 cd-n -oh 67.320 118.150 SOURCE3 1 0.0000
3310 cd-n -os 68.060 115.560 SOURCE3 1 0.0000
3311 cd-n -p2 63.340 112.320 SOURCE3 1 0.0000
3312 cd-n -p3 59.020 125.110 SOURCE3 1 0.0000
3313 cd-n -p5 61.710 121.000 SOURCE3 1 0.0000
3314 cd-n -s4 76.360 118.400 SOURCE3 1 0.0000
3315 cd-n -s6 79.070 117.320 SOURCE3 1 0.0000
3316 cd-n -s 76.920 118.290 SOURCE3 1 0.0000
3317 cd-n -sh 78.020 119.130 SOURCE3 1 0.0000
3318 cd-n -ss 79.250 116.600 SOURCE3 2 1.8318
3319 ce-n -cy 64.680 111.970 SOURCE4 142 2.1245
3320 c -n -f 68.300 108.630 SOURCE3 3 4.6785
3321 cf-n -cy 64.910 110.790 SOURCE4 10 1.1677
3322 c -n -hn 49.210 118.460 SOURCE3 157 2.4094
3323 c -n -i 56.340 120.380 SOURCE3 5 2.1600
3324 cl-n -cl 63.240 111.690 SOURCE3 1 0.0000
3325 c -n -n2 68.060 120.590 SOURCE3 9 3.2410
3326 c -n -n3 67.130 120.430 SOURCE3 5 0.9481
3327 c -n -n4 68.850 112.320 SOURCE3 5 1.2622
3328 c -n -n 68.180 118.420 SOURCE3 10 2.8922
3329 c -n -na 68.250 119.200 SOURCE3 11 2.3032
3330 na-nc-nd 75.970 105.470 SOURCE3 6 0.6349
3331 c -n -nc 67.170 125.230 SOURCE4 72 2.1204
3332 nc-nc-nd 73.150 111.150 SOURCE3 3 same_as_nc-nd-nd
3333 c -n -nd 67.140 124.930 SOURCE4 12 2.2148
3334 nd-nc-os 74.420 107.220 SOURCE3 3 0.4707
3335 c -n -nh 68.020 117.810 SOURCE4 21 1.5935
3336 c -n -no 66.470 118.160 SOURCE3 4 5.4870
3337 c -n -o 71.640 118.900 SOURCE3 9 5.4085
3338 c -n -oh 69.530 113.390 SOURCE3 6 1.3345
3339 c -n -os 69.600 113.140 SOURCE3 7 3.0839
3340 c -n -p2 60.460 124.560 SOURCE3 8 3.6907
3341 c -n -p3 59.910 122.540 SOURCE3 9 4.4802
3342 c -n -p4 60.710 123.440 SOURCE3 1 0.0000
3343 c -n -p5 60.230 128.500 SOURCE4 6 0.5353
3344 c -n -pc 60.840 122.230 SOURCE3 3 2.8787
3345 c -n -pd 60.840 122.230 SOURCE3 3 same_as_c-n-pc
3346 c -n -s4 76.060 120.410 SOURCE3 4 3.1760
3347 c -n -s6 77.030 125.010 SOURCE4 13 1.6314
3348 c -n -s 74.720 126.550 SOURCE3 3 4.3365
3349 c -n -sh 78.300 119.540 SOURCE3 4 1.7681
3350 c -n -ss 78.430 120.370 SOURCE3 7 1.4450
3351 c -n -sy 77.090 124.810 SOURCE4 51 1.0517
3352 cx-n -hn 46.260 118.580 SOURCE4 5 0.3288
3353 cx-n -os 97.400 54.040 SOURCE3 1 0.0000
3354 cy-n -hn 45.340 119.000 SOURCE4 65 1.3840
3355 c3-nd-cc 67.600 109.510 SOURCE3 9 same_as_c3-nc-cd
3356 ca-nd-ca 70.730 109.950 SOURCE3 1 same_as_ca-nc-ca
3357 ca-nd-cc 72.240 105.470 SOURCE4 250 2.4919
3358 ca-nd-n 73.580 104.690 SOURCE3 1 same_as_ca-nc-n
3359 ca-nd-na 74.060 104.160 SOURCE3 1 same_as_ca-nc-na
3360 ca-nd-nc 73.550 108.410 SOURCE4 9 0.1575
3361 ca-nd-os 73.130 104.340 SOURCE3 1 same_as_ca-nc-os
3362 ca-nd-ss 85.860 116.290 SOURCE3 1 same_as_ca-nc-ss
3363 c -nd-ca 65.700 120.660 SOURCE3 1 same_as_c-nc-ca
3364 c -nd-cc 65.710 120.680 SOURCE4 62 1.4340
3365 cc-nd-cc 68.900 116.040 SOURCE4 10 0.2861
3366 cc-nd-cd 71.090 105.630 SOURCE4 1214 2.1301
3367 cc-nd-n 73.800 104.150 SOURCE3 4 same_as_cd-nc-n
3368 cc-nd-na 74.240 103.730 SOURCE3 122 2.3292
3369 cc-nd-nd 71.970 107.920 SOURCE4 346 1.6831
3370 cc-nd-os 72.920 105.010 SOURCE4 58 0.4186
3371 cc-nd-ss 89.270 107.640 SOURCE4 12 0.4724
3372 cd-nd-cd 70.890 103.170 SOURCE4 5 0.0317
3373 cd-nd-na 73.380 102.970 SOURCE3 1 same_as_cc-nc-na
3374 cd-nd-nc 72.540 107.940 SOURCE3 6 1.4052
3375 na-nd-nc 75.970 105.470 SOURCE3 6 0.6349
3376 nc-nd-nd 73.100 111.300 SOURCE4 58 0.2082
3377 nc-nd-os 74.420 107.220 SOURCE3 3 same_as_nd-nc-os
3378 c1-ne-ca 60.080 152.480 SOURCE4 8 1.5840
3379 c1-ne-cg 66.000 140.000 SOURCE2 1 0.0000
3380 c2-ne-ca 66.060 120.920 SOURCE4 53 1.9651
3381 c2-ne-ce 67.330 118.170 SOURCE3 3 1.2374
3382 c2-ne-cg 68.360 123.580 SOURCE4 12 0.8560
3383 c2-ne-n2 74.560 113.310 SOURCE3 1
3384 c2-ne-ne 69.170 110.860 SOURCE3 7 4.5874
3385 c2-ne-p2 63.870 134.030 SOURCE3 1
3386 c2-ne-pe 62.610 120.520 SOURCE3 8 8.1381
3387 c2-ne-px 63.660 117.750 SOURCE3 5 0.8581
3388 c2-ne-py 66.630 117.040 SOURCE3 3 1.4398
3389 c2-ne-sx 77.140 111.980 SOURCE3 3 0.4090
3390 c2-ne-sy 77.530 120.970 SOURCE4 6 0.2394
3391 ca-ne-cf 65.630 121.760 SOURCE4 9 1.9872
3392 ca-ne-n2 69.660 114.270 SOURCE4 9 0.4600
3393 ca-ne-nf 69.710 115.050 SOURCE4 22 0.7409
3394 ca-ne-o 71.100 113.960 SOURCE3 3 1.1253
3395 ca-ne-p2 65.650 118.090 SOURCE3 1 0.0000
3396 ca-ne-s 83.220 120.110 SOURCE3 1 0.0000
3397 c -ne-c2 67.860 118.530 SOURCE3 3 3.2058
3398 ce-ne-n2 71.160 111.190 SOURCE3 1 0.0000
3399 ce-ne-o 72.260 112.160 SOURCE3 1 0.0000
3400 ce-ne-p2 66.250 117.020 SOURCE3 1 0.0000
3401 ce-ne-s 84.980 116.280 SOURCE3 1 0.0000
3402 cg-ne-n1 71.710 120.200 SOURCE2 1 0.0000
3403 cg-ne-n2 73.160 113.390 SOURCE3 1 0.0000
3404 cg-ne-o 74.430 114.700 SOURCE2 1 0.0000
3405 cg-ne-p2 66.960 119.570 SOURCE3 1 0.0000
3406 cg-ne-s 86.420 117.700 SOURCE3 1 0.0000
3407 c -ne-sy 78.040 116.050 SOURCE4 6 1.2661
3408 n2-ne-n2 78.590 107.220 SOURCE3 1
3409 n2-ne-ne 70.940 110.720 SOURCE3 9 6.1488
3410 n2-ne-o 78.090 114.100 SOURCE3 1 0.0000
3411 n2-ne-p2 72.370 109.660 SOURCE3 1
3412 n2-ne-pe 66.510 112.150 SOURCE3 7 6.5273
3413 n2-ne-px 65.740 115.970 SOURCE3 3 1.9854
3414 n2-ne-py 69.010 114.600 SOURCE3 3 2.9261
3415 n2-ne-s 90.200 115.900 SOURCE3 1 0.0000
3416 n2-ne-sx 80.750 107.290 SOURCE3 1 0.0000
3417 n2-ne-sy 82.850 111.210 SOURCE3 1 0.0000
3418 ne-ne-o 72.280 110.450 SOURCE3 10 1.8535
3419 ne-ne-p2 67.420 114.390 SOURCE3 6 4.0528
3420 ne-ne-s 85.550 115.950 SOURCE3 6 3.4604
3421 o -ne-o 76.910 124.090 SOURCE3 2 8.7534
3422 o -ne-pe 61.880 132.320 SOURCE3 11 23.9559
3423 o -ne-px 68.040 110.620 SOURCE3 1 0.0000
3424 o -ne-py 71.120 110.790 SOURCE3 4 1.6818
3425 o -ne-s 91.120 117.190 SOURCE3 2 0.0225
3426 o -ne-sx 80.740 108.920 SOURCE3 1 0.0000
3427 o -ne-sy 83.600 111.340 SOURCE3 1 0.0000
3428 p2-ne-pe 65.270 116.810 SOURCE3 1 0.0000
3429 p2-ne-px 62.490 128.350 SOURCE3 1 0.0000
3430 p2-ne-py 65.650 123.470 SOURCE3 1 0.0000
3431 p2-ne-sx 80.480 112.120 SOURCE3 1 0.0000
3432 p2-ne-sy 81.800 115.730 SOURCE3 1 0.0000
3433 pe-ne-s 83.520 115.730 SOURCE3 1 0.0000
3434 px-ne-s 78.540 131.840 SOURCE3 1 0.0000
3435 py-ne-s 86.300 116.180 SOURCE3 4 3.7135
3436 s -ne-s 109.960 120.870 SOURCE3 1 0.0000
3437 s -ne-sx 101.960 112.960 SOURCE3 1 0.0000
3438 s -ne-sy 102.420 119.630 SOURCE3 1 0.0000
3439 c1-nf-ca 63.220 137.740 SOURCE3 1 same_as_c1-ne-ca
3440 c1-nf-ch 66.000 140.000 SOURCE2 1 same_as_c1-ne-cg
3441 c2-nf-ca 66.690 118.670 SOURCE3 2 same_as_c2-ne-ca
3442 c2-nf-cf 67.330 118.170 SOURCE3 3 same_as_c2-ne-ce
3443 c2-nf-n2 74.560 113.310 SOURCE3 1 same_as_c2-ne-n2
3444 c2-nf-nf 69.170 110.860 SOURCE3 7 same_as_c2-ne-ne
3445 c2-nf-p2 63.870 134.030 SOURCE3 1 same_as_c2-ne-p2
3446 c2-nf-pf 62.610 120.520 SOURCE3 8 same_as_c2-ne-pe
3447 c2-nf-px 63.660 117.750 SOURCE3 5 same_as_c2-ne-px
3448 c2-nf-py 66.630 117.040 SOURCE3 3 same_as_c2-ne-py
3449 c2-nf-sx 77.140 111.980 SOURCE3 3 same_as_c2-ne-sx
3450 c2-nf-sy 79.580 114.810 SOURCE3 3 same_as_c2-ne-sy
3451 ca-nf-ce 65.450 122.300 SOURCE4 6 1.8938
3452 ca-nf-n2 70.020 113.110 SOURCE3 2 same_as_ca-ne-n2
3453 ca-nf-ne 69.660 115.190 SOURCE4 22 0.6536
3454 ca-nf-o 71.100 113.960 SOURCE3 3 same_as_ca-ne-o
3455 ca-nf-p2 65.650 118.090 SOURCE3 1 same_as_ca-ne-p2
3456 ca-nf-s 83.220 120.110 SOURCE3 1 same_as_ca-ne-s
3457 c -nf-c2 67.770 118.530 SOURCE3 3 same_as_c-ne-c2
3458 cf-nf-n2 71.160 111.190 SOURCE3 1 same_as_ce-ne-n2
3459 cf-nf-o 72.260 112.160 SOURCE3 1 same_as_ce-ne-o
3460 cf-nf-p2 66.250 117.020 SOURCE3 1 same_as_ce-ne-p2
3461 cf-nf-s 84.980 116.280 SOURCE3 1 same_as_ce-ne-s
3462 ch-nf-n1 71.710 120.200 SOURCE2 1 same_as_cg-ne-n1
3463 ch-nf-n2 73.160 113.390 SOURCE3 1 same_as_cg-ne-n2
3464 ch-nf-o 74.430 114.700 SOURCE2 1 same_as_cg-ne-o
3465 ch-nf-p2 66.960 119.570 SOURCE3 1 same_as_cg-ne-p2
3466 ch-nf-s 86.420 117.700 SOURCE3 1 same_as_cg-ne-s
3467 f -n -f 67.900 102.980 SOURCE3 1 0.0000
3468 n2-nf-n2 78.590 107.220 SOURCE3 1 same_as_n2-ne-n2
3469 n2-nf-nf 70.940 110.720 SOURCE3 9 same_as_n2-ne-ne
3470 n2-nf-o 78.090 114.100 SOURCE3 1 same_as_n2-ne-o
3471 n2-nf-p2 72.370 109.660 SOURCE3 1 same_as_n2-ne-p2
3472 n2-nf-pf 66.510 112.150 SOURCE3 7 same_as_n2-ne-pe
3473 n2-nf-px 65.740 115.970 SOURCE3 3 same_as_n2-ne-px
3474 n2-nf-py 69.010 114.600 SOURCE3 3 same_as_n2-ne-py
3475 n2-nf-s 90.200 115.900 SOURCE3 1 same_as_n2-ne-s
3476 n2-nf-sx 80.750 107.290 SOURCE3 1 same_as_n2-ne-sx
3477 n2-nf-sy 82.850 111.210 SOURCE3 1 same_as_n2-ne-sy
3478 nf-nf-o 72.280 110.450 SOURCE3 10 same_as_ne-ne-o
3479 nf-nf-p2 67.420 114.390 SOURCE3 6 same_as_ne-ne-p2
3480 nf-nf-s 85.550 115.950 SOURCE3 6 same_as_ne-ne-s
3481 o -nf-o 76.910 124.090 SOURCE3 2 same_as_o-ne-o
3482 o -nf-pf 61.880 132.320 SOURCE3 11 same_as_o-ne-pe
3483 o -nf-px 68.040 110.620 SOURCE3 1 same_as_o-ne-px
3484 o -nf-py 71.120 110.790 SOURCE3 4 same_as_o-ne-py
3485 o -nf-s 91.120 117.190 SOURCE3 2 same_as_o-ne-s
3486 o -nf-sx 80.740 108.920 SOURCE3 1 same_as_o-ne-sx
3487 o -nf-sy 83.600 111.340 SOURCE3 1 same_as_o-ne-sy
3488 p2-nf-pf 65.270 116.810 SOURCE3 1 same_as_p2-ne-pe
3489 p2-nf-px 62.490 128.350 SOURCE3 1 same_as_p2-ne-px
3490 p2-nf-py 65.650 123.470 SOURCE3 1 same_as_p2-ne-py
3491 p2-nf-sx 80.480 112.120 SOURCE3 1 same_as_p2-ne-sx
3492 p2-nf-sy 81.800 115.730 SOURCE3 1 same_as_p2-ne-sy
3493 pf-nf-s 83.520 115.730 SOURCE3 1 same_as_pe-ne-s
3494 px-nf-s 78.540 131.840 SOURCE3 1 same_as_px-ne-s
3495 py-nf-s 86.300 116.180 SOURCE3 4 same_as_py-ne-s
3496 s -nf-s 109.960 120.870 SOURCE3 1 same_as_s-ne-s
3497 s -nf-sx 101.960 112.960 SOURCE3 1 same_as_s-ne-sx
3498 s -nf-sy 102.420 119.630 SOURCE3 1 same_as_s-ne-sy
3499 br-nh-br 67.090 106.270 SOURCE3 1
3500 br-nh-ca 62.040 111.880 SOURCE3 1 0.0000
3501 br-nh-hn 42.110 101.560 SOURCE3 1 0.0000
3502 c1-nh-c1 68.330 116.980 SOURCE3 1 0.0000
3503 c1-nh-c2 66.360 122.710 SOURCE4 5 1.0077
3504 c1-nh-ca 66.220 122.360 SOURCE3 3 1.2016
3505 c1-nh-hn 49.550 117.300 SOURCE4 8 0.7120
3506 c2-nh-c2 65.540 124.500 SOURCE4 43 1.7515
3507 c2-nh-c3 63.170 123.710 SOURCE3 8 3.5348
3508 c2-nh-ca 64.590 127.340 SOURCE4 97 2.4321
3509 c2-nh-cc 64.990 125.770 SOURCE4 6 1.4868
3510 c2-nh-cd 64.840 126.330 SOURCE4 5 0.9167
3511 c2-nh-cx 63.080 124.440 SOURCE4 10 1.6817
3512 c2-nh-hn 49.620 114.890 SOURCE4 1000 1.4571
3513 c2-nh-n2 68.360 120.000 SOURCE4 33 1.1823
3514 c2-nh-n3 67.570 116.980 SOURCE4 14 1.4183
3515 c2-nh-no 66.090 125.630 SOURCE4 7 0.7554
3516 c2-nh-oh 69.450 112.510 SOURCE4 12 1.1687
3517 c2-nh-os 69.270 112.930 SOURCE4 6 0.3945
3518 c2-nh-sy 78.160 121.130 SOURCE4 10 0.5133
3519 c3-nh-c3 63.530 114.440 SOURCE4 523 2.1428
3520 c3-nh-ca 64.560 117.770 SOURCE3 8 1.7521
3521 c3-nh-cc 63.650 121.180 SOURCE3 1 0.0000
3522 c3-nh-cd 64.170 119.220 SOURCE4 162 2.4515
3523 c3-nh-cf 63.620 119.920 SOURCE4 20 1.8571
3524 c3-nh-cz 63.010 125.510 SOURCE4 12 0.5177
3525 c3-nh-hn 46.460 114.950 SOURCE3 19 2.4787
3526 c3-nh-n2 67.890 112.350 SOURCE3 9 4.0058
3527 c3-nh-n 67.100 111.710 SOURCE4 6 2.4251
3528 c3-nh-na 66.920 112.430 SOURCE4 8 1.4219
3529 c3-nh-p2 60.930 123.350 SOURCE3 1 0.0000
3530 c3-nh-sy 78.350 116.120 SOURCE4 13 1.2830
3531 ca-nh-ca 64.340 127.460 SOURCE3 2 0.0002
3532 ca-nh-cc 63.730 129.910 SOURCE4 29 1.3269
3533 ca-nh-cd 63.880 129.310 SOURCE4 9 1.5610
3534 ca-nh-cl 62.010 113.150 SOURCE3 1 0.0000
3535 ca-nh-cx 63.110 123.630 SOURCE4 36 0.5899
3536 ca-nh-f 67.900 106.090 SOURCE3 3 1.0660
3537 ca-nh-hn 49.080 116.130 SOURCE4 1780 1.2853
3538 ca-nh-i 55.550 117.830 SOURCE3 1 0.0000
3539 ca-nh-n1 69.370 117.130 HF/6-31G* 1
3540 ca-nh-n2 67.820 121.110 SOURCE4 19 0.9700
3541 ca-nh-n3 68.180 114.210 SOURCE3 6 2.2412
3542 ca-nh-n4 68.560 108.940 SOURCE3 5 0.6562
3543 ca-nh-n 68.070 116.150 SOURCE4 12 0.8135
3544 ca-nh-na 68.580 114.540 SOURCE3 8 0.7807
3545 ca-nh-nh 68.490 114.870 SOURCE3 6 2.1432
3546 ca-nh-no 69.190 113.920 SOURCE3 4 2.9561
3547 ca-nh-o 69.640 121.920 SOURCE3 2 3.9630
3548 ca-nh-oh 69.150 112.800 SOURCE3 1 0.0000
3549 ca-nh-os 69.930 110.170 SOURCE3 3 0.6448
3550 ca-nh-p2 61.620 125.270 SOURCE3 8 5.1798
3551 ca-nh-p3 60.110 125.700 SOURCE3 3 5.7796
3552 ca-nh-p4 61.180 124.010 SOURCE3 3 2.5810
3553 ca-nh-p5 61.760 125.610 SOURCE3 3 0.5287
3554 ca-nh-s4 78.630 115.620 SOURCE3 3 0.3434
3555 ca-nh-s6 77.920 123.530 SOURCE4 33 2.0385
3556 ca-nh-s 75.150 122.540 SOURCE3 3 2.7001
3557 ca-nh-sh 78.190 121.410 SOURCE3 1 0.0000
3558 ca-nh-ss 78.160 121.500 SOURCE3 3 2.6255
3559 ca-nh-sy 76.750 125.260 SOURCE4 41 1.7517
3560 cc-nh-cx 63.320 122.820 SOURCE4 42 1.1841
3561 cc-nh-hn 48.860 117.160 SOURCE3 11 2.6137
3562 cc-nh-n2 68.230 119.660 SOURCE4 5 1.3903
3563 cc-nh-sy 77.480 122.910 SOURCE4 23 1.2029
3564 cd-nh-cx 62.500 126.090 SOURCE4 16 2.3269
3565 cd-nh-hn 48.860 117.160 SOURCE3 11 2.6137
3566 ce-nh-hn 48.340 115.620 SOURCE4 187 1.0421
3567 ce-nh-o 66.820 129.430 SOURCE3 1 0.0000
3568 ce-nh-sy 80.450 112.970 SOURCE4 7 1.0636
3569 cf-nh-hn 48.620 115.620 SOURCE4 16 1.3549
3570 cf-nh-o 67.070 129.430 SOURCE3 1 same_as_ce-nh-o
3571 cl-nh-cl 62.930 106.600 SOURCE3 1
3572 cl-nh-hn 43.080 104.140 SOURCE3 1 0.0000
3573 cx-nh-cx 86.530 62.020 SOURCE4 45 0.6189
3574 cx-nh-hn 45.790 118.890 SOURCE4 8 0.1391
3575 cz-nh-hn 48.790 121.240 SOURCE4 40 0.5682
3576 f -nh-f 66.930 101.700 SOURCE3 1 0.0000
3577 f -nh-hn 49.800 101.230 SOURCE3 1 0.0000
3578 hn-nh-hn 40.050 114.850 SOURCE4 1108 2.0811
3579 hn-nh-i 36.550 107.570 SOURCE3 1 0.0000
3580 hn-nh-n1 52.310 110.570 HF/6-31G* 1
3581 hn-nh-n2 50.080 118.220 SOURCE4 75 2.3319
3582 hn-nh-n3 50.050 109.120 SOURCE3 5 2.3680
3583 hn-nh-n4 49.690 104.400 SOURCE3 3 0.5056
3584 hn-nh-n 50.890 107.960 SOURCE4 16 1.2025
3585 hn-nh-na 50.950 107.910 SOURCE3 26 1.5528
3586 hn-nh-nh 50.320 110.640 SOURCE4 8 1.3390
3587 hn-nh-no 50.990 109.930 SOURCE4 7 0.2027
3588 hn-nh-o 52.990 116.450 SOURCE3 2 0.6063
3589 hn-nh-oh 51.130 106.550 SOURCE4 8 0.4590
3590 hn-nh-os 51.510 104.760 SOURCE3 3 0.4883
3591 hn-nh-p2 42.970 118.180 SOURCE3 21 3.6927
3592 hn-nh-p3 41.930 116.190 SOURCE3 3 3.0539
3593 hn-nh-p4 43.250 112.600 SOURCE3 3 0.8237
3594 hn-nh-p5 43.730 115.260 SOURCE3 3 0.9168
3595 hn-nh-s4 54.500 107.480 SOURCE3 3 1.3960
3596 hn-nh-s 51.650 114.370 SOURCE3 1 0.0000
3597 hn-nh-s6 55.730 109.980 SOURCE4 29 0.7478
3598 hn-nh-sh 54.760 112.250 SOURCE3 1 0.0000
3599 hn-nh-ss 54.360 113.890 SOURCE3 3 1.4030
3600 hn-nh-sy 54.780 111.230 SOURCE4 62 1.1413
3601 i -nh-i 59.800 115.820 SOURCE3 1
3602 n1-nh-n1 75.130 106.710 HF/6-31G* 1
3603 n2-nh-n2 70.760 117.500 SOURCE3 2 1.1907
3604 n2-nh-n3 69.630 115.540 SOURCE3 1 0.0000
3605 n2-nh-o 70.400 126.060 SOURCE3 1 0.0000
3606 n3-nh-n3 69.520 110.980 SOURCE3 1 0.0000
3607 n4-nh-n4 68.150 108.360 SOURCE3 1 0.0000
3608 na-nh-na 70.140 112.010 SOURCE3 1 0.0000
3609 hn-n -hn 39.730 117.850 SOURCE3 15 2.3694
3610 nh-nh-nh 70.070 112.230 SOURCE3 1 0.0000
3611 hn-n -i 36.080 117.240 SOURCE3 2 0.4435
3612 hn-n -n2 49.620 118.330 SOURCE3 5 2.2377
3613 hn-n -n3 48.690 117.220 SOURCE4 37 1.3737
3614 hn-n -n4 48.900 112.680 SOURCE3 3 1.9746
3615 hn-n -n 50.140 113.120 SOURCE3 7 3.2954
3616 hn-n -na 50.400 113.550 SOURCE3 8 1.9324
3617 hn-n -nc 50.760 115.240 SOURCE4 10 0.4966
3618 hn-n -nh 49.740 113.130 SOURCE4 12 1.2125
3619 hn-n -no 48.710 110.110 SOURCE3 1 0.0000
3620 hn-n -o 53.830 116.320 SOURCE3 2 0.0175
3621 n -nh-o 72.070 115.630 SOURCE3 1
3622 hn-n -oh 50.330 110.710 SOURCE4 46 1.1278
3623 no-nh-no 72.070 108.550 SOURCE3 1 0.0000
3624 hn-n -os 50.520 109.820 SOURCE4 12 0.6996
3625 hn-n -p2 41.490 118.050 SOURCE3 7 3.0564
3626 hn-n -p3 40.240 119.630 SOURCE3 2 0.0000
3627 hn-n -p4 41.880 115.710 SOURCE3 1 0.0000
3628 hn-n -p5 43.060 113.200 SOURCE4 6 1.0341
3629 hn-n -s4 52.120 112.460 SOURCE3 1 0.0000
3630 hn-n -s 52.060 114.920 SOURCE3 2 0.0260
3631 hn-n -s6 54.500 112.180 SOURCE4 6 0.6101
3632 hn-n -sh 53.400 114.910 SOURCE3 1 0.0000
3633 hn-n -ss 53.620 115.600 SOURCE3 3 0.6414
3634 hn-n -sy 54.450 112.340 SOURCE4 38 0.6039
3635 oh-nh-oh 72.150 106.270 SOURCE3 1
3636 o -nh-o 72.240 128.060 SOURCE3 1
3637 os-nh-os 72.410 105.270 SOURCE3 1
3638 p2-nh-p2 61.230 127.330 SOURCE3 2 2.7857
3639 p3-nh-p3 59.950 125.080 SOURCE3 1
3640 p5-nh-p5 65.370 112.760 SOURCE3 1
3641 s4-nh-s4 100.210 112.390 SOURCE3 1
3642 s6-nh-s6 99.870 120.270 SOURCE3 1
3643 sh-nh-sh 99.730 119.000 SOURCE3 1
3644 s -nh-s 95.590 118.730 SOURCE3 1 0.0000
3645 ss-nh-ss 99.620 119.250 SOURCE3 1
3646 i -n -i 60.660 118.200 SOURCE3 1 0.0000
3647 n2-n -n2 70.160 116.890 SOURCE3 1 0.0000
3648 n3-n -n3 68.020 117.940 SOURCE3 1 0.0000
3649 n4-n -n4 68.420 112.690 SOURCE3 1 0.0000
3650 na-n -na 69.610 117.380 SOURCE3 1 0.0000
3651 nc-n -nc 71.080 116.410 SOURCE3 1 0.0000
3652 nc-n -p2 63.760 117.210 SOURCE3 1
3653 nc-n -pc 63.550 117.210 SOURCE3 1 0.0000
3654 nd-n -nd 70.860 116.410 SOURCE3 1 same_as_nc-n-nc
3655 nd-n -p2 63.720 117.210 SOURCE3 1 same_as_nc-n-p2
3656 nd-n -pd 63.510 117.210 SOURCE3 1 same_as_nc-n-pc
3657 nh-n -nh 69.100 115.180 SOURCE3 1 0.0000
3658 n -n -n 69.890 114.620 SOURCE3 1 0.0000
3659 no-n -no 68.520 108.660 SOURCE3 1 0.0000
3660 br-no-o 58.480 113.190 SOURCE3 2 0.0000
3661 c1-no-o 71.340 116.630 SOURCE3 6 0.0000
3662 c2-no-o 69.870 116.870 SOURCE3 8 0.4200
3663 c3-no-o 66.960 116.560 SOURCE3 6 0.3959
3664 ca-no-o 68.740 118.100 SOURCE3 10 1.1524
3665 cc-no-o 70.340 117.520 SOURCE4 198 0.6255
3666 cl-no-o 61.610 115.080 SOURCE3 2 0.0000
3667 c -no-o 67.100 115.260 SOURCE3 1
3668 hn-no-o 55.310 115.490 SOURCE3 2 0.0000
3669 oh-n -oh 72.050 107.260 SOURCE3 1 0.0000
3670 i -no-o 54.600 116.310 SOURCE3 2 0.0000
3671 n1-no-o 73.780 115.000 HF/6-31G* 1
3672 n2-no-o 65.790 115.100 SOURCE2 2 2.4000
3673 n3-no-o 72.010 115.560 SOURCE3 6 0.6427
3674 n4-no-o 72.870 109.000 SOURCE3 2 0.0000
3675 na-no-o 72.240 115.490 SOURCE3 18 0.5640
3676 nh-no-o 74.080 115.710 SOURCE3 8 0.4811
3677 n -no-o 71.670 115.410 SOURCE3 8 0.3748
3678 no-no-o 59.920 112.380 SOURCE3 4 0.0000
3679 o -n -o 73.390 128.610 SOURCE3 3 1.0626
3680 o -no-o 77.150 125.130 SOURCE4 461 0.7605
3681 o -no-oh 74.090 114.700 SOURCE3 2 0.0000
3682 o -no-os 73.710 114.010 SOURCE3 8 0.9778
3683 o -no-p2 64.840 117.380 SOURCE3 20 0.8083
3684 o -no-p3 61.420 116.780 SOURCE3 6 0.4929
3685 o -no-p4 60.600 116.640 SOURCE3 6 0.0089
3686 o -no-p5 61.770 116.690 SOURCE3 8 0.4507
3687 o -no-s4 72.320 114.490 SOURCE3 6 0.5674
3688 o -no-s6 73.140 114.390 SOURCE3 6 0.8311
3689 o -no-s 81.060 119.810 SOURCE3 4 0.0042
3690 o -no-sh 79.650 116.100 SOURCE3 2 0.0000
3691 o -no-ss 78.810 115.580 SOURCE3 6 0.5860
3692 os-n -os 72.280 106.530 SOURCE3 1 0.0000
3693 p2-n -p2 61.200 119.620 SOURCE3 1
3694 p3-n -p3 62.850 108.730 SOURCE3 3 0.2591
3695 p4-n -p4 64.210 108.550 SOURCE3 1
3696 p5-n -p5 67.920 99.990 SOURCE3 1
3697 pc-n -pc 60.950 119.620 SOURCE3 1 0.0000
3698 pd-n -pd 60.950 119.620 SOURCE3 1 same_as_pc-n-pc
3699 s4-n -s4 97.760 113.750 SOURCE3 1 0.0000
3700 s6-n -s6 99.030 119.680 SOURCE3 1 0.0000
3701 sh-n -sh 98.560 119.030 SOURCE3 1 0.0000
3702 s -n -s 93.680 126.000 SOURCE3 1
3703 ss-n -ss 99.420 118.490 SOURCE3 1 0.0000
3704 br-oh-ho 42.150 101.600 SOURCE3 1 0.0000
3705 c1-oh-ho 50.200 108.760 SOURCE3 1 0.0000
3706 c2-oh-ho 49.910 108.980 SOURCE3 6 2.2379
3707 c3-oh-ho 47.090 108.160 SOURCE3 42 1.3034
3708 ca-oh-ho 48.850 109.470 SOURCE3 7 1.0405
3709 cc-oh-ho 50.060 106.970 SOURCE4 63 1.4230
3710 cd-oh-ho 49.840 107.160 SOURCE4 54 1.4035
3711 ce-oh-ho 49.700 106.840 SOURCE4 23 1.5653
3712 cf-oh-ho 50.070 107.190 SOURCE4 11 0.9954
3713 c -oh-ho 51.190 107.370 SOURCE3 34 1.6830
3714 cl-oh-ho 43.560 102.400 SOURCE2 1 0.0000
3715 cx-oh-ho 49.640 106.170 SOURCE3 3 0.0644
3716 cy-oh-ho 47.620 107.320 SOURCE4 5 0.4955
3717 f -oh-ho 48.470 96.800 SOURCE2 1 0.0000
3718 ho-oh-ho 41.930 104.800 SOURCE2 1 0.0000
3719 ho-oh-i 35.670 107.980 SOURCE3 2 0.0000
3720 ho-oh-n1 52.550 107.810 HF/6-31G* 1
3721 ho-oh-n2 50.570 102.740 SOURCE3 9 2.1286
3722 ho-oh-n3 50.610 102.330 SOURCE3 5 1.2591
3723 ho-oh-n4 49.440 106.630 SOURCE3 3 0.2770
3724 ho-oh-n 50.460 101.030 SOURCE3 6 1.4086
3725 ho-oh-na 50.240 103.710 SOURCE3 9 1.2590
3726 ho-oh-nh 49.970 102.420 SOURCE4 15 0.6819
3727 ho-oh-no 50.310 102.170 SOURCE3 1 0.0000
3728 ho-oh-o 47.260 100.870 SOURCE3 1
3729 ho-oh-oh 49.340 98.720 SOURCE3 2 0.0000
3730 ho-oh-os 49.580 99.690 SOURCE4 18 0.3384
3731 ho-oh-p2 44.140 109.450 SOURCE3 8 3.3491
3732 ho-oh-p3 42.540 110.640 SOURCE3 3 0.5191
3733 ho-oh-p4 43.670 110.190 SOURCE3 4 0.2372
3734 ho-oh-p5 44.150 110.140 SOURCE3 92 3.8033
3735 ho-oh-py 44.390 110.730 SOURCE3 79 1.7835
3736 ho-oh-s4 54.130 106.760 SOURCE4 9 0.4035
3737 ho-oh-s 51.720 100.150 SOURCE3 2 0.0000
3738 ho-oh-s6 57.540 109.200 SOURCE3 13 0.1856
3739 ho-oh-sh 54.390 106.240 SOURCE3 2 0.0661
3740 ho-oh-ss 54.540 107.060 SOURCE3 4 0.9967
3741 ho-oh-sy 55.940 106.410 SOURCE4 33 0.3729
3742 br-os-br 65.080 110.630 SOURCE3 1 0.0000
3743 c1-os-c1 66.990 115.020 SOURCE3 1 0.0000
3744 c1-os-c3 64.470 113.390 SOURCE3 1 0.0000
3745 c2-os-c2 65.950 113.140 SOURCE3 6 2.1932
3746 c2-os-c3 64.210 112.090 SOURCE3 7 4.1809
3747 c2-os-ca 65.430 113.590 SOURCE3 1 0.0000
3748 c2-os-n2 64.910 118.130 SOURCE3 1 0.0000
3749 c2-os-na 68.210 103.850 SOURCE3 4 0.6297
3750 c2-os-os 68.350 102.770 SOURCE3 1 0.0000
3751 c2-os-p5 61.090 126.370 SOURCE4 7 1.7939
3752 c2-os-ss 79.830 108.130 SOURCE3 1 0.0000
3753 c3-os-c3 62.390 112.450 SOURCE4 1293 1.6468
3754 c3-os-ca 62.270 117.970 SOURCE4 2495 1.4576
3755 c3-os-cc 62.430 117.580 SOURCE4 118 1.0660
3756 c3-os-cd 62.560 117.110 SOURCE4 130 1.0230
3757 c3-os-ce 62.850 115.700 SOURCE4 31 2.2296
3758 c3-os-cf 62.540 117.850 SOURCE4 6 1.2514
3759 c3-os-cl 60.430 110.500 SOURCE2 1 0.0000
3760 c3-os-cy 61.670 115.650 SOURCE4 5 0.2390
3761 c3-os-i 54.880 113.700 SOURCE3 1 0.0000
3762 c3-os-n1 66.310 113.500 HF/6-31G* 1
3763 c3-os-n2 65.920 108.120 SOURCE3 7 0.3048
3764 c3-os-n3 64.520 110.280 SOURCE4 14 1.9026
3765 c3-os-n4 64.880 110.500 SOURCE3 3 0.5426
3766 c3-os-n 65.400 109.520 SOURCE4 14 0.6827
3767 c3-os-na 64.540 109.910 SOURCE3 9 1.8268
3768 c3-os-nc 64.800 112.730 SOURCE3 2 1.0358
3769 c3-os-nd 64.800 112.730 SOURCE3 2 same_as_c3-os-nc
3770 c3-os-nh 65.220 109.690 SOURCE4 8 0.1662
3771 c3-os-no 63.890 113.800 SOURCE4 42 0.2726
3772 c3-os-o 65.620 103.000 SOURCE3 1 0.0000
3773 c3-os-oh 65.240 107.970 SOURCE4 11 0.4333
3774 c3-os-os 65.890 105.010 SOURCE3 7 0.6328
3775 c3-os-p2 63.400 115.470 SOURCE3 8 2.6374
3776 c3-os-p3 60.450 115.970 SOURCE3 3 0.3597
3777 c3-os-p4 61.300 117.480 SOURCE3 4 0.3850
3778 c3-os-p5 62.000 118.000 SOURCE3 31 1.2882
3779 c3-os-py 61.690 117.800 SOURCE3 16 0.9654
3780 c3-os-s4 77.610 111.500 SOURCE3 6 1.4240
3781 c3-os-s6 80.000 115.790 SOURCE4 60 1.2588
3782 c3-os-s 75.020 109.550 SOURCE3 1 0.0000
3783 c3-os-sh 78.050 112.820 SOURCE3 1 0.0000
3784 c3-os-ss 76.870 113.190 SOURCE3 3 0.2455
3785 ca-os-ca 63.310 119.950 SOURCE4 107 1.6535
3786 ca-os-cc 67.320 106.320 SOURCE4 56 2.1614
3787 ca-os-cd 66.250 109.770 SOURCE3 6 5.0326
3788 ca-os-n3 65.390 112.190 SOURCE3 1 0.0000
3789 ca-os-na 66.470 108.240 SOURCE3 1 0.0000
3790 ca-os-nc 66.090 113.680 SOURCE3 2
3791 ca-os-nd 66.090 113.680 SOURCE3 2
3792 ca-os-p5 61.600 123.420 SOURCE4 54 1.1358
3793 ca-os-s6 80.940 116.970 SOURCE4 15 0.9514
3794 c -os-c2 64.910 118.020 SOURCE4 7 0.3666
3795 c -os-c3 63.630 115.140 SOURCE3 17 1.8967
3796 c -os-c 64.540 120.640 SOURCE4 7 1.5114
3797 c -os-ca 63.750 120.870 SOURCE4 257 1.7209
3798 c -os-cc 64.150 119.620 SOURCE3 5 6.0675
3799 cc-os-cc 67.250 106.760 SOURCE4 192 0.6652
3800 cc-os-cd 63.800 118.620 SOURCE4 14 1.9764
3801 c -os-cd 64.150 119.620 SOURCE3 5 6.0675
3802 cc-os-na 65.510 111.660 SOURCE3 28 4.1343
3803 cc-os-nc 68.120 107.230 SOURCE3 6 2.7507
3804 cc-os-os 66.270 108.470 SOURCE3 2 0.0000
3805 cc-os-ss 75.750 119.590 SOURCE3 1 0.0000
3806 c -os-cy 71.750 91.100 SOURCE3 2 0.0155
3807 cd-os-cd 67.350 106.450 SOURCE4 60 0.9115
3808 cd-os-na 65.510 111.660 SOURCE3 28 4.1343
3809 cd-os-nd 68.120 107.230 SOURCE3 6 2.7507
3810 cd-os-os 66.270 108.470 SOURCE3 2 same_as_cc-os-os
3811 cd-os-ss 75.750 119.590 SOURCE3 1 same_as_cc-os-ss
3812 cl-os-cl 60.450 110.760 SOURCE3 2 0.0000
3813 c -os-n2 66.950 112.080 SOURCE4 6 0.1154
3814 c -os-n 66.830 112.100 SOURCE4 6 0.6163
3815 c -os-oh 66.500 110.500 SOURCE3 1 0.0000
3816 c -os-os 66.250 110.280 SOURCE4 10 1.3612
3817 c -os-p5 62.330 122.100 SOURCE4 5 0.5870
3818 c -os-sy 78.280 113.490 SOURCE3 1 0.0000
3819 cx-os-cx 85.270 61.820 SOURCE4 107 0.1793
3820 cx-os-n 88.980 59.990 SOURCE3 1 0.0000
3821 cx-os-os 90.380 56.520 SOURCE3 2 0.0000
3822 cy-os-cy 68.810 93.400 SOURCE2 2 1.4000
3823 f -os-f 63.940 103.300 SOURCE2 1 0.0000
3824 f -os-os 63.940 109.500 SOURCE2 1 0.0000
3825 i -os-i 58.060 115.670 SOURCE3 1 0.0000
3826 n1-os-n1 70.280 117.790 HF/6-31G* 1
3827 n2-os-n2 68.760 106.830 SOURCE3 1 0.0000
3828 n2-os-s6 84.320 111.300 SOURCE4 7 0.5651
3829 n3-os-n3 67.760 104.880 SOURCE3 1 0.0000
3830 n4-os-n4 65.660 114.680 SOURCE3 1 0.0000
3831 na-os-na 66.100 109.590 SOURCE3 1 0.0000
3832 na-os-ss 81.940 104.340 SOURCE3 1 0.0000
3833 nc-os-nc 68.170 110.400 SOURCE2 1 0.0000
3834 nc-os-ss 80.210 110.970 SOURCE3 1 0.0000
3835 nd-os-nd 68.170 110.400 SOURCE2 1 same_as_nc-os-nc
3836 nd-os-ss 80.210 110.970 SOURCE3 1 same_as_nc-os-ss
3837 nh-os-nh 67.810 108.290 SOURCE3 1 0.0000
3838 n -os-n 68.080 108.310 SOURCE3 1 0.0000
3839 no-os-no 66.400 111.860 SOURCE3 1 0.0000
3840 n -os-s6 83.370 113.620 SOURCE4 5 0.0928
3841 o -os-o 62.760 114.680 SOURCE3 1 0.0000
3842 p2-os-p2 64.670 120.020 SOURCE3 1 0.0000
3843 p2-os-p5 67.590 107.860 SOURCE3 1 0.0000
3844 p3-os-p3 60.040 121.220 SOURCE3 1 0.0000
3845 p3-os-py 65.620 105.580 SOURCE3 1 0.0000
3846 p5-os-p5 61.920 126.250 SOURCE3 1 0.0000
3847 s4-os-s4 99.450 111.630 SOURCE3 1 0.0000
3848 s6-os-s6 103.740 119.070 SOURCE3 2 0.4318
3849 sh-os-sh 97.950 118.950 SOURCE3 1 0.0000
3850 s -os-s 91.270 118.080 SOURCE3 1 0.0000
3851 ss-os-ss 97.420 115.640 SOURCE3 1 0.0000
3852 br-p2-br 65.020 108.600 SOURCE3 1
3853 br-p2-c2 63.020 102.320 SOURCE3 2 0.0146
3854 br-p2-n2 64.590 103.330 SOURCE3 1 0.0000
3855 br-p2-o 63.020 110.870 SOURCE3 1 0.0000
3856 br-p2-p2 63.350 115.460 SOURCE3 4 7.8622
3857 br-p2-s 82.100 110.520 SOURCE3 1 0.0000
3858 c1-p2-c1 62.650 99.040 SOURCE3 1
3859 c1-p2-c2 63.650 101.290 SOURCE3 1
3860 c1-p2-n2 66.100 101.790 SOURCE3 1
3861 c1-p2-o 66.040 107.620 SOURCE3 1
3862 c1-p2-p2 67.310 99.540 SOURCE3 1
3863 c1-p2-s 82.930 105.900 SOURCE3 1
3864 c2-p2-c2 64.650 104.500 SOURCE3 1
3865 c2-p2-c3 61.690 101.900 SOURCE3 4 0.1132
3866 c2-p2-ca 61.990 101.950 SOURCE3 1
3867 c2-p2-cl 61.200 102.720 SOURCE3 2 0.0000
3868 c2-p2-f 66.480 103.470 SOURCE3 2 0.0136
3869 c2-p2-hp 48.160 97.190 SOURCE3 3 0.0216
3870 c2-p2-i 54.100 101.940 SOURCE3 2 0.0368
3871 c2-p2-n2 69.040 99.880 SOURCE3 1
3872 c2-p2-n3 67.110 101.800 SOURCE3 1
3873 c2-p2-n4 62.450 98.260 SOURCE3 6 0.1522
3874 c2-p2-n 65.340 103.280 SOURCE3 4 3.3113
3875 c2-p2-na 64.790 103.990 SOURCE3 8 1.6834
3876 c2-p2-nh 65.840 105.170 SOURCE3 8 0.8263
3877 c2-p2-no 66.990 97.970 SOURCE3 3 0.4175
3878 c2-p2-o 66.350 115.160 SOURCE3 1
3879 c2-p2-oh 67.930 102.890 SOURCE3 3 0.8191
3880 c2-p2-os 69.280 102.120 SOURCE3 4 0.8783
3881 c2-p2-p2 69.100 99.560 SOURCE3 1
3882 c2-p2-p3 60.750 99.270 SOURCE3 4 1.1590
3883 c2-p2-p4 60.850 96.940 SOURCE3 1
3884 c2-p2-p5 60.620 97.610 SOURCE3 1
3885 c2-p2-s4 77.420 95.150 SOURCE3 1
3886 c2-p2-s6 77.560 95.510 SOURCE3 1
3887 c2-p2-s 85.340 105.530 SOURCE3 1
3888 c2-p2-sh 81.290 101.490 SOURCE3 3 0.0057
3889 c2-p2-ss 81.300 101.810 SOURCE3 4 0.5883
3890 c3-p2-c3 59.710 99.300 SOURCE3 1
3891 c3-p2-n2 64.420 100.820 SOURCE3 1 0.0000
3892 c3-p2-o 64.090 106.720 SOURCE3 1 0.0000
3893 c3-p2-os 65.020 101.340 SOURCE3 1 0.0000
3894 c3-p2-p2 65.390 100.480 SOURCE3 1 0.0000
3895 c3-p2-s 80.980 105.680 SOURCE3 1 0.0000
3896 ca-p2-ca 60.070 99.700 SOURCE3 1
3897 ca-p2-n2 64.770 100.820 SOURCE3 1
3898 ca-p2-n 66.610 89.970 SOURCE3 1
3899 ca-p2-na 66.630 89.210 SOURCE3 1
3900 ca-p2-o 64.430 106.880 SOURCE3 1
3901 ca-p2-s 80.490 107.930 SOURCE3 1
3902 c -p2-c2 62.160 97.300 SOURCE3 1
3903 c -p2-c 61.190 90.100 SOURCE3 1
3904 ce-p2-o 64.940 107.440 SOURCE3 1
3905 ce-p2-s 82.030 105.540 SOURCE3 1
3906 cf-p2-o 64.940 107.440 SOURCE3 1 same_as_ce-p2-o
3907 cf-p2-s 82.030 105.540 SOURCE3 1 same_as_ce-p2-s
3908 cl-p2-cl 59.120 108.700 SOURCE3 1
3909 cl-p2-n2 63.020 103.380 SOURCE3 1 0.0000
3910 cl-p2-o 61.870 110.570 SOURCE3 1 0.0000
3911 cl-p2-p2 64.880 103.110 SOURCE3 1 0.0000
3912 cl-p2-s 79.650 110.110 SOURCE3 1 0.0000
3913 f -p2-f 67.450 107.100 SOURCE3 1
3914 f -p2-n2 69.660 103.570 SOURCE3 1 0.0000
3915 f -p2-o 70.010 110.610 SOURCE3 1 0.0000
3916 f -p2-p2 68.870 103.480 SOURCE3 1 0.0000
3917 f -p2-s 83.240 114.710 SOURCE3 2 5.2794
3918 hp-p2-hp 36.510 98.760 SOURCE3 1
3919 hp-p2-n1 49.670 95.180 SOURCE3 2 1.5708
3920 hp-p2-n2 51.270 95.540 SOURCE3 19 4.7352
3921 hp-p2-ne 51.040 100.100 SOURCE3 14 6.1290
3922 hp-p2-nf 51.040 100.100 SOURCE3 14 same_as_hp-p2-ne
3923 hp-p2-o 51.210 105.580 SOURCE3 1 0.0000
3924 hp-p2-p2 48.180 101.880 SOURCE3 27 12.9535
3925 hp-p2-p4 41.290 94.510 SOURCE3 1 0.0000
3926 hp-p2-p5 42.510 89.070 SOURCE3 1 0.0000
3927 hp-p2-pe 47.430 97.250 SOURCE3 16 8.8916
3928 hp-p2-pf 47.430 97.250 SOURCE3 16 same_as_hp-p2-pe
3929 hp-p2-s4 53.260 89.990 SOURCE3 1 0.0000
3930 hp-p2-s 61.200 102.520 SOURCE3 1 0.0000
3931 hp-p2-s6 54.080 88.130 SOURCE3 1 0.0000
3932 i -p2-i 57.140 104.160 SOURCE3 1
3933 i -p2-n2 55.340 101.770 SOURCE3 1 0.0000
3934 i -p2-o 53.280 109.510 SOURCE3 1 0.0000
3935 i -p2-p2 58.360 102.630 SOURCE3 1 0.0000
3936 i -p2-s 71.170 110.600 SOURCE3 1 0.0000
3937 n1-p2-n1 74.350 86.220 HF/6-31G* 1
3938 n2-p2-n2 72.910 98.000 SOURCE3 1
3939 n2-p2-n3 70.540 100.420 SOURCE3 1
3940 n2-p2-n4 66.370 93.420 SOURCE3 1 0.0000
3941 n2-p2-na 68.130 102.030 SOURCE3 1 0.0000
3942 n2-p2-nh 69.830 101.870 SOURCE3 2 0.8491
3943 n2-p2-no 69.740 98.120 SOURCE3 1 0.0000
3944 n2-p2-o 69.560 115.340 SOURCE3 1
3945 n2-p2-oh 68.760 109.720 SOURCE3 1 0.0000
3946 n2-p2-os 72.480 102.290 SOURCE3 1 0.0000
3947 n2-p2-p3 62.580 99.510 SOURCE3 1 0.0000
3948 n2-p2-p4 61.230 101.730 SOURCE3 1
3949 n2-p2-p5 63.780 93.680 SOURCE3 1
3950 n2-p2-s4 78.670 97.830 SOURCE3 1
3951 n2-p2-s6 78.860 98.140 SOURCE3 1
3952 n2-p2-s 85.870 112.940 SOURCE3 1
3953 n2-p2-sh 84.460 100.820 SOURCE3 1 0.0000
3954 n2-p2-ss 84.230 101.760 SOURCE3 1 0.0000
3955 n3-p2-n3 67.280 106.300 SOURCE3 1
3956 n3-p2-o 70.570 106.830 SOURCE3 1
3957 n3-p2-p2 70.440 100.580 SOURCE3 1
3958 n3-p2-s 87.340 105.750 SOURCE3 1
3959 n4-p2-n4 63.300 88.800 SOURCE3 1
3960 n4-p2-o 65.000 101.360 SOURCE3 1 0.0000
3961 n4-p2-p2 66.570 96.530 SOURCE3 1 0.0000
3962 n4-p2-s 81.040 104.980 SOURCE3 1 0.0000
3963 na-p2-na 64.300 106.100 SOURCE3 1
3964 na-p2-o 68.270 107.460 SOURCE3 1 0.0000
3965 na-p2-s 84.570 108.150 SOURCE3 1 0.0000
3966 ne-p2-o 73.070 107.710 SOURCE3 1
3967 ne-p2-s 89.700 105.500 SOURCE3 1
3968 nf-p2-o 73.070 107.710 SOURCE3 1 same_as_ne-p2-o
3969 nf-p2-s 89.700 105.500 SOURCE3 1 same_as_ne-p2-s
3970 nh-p2-nh 67.650 104.000 SOURCE3 1
3971 nh-p2-o 69.920 108.110 SOURCE3 2 0.6773
3972 nh-p2-p2 67.910 107.730 SOURCE3 3 3.1678
3973 nh-p2-s 85.580 109.620 SOURCE3 2 1.7725
3974 n -p2-n2 69.610 98.850 SOURCE3 1 0.0000
3975 n -p2-o 69.470 105.080 SOURCE3 1 0.0000
3976 no-p2-no 67.260 98.200 SOURCE3 1
3977 no-p2-o 69.400 104.870 SOURCE3 1 0.0000
3978 no-p2-p2 66.610 108.570 SOURCE3 3 8.2121
3979 no-p2-s 84.470 109.060 SOURCE3 2 5.4074
3980 n -p2-p2 68.780 102.120 SOURCE3 1 0.0000
3981 n -p2-s 83.340 112.340 SOURCE3 1 0.0000
3982 oh-p2-oh 71.860 100.100 SOURCE3 1
3983 oh-p2-p2 69.090 107.820 SOURCE3 2 2.6708
3984 oh-p2-s 87.090 109.750 SOURCE3 1 0.0000
3985 o -p2-o 70.950 119.960 SOURCE3 1
3986 o -p2-oh 70.850 110.460 SOURCE3 1 0.0000
3987 o -p2-os 72.860 108.810 SOURCE3 1 0.0000
3988 o -p2-p2 68.910 114.230 SOURCE3 1
3989 o -p2-p3 61.190 106.690 SOURCE3 1 0.0000
3990 o -p2-p4 61.150 104.370 SOURCE3 1
3991 o -p2-p5 61.090 104.490 SOURCE3 1
3992 o -p2-pe 59.000 145.960 SOURCE3 1
3993 o -p2-pf 59.000 145.960 SOURCE3 1 same_as_o-p2-pe
3994 o -p2-s4 76.220 106.590 SOURCE3 1
3995 o -p2-s6 77.110 105.040 SOURCE3 1
3996 o -p2-s 86.500 117.420 SOURCE3 1
3997 o -p2-sh 82.540 109.600 SOURCE3 1 0.0000
3998 os-p2-os 75.140 98.300 SOURCE3 1
3999 os-p2-p2 72.150 101.460 SOURCE3 1 0.0000
4000 o -p2-ss 82.710 109.600 SOURCE3 1 0.0000
4001 os-p2-s 88.770 108.470 SOURCE3 3 1.7065
4002 p2-p2-n2 72.700 97.400 SOURCE3 1
4003 p2-p2-p3 63.950 101.730 SOURCE3 1 0.0000
4004 p2-p2-p4 63.280 101.980 SOURCE3 1
4005 p2-p2-p5 64.100 99.330 SOURCE3 1
4006 p2-p2-s4 82.350 95.730 SOURCE3 1
4007 p2-p2-s6 82.540 95.950 SOURCE3 1
4008 p2-p2-s 87.130 111.280 SOURCE3 1
4009 p2-p2-sh 81.160 113.940 SOURCE3 3 8.5009
4010 p3-p2-p3 59.740 101.000 SOURCE3 1
4011 p3-p2-s 76.850 113.280 SOURCE3 2 6.7035
4012 p4-p2-s 79.510 103.890 SOURCE3 1
4013 p5-p2-p5 62.680 89.400 SOURCE3 1
4014 p5-p2-s 80.520 101.210 SOURCE3 1
4015 pe-p2-s 87.030 106.350 SOURCE3 1
4016 pf-p2-s 87.030 106.350 SOURCE3 1 same_as_pe-p2-s
4017 s4-p2-s4 102.320 85.300 SOURCE3 1
4018 s6-p2-s6 95.800 98.200 SOURCE3 1
4019 sh-p2-sh 105.800 98.500 SOURCE3 1
4020 s -p2-s 113.120 106.600 SOURCE3 1
4021 s -p2-s4 99.570 105.290 SOURCE3 1
4022 s -p2-s6 99.150 106.930 SOURCE3 1
4023 s -p2-sh 104.500 110.730 SOURCE3 2 0.0232
4024 s -p2-ss 103.090 114.140 SOURCE3 4 5.9223
4025 ss-p2-ss 106.390 97.900 SOURCE3 1
4026 br-p3-br 65.960 103.540 SOURCE3 1 0.0000
4027 br-p3-hp 43.060 96.360 SOURCE3 4 0.6701
4028 c1-p3-c1 61.500 100.500 SOURCE3 1 0.0000
4029 c1-p3-f 65.100 96.900 SOURCE2 1 0.0000
4030 c1-p3-hp 44.980 97.670 SOURCE3 2 0.0000
4031 c2-p3-c2 59.650 101.770 SOURCE3 3 0.0000
4032 c2-p3-hp 44.060 97.850 SOURCE3 4 0.0000
4033 c3-p3-c3 59.950 99.660 SOURCE3 40 0.9854
4034 c3-p3-ca 59.600 101.940 SOURCE3 2 0.0000
4035 c3-p3-cl 61.420 99.890 SOURCE3 1 0.0000
4036 c3-p3-f 63.510 97.800 SOURCE2 1 0.0000
4037 c3-p3-hp 43.910 97.660 SOURCE3 9 0.4096
4038 c3-p3-n2 63.720 96.550 SOURCE3 2 0.0000
4039 c3-p3-n3 62.780 101.180 SOURCE3 10 2.2338
4040 c3-p3-n4 61.660 96.940 SOURCE3 6 0.4815
4041 c3-p3-n 61.970 101.770 SOURCE3 12 2.4449
4042 c3-p3-na 62.590 100.170 SOURCE3 4 0.0554
4043 c3-p3-nh 61.770 104.500 SOURCE3 2 0.0000
4044 c3-p3-no 62.270 96.980 SOURCE3 2 0.0000
4045 c3-p3-o 62.860 111.670 SOURCE3 28 5.3387
4046 c3-p3-oh 64.890 98.210 SOURCE3 2 0.0000
4047 c3-p3-os 64.330 99.530 SOURCE3 3 1.7678
4048 c3-p3-p3 57.790 100.310 SOURCE3 18 2.1836
4049 c3-p3-p5 57.640 100.900 SOURCE3 10 2.7070
4050 c3-p3-s4 76.740 98.880 SOURCE3 8 6.2235
4051 c3-p3-s6 76.100 101.180 SOURCE3 12 6.4536
4052 c3-p3-sh 75.720 98.710 SOURCE3 2 0.0000
4053 c3-p3-ss 75.730 99.370 SOURCE3 2 0.0000
4054 ca-p3-ca 60.550 99.860 SOURCE3 1 0.0000
4055 ca-p3-hp 44.340 97.500 SOURCE3 2 0.0000
4056 c -p3-c3 60.100 97.060 SOURCE3 3 1.1490
4057 c -p3-c 58.350 100.900 SOURCE3 1 0.0000
4058 c -p3-hp 43.390 96.550 SOURCE3 6 0.5223
4059 cl-p3-cl 62.670 102.820 SOURCE3 1 0.0000
4060 cl-p3-f 63.640 99.200 SOURCE2 1 0.0000
4061 cl-p3-hp 44.110 96.300 SOURCE3 3 0.6203
4062 c -p3-os 70.240 81.320 SOURCE3 1 0.0000
4063 cx-p3-hp 44.010 95.200 SOURCE2 1 0.0000
4064 f -p3-f 68.840 97.400 SOURCE2 8 1.6636
4065 f -p3-hp 48.850 96.410 SOURCE3 2 0.0000
4066 f -p3-n3 66.890 100.600 SOURCE2 1 0.0000
4067 f -p3-os 67.790 102.200 SOURCE2 1 0.0000
4068 f -p3-p3 59.520 97.200 SOURCE2 1 0.0000
4069 hp-p3-hp 35.200 95.520 SOURCE3 44 2.4200
4070 hp-p3-i 37.430 96.190 SOURCE3 4 0.6454
4071 hp-p3-n1 49.970 92.980 HF/6-31G* 1
4072 hp-p3-n2 46.470 98.280 SOURCE3 10 1.8860
4073 hp-p3-n3 48.110 94.460 SOURCE3 2 0.0000
4074 hp-p3-n4 45.300 93.210 SOURCE3 2 0.0000
4075 hp-p3-n 47.100 95.150 SOURCE3 2 0.0000
4076 hp-p3-na 46.750 97.270 SOURCE3 12 0.9318
4077 hp-p3-nh 48.200 94.100 SOURCE3 2 0.0000
4078 hp-p3-no 46.080 93.060 SOURCE3 2 0.0000
4079 hp-p3-o 51.150 101.020 SOURCE3 2 0.0000
4080 hp-p3-oh 49.120 95.950 SOURCE3 2 0.0000
4081 hp-p3-os 48.580 97.350 SOURCE3 6 2.8326
4082 hp-p3-p2 40.920 99.110 SOURCE3 16 4.3022
4083 hp-p3-p3 40.500 95.520 SOURCE3 4 0.0844
4084 hp-p3-p4 40.370 95.950 SOURCE3 6 0.0489
4085 hp-p3-p5 40.510 95.540 SOURCE3 2 0.0000
4086 hp-p3-s4 54.390 95.490 SOURCE3 2 0.0000
4087 hp-p3-s6 55.380 92.950 SOURCE3 2 0.0000
4088 hp-p3-sh 53.620 94.210 SOURCE3 2 0.0000
4089 hp-p3-ss 53.780 94.610 SOURCE3 2 0.0000
4090 i -p3-i 58.550 105.250 SOURCE3 1 0.0000
4091 n1-p3-n1 73.380 90.440 HF/6-31G* 1
4092 n2-p3-n2 64.560 103.460 SOURCE3 1 0.0000
4093 n3-p3-n3 62.770 113.800 SOURCE3 1 0.0000
4094 n3-p3-o 68.780 107.100 SOURCE3 4 0.0000
4095 n3-p3-oh 68.930 98.360 SOURCE3 1
4096 n4-p3-n4 61.460 100.530 SOURCE3 1 0.0000
4097 na-p3-na 63.790 106.220 SOURCE3 1
4098 nh-p3-nh 64.100 109.110 SOURCE3 1 0.0000
4099 n -p3-n 64.000 104.580 SOURCE3 1
4100 n -p3-o 68.400 104.990 SOURCE3 4 0.0000
4101 no-p3-no 63.350 98.330 SOURCE3 1 0.0000
4102 oh-p3-oh 68.360 104.480 SOURCE3 1 0.0000
4103 o -p3-o 69.980 122.180 SOURCE3 2 7.8556
4104 o -p3-p3 56.940 116.740 SOURCE3 14 0.7525
4105 o -p3-p5 59.320 107.620 SOURCE3 4 0.0000
4106 o -p3-s4 78.140 110.700 SOURCE3 4 0.7259
4107 o -p3-s6 79.950 106.660 SOURCE3 6 3.4017
4108 os-p3-os 67.300 106.650 SOURCE3 1 0.0000
4109 p2-p3-p2 58.990 103.580 SOURCE3 1 0.0000
4110 p3-p3-p3 56.870 105.310 SOURCE3 4 3.5864
4111 p4-p3-p4 58.570 99.090 SOURCE3 1
4112 p5-p3-p5 58.650 99.100 SOURCE3 1 0.0000
4113 s4-p3-s4 100.040 98.260 SOURCE3 1 0.0000
4114 s6-p3-s6 100.770 97.780 SOURCE3 1 0.0000
4115 sh-p3-sh 93.590 107.580 SOURCE3 1 0.0000
4116 s -p3-s 87.250 131.320 SOURCE3 1
4117 ss-p3-ss 93.360 109.240 SOURCE3 1 0.0000
4118 br-p4-br 65.640 110.410 SOURCE3 1
4119 br-p4-o 60.420 124.800 SOURCE3 1
4120 c2-p4-c2 59.340 104.210 SOURCE3 1
4121 c2-p4-hp 44.230 99.500 SOURCE3 2 0.0000
4122 c2-p4-o 63.010 113.590 SOURCE3 1
4123 c3-p4-c3 59.460 102.550 SOURCE3 4 0.0192
4124 c3-p4-n2 62.470 103.170 SOURCE3 1
4125 c3-p4-n3 63.130 102.370 SOURCE3 1 0.0000
4126 c3-p4-n4 60.000 99.570 SOURCE3 1 0.0000
4127 c3-p4-n 62.290 103.260 SOURCE3 1 0.0000
4128 c3-p4-na 60.600 117.670 SOURCE3 5 19.0404
4129 c3-p4-nh 62.860 102.790 SOURCE3 1 0.0000
4130 c3-p4-no 61.120 99.800 SOURCE3 3 0.2151
4131 c3-p4-o 61.960 116.440 SOURCE3 25 2.6494
4132 c3-p4-oh 65.550 98.560 SOURCE3 2 0.4558
4133 c3-p4-os 65.800 98.010 SOURCE3 2 0.0931
4134 c3-p4-p2 56.110 109.270 SOURCE3 1
4135 c3-p4-p3 56.940 103.530 SOURCE3 1 0.0000
4136 c3-p4-p4 60.790 102.120 SOURCE3 1
4137 c3-p4-p5 56.380 104.150 SOURCE3 1
4138 c3-p4-sh 75.720 100.170 SOURCE3 2 0.0815
4139 c3-p4-ss 75.600 101.190 SOURCE3 1
4140 ca-p4-ca 58.870 107.770 SOURCE3 1
4141 ca-p4-o 63.970 111.640 SOURCE3 1
4142 cl-p4-cl 62.460 103.510 SOURCE3 1 0.0000
4143 cl-p4-o 61.910 116.530 SOURCE3 2 0.0000
4144 hp-p4-hp 36.070 99.210 SOURCE3 4 6.4572
4145 hp-p4-n1 48.330 99.910 HF/6-31G* 1
4146 hp-p4-o 50.250 109.350 SOURCE3 6 10.8284
4147 hp-p4-p3 39.650 98.960 SOURCE3 4 0.0000
4148 hp-p4-s 49.200 110.240 SOURCE3 4 4.1081
4149 i -p4-i 61.590 113.220 SOURCE3 2 6.7916
4150 i -p4-o 60.270 110.220 SOURCE3 4 9.7726
4151 n1-p4-n1 68.740 100.610 HF/6-31G* 1
4152 n1-p4-o 67.970 114.590 HF/6-31G* 1
4153 n2-p4-n2 66.360 102.540 SOURCE3 1
4154 n2-p4-o 65.230 120.280 SOURCE3 1
4155 n3-p4-o 67.920 113.270 SOURCE3 1 0.0000
4156 n4-p4-o 63.230 107.610 SOURCE3 1 0.0000
4157 na-p4-o 72.190 110.600 SOURCE3 5 1.3133
4158 nh-p4-nh 69.560 95.300 SOURCE3 1 0.0000
4159 nh-p4-o 66.920 115.860 SOURCE3 3 3.2712
4160 n -p4-o 65.600 117.990 SOURCE3 1 0.0000
4161 no-p4-o 63.000 114.690 SOURCE3 3 0.1070
4162 oh-p4-oh 72.990 95.710 SOURCE3 1 0.0000
4163 o -p4-o 72.010 117.220 SOURCE3 6 2.7792
4164 o -p4-oh 68.540 117.390 SOURCE3 4 1.0083
4165 o -p4-os 68.880 116.670 SOURCE3 4 0.6923
4166 o -p4-p2 56.720 121.350 SOURCE3 1
4167 o -p4-p3 57.580 114.000 SOURCE3 3 0.6663
4168 o -p4-p4 61.640 116.430 SOURCE3 1
4169 o -p4-p5 58.150 109.760 SOURCE3 1
4170 o -p4-s4 72.350 112.190 SOURCE3 1
4171 o -p4-s6 71.250 113.890 SOURCE3 1
4172 o -p4-s 75.540 112.780 SOURCE3 2 0.0000
4173 o -p4-sh 74.810 118.090 SOURCE3 1
4174 os-p4-os 71.510 100.340 SOURCE3 1 0.0000
4175 o -p4-ss 75.800 116.140 SOURCE3 4 1.0636
4176 p2-p4-p2 56.350 110.710 SOURCE3 1
4177 p3-p4-p3 54.380 114.980 SOURCE3 1 0.0000
4178 p4-p4-p4 61.300 107.380 SOURCE3 1
4179 p5-p4-p5 55.630 107.780 SOURCE3 1
4180 s4-p4-s4 93.720 96.240 SOURCE3 1
4181 s6-p4-s6 90.160 102.360 SOURCE3 1
4182 sh-p4-sh 98.440 98.810 SOURCE3 1 0.0000
4183 s -p4-s 93.540 106.300 SOURCE3 2 25.0119
4184 ss-p4-ss 96.270 104.410 SOURCE3 1 0.0000
4185 br-p5-br 67.070 103.380 SOURCE3 1 0.0000
4186 br-p5-o 62.390 114.650 SOURCE3 3 1.0910
4187 br-p5-oh 65.360 102.920 SOURCE3 4 0.5468
4188 c1-p5-c1 62.070 102.890 SOURCE3 1 0.0000
4189 c1-p5-o 64.450 115.770 SOURCE3 2 0.0000
4190 c1-p5-oh 66.220 102.790 SOURCE3 2 0.0000
4191 c2-p5-c2 57.300 106.560 SOURCE3 1
4192 c2-p5-o 63.330 109.240 SOURCE4 7 2.2628
4193 c2-p5-oh 64.000 101.690 SOURCE3 1
4194 c2-p5-os 63.780 103.340 SOURCE3 1
4195 c3-p5-c3 59.060 106.230 SOURCE3 14 2.6389
4196 c3-p5-hp 43.230 103.620 SOURCE4 7 1.1616
4197 c3-p5-n3 63.940 102.760 SOURCE3 1 0.0000
4198 c3-p5-o 63.790 112.500 SOURCE3 23 4.4203
4199 c3-p5-oh 65.260 101.560 SOURCE3 17 2.1803
4200 c3-p5-os 65.840 100.770 SOURCE4 51 2.0928
4201 c3-p5-p4 55.960 106.270 SOURCE3 1
4202 c3-p5-s 75.870 113.400 SOURCE3 4 2.0067
4203 c3-p5-ss 74.660 103.760 SOURCE3 1 0.0000
4204 ca-p5-ca 59.290 107.530 SOURCE3 1
4205 ca-p5-o 63.850 113.980 SOURCE3 1
4206 ca-p5-oh 65.600 101.770 SOURCE3 1
4207 ca-p5-os 65.310 103.750 SOURCE3 1
4208 c -p5-c 57.470 104.160 SOURCE3 1
4209 cl-p5-cl 62.400 103.700 SOURCE2 1 0.0000
4210 cl-p5-o 62.360 115.320 SOURCE3 2 0.0000
4211 cl-p5-oh 65.050 102.440 SOURCE3 2 0.0000
4212 c -p5-o 63.510 107.190 SOURCE4 16 0.5711
4213 c -p5-oh 63.500 102.120 SOURCE3 1
4214 f -p5-f 67.910 99.960 SOURCE2 4 0.9197
4215 f -p5-o 69.070 112.030 SOURCE4 7 0.5178
4216 f -p5-oh 69.260 101.980 SOURCE3 2 0.0000
4217 f -p5-os 69.530 102.700 SOURCE4 5 0.1524
4218 f -p5-s 77.040 117.400 SOURCE2 1 0.0000
4219 hp-p5-hp 34.260 101.090 SOURCE3 4 1.3036
4220 hp-p5-n1 49.690 101.320 HF/6-31G* 1
4221 hp-p5-o 48.280 116.580 SOURCE3 7 1.3282
4222 hp-p5-oh 48.850 101.450 SOURCE3 5 0.9084
4223 hp-p5-s 52.540 119.200 SOURCE2 1 0.0000
4224 i -p5-i 57.350 107.170 SOURCE3 1 0.0000
4225 i -p5-o 52.720 115.930 SOURCE3 3 0.0415
4226 i -p5-oh 56.650 102.260 SOURCE3 4 1.9577
4227 n1-p5-n1 73.170 101.550 HF/6-31G* 1
4228 n1-p5-o 71.450 113.780 HF/6-31G* 1
4229 n2-p5-n2 70.250 106.340 SOURCE3 1
4230 n2-p5-o 70.800 113.530 SOURCE3 1
4231 n2-p5-oh 71.420 102.400 SOURCE3 1
4232 n3-p5-n3 68.510 103.370 SOURCE4 47 2.1009
4233 n3-p5-nh 68.130 104.020 SOURCE4 5 1.8740
4234 n3-p5-o 68.760 114.640 SOURCE4 76 2.2728
4235 n3-p5-oh 69.420 104.180 SOURCE3 6 0.4373
4236 n3-p5-os 70.640 101.940 SOURCE4 34 2.3553
4237 n3-p5-s 78.990 117.120 SOURCE4 7 0.7109
4238 n4-p5-n4 62.620 102.200 SOURCE3 1 0.0000
4239 n4-p5-o 65.690 109.780 SOURCE3 5 2.7519
4240 n4-p5-oh 67.490 98.480 SOURCE3 6 0.4104
4241 n4-p5-os 69.210 94.550 SOURCE3 2 0.0000
4242 na-p5-na 64.830 108.570 SOURCE3 1 0.0000
4243 na-p5-o 67.730 113.430 SOURCE3 11 0.8968
4244 na-p5-oh 68.960 102.070 SOURCE3 16 1.4144
4245 na-p5-os 69.040 103.060 SOURCE3 4 0.7463
4246 nh-p5-nh 69.500 99.510 SOURCE3 1 0.0000
4247 nh-p5-o 67.300 118.910 SOURCE3 3 1.3237
4248 nh-p5-oh 69.360 103.810 SOURCE3 2 0.0000
4249 nh-p5-os 70.950 100.510 SOURCE3 2 0.0000
4250 n -p5-n3 67.330 104.110 SOURCE4 11 1.4088
4251 n -p5-n 66.800 103.090 SOURCE3 1 0.0000
4252 n -p5-o 69.370 108.730 SOURCE4 5 0.2571
4253 n -p5-oh 68.990 102.440 SOURCE3 4 0.0999
4254 no-p5-no 64.570 95.680 SOURCE3 1 0.0000
4255 no-p5-o 64.720 112.750 SOURCE3 4 3.3684
4256 no-p5-oh 66.430 101.350 SOURCE3 2 0.0000
4257 no-p5-os 66.640 101.700 SOURCE3 4 0.0565
4258 n -p5-os 70.090 100.480 SOURCE3 2 0.0000
4259 oh-p5-oh 71.250 102.450 SOURCE3 39 2.4223
4260 oh-p5-os 71.770 102.370 SOURCE3 8 1.5063
4261 oh-p5-p2 60.920 103.530 SOURCE3 1
4262 oh-p5-p3 60.040 103.830 SOURCE3 13 0.4303
4263 oh-p5-p4 60.070 101.790 SOURCE3 1
4264 oh-p5-p5 64.950 100.450 SOURCE3 1
4265 oh-p5-s4 81.520 103.240 SOURCE3 1
4266 oh-p5-s6 82.230 101.480 SOURCE3 1
4267 oh-p5-s 85.370 102.880 SOURCE3 3 1.6044
4268 oh-p5-sh 80.940 101.410 SOURCE3 2 0.0000
4269 oh-p5-ss 78.780 104.330 SOURCE3 6 2.0112
4270 o -p5-o 73.530 115.800 SOURCE3 17 5.7902
4271 o -p5-oh 69.980 115.260 SOURCE4 740 1.3004
4272 o -p5-os 70.340 116.090 SOURCE3 35 3.2062
4273 o -p5-p2 58.380 114.600 SOURCE3 1
4274 o -p5-p3 57.310 115.480 SOURCE3 9 2.1084
4275 o -p5-p4 56.910 114.660 SOURCE3 1
4276 o -p5-p5 62.020 113.440 SOURCE3 1
4277 o -p5-s4 80.110 110.230 SOURCE3 1
4278 o -p5-s6 79.570 111.750 SOURCE3 1
4279 o -p5-s 81.840 116.940 SOURCE3 3 2.9506
4280 o -p5-sh 77.150 114.560 SOURCE3 3 1.7645
4281 os-p5-os 72.510 101.770 SOURCE4 243 2.0816
4282 os-p5-p3 60.190 103.670 SOURCE3 2 0.0000
4283 os-p5-p5 63.870 104.480 SOURCE3 1
4284 os-p5-s4 82.050 102.520 SOURCE3 1
4285 os-p5-s6 82.310 101.890 SOURCE3 1
4286 o -p5-ss 76.760 112.460 SOURCE3 6 2.7392
4287 os-p5-s 80.280 117.280 SOURCE4 74 0.7542
4288 os-p5-sh 79.910 104.590 SOURCE3 2 0.0000
4289 os-p5-ss 79.620 102.650 SOURCE4 25 1.8093
4290 p2-p5-p2 57.260 107.140 SOURCE3 1
4291 p3-p5-p3 56.920 105.230 SOURCE3 3 5.1024
4292 p4-p5-p4 57.300 101.620 SOURCE3 1
4293 p5-p5-p5 59.250 112.720 SOURCE3 1
4294 s6-p5-s6 98.920 105.180 SOURCE3 1
4295 sh-p5-sh 97.210 104.560 SOURCE3 1 0.0000
4296 sh-p5-ss 95.280 107.130 SOURCE3 1
4297 s -p5-s 100.790 114.130 SOURCE3 1 0.0000
4298 ss-p5-ss 93.470 109.610 SOURCE3 1 0.0000
4299 cd-pc-n 68.330 90.800 SOURCE3 3 2.3423
4300 cd-pc-na 68.730 90.180 SOURCE3 81 2.7619
4301 cc-pd-n 68.330 90.800 SOURCE3 3 same_as_cd-pc-n
4302 cc-pd-na 68.730 90.180 SOURCE3 81 same_as_cd-pc-na
4303 c2-pe-ca 62.070 101.440 SOURCE3 3 0.7177
4304 c2-pe-ce 61.820 103.010 SOURCE3 4 1.4470
4305 c2-pe-cg 65.280 104.030 SOURCE3 3 3.8740
4306 c2-pe-n2 71.820 94.140 SOURCE3 1
4307 c2-pe-ne 66.880 98.700 SOURCE3 12 5.3383
4308 c2-pe-o 65.620 115.160 SOURCE3 2 0.0149
4309 c2-pe-p2 64.330 107.820 SOURCE3 1
4310 c2-pe-pe 60.830 102.990 SOURCE3 9 8.2860
4311 c2-pe-px 64.550 97.370 SOURCE3 4 0.6655
4312 c2-pe-py 64.310 96.710 SOURCE3 4 1.2755
4313 c2-pe-s 83.060 111.160 SOURCE3 2 0.0000
4314 c2-pe-sx 77.900 95.110 SOURCE3 4 0.2676
4315 c2-pe-sy 76.420 95.560 SOURCE3 2 0.0462
4316 ca-pe-n2 65.480 102.030 SOURCE3 1 0.0000
4317 ca-pe-o 64.570 106.880 SOURCE3 2 0.0018
4318 ca-pe-p2 64.350 100.790 SOURCE3 1 0.0000
4319 ca-pe-pf 61.170 99.700 SOURCE3 2 0.0000
4320 ca-pe-s 81.050 107.930 SOURCE3 1 0.0000
4321 c -pe-c2 61.660 97.300 SOURCE3 3 0.0335
4322 ce-pe-n2 66.250 100.550 SOURCE3 1 0.0000
4323 ce-pe-o 64.690 107.440 SOURCE3 1 0.0000
4324 ce-pe-p2 64.930 99.560 SOURCE3 1 0.0000
4325 ce-pe-s 82.230 105.540 SOURCE3 1 0.0000
4326 cg-pe-n2 70.820 101.790 SOURCE3 1 0.0000
4327 cg-pe-o 69.640 107.620 SOURCE3 1 0.0000
4328 cg-pe-p2 66.260 104.680 SOURCE3 2 5.1435
4329 cg-pe-s 85.560 108.600 SOURCE3 4 2.6981
4330 n2-pe-n2 72.340 108.140 SOURCE3 1
4331 n2-pe-ne 68.550 106.800 SOURCE3 6 4.5981
4332 n2-pe-o 70.860 115.390 SOURCE3 1 0.0000
4333 n2-pe-p2 66.740 111.600 SOURCE3 1
4334 n2-pe-pe 61.500 109.400 SOURCE3 1 0.0000
4335 n2-pe-px 63.500 110.300 SOURCE3 3 6.0548
4336 n2-pe-py 68.340 93.680 SOURCE3 1 0.0000
4337 n2-pe-s 86.860 114.840 SOURCE3 3 3.6512
4338 n2-pe-sx 79.730 97.830 SOURCE3 1 0.0000
4339 n2-pe-sy 78.100 98.140 SOURCE3 1 0.0000
4340 ne-pe-o 68.170 110.240 SOURCE3 3 3.8478
4341 ne-pe-p2 66.630 104.480 SOURCE3 2 7.1207
4342 ne-pe-s 85.380 109.190 SOURCE3 5 3.6708
4343 o -pe-o 70.340 119.960 SOURCE3 1 0.0000
4344 o -pe-p2 66.560 114.230 SOURCE3 1 0.0000
4345 o -pe-pe 53.630 145.960 SOURCE3 1 0.0000
4346 o -pe-px 65.790 104.370 SOURCE3 1 0.0000
4347 o -pe-py 65.210 104.490 SOURCE3 1 0.0000
4348 o -pe-s 86.750 117.420 SOURCE3 2 0.0426
4349 o -pe-sx 76.900 106.590 SOURCE3 1 0.0000
4350 o -pe-sy 75.980 105.040 SOURCE3 1 0.0000
4351 p2-pe-pe 65.430 98.240 SOURCE3 1 0.0000
4352 p2-pe-px 63.970 108.280 SOURCE3 2 6.2959
4353 p2-pe-py 62.850 110.870 SOURCE3 3 8.1645
4354 p2-pe-s 85.370 111.280 SOURCE3 1 0.0000
4355 p2-pe-sx 81.920 95.730 SOURCE3 1 0.0000
4356 p2-pe-sy 80.670 95.950 SOURCE3 1 0.0000
4357 pe-pe-s 80.550 107.910 SOURCE3 2 1.5577
4358 px-pe-s 83.060 107.620 SOURCE3 2 3.7266
4359 py-pe-s 82.090 108.730 SOURCE3 3 5.3201
4360 s -pe-s 88.130 178.440 SOURCE3 1 0.0000
4361 s -pe-sx 99.120 108.320 SOURCE3 2 3.0318
4362 s -pe-sy 98.190 106.930 SOURCE3 1 0.0000
4363 c2-pf-ca 62.070 101.440 SOURCE3 3 same_as_c2-pe-ca
4364 c2-pf-cf 61.820 103.010 SOURCE3 4 same_as_c2-pe-ce
4365 c2-pf-ch 65.280 104.030 SOURCE3 3 same_as_c2-pe-cg
4366 c2-pf-n2 71.820 94.140 SOURCE3 1 same_as_c2-pe-n2
4367 c2-pf-nf 66.880 98.700 SOURCE3 12 same_as_c2-pe-ne
4368 c2-pf-o 65.620 115.160 SOURCE3 2 same_as_c2-pe-o
4369 c2-pf-p2 64.330 107.820 SOURCE3 1 same_as_c2-pe-p2
4370 c2-pf-pf 60.830 102.990 SOURCE3 9 same_as_c2-pe-pe
4371 c2-pf-px 64.550 97.370 SOURCE3 4 same_as_c2-pe-px
4372 c2-pf-py 64.310 96.710 SOURCE3 4 same_as_c2-pe-py
4373 c2-pf-s 83.060 111.160 SOURCE3 2 same_as_c2-pe-s
4374 c2-pf-sx 77.900 95.110 SOURCE3 4 same_as_c2-pe-sx
4375 c2-pf-sy 76.420 95.560 SOURCE3 2 same_as_c2-pe-sy
4376 ca-pf-n2 65.480 102.030 SOURCE3 1 same_as_ca-pe-n2
4377 ca-pf-o 64.570 106.880 SOURCE3 2 same_as_ca-pe-o
4378 ca-pf-p2 64.350 100.790 SOURCE3 1 same_as_ca-pe-p2
4379 ca-pf-pe 61.170 99.700 SOURCE3 2 0.0000
4380 ca-pf-s 81.050 107.930 SOURCE3 1 same_as_ca-pe-s
4381 c -pf-c2 61.660 97.300 SOURCE3 3 same_as_c-pe-c2
4382 cf-pf-n2 66.250 100.550 SOURCE3 1 same_as_ce-pe-n2
4383 cf-pf-o 64.690 107.440 SOURCE3 1 same_as_ce-pe-o
4384 cf-pf-p2 64.930 99.560 SOURCE3 1 same_as_ce-pe-p2
4385 cf-pf-s 82.230 105.540 SOURCE3 1 same_as_ce-pe-s
4386 ch-pf-n2 70.820 101.790 SOURCE3 1 same_as_cg-pe-n2
4387 ch-pf-o 69.640 107.620 SOURCE3 1 same_as_cg-pe-o
4388 ch-pf-p2 66.260 104.680 SOURCE3 2 same_as_cg-pe-p2
4389 ch-pf-s 85.560 108.600 SOURCE3 4 same_as_cg-pe-s
4390 n2-pf-n2 72.340 108.140 SOURCE3 1 same_as_n2-pe-n2
4391 n2-pf-nf 68.550 106.800 SOURCE3 6 same_as_n2-pe-ne
4392 n2-pf-o 70.860 115.390 SOURCE3 1 same_as_n2-pe-o
4393 n2-pf-p2 66.740 111.600 SOURCE3 1 same_as_n2-pe-p2
4394 n2-pf-pf 61.500 109.400 SOURCE3 1 same_as_n2-pe-pe
4395 n2-pf-px 63.500 110.300 SOURCE3 3 same_as_n2-pe-px
4396 n2-pf-py 68.340 93.680 SOURCE3 1 same_as_n2-pe-py
4397 n2-pf-s 86.860 114.840 SOURCE3 3 same_as_n2-pe-s
4398 n2-pf-sx 79.730 97.830 SOURCE3 1 same_as_n2-pe-sx
4399 n2-pf-sy 78.100 98.140 SOURCE3 1 same_as_n2-pe-sy
4400 nf-pf-o 68.170 110.240 SOURCE3 3 same_as_ne-pe-o
4401 nf-pf-p2 66.630 104.480 SOURCE3 2 same_as_ne-pe-p2
4402 nf-pf-s 85.380 109.190 SOURCE3 5 same_as_ne-pe-s
4403 o -pf-o 70.340 119.960 SOURCE3 1 same_as_o-pe-o
4404 o -pf-p2 66.560 114.230 SOURCE3 1 same_as_o-pe-p2
4405 o -pf-pf 53.630 145.960 SOURCE3 1 same_as_o-pe-pe
4406 o -pf-px 65.790 104.370 SOURCE3 1 same_as_o-pe-px
4407 o -pf-py 65.210 104.490 SOURCE3 1 same_as_o-pe-py
4408 o -pf-s 86.750 117.420 SOURCE3 2 same_as_o-pe-s
4409 o -pf-sx 76.900 106.590 SOURCE3 1 same_as_o-pe-sx
4410 o -pf-sy 75.980 105.040 SOURCE3 1 same_as_o-pe-sy
4411 p2-pf-pf 65.430 98.240 SOURCE3 1 same_as_p2-pe-pe
4412 p2-pf-px 63.970 108.280 SOURCE3 2 same_as_p2-pe-px
4413 p2-pf-py 62.850 110.870 SOURCE3 3 same_as_p2-pe-py
4414 p2-pf-s 85.370 111.280 SOURCE3 1 same_as_p2-pe-s
4415 p2-pf-sx 81.920 95.730 SOURCE3 1 same_as_p2-pe-sx
4416 p2-pf-sy 80.670 95.950 SOURCE3 1 same_as_p2-pe-sy
4417 pf-pf-s 80.550 107.910 SOURCE3 2 same_as_pe-pe-s
4418 px-pf-s 83.060 107.620 SOURCE3 2 same_as_px-pe-s
4419 py-pf-s 82.090 108.730 SOURCE3 3 same_as_py-pe-s
4420 s -pf-s 88.130 178.440 SOURCE3 1 same_as_s-pe-s
4421 s -pf-sx 99.120 108.320 SOURCE3 2 same_as_s-pe-sx
4422 s -pf-sy 98.190 106.930 SOURCE3 1 same_as_s-pe-sy
4423 c3-px-ca 59.090 104.790 SOURCE3 1 0.0000
4424 c3-px-ce 59.140 104.860 SOURCE3 4 0.6354
4425 c3-px-cf 59.140 104.860 SOURCE3 4 same_as_c3-px-ce
4426 c3-px-ne 63.210 102.460 SOURCE3 7 1.8685
4427 c3-px-nf 63.210 102.460 SOURCE3 7 same_as_c3-px-ne
4428 c3-px-o 62.960 113.680 SOURCE3 28 4.8990
4429 c3-px-pe 60.390 105.730 SOURCE3 10 4.4059
4430 c3-px-pf 60.390 105.730 SOURCE3 10 same_as_c3-px-pe
4431 c3-px-py 57.460 103.110 SOURCE3 3 0.8680
4432 c3-px-sx 72.950 99.550 SOURCE3 1 0.0000
4433 c3-px-sy 71.410 103.410 SOURCE3 1 0.0000
4434 ca-px-ca 59.260 104.150 SOURCE3 2 3.6168
4435 ca-px-o 64.720 107.500 SOURCE3 5 5.7355
4436 c -px-c3 58.650 101.720 SOURCE3 1 0.0000
4437 ce-px-ce 59.370 104.210 SOURCE3 1 0.0000
4438 ce-px-o 63.000 113.790 SOURCE3 6 0.3877
4439 cf-px-cf 59.370 104.210 SOURCE3 1 same_as_ce-px-ce
4440 cf-px-o 63.000 113.790 SOURCE3 6 same_as_ce-px-o
4441 c -px-o 60.710 114.470 SOURCE3 1 0.0000
4442 ne-px-ne 66.990 103.220 SOURCE3 2 0.6807
4443 ne-px-o 67.560 114.130 SOURCE3 11 8.9737
4444 nf-px-nf 66.990 103.220 SOURCE3 2 same_as_ne-px-ne
4445 nf-px-o 67.560 114.130 SOURCE3 11 same_as_ne-px-o
4446 o -px-pe 62.400 116.500 SOURCE3 12 8.2925
4447 o -px-pf 62.400 116.500 SOURCE3 12 same_as_o-px-pe
4448 o -px-py 57.960 114.200 SOURCE3 5 1.7165
4449 o -px-sx 72.440 112.810 SOURCE3 3 0.8799
4450 o -px-sy 71.990 113.540 SOURCE3 3 0.5010
4451 pe-px-pe 61.250 110.710 SOURCE3 1 0.0000
4452 pf-px-pf 61.250 110.710 SOURCE3 1 same_as_pe-px-pe
4453 py-px-py 56.600 107.780 SOURCE3 1 0.0000
4454 sx-px-sx 94.100 96.240 SOURCE3 1 0.0000
4455 sy-px-sy 90.960 102.360 SOURCE3 1 0.0000
4456 c3-py-n4 59.670 103.830 SOURCE3 4 0.0000
4457 c3-py-na 61.950 106.890 SOURCE3 2 0.0000
4458 c3-py-o 62.250 117.870 SOURCE3 13 2.3554
4459 c3-py-oh 65.880 100.160 SOURCE3 2 0.0000
4460 c3-py-os 64.170 105.390 SOURCE3 1 0.0000
4461 c3-py-px 56.690 106.270 SOURCE3 2 0.0000
4462 c3-py-py 54.980 113.970 SOURCE3 10 1.6346
4463 c3-py-sx 70.270 106.360 SOURCE3 4 0.0000
4464 ca-py-ca 59.130 107.550 SOURCE3 1 0.0000
4465 ca-py-o 63.640 113.980 SOURCE3 3 0.5309
4466 ca-py-oh 65.370 102.680 SOURCE4 5 1.2945
4467 ca-py-os 64.980 103.750 SOURCE3 2 0.0000
4468 c -py-c3 57.070 110.360 SOURCE3 1 0.0000
4469 c -py-c 57.910 104.200 SOURCE3 1 0.0000
4470 ce-py-ce 59.600 106.540 SOURCE3 1 0.0000
4471 ce-py-o 64.310 112.160 SOURCE3 5 3.2594
4472 ce-py-oh 64.850 104.770 SOURCE3 6 2.1852
4473 ce-py-os 65.240 103.340 SOURCE3 2 0.0000
4474 cf-py-cf 59.600 106.540 SOURCE3 1 same_as_ce-py-ce
4475 cf-py-o 64.310 112.160 SOURCE3 5 same_as_ce-py-o
4476 cf-py-oh 64.850 104.770 SOURCE3 6 same_as_ce-py-oh
4477 cf-py-os 65.240 103.340 SOURCE3 2 same_as_ce-py-os
4478 c -py-o 61.560 115.250 SOURCE3 6 2.6519
4479 c -py-oh 63.980 102.140 SOURCE3 6 1.0654
4480 c -py-os 66.040 95.740 SOURCE3 3 9.0999
4481 n3-py-ne 67.010 108.440 SOURCE4 12 0.9498
4482 n4-py-o 62.060 115.580 SOURCE3 4 0.0000
4483 n4-py-py 79.860 55.100 SOURCE3 4 0.0000
4484 na-py-o 65.180 122.400 SOURCE3 2 0.0000
4485 na-py-py 85.440 50.880 SOURCE3 2 0.0000
4486 ne-py-ne 69.540 106.290 SOURCE3 1 0.0000
4487 ne-py-o 70.320 113.210 SOURCE3 15 3.8894
4488 ne-py-oh 70.530 104.700 SOURCE3 26 2.7513
4489 ne-py-os 71.610 101.330 SOURCE3 2 0.0000
4490 nf-py-nf 69.540 106.290 SOURCE3 1 same_as_ne-py-ne
4491 nf-py-o 70.320 113.210 SOURCE3 15 same_as_ne-py-o
4492 nf-py-oh 70.530 104.700 SOURCE3 26 same_as_ne-py-oh
4493 nf-py-os 71.610 101.330 SOURCE3 2 same_as_ne-py-os
4494 oh-py-oh 72.010 101.780 SOURCE3 35 2.2937
4495 oh-py-pe 64.390 104.840 SOURCE3 22 2.0337
4496 oh-py-pf 64.390 104.840 SOURCE3 22 same_as_oh-py-pe
4497 oh-py-px 60.300 104.300 SOURCE3 8 1.2772
4498 oh-py-py 61.760 100.450 SOURCE3 6 0.0000
4499 oh-py-sx 75.730 100.940 SOURCE3 4 0.0000
4500 oh-py-sy 77.890 101.470 SOURCE3 6 0.2490
4501 o -py-oh 69.900 116.140 SOURCE3 79 2.1455
4502 o -py-os 69.600 116.790 SOURCE3 17 1.3534
4503 o -py-pe 62.460 114.560 SOURCE3 12 3.6114
4504 o -py-pf 62.460 114.560 SOURCE3 12 same_as_o-py-pe
4505 o -py-px 58.710 111.370 SOURCE3 5 0.3803
4506 o -py-py 56.790 120.430 SOURCE3 16 6.0629
4507 os-py-os 72.020 101.250 SOURCE3 8 2.0860
4508 os-py-py 60.540 104.480 SOURCE3 4 0.0000
4509 os-py-sx 74.640 103.860 SOURCE3 2 0.0000
4510 os-py-sy 77.620 102.120 SOURCE3 2 0.0000
4511 o -py-sx 70.140 118.560 SOURCE3 7 6.2976
4512 o -py-sy 74.750 111.710 SOURCE3 5 1.1937
4513 pe-py-pe 61.640 107.140 SOURCE3 1 0.0000
4514 pf-py-pf 61.640 107.140 SOURCE3 1 same_as_pe-py-pe
4515 py-py-py 55.680 112.700 SOURCE3 1 0.0000
4516 py-py-sx 93.740 61.540 SOURCE3 4 0.0000
4517 sy-py-sy 92.490 105.170 SOURCE3 1 0.0000
4518 c1-s2-o 41.150 117.250 SOURCE3 1 0.0000
4519 c2-s2-n2 42.960 110.840 SOURCE3 1 0.0000
4520 c2-s2-o 41.410 114.700 SOURCE2 1 0.0000
4521 cl-s2-n1 35.940 117.700 SOURCE2 1 0.0000
4522 f -s2-n1 41.390 116.900 SOURCE2 1 0.0000
4523 n1-s2-o 45.710 108.460 HF/6-31G* 1
4524 n2-s2-o 42.500 121.200 SOURCE2 2 0.8000
4525 o -s2-o 42.540 116.170 SOURCE3 1 0.0000
4526 o -s2-s 50.510 118.300 SOURCE2 1 0.0000
4527 s -s2-s 63.640 115.040 SOURCE3 1 0.0000
4528 br-s4-br 40.430 98.020 SOURCE3 1
4529 br-s4-c3 38.910 92.980 SOURCE3 1 0.0000
4530 br-s4-o 37.040 112.070 SOURCE3 1 0.0000
4531 c1-s4-c1 40.890 93.550 SOURCE3 1 0.0000
4532 c1-s4-o 41.280 110.360 SOURCE3 2 0.0000
4533 c2-s4-c2 38.790 102.290 SOURCE3 1
4534 c2-s4-c3 39.720 94.950 SOURCE3 1
4535 c2-s4-o 41.680 107.090 SOURCE3 1
4536 c3-s4-c3 38.840 96.820 SOURCE3 11 1.5580
4537 c3-s4-ca 39.410 95.000 SOURCE3 1
4538 c3-s4-f 41.500 91.700 SOURCE3 1 0.0000
4539 c3-s4-hs 29.130 90.600 SOURCE3 1 0.0000
4540 c3-s4-i 33.080 90.530 SOURCE3 1 0.0000
4541 c3-s4-n2 43.220 90.590 SOURCE3 1
4542 c3-s4-n3 40.780 94.490 SOURCE3 4 1.5570
4543 c3-s4-n 40.220 96.070 SOURCE3 4 1.0354
4544 c3-s4-n4 38.790 92.470 SOURCE3 1 0.0000
4545 c3-s4-na 40.740 93.070 SOURCE3 10 1.8813
4546 c3-s4-nh 40.360 97.080 SOURCE3 1 0.0000
4547 c3-s4-no 39.130 89.530 SOURCE3 1 0.0000
4548 c3-s4-o 41.060 106.210 SOURCE3 60 2.0426
4549 c3-s4-oh 42.680 90.250 SOURCE4 8 0.3023
4550 c3-s4-os 42.690 90.060 SOURCE3 4 0.4484
4551 c3-s4-p2 37.780 94.370 SOURCE3 1
4552 c3-s4-p3 38.650 96.540 SOURCE3 4 1.3634
4553 c3-s4-p4 36.430 97.400 SOURCE3 1
4554 c3-s4-p5 38.720 99.180 SOURCE3 1
4555 c3-s4-s4 50.930 89.500 SOURCE3 1
4556 c3-s4-s 48.550 98.720 SOURCE3 2 0.0185
4557 c3-s4-s6 48.800 97.480 SOURCE3 1
4558 c3-s4-sh 48.100 94.660 SOURCE3 1 0.0000
4559 c3-s4-ss 47.970 95.310 SOURCE3 3 1.4101
4560 ca-s4-ca 39.580 95.210 SOURCE3 1
4561 ca-s4-o 41.300 106.630 SOURCE3 1
4562 c -s4-c3 38.500 95.070 SOURCE3 1
4563 c -s4-c 39.630 86.830 SOURCE3 1
4564 cl-s4-cl 38.990 97.680 SOURCE3 1 0.0000
4565 cl-s4-o 39.110 108.340 SOURCE3 2 0.0000
4566 c -s4-o 40.030 106.170 SOURCE3 1
4567 cx-s4-cx 54.250 48.800 SOURCE2 1 0.0000
4568 cx-s4-o 40.110 110.000 SOURCE2 1 0.0000
4569 f -s4-f 43.790 92.710 SOURCE2 3 0.1490
4570 f -s4-o 43.870 106.810 SOURCE2 2 0.0100
4571 f -s4-s 47.340 107.500 SOURCE2 1 0.0000
4572 hs-s4-hs 23.650 87.000 SOURCE3 2 0.0202
4573 hs-s4-n1 32.050 90.510 HF/6-31G* 1
4574 hs-s4-o 31.160 110.270 SOURCE3 5 0.1908
4575 i -s4-i 34.070 97.290 SOURCE3 1
4576 i -s4-o 29.610 113.910 SOURCE3 1 0.0000
4577 n1-s4-n1 45.300 94.020 HF/6-31G* 1
4578 n1-s4-o 43.950 110.090 HF/6-31G* 1
4579 n2-s4-n2 47.410 90.170 SOURCE3 1
4580 n2-s4-o 45.130 107.570 SOURCE3 1
4581 n3-s4-n3 43.100 91.190 SOURCE3 1 0.0000
4582 n3-s4-o 42.290 109.070 SOURCE3 6 2.3605
4583 n4-s4-n4 37.790 94.610 SOURCE3 1 0.0000
4584 n4-s4-o 39.520 104.910 SOURCE3 3 0.4370
4585 na-s4-na 39.810 103.100 SOURCE3 1
4586 na-s4-o 41.620 109.750 SOURCE3 10 2.6919
4587 nh-s4-nh 43.150 92.240 SOURCE3 1 0.0000
4588 nh-s4-o 42.790 107.540 SOURCE3 3 0.0401
4589 n -s4-n 42.570 91.300 SOURCE3 1
4590 n -s4-o 42.600 105.700 SOURCE3 4 1.6857
4591 no-s4-no 39.760 83.400 SOURCE3 1 0.0000
4592 no-s4-o 39.370 103.580 SOURCE3 3 1.5109
4593 oh-s4-oh 43.170 100.340 SOURCE3 1
4594 o -s4-o 46.570 110.610 SOURCE3 5 3.6413
4595 o -s4-oh 43.430 110.130 SOURCE4 10 0.5760
4596 o -s4-os 43.590 109.020 SOURCE3 8 1.5005
4597 o -s4-p2 37.660 106.770 SOURCE3 1
4598 o -s4-p3 39.430 106.510 SOURCE3 8 4.0943
4599 o -s4-p4 37.270 103.360 SOURCE3 1
4600 o -s4-p5 42.180 96.950 SOURCE3 1
4601 o -s4-s4 50.530 104.550 SOURCE3 1
4602 o -s4-s 48.850 112.220 SOURCE3 4 2.8682
4603 o -s4-s6 50.940 102.840 SOURCE3 1
4604 o -s4-sh 47.960 107.510 SOURCE3 3 0.7511
4605 os-s4-os 44.590 93.680 SOURCE3 2 2.4166
4606 o -s4-ss 47.560 109.490 SOURCE3 5 1.8509
4607 p2-s4-p2 38.360 92.620 SOURCE3 1
4608 p3-s4-p3 39.590 95.710 SOURCE3 2 1.2239
4609 p5-s4-p5 40.900 93.860 SOURCE3 1
4610 s4-s4-s4 65.560 90.170 SOURCE3 1
4611 s4-s4-s6 65.560 90.170 SOURCE3 1
4612 s6-s4-s6 64.380 93.520 SOURCE3 1
4613 sh-s4-sh 58.920 102.760 SOURCE3 1 0.0000
4614 sh-s4-ss 58.980 102.640 SOURCE3 1
4615 s -s4-s 60.000 108.080 SOURCE3 1 0.0000
4616 ss-s4-ss 61.190 95.470 SOURCE3 1 0.0000
4617 br-s6-br 41.990 101.570 SOURCE3 1 0.0000
4618 br-s6-c3 39.570 98.990 SOURCE3 1 0.0000
4619 br-s6-f 39.450 100.600 SOURCE2 1 0.0000
4620 br-s6-o 39.980 107.580 SOURCE3 6 0.3000
4621 c1-s6-c1 40.100 99.990 SOURCE3 1 0.0000
4622 c1-s6-o 42.610 108.230 SOURCE3 4 0.0000
4623 c2-s6-c2 38.710 102.750 SOURCE3 1
4624 c2-s6-c3 38.310 104.050 SOURCE3 1
4625 c2-s6-o 42.250 106.580 SOURCE3 1
4626 c3-s6-c3 38.390 102.830 SOURCE3 7 1.2531
4627 c3-s6-ca 38.480 103.170 SOURCE3 1
4628 c3-s6-cy 39.140 94.570 SOURCE4 8 0.4183
4629 c3-s6-f 41.130 97.110 SOURCE3 1 0.0000
4630 c3-s6-hs 28.120 100.620 SOURCE3 1 0.0000
4631 c3-s6-i 31.800 97.740 SOURCE3 1 0.0000
4632 c3-s6-n2 39.680 112.950 SOURCE4 11 0.7920
4633 c3-s6-n3 41.120 101.380 SOURCE4 60 0.9507
4634 c3-s6-n 39.940 102.970 SOURCE3 4 0.8785
4635 c3-s6-n4 38.370 99.400 SOURCE3 3 0.4695
4636 c3-s6-na 39.840 102.810 SOURCE3 10 3.1256
4637 c3-s6-nh 39.880 104.310 SOURCE4 34 1.5848
4638 c3-s6-no 37.590 99.570 SOURCE3 1 0.0000
4639 c3-s6-o 41.660 108.320 SOURCE3 112 1.8014
4640 c3-s6-oh 42.370 98.600 SOURCE4 42 0.8366
4641 c3-s6-os 42.970 96.320 SOURCE4 30 0.4539
4642 c3-s6-p2 35.860 106.470 SOURCE3 1
4643 c3-s6-p3 37.690 103.400 SOURCE3 3 0.8516
4644 c3-s6-p4 35.150 104.120 SOURCE3 1
4645 c3-s6-p5 38.150 103.460 SOURCE3 1
4646 c3-s6-s4 48.920 98.100 SOURCE3 1
4647 c3-s6-s 48.070 104.500 SOURCE3 1 0.0000
4648 c3-s6-s6 47.990 101.950 SOURCE3 1
4649 c3-s6-sh 47.570 101.840 SOURCE3 1 0.0000
4650 c3-s6-ss 47.260 102.470 SOURCE3 3 1.7451
4651 ca-s6-ca 38.670 103.080 SOURCE3 1
4652 ca-s6-o 42.780 104.070 SOURCE4 59 0.5636
4653 c -s6-c3 37.620 101.240 SOURCE3 1
4654 c -s6-c 36.960 99.820 SOURCE3 1
4655 cc-s6-o 42.850 103.630 SOURCE4 9 0.5934
4656 cl-s6-cl 38.290 101.250 SOURCE3 1 0.0000
4657 cl-s6-f 38.940 99.000 SOURCE2 1 0.0000
4658 cl-s6-o 39.360 107.660 SOURCE3 4 0.0000
4659 c -s6-o 40.020 107.970 SOURCE3 1
4660 c -s6-os 40.270 102.120 SOURCE3 1
4661 cx-s6-cx 53.940 54.700 SOURCE2 1 0.0000
4662 cy-s6-o 39.940 110.220 SOURCE4 20 1.1009
4663 f -s6-f 44.300 94.700 SOURCE2 3 0.9899
4664 f -s6-o 45.290 106.480 SOURCE3 2 0.0000
4665 hs-s6-hs 22.430 99.020 SOURCE3 2 0.0595
4666 hs-s6-n1 34.230 97.270 HF/6-31G* 1
4667 hs-s6-o 32.480 107.600 SOURCE3 10 0.0343
4668 i -s6-i 33.730 99.250 SOURCE3 1
4669 i -s6-o 29.870 109.740 SOURCE3 2 0.0000
4670 n1-s6-n1 52.370 95.520 HF/6-31G* 1
4671 n1-s6-o 49.300 107.520 HF/6-31G* 1
4672 n2-s6-n2 47.050 98.610 SOURCE3 1
4673 n2-s6-o 45.100 116.410 SOURCE3 3 5.0830
4674 n2-s6-oh 44.890 106.960 SOURCE3 2 0.0000
4675 n2-s6-os 45.860 103.250 SOURCE3 1
4676 n3-s6-n3 44.730 98.570 SOURCE4 7 0.2690
4677 n3-s6-o 45.610 106.800 SOURCE3 14 1.7908
4678 n3-s6-os 45.580 99.260 SOURCE4 8 0.5141
4679 n4-s6-n4 37.520 101.850 SOURCE3 1 0.0000
4680 n4-s6-o 41.190 102.920 SOURCE3 10 1.5434
4681 na-s6-na 42.390 98.040 SOURCE3 1
4682 na-s6-o 44.090 105.670 SOURCE3 20 0.8019
4683 nh-s6-nh 43.940 94.560 SOURCE3 1 0.0000
4684 nh-s6-o 43.940 109.120 SOURCE3 6 0.9556
4685 n -s6-n 41.410 104.160 SOURCE3 1
4686 n -s6-o 44.260 105.910 SOURCE3 8 0.2953
4687 no-s6-no 38.320 91.630 SOURCE3 1 0.0000
4688 no-s6-o 39.210 107.430 SOURCE3 6 1.5494
4689 n -s6-os 44.300 99.230 SOURCE4 5 0.9794
4690 oh-s6-oh 46.090 100.340 SOURCE3 6 0.0076
4691 oh-s6-os 47.130 96.620 SOURCE4 26 0.6688
4692 oh-s6-p2 37.140 109.670 SOURCE3 2 0.0000
4693 o -s6-o 46.660 119.730 SOURCE4 324 2.0530
4694 o -s6-oh 46.380 108.210 SOURCE3 18 0.7437
4695 o -s6-os 46.660 107.840 SOURCE3 12 0.7025
4696 o -s6-p2 37.890 106.610 SOURCE3 1
4697 o -s6-p3 39.630 107.070 SOURCE3 22 1.0550
4698 o -s6-p4 36.540 105.670 SOURCE3 1
4699 o -s6-p5 40.380 106.640 SOURCE3 1
4700 o -s6-s4 49.910 107.850 SOURCE3 1
4701 o -s6-s 50.300 110.290 SOURCE3 6 2.2405
4702 o -s6-s6 50.330 106.070 SOURCE3 1
4703 o -s6-sh 49.520 106.810 SOURCE3 6 0.6292
4704 os-s6-os 46.800 98.700 SOURCE3 1 0.0000
4705 o -s6-ss 49.150 107.430 SOURCE3 10 1.1423
4706 p3-s6-p3 37.080 110.170 SOURCE3 4 5.3678
4707 p5-s6-p5 38.770 104.490 SOURCE3 1
4708 s4-s6-s4 61.650 101.990 SOURCE3 1
4709 s4-s6-s6 65.560 90.170 SOURCE3 1
4710 s6-s6-s6 61.260 103.290 SOURCE3 1
4711 sh-s6-sh 59.550 106.430 SOURCE3 1 0.0000
4712 sh-s6-ss 60.490 102.640 SOURCE3 1
4713 s -s6-s 60.770 109.340 SOURCE3 1 0.0000
4714 ss-s6-ss 60.590 101.820 SOURCE3 1 0.0000
4715 br-sh-hs 27.240 95.640 SOURCE3 1 0.0000
4716 c1-sh-hs 30.170 95.990 calculated_based_on_C#C-SH 0
4717 c2-sh-hs 28.660 97.080 SOURCE4 5 0.3132
4718 c3-sh-hs 28.120 96.600 SOURCE3 12 0.8009
4719 ca-sh-hs 28.980 94.840 SOURCE4 13 0.4130
4720 cc-sh-hs 29.040 95.380 SOURCE4 8 1.1410
4721 c -sh-hs 28.760 96.070 SOURCE3 6 1.1164
4722 f -sh-hs 30.090 96.500 SOURCE3 1 0.0000
4723 hs-sh-hs 23.430 93.720 SOURCE3 3 0.4777
4724 hs-sh-i 23.210 96.440 SOURCE3 1 0.0000
4725 hs-sh-n1 32.340 93.510 HF/6-31G* 1
4726 hs-sh-n2 30.110 95.820 SOURCE3 5 3.1495
4727 hs-sh-n 30.290 95.590 SOURCE3 4 3.9065
4728 hs-sh-n3 30.070 95.980 SOURCE3 3 1.1735
4729 hs-sh-n4 29.500 93.130 SOURCE3 3 0.1675
4730 hs-sh-na 30.110 97.380 SOURCE3 9 1.0223
4731 hs-sh-nh 29.730 101.110 SOURCE3 1 0.0000
4732 hs-sh-no 29.630 92.930 SOURCE3 1 0.0000
4733 hs-sh-o 30.170 109.230 SOURCE3 2 0.0068
4734 hs-sh-oh 30.500 98.640 SOURCE3 2 0.0605
4735 hs-sh-os 30.880 98.150 SOURCE3 3 0.1661
4736 hs-sh-p2 27.940 99.120 SOURCE3 10 5.4110
4737 hs-sh-p3 26.260 95.810 SOURCE3 3 0.4396
4738 hs-sh-p4 26.700 94.220 SOURCE3 4 0.7605
4739 hs-sh-p5 27.090 94.520 SOURCE3 3 0.5589
4740 hs-sh-s 32.420 102.870 SOURCE3 2 0.0000
4741 hs-sh-s4 33.290 92.160 SOURCE3 3 1.6519
4742 hs-sh-s6 33.980 93.830 SOURCE3 3 1.2561
4743 hs-sh-sh 33.890 99.070 SOURCE3 2 0.0000
4744 hs-sh-ss 33.730 99.170 SOURCE3 3 0.2457
4745 br-ss-br 41.920 102.920 SOURCE3 1 0.0000
4746 br-ss-c3 39.460 99.030 SOURCE3 1 0.0000
4747 c1-ss-c1 41.480 98.300 SOURCE2 1 0.0000
4748 c1-ss-c3 39.350 99.900 SOURCE2 1 0.0000
4749 c2-ss-c2 39.870 99.560 SOURCE3 1 0.0000
4750 c2-ss-c3 38.710 100.370 SOURCE4 100 2.3280
4751 c2-ss-cy 40.860 88.610 SOURCE4 27 0.4481
4752 c2-ss-n2 40.330 106.760 SOURCE3 1 0.0000
4753 c2-ss-na 40.680 100.510 SOURCE3 6 6.9702
4754 c2-ss-os 43.660 89.760 SOURCE3 1 0.0000
4755 c2-ss-ss 51.300 92.260 SOURCE3 1 0.0000
4756 c3-ss-c3 37.940 99.920 SOURCE3 14 2.0723
4757 c3-ss-ca 38.040 102.120 SOURCE4 161 1.3084
4758 c3-ss-cc 38.610 100.850 SOURCE4 74 1.3149
4759 c3-ss-cd 38.730 100.210 SOURCE4 13 1.3340
4760 c3-ss-cl 37.940 99.400 SOURCE2 1 0.0000
4761 c3-ss-cy 38.750 94.320 SOURCE4 62 0.3646
4762 c3-ss-f 39.670 97.490 SOURCE3 1 0.0000
4763 c3-ss-i 35.060 100.000 SOURCE3 1 0.0000
4764 c3-ss-n1 41.250 98.440 HF/6-31G* 1
4765 c3-ss-n2 41.260 96.420 SOURCE3 5 1.3604
4766 c3-ss-n3 40.110 98.830 SOURCE3 3 0.2909
4767 c3-ss-n 39.860 100.300 SOURCE3 4 0.6579
4768 c3-ss-n4 39.380 97.790 SOURCE3 3 0.2002
4769 c3-ss-na 39.740 100.140 SOURCE3 12 1.7415
4770 c3-ss-nh 39.890 100.630 SOURCE3 1 0.0000
4771 c3-ss-no 39.050 98.620 SOURCE3 1 0.0000
4772 c3-ss-o 40.460 106.600 SOURCE3 2 1.6714
4773 c3-ss-oh 40.850 98.280 SOURCE3 2 1.4326
4774 c3-ss-os 40.650 98.210 SOURCE3 4 1.7097
4775 c3-ss-p2 39.660 98.410 SOURCE3 8 0.9454
4776 c3-ss-p3 37.720 98.700 SOURCE3 3 0.0356
4777 c3-ss-p4 38.030 98.160 SOURCE3 4 0.1361
4778 c3-ss-p5 37.500 100.220 SOURCE4 23 1.1410
4779 c3-ss-s4 47.600 96.370 SOURCE3 3 0.0202
4780 c3-ss-s 47.470 101.900 SOURCE3 1 0.0000
4781 c3-ss-s6 48.260 96.760 SOURCE3 3 1.5680
4782 c3-ss-sh 47.800 101.930 SOURCE3 1 0.0000
4783 c3-ss-ss 47.780 103.100 SOURCE4 70 1.3377
4784 ca-ss-ca 39.270 98.710 SOURCE4 97 1.2321
4785 ca-ss-cc 41.730 89.010 SOURCE4 88 1.2324
4786 ca-ss-cd 41.420 90.360 SOURCE4 46 0.9833
4787 ca-ss-cl 37.980 101.050 SOURCE3 1 0.0000
4788 ca-ss-n 41.150 97.160 SOURCE3 1
4789 ca-ss-na 40.520 99.320 SOURCE3 1
4790 ca-ss-nc 43.300 94.760 SOURCE3 1 0.0000
4791 ca-ss-nd 43.300 94.760 SOURCE3 1 same_as_ca-ss-nc
4792 ca-ss-ss 47.820 104.900 SOURCE4 19 0.8743
4793 c -ss-c2 41.060 92.430 SOURCE3 1 0.0000
4794 c -ss-c3 38.470 100.290 SOURCE3 5 2.2127
4795 c -ss-c 38.920 101.400 SOURCE3 1 0.0000
4796 c -ss-cc 41.050 92.430 SOURCE4 14 2.3600
4797 cc-ss-cc 41.930 89.910 SOURCE3 11 2.2164
4798 cc-ss-cd 41.970 89.740 SOURCE4 49 0.7509
4799 cc-ss-n 41.560 97.160 SOURCE3 1 same_as_cd-ss-n
4800 cc-ss-na 40.910 99.330 SOURCE3 18 same_as_cd-ss-na
4801 cc-ss-nc 44.100 93.610 SOURCE4 10 0.8252
4802 cc-ss-os 41.600 98.810 SOURCE3 2 2.1583
4803 cc-ss-ss 48.670 102.460 SOURCE3 2 0.0000
4804 cd-ss-cd 41.930 89.910 SOURCE3 11 2.2164
4805 cd-ss-n 41.560 97.160 SOURCE3 1 0.0000
4806 cd-ss-na 40.910 99.330 SOURCE3 18 2.5847
4807 cd-ss-nd 43.630 95.660 SOURCE3 3 0.0000
4808 cd-ss-os 41.600 98.810 SOURCE3 2 same_as_cc-ss-os
4809 cd-ss-ss 50.980 93.360 SOURCE4 11 0.3795
4810 cl-ss-cl 37.900 103.370 SOURCE3 1 0.0000
4811 cx-ss-cx 54.740 48.300 SOURCE2 1 0.0000
4812 f -ss-f 41.410 98.300 SOURCE2 1 0.0000
4813 f -ss-ss 47.400 108.300 SOURCE2 1 0.0000
4814 i -ss-i 36.380 106.290 SOURCE3 1 0.0000
4815 n1-ss-n1 45.720 96.960 HF/6-31G* 1
4816 n2-ss-n2 44.500 96.750 SOURCE3 1 0.0000
4817 n3-ss-n3 41.610 102.340 SOURCE3 1 0.0000
4818 n4-ss-n4 39.760 101.190 SOURCE3 1 0.0000
4819 na-ss-na 41.250 102.810 SOURCE3 1 0.0000
4820 nc-ss-nc 46.990 97.750 SOURCE4 8 0.3345
4821 nd-ss-nd 46.580 99.500 SOURCE2 1 same_as_nc-ss-nc
4822 nh-ss-nh 40.860 107.890 SOURCE3 1 0.0000
4823 n -ss-n 41.570 103.100 SOURCE3 1 0.0000
4824 no-ss-no 38.430 106.430 SOURCE3 1 0.0000
4825 oh-ss-oh 42.690 104.250 SOURCE3 1 0.0000
4826 o -ss-o 43.680 119.300 SOURCE2 1 0.0000
4827 o -ss-p5 38.880 106.410 SOURCE3 1 0.0000
4828 o -ss-s6 49.380 105.390 SOURCE3 1
4829 os-ss-os 42.400 102.990 SOURCE3 1 0.0000
4830 o -ss-ss 49.130 112.700 SOURCE2 1 0.0000
4831 p2-ss-p2 41.220 99.520 SOURCE3 1 0.0000
4832 p3-ss-p3 37.800 101.670 SOURCE3 1
4833 p5-ss-p5 40.330 89.830 SOURCE3 1 0.0000
4834 s4-ss-s4 60.990 96.080 SOURCE3 1 0.0000
4835 s4-ss-s6 60.060 101.260 SOURCE3 1
4836 s6-ss-s6 60.590 101.810 SOURCE3 1 0.0000
4837 sh-ss-sh 60.410 107.540 SOURCE3 1 0.0000
4838 sh-ss-ss 60.950 106.530 SOURCE3 1
4839 s -ss-s 57.790 115.040 SOURCE3 1
4840 ss-ss-ss 60.570 108.760 SOURCE4 8 0.2385
4841 c3-sx-ca 38.700 96.410 SOURCE4 13 0.3130
4842 c3-sx-cc 39.120 95.110 SOURCE4 17 0.6557
4843 c3-sx-ce 39.300 94.950 SOURCE3 3 0.0007
4844 c3-sx-cf 39.300 94.950 SOURCE3 3 same_as_c3-sx-ce
4845 c3-sx-ne 40.880 90.060 SOURCE3 5 1.9627
4846 c3-sx-nf 40.880 90.060 SOURCE3 5 same_as_c3-sx-ne
4847 c3-sx-o 40.630 107.880 SOURCE3 30 0.8721
4848 c3-sx-pe 38.060 94.320 SOURCE3 7 0.5547
4849 c3-sx-pf 38.060 94.320 SOURCE3 7 same_as_c3-sx-pe
4850 c3-sx-px 36.710 96.460 SOURCE3 3 1.3351
4851 c3-sx-py 36.650 95.670 SOURCE3 1 0.0000
4852 c3-sx-sx 45.310 91.470 SOURCE3 4 1.9919
4853 c3-sx-sy 46.490 95.470 SOURCE3 3 2.8422
4854 ca-sx-ca 38.770 95.210 SOURCE3 1 0.0000
4855 ca-sx-o 40.550 106.890 SOURCE4 25 0.5562
4856 c -sx-c3 38.800 92.710 SOURCE3 3 0.3095
4857 c -sx-c 39.310 86.850 SOURCE3 1 0.0000
4858 cc-sx-o 41.250 104.490 SOURCE4 17 1.7759
4859 ce-sx-ce 39.430 94.960 SOURCE3 1 0.0000
4860 ce-sx-o 40.910 107.470 SOURCE3 5 0.3128
4861 cf-sx-cf 39.430 94.960 SOURCE3 1 same_as_ce-sx-ce
4862 cf-sx-o 40.910 107.470 SOURCE3 5 same_as_ce-sx-o
4863 c -sx-o 39.710 106.170 SOURCE3 5 0.9477
4864 ne-sx-ne 41.530 90.170 SOURCE3 1 0.0000
4865 ne-sx-o 40.900 109.200 SOURCE3 7 1.4542
4866 nf-sx-nf 41.530 90.170 SOURCE3 1 same_as_ne-sx-ne
4867 nf-sx-o 40.900 109.200 SOURCE3 7 same_as_ne-sx-o
4868 o -sx-pe 38.070 106.430 SOURCE3 9 2.8345
4869 o -sx-pf 38.070 106.430 SOURCE3 9 same_as_o-sx-pe
4870 o -sx-px 37.160 104.770 SOURCE3 3 1.9810
4871 o -sx-py 36.140 109.130 SOURCE3 7 5.6840
4872 o -sx-sx 44.100 104.650 SOURCE3 6 3.0524
4873 o -sx-sy 47.070 103.410 SOURCE3 5 0.9618
4874 pe-sx-pe 38.750 92.620 SOURCE3 1 0.0000
4875 pf-sx-pf 38.750 92.620 SOURCE3 1 same_as_pe-sx-pe
4876 py-sx-py 43.010 69.230 SOURCE3 3 17.4143
4877 sx-sx-sx 58.780 84.900 SOURCE3 1 0.0000
4878 sy-sx-sy 59.380 93.520 SOURCE3 1 0.0000
4879 c3-sy-ca 38.000 103.860 SOURCE4 54 0.3180
4880 c3-sy-cc 38.280 102.190 SOURCE4 12 1.5324
4881 c3-sy-ce 38.030 103.810 SOURCE3 3 0.3368
4882 c3-sy-cf 38.030 103.810 SOURCE3 3 same_as_c3-sy-ce
4883 c3-sy-ne 39.420 103.120 SOURCE3 5 4.1882
4884 c3-sy-nf 39.420 103.120 SOURCE3 5 same_as_c3-sy-ne
4885 c3-sy-o 41.280 108.480 SOURCE3 62 0.8576
4886 c3-sy-pe 35.490 106.030 SOURCE3 6 2.6117
4887 c3-sy-pf 35.490 106.030 SOURCE3 6 same_as_c3-sy-pe
4888 c3-sy-px 35.450 103.620 SOURCE3 3 0.7078
4889 c3-sy-py 36.330 103.390 SOURCE3 3 0.4563
4890 c3-sy-sx 44.560 104.640 SOURCE3 3 4.6276
4891 c3-sy-sy 45.480 100.780 SOURCE3 4 1.1633
4892 ca-sy-ca 37.950 104.040 SOURCE4 25 2.0762
4893 ca-sy-cc 37.720 105.090 SOURCE4 5 0.3628
4894 ca-sy-n3 40.110 102.480 SOURCE4 180 1.0802
4895 ca-sy-n 39.350 105.450 SOURCE4 51 1.1497
4896 ca-sy-ne 39.330 103.470 SOURCE4 11 1.6071
4897 ca-sy-nh 39.330 105.590 SOURCE4 78 1.5805
4898 ca-sy-o 41.200 108.730 SOURCE3 26 1.2638
4899 ca-sy-oh 41.070 101.250 SOURCE4 23 0.9100
4900 ca-sy-os 42.320 92.980 SOURCE3 1 0.0000
4901 c -sy-c3 37.600 101.250 SOURCE3 3 1.1850
4902 c -sy-c 37.060 99.810 SOURCE3 1 0.0000
4903 cc-sy-n3 40.090 102.390 SOURCE4 17 0.6395
4904 cc-sy-o 41.420 107.270 SOURCE4 62 0.9782
4905 cd-sy-n3 40.140 102.730 SOURCE4 13 0.5722
4906 cd-sy-nh 41.070 97.200 SOURCE4 6 0.2429
4907 cd-sy-o 41.360 108.420 SOURCE4 38 0.6229
4908 ce-sy-ce 38.220 102.780 SOURCE3 1 0.0000
4909 ce-sy-o 41.510 107.250 SOURCE3 10 0.5477
4910 cf-sy-cf 38.220 102.780 SOURCE3 1 same_as_ce-sy-ce
4911 cf-sy-o 41.510 107.250 SOURCE3 10 same_as_ce-sy-o
4912 c -sy-o 40.090 107.230 SOURCE3 10 0.8425
4913 f -sy-o 45.090 105.600 SOURCE4 7 0.2000
4914 n2-sy-o 43.410 123.530 SOURCE4 6 1.2388
4915 n3-sy-ne 41.520 102.400 SOURCE4 5 1.3390
4916 n3-sy-o 44.080 107.110 SOURCE4 375 1.1257
4917 na-sy-na 42.390 98.040 SOURCE3 1
4918 nc-sy-nc 47.080 98.040 SOURCE3 2
4919 nd-sy-nd 47.080 98.040 SOURCE3 2
4920 ne-sy-ne 41.660 98.620 SOURCE3 1 0.0000
4921 ne-sy-o 43.100 107.060 SOURCE3 14 2.2705
4922 nf-sy-nf 41.660 98.620 SOURCE3 1 same_as_ne-sy-ne
4923 nf-sy-o 43.100 107.060 SOURCE3 14 same_as_ne-sy-o
4924 nh-sy-o 43.910 106.380 SOURCE4 123 1.6517
4925 n -sy-o 43.660 107.500 SOURCE4 61 1.8720
4926 o -sy-o 45.300 121.880 SOURCE3 46 0.9495
4927 o -sy-oh 45.210 106.930 SOURCE3 8 0.7424
4928 o -sy-os 44.040 108.310 SOURCE4 7 0.1222
4929 o -sy-pe 37.280 106.900 SOURCE3 12 1.4524
4930 o -sy-pf 37.280 106.900 SOURCE3 12 same_as_o-sy-pe
4931 o -sy-px 36.810 106.170 SOURCE3 6 0.7059
4932 o -sy-py 37.840 106.670 SOURCE3 10 0.6478
4933 o -sy-sx 46.420 106.330 SOURCE3 10 2.0456
4934 o -sy-sy 46.560 106.190 SOURCE3 12 0.1754
4935 py-sy-py 36.250 104.490 SOURCE3 1 0.0000
4936 sx-sy-sx 56.860 101.990 SOURCE3 1 0.0000
4937 sy-sy-sy 56.630 103.290 SOURCE3 1 0.0000
4938
4939 X -c -c -X 4 1.200 180.000 2.000
4940 X -c -c1-X 2 0.000 180.000 2.000
4941 X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X
4942 X -c -ch-X 2 0.000 180.000 2.000
4943 X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4944 X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4945 X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4946 X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4947 X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4948 X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
4949 X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
4950 X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
4951 X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
4952 X -c -cc-X 4 11.500 180.000 2.000 statistic value
4953 X -c -cd-X 4 11.500 180.000 2.000 statistic value
4954 X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh)
4955 X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X
4956 X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X
4957 X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X
4958 X -c -ne-X 2 0.400 180.000 2.000 single bond
4959 X -c -nf-X 2 0.400 180.000 2.000 single bond
4960 X -c -na-X 4 5.800 180.000 -2.000
4961 X -c -na-X 4 1.400 180.000 4.000
4962 X -c -no-X 4 1.800 180.000 2.000
4963 X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999
4964 X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999
4965 X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X
4966 X -c -pc-X 2 4.000 180.000 2.000 estimated
4967 X -c -pd-X 2 4.000 180.000 2.000 estimated
4968 X -c -pe-X 2 0.000 180.000 2.000 single bond
4969 X -c -pf-X 2 0.000 180.000 2.000 single bond
4970 X -c -p3-X 4 6.200 180.000 2.000
4971 X -c -p4-X 4 5.400 180.000 2.000
4972 X -c -px-X 4 5.400 180.000 2.000
4973 X -c -p5-X 4 4.000 0.000 2.000
4974 X -c -py-X 4 4.000 0.000 2.000
4975 X -c -sh-X 2 4.500 180.000 2.000
4976 X -c -ss-X 2 6.200 180.000 2.000
4977 X -c -s4-X 4 0.800 180.000 2.000
4978 X -c -sx-X 4 0.800 180.000 2.000
4979 X -c -s6-X 6 3.000 0.000 2.000
4980 X -c -sy-X 6 3.000 0.000 2.000
4981 X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds
4982 X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
4983 X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
4984 X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
4985 X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
4986 X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
4987 X -c1-c2-X 2 0.000 180.000 2.000
4988 X -c1-c3-X 3 0.000 180.000 2.000
4989 X -c1-ca-X 2 0.000 180.000 2.000
4990 X -c1-cb-X 2 0.000 180.000 2.000
4991 X -c1-cc-X 2 0.000 180.000 2.000
4992 X -c1-cd-X 2 0.000 180.000 2.000
4993 X -c1-ce-X 2 0.000 180.000 2.000
4994 X -c1-cf-X 2 0.000 180.000 2.000
4995 X -c1-cu-X 2 0.000 180.000 2.000
4996 X -c1-cv-X 2 0.000 180.000 2.000
4997 X -c1-cx-X 3 0.000 180.000 2.000
4998 X -c1-cy-X 3 0.000 180.000 2.000
4999 X -c1-n -X 2 0.000 180.000 2.000
5000 X -c1-n2-X 1 0.000 180.000 2.000
5001 X -c1-n3-X 2 0.000 180.000 2.000
5002 X -c1-n4-X 3 0.000 180.000 2.000
5003 X -c1-na-X 2 0.000 180.000 2.000
5004 X -c1-nb-X 2 0.000 180.000 2.000
5005 X -c1-nc-X 2 0.000 180.000 2.000
5006 X -c1-nd-X 2 0.000 180.000 2.000
5007 X -c1-ne-X 2 0.000 180.000 2.000
5008 X -c1-nf-X 2 0.000 180.000 2.000
5009 X -c1-nh-X 2 0.000 180.000 2.000
5010 X -c1-no-X 2 0.000 180.000 2.000
5011 X -c1-oh-X 1 0.000 180.000 2.000
5012 X -c1-os-X 1 0.000 180.000 2.000
5013 X -c1-p2-X 1 0.000 180.000 2.000
5014 X -c1-pb-X 1 0.000 180.000 2.000
5015 X -c1-pc-X 1 0.000 180.000 2.000
5016 X -c1-pd-X 1 0.000 180.000 2.000
5017 X -c1-pe-X 1 0.000 180.000 2.000
5018 X -c1-pf-X 1 0.000 180.000 2.000
5019 X -c1-p3-X 2 0.000 180.000 2.000
5020 X -c1-p4-X 2 0.000 180.000 2.000
5021 X -c1-px-X 2 0.000 180.000 2.000
5022 X -c1-p5-X 3 0.000 180.000 2.000
5023 X -c1-py-X 3 0.000 180.000 2.000
5024 X -c1-s2-X 1 0.000 180.000 2.000
5025 X -c1-sh-X 1 0.000 180.000 2.000
5026 X -c1-ss-X 1 0.000 180.000 2.000
5027 X -c1-s4-X 2 0.000 180.000 2.000
5028 X -c1-sx-X 2 0.000 180.000 2.000
5029 X -c1-s6-X 3 0.000 180.000 2.000
5030 X -c1-sy-X 3 0.000 180.000 2.000
5031 X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
5032 X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
5033 X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
5034 X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
5035 X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
5036 X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
5037 X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94
5038 X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94
5039 X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94
5040 X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230
5041 X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6
5042 X -c2-n -X 4 2.600 180.000 2.000
5043 X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99
5044 X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99
5045 X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99
5046 X -ce-ne-X 2 1.600 180.000 2.000 single bond
5047 X -cf-nf-X 2 1.600 180.000 2.000 single bond
5048 X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94
5049 X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94
5050 X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94
5051 X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94
5052 X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94
5053 X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94
5054 X -c2-n3-X 4 1.200 180.000 2.000 intrpol.
5055 X -c2-n4-X 6 0.000 180.000 3.000 intrpol.
5056 X -c2-na-X 4 2.500 180.000 2.000
5057 X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94
5058 X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94
5059 X -c2-nh-X 4 2.700 180.000 2.000
5060 X -c2-no-X 4 3.000 180.000 2.000
5061 X -c2-oh-X 2 2.100 180.000 2.000 parm99
5062 X -c2-os-X 2 2.100 180.000 2.000 parm99
5063 X -c2-p2-X 2 13.300 180.000 2.000 double bond
5064 X -c2-pe-X 2 13.300 180.000 2.000 double bond
5065 X -c2-pf-X 2 13.300 180.000 2.000 double bond
5066 X -ce-pf-X 2 13.300 180.000 2.000 double bond
5067 X -ce-pe-X 2 1.900 180.000 2.000 single bond
5068 X -cf-pf-X 2 1.900 180.000 2.000 single bond
5069 X -c2-pc-X 2 9.500 180.000 2.000 estimated
5070 X -c2-pd-X 2 9.500 180.000 2.000 estimated
5071 X -cc-pc-X 2 9.500 180.000 2.000 estimated
5072 X -cc-pd-X 2 9.500 180.000 2.000 estimated
5073 X -cd-pc-X 2 9.500 180.000 2.000 estimated
5074 X -cd-pd-X 2 9.500 180.000 2.000 estimated
5075 X -c2-p3-X 4 1.800 180.000 2.000
5076 X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
5077 X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
5078 X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
5079 X -c2-px-X 4 1.300 0.000 2.000
5080 X -ce-px-X 4 1.300 0.000 2.000
5081 X -cf-px-X 4 1.300 0.000 2.000
5082 X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
5083 X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
5084 X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
5085 X -c2-py-X 6 8.600 180.000 2.000
5086 X -ce-py-X 6 8.600 180.000 2.000
5087 X -cf-py-X 6 8.600 180.000 2.000
5088 X -c2-sh-X 2 1.000 180.000 2.000
5089 X -c2-ss-X 2 2.200 180.000 2.000
5090 X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
5091 X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
5092 X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
5093 X -c2-sx-X 4 2.400 0.000 2.000
5094 X -ce-sx-X 4 2.400 0.000 2.000
5095 X -cf-sx-X 4 2.400 0.000 2.000
5096 X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
5097 X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
5098 X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
5099 X -c2-sy-X 6 7.600 180.000 2.000
5100 X -ce-sy-X 6 7.600 180.000 2.000
5101 X -cf-sy-X 6 7.600 180.000 2.000
5102 X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230
5103 X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X
5104 X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X
5105 X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230
5106 X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230
5107 X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
5108 X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
5109 X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230
5110 X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230
5111 X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230
5112 X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999
5113 X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230
5114 X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230
5115 X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
5116 X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230
5117 X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230
5118 X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230
5119 X -c3-p2-X 3 0.800 180.000 2.000
5120 X -c3-pe-X 3 0.800 180.000 2.000
5121 X -c3-pf-X 3 0.800 180.000 2.000
5122 X -c3-p3-X 6 0.800 0.000 3.000
5123 X -c3-p4-X 6 0.800 0.000 3.000
5124 X -c3-px-X 6 0.800 0.000 3.000
5125 X -c3-p5-X 9 0.200 0.000 3.000
5126 X -c3-py-X 9 0.200 0.000 3.000
5127 X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230
5128 X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230
5129 X -c3-s4-X 6 1.200 0.000 3.000
5130 X -c3-sx-X 6 1.200 0.000 3.000
5131 X -c3-s6-X 9 1.300 0.000 3.000
5132 X -c3-sy-X 9 1.300 0.000 3.000
5133 X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X
5134 X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X
5135 X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
5136 X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
5137 X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
5138 X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol.
5139 X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol.
5140 X -ca-n -X 4 1.800 180.000 2.000
5141 X -ca-n2-X 2 0.000 180.000 3.000
5142 X -ca-ne-X 2 0.000 180.000 3.000
5143 X -ca-nf-X 2 0.000 180.000 3.000
5144 X -ca-n4-X 4 7.000 0.000 2.000
5145 X -ca-na-X 4 1.200 180.000 2.000
5146 X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X
5147 X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X
5148 X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X
5149 X -ca-nh-X 4 4.200 180.000 2.000
5150 X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
5151 X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
5152 X -ca-no-X 4 2.400 180.000 2.000
5153 X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99
5154 X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X
5155 X -ca-p2-X 2 1.200 180.000 2.000
5156 X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X
5157 X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X
5158 X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol
5159 X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol
5160 X -ca-p3-X 4 0.000 180.000 2.000
5161 X -ca-p4-X 4 2.100 180.000 2.000
5162 X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X
5163 X -ca-p5-X 6 8.800 180.000 2.000
5164 X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X
5165 X -ca-sh-X 2 0.000 180.000 2.000
5166 X -ca-ss-X 2 0.800 180.000 2.000
5167 X -ca-s4-X 4 1.200 0.000 2.000
5168 X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X
5169 X -ca-s6-X 6 7.800 180.000 2.000
5170 X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X
5171 X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94
5172 X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94
5173 X -n -n -X 4 4.600 0.000 2.000
5174 X -n -n2-X 2 0.800 0.000 2.000
5175 X -n -ne-X 2 0.800 0.000 2.000
5176 X -n -nf-X 2 0.800 0.000 2.000
5177 X -n -n3-X 4 4.300 0.000 2.000
5178 X -n -n4-X 4 3.800 0.000 2.000
5179 X -n -na-X 4 2.800 0.000 2.000
5180 X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol.
5181 X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol.
5182 X -n -nh-X 4 4.400 0.000 2.000
5183 X -n -no-X 4 5.500 180.000 2.000
5184 X -n -oh-X 2 3.000 0.000 2.000
5185 X -n -os-X 2 2.200 0.000 2.000
5186 X -n -p2-X 2 2.000 180.000 2.000
5187 X -n -pe-X 2 2.000 180.000 2.000
5188 X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol.
5189 X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol.
5190 X -n -pd-X 2 2.000 180.000 2.000
5191 X -n -p3-X 4 9.000 0.000 2.000
5192 X -n -p4-X 4 1.300 0.000 2.000
5193 X -n -px-X 4 1.300 0.000 2.000
5194 X -n -p5-X 6 13.200 180.000 2.000
5195 X -n -py-X 6 13.200 180.000 2.000
5196 X -n -sh-X 2 2.200 0.000 2.000
5197 X -n -ss-X 2 3.000 0.000 2.000
5198 X -n -s4-X 4 6.000 0.000 3.000
5199 X -n -sx-X 4 6.000 0.000 3.000
5200 X -n -s6-X 6 6.600 180.000 2.000
5201 X -n -sy-X 6 6.600 180.000 2.000
5202 X -n1-c2-X 2 0.000 180.000 2.000
5203 X -n1-c3-X 3 0.000 180.000 2.000
5204 X -n1-ca-X 2 0.000 180.000 2.000
5205 X -n1-cb-X 2 0.000 180.000 2.000
5206 X -n1-cc-X 2 0.000 180.000 2.000
5207 X -n1-cd-X 2 0.000 180.000 2.000
5208 X -n1-ce-X 2 0.000 180.000 2.000
5209 X -n1-cf-X 2 0.000 180.000 2.000
5210 X -n1-cu-X 2 0.000 180.000 2.000
5211 X -n1-cv-X 2 0.000 180.000 2.000
5212 X -n1-cx-X 3 0.000 180.000 2.000
5213 X -n1-cy-X 3 0.000 180.000 2.000
5214 X -n1-n -X 2 0.000 180.000 2.000
5215 X -n1-n1-X 1 0.000 180.000 2.000
5216 X -n1-n2-X 1 0.000 180.000 2.000
5217 X -n1-n3-X 2 0.000 180.000 2.000
5218 X -n1-n4-X 3 0.000 180.000 2.000
5219 X -n1-na-X 2 0.000 180.000 2.000
5220 X -n1-nb-X 2 0.000 180.000 2.000
5221 X -n1-nc-X 2 0.000 180.000 2.000
5222 X -n1-nd-X 2 0.000 180.000 2.000
5223 X -n1-ne-X 2 0.000 180.000 2.000
5224 X -n1-nf-X 2 0.000 180.000 2.000
5225 X -n1-nh-X 2 0.000 180.000 2.000
5226 X -n1-no-X 2 0.000 180.000 2.000
5227 X -n1-oh-X 1 0.000 180.000 2.000
5228 X -n1-os-X 1 0.000 180.000 2.000
5229 X -n1-p2-X 1 0.000 180.000 2.000
5230 X -n1-pb-X 1 0.000 180.000 2.000
5231 X -n1-pc-X 1 0.000 180.000 2.000
5232 X -n1-pd-X 1 0.000 180.000 2.000
5233 X -n1-pe-X 1 0.000 180.000 2.000
5234 X -n1-pf-X 1 0.000 180.000 2.000
5235 X -n1-p3-X 2 0.000 180.000 2.000
5236 X -n1-p4-X 2 0.000 180.000 2.000
5237 X -n1-px-X 2 0.000 180.000 2.000
5238 X -n1-p5-X 3 0.000 180.000 2.000
5239 X -n1-py-X 3 0.000 180.000 2.000
5240 X -n1-s2-X 1 0.000 180.000 2.000
5241 X -n1-sh-X 1 0.000 180.000 2.000
5242 X -n1-ss-X 1 0.000 180.000 2.000
5243 X -n1-s4-X 2 0.000 180.000 2.000
5244 X -n1-sx-X 2 0.000 180.000 2.000
5245 X -n1-s6-X 3 0.000 180.000 2.000
5246 X -n1-sy-X 3 0.000 180.000 2.000
5247 X -n2-n2-X 1 3.000 180.000 -2.000 double bond
5248 X -n2-n2-X 1 2.800 0.000 1.000 double bond
5249 X -n2-ne-X 1 3.000 180.000 -2.000 double bond
5250 X -n2-ne-X 1 2.800 0.000 1.000 double bond
5251 X -n2-nf-X 1 3.000 180.000 -2.000 double bond
5252 X -n2-nf-X 1 2.800 0.000 1.000 double bond
5253 X -ne-nf-X 1 3.000 180.000 -2.000 double bond
5254 X -ne-nf-X 1 2.800 0.000 1.000 double bond
5255 X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol
5256 X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol
5257 X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol
5258 X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol
5259 X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol
5260 X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
5261 X -n2-nc-X 1 2.800 0.000 1.000
5262 X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
5263 X -n2-nd-X 1 2.800 0.000 1.000
5264 X -n2-n3-X 2 12.200 180.000 2.000
5265 X -ne-n3-X 2 12.200 180.000 2.000
5266 X -nf-n3-X 2 12.200 180.000 2.000
5267 X -n2-n4-X 3 24.000 180.000 2.000
5268 X -ne-n4-X 3 24.000 180.000 2.000
5269 X -nf-n4-X 3 24.000 180.000 2.000
5270 X -n2-na-X 2 3.400 180.000 2.000
5271 X -ne-na-X 2 3.400 180.000 2.000
5272 X -nf-na-X 2 3.400 180.000 2.000
5273 X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol.
5274 X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol.
5275 X -n2-nh-X 2 5.600 180.000 2.000
5276 X -ne-nh-X 2 5.600 180.000 2.000
5277 X -nf-nh-X 2 5.600 180.000 2.000
5278 X -n2-no-X 2 1.500 180.000 2.000
5279 X -ne-no-X 2 1.500 180.000 2.000
5280 X -nf-no-X 2 1.500 180.000 2.000
5281 X -n2-oh-X 1 3.200 180.000 2.000
5282 X -ne-oh-X 1 3.200 180.000 2.000
5283 X -nf-oh-X 1 3.200 180.000 2.000
5284 X -n2-os-X 1 3.000 180.000 2.000
5285 X -ne-os-X 1 3.000 180.000 2.000
5286 X -nf-os-X 1 3.000 180.000 2.000
5287 X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol.
5288 X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol.
5289 X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
5290 X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol.
5291 X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
5292 X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
5293 X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol.
5294 X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol.
5295 X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
5296 X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
5297 X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
5298 X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
5299 X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
5300 X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
5301 X -ne-pe-X 1 0.600 0.000 1.000 single bond
5302 X -nf-pf-X 1 0.600 0.000 1.000 single bond
5303 X -n2-p3-X 2 4.200 180.000 2.000
5304 X -n2-p4-X 2 13.300 180.000 2.000 estimated !!!
5305 X -ne-p4-X 2 13.300 180.000 2.000 estimated !!!
5306 X -nf-p4-X 2 13.300 180.000 2.000 estimated !!!
5307 X -n2-p5-X 3 20.000 180.000 2.000 estimated !!!
5308 X -ne-p5-X 3 3.000 180.000 3.000
5309 X -nf-p5-X 3 3.000 180.000 3.000
5310 X -ne-px-X 3 3.000 180.000 3.000
5311 X -nf-px-X 3 3.000 180.000 3.000
5312 X -n2-sh-X 1 2.100 180.000 2.000
5313 X -ne-sh-X 1 2.100 180.000 2.000
5314 X -nf-sh-X 1 2.100 180.000 2.000
5315 X -n2-ss-X 1 2.800 180.000 -2.000
5316 X -n2-ss-X 1 1.300 180.000 1.000
5317 X -ne-ss-X 1 2.800 180.000 -2.000
5318 X -ne-ss-X 1 1.300 180.000 1.000
5319 X -nf-ss-X 1 2.800 180.000 -2.000
5320 X -nf-ss-X 1 1.300 180.000 1.000
5321 X -n2-s4-X 2 13.300 180.000 2.000 estimated !!!
5322 X -ne-sx-X 2 3.000 180.000 3.000
5323 X -nf-sx-X 2 3.000 180.000 3.000
5324 X -n2-s6-X 3 20.000 180.000 2.000 estimated !!!
5325 X -ne-sy-X 3 1.500 180.000 -3.000
5326 X -ne-sy-X 3 20.400 180.000 1.000
5327 X -nf-sy-X 3 1.500 180.000 -3.000
5328 X -nf-sy-X 3 20.400 180.000 1.000
5329 X -n3-n3-X 4 9.000 0.000 2.000
5330 X -n3-n4-X 6 1.500 0.000 3.000
5331 X -n3-na-X 4 6.400 0.000 2.000
5332 X -n3-nh-X 4 7.600 0.000 2.000
5333 X -n3-no-X 4 16.000 180.000 2.000
5334 X -n3-oh-X 1 2.200 0.000 2.000
5335 X -n3-os-X 1 1.800 0.000 2.000
5336 X -n3-p2-X 2 6.400 180.000 2.000
5337 X -n3-pe-X 2 6.400 180.000 2.000
5338 X -n3-pf-X 2 6.400 180.000 2.000
5339 X -n3-p3-X 4 9.400 0.000 2.000
5340 X -n3-p4-X 4 8.400 180.000 2.000
5341 X -n3-px-X 4 8.400 180.000 2.000
5342 X -n3-p5-X 6 18.000 180.000 2.000
5343 X -n3-py-X 6 18.000 180.000 2.000
5344 X -n3-sh-X 1 3.100 0.000 2.000
5345 X -n3-ss-X 1 2.600 0.000 2.000
5346 X -n3-s4-X 4 15.000 0.000 2.000
5347 X -n3-sx-X 4 15.000 0.000 2.000
5348 X -n3-s6-X 6 18.800 0.000 2.000
5349 X -n3-sy-X 6 18.800 0.000 2.000
5350 X -n4-n4-X 9 1.700 0.000 3.000
5351 X -n4-na-X 6 1.400 0.000 3.000
5352 X -n4-nh-X 6 1.100 0.000 3.000
5353 X -n4-no-X 6 0.500 180.000 3.000
5354 X -n4-oh-X 3 1.000 0.000 3.000
5355 X -n4-os-X 3 1.700 0.000 3.000
5356 X -n4-p2-X 3 0.500 180.000 3.000
5357 X -n4-pe-X 3 0.500 180.000 3.000
5358 X -n4-pf-X 3 0.500 180.000 3.000
5359 X -n4-p3-X 6 0.900 0.000 3.000
5360 X -n4-p4-X 4 0.200 0.000 3.000
5361 X -n4-px-X 4 0.200 0.000 3.000
5362 X -n4-p5-X 9 0.800 0.000 3.000
5363 X -n4-py-X 9 0.800 0.000 3.000
5364 X -n4-sh-X 3 2.000 0.000 3.000
5365 X -n4-ss-X 3 1.000 0.000 3.000
5366 X -n4-s4-X 6 1.700 0.000 3.000
5367 X -n4-sx-X 6 1.700 0.000 3.000
5368 X -n4-s6-X 9 1.200 0.000 3.000
5369 X -n4-sy-X 9 1.200 0.000 3.000
5370 X -na-na-X 4 3.600 0.000 2.000
5371 X -na-nh-X 4 4.800 0.000 2.000
5372 X -na-no-X 4 24.000 180.000 2.000
5373 X -na-oh-X 2 2.000 0.000 2.000
5374 X -na-os-X 2 1.300 0.000 2.000
5375 X -na-p2-X 1 1.000 180.000 2.000
5376 X -na-pe-X 1 1.000 180.000 2.000
5377 X -na-pf-X 1 1.000 180.000 2.000
5378 X -na-p3-X 4 5.800 0.000 2.000
5379 X -na-p4-X 4 4.400 0.000 3.000
5380 X -na-px-X 4 4.400 0.000 3.000
5381 X -na-p5-X 6 5.000 180.000 2.000
5382 X -na-py-X 6 5.000 180.000 2.000
5383 X -na-sh-X 2 3.600 0.000 2.000
5384 X -na-ss-X 2 15.600 0.000 2.000
5385 X -na-s4-X 4 4.200 0.000 2.000
5386 X -na-sx-X 4 4.200 0.000 2.000
5387 X -na-s6-X 6 22.000 180.000 2.000
5388 X -na-sy-X 6 22.000 180.000 2.000
5389 X -nh-nh-X 4 7.200 180.000 3.000
5390 X -nh-no-X 4 10.200 180.000 2.000
5391 X -nh-oh-X 2 3.000 0.000 2.000
5392 X -nh-os-X 2 3.000 0.000 1.000
5393 X -nh-p2-X 2 2.800 180.000 2.000
5394 X -nh-pe-X 2 2.800 180.000 2.000
5395 X -nh-pf-X 2 2.800 180.000 2.000
5396 X -nh-p3-X 4 9.400 0.000 2.000
5397 X -nh-p4-X 4 4.700 0.000 3.000
5398 X -nh-px-X 4 4.700 0.000 3.000
5399 X -nh-p5-X 6 4.800 0.000 2.000
5400 X -nh-py-X 6 4.800 0.000 2.000
5401 X -nh-sh-X 2 3.200 0.000 2.000
5402 X -nh-ss-X 2 4.200 0.000 2.000
5403 X -nh-s4-X 4 3.000 0.000 -2.000
5404 X -nh-s4-X 4 0.400 180.000 3.000
5405 X -nh-sx-X 4 3.000 0.000 -2.000
5406 X -nh-sx-X 4 0.400 180.000 3.000
5407 X -nh-s6-X 6 0.600 180.000 2.000
5408 X -nh-sy-X 6 0.600 180.000 2.000
5409 X -no-no-X 4 1.600 180.000 -4.000
5410 X -no-no-X 4 7.200 180.000 2.000
5411 X -no-oh-X 2 7.800 180.000 2.000
5412 X -no-os-X 2 6.000 180.000 2.000
5413 X -no-p2-X 1 0.300 180.000 2.000
5414 X -no-pe-X 1 0.300 180.000 2.000
5415 X -no-pf-X 1 0.300 180.000 2.000
5416 X -no-p3-X 4 7.600 180.000 2.000
5417 X -no-p4-X 4 2.300 180.000 2.000
5418 X -no-px-X 4 2.300 180.000 2.000
5419 X -no-p5-X 6 14.400 0.000 -2.000
5420 X -no-p5-X 6 2.400 0.000 3.000
5421 X -no-py-X 6 14.400 0.000 -2.000
5422 X -no-py-X 6 2.400 0.000 3.000
5423 X -no-sh-X 2 4.600 180.000 2.000
5424 X -no-ss-X 2 5.400 180.000 2.000
5425 X -no-s4-X 4 10.400 180.000 2.000
5426 X -no-sx-X 4 10.400 180.000 2.000
5427 X -no-s6-X 6 2.000 0.000 2.000
5428 X -no-sy-X 6 2.000 0.000 2.000
5429 X -oh-oh-X 1 1.600 0.000 2.000
5430 X -oh-os-X 1 1.600 0.000 2.000
5431 X -oh-p2-X 1 1.500 180.000 2.000
5432 X -oh-pe-X 1 1.500 180.000 2.000
5433 X -oh-pf-X 1 1.500 180.000 2.000
5434 X -oh-p3-X 2 0.800 180.000 3.000
5435 X -oh-p4-X 2 1.400 0.000 1.000
5436 X -oh-px-X 2 1.400 0.000 1.000
5437 X -oh-p5-X 3 1.600 0.000 3.000
5438 X -oh-py-X 3 1.600 0.000 3.000
5439 X -oh-sh-X 1 2.400 0.000 2.000
5440 X -oh-ss-X 1 2.400 0.000 2.000
5441 X -oh-s4-X 2 10.000 0.000 1.000
5442 X -oh-sx-X 2 10.000 0.000 1.000
5443 X -oh-s6-X 3 28.500 180.000 1.000
5444 X -oh-sy-X 3 28.500 180.000 1.000
5445 X -os-os-X 1 1.000 0.000 1.000
5446 X -os-ss-X 1 2.200 0.000 2.000
5447 X -os-sh-X 1 1.800 0.000 2.000
5448 X -os-s4-X 2 3.300 0.000 3.000
5449 X -os-sx-X 2 3.300 0.000 3.000
5450 X -os-s6-X 3 3.600 180.000 2.000
5451 X -os-sy-X 3 3.600 180.000 2.000
5452 X -os-p2-X 1 3.000 180.000 -2.000
5453 X -os-p2-X 1 2.000 180.000 1.000
5454 X -os-pe-X 1 3.000 180.000 -2.000
5455 X -os-pe-X 1 2.000 180.000 1.000
5456 X -os-pf-X 1 3.000 180.000 -2.000
5457 X -os-pf-X 1 2.000 180.000 1.000
5458 X -os-p3-X 2 4.400 0.000 2.000
5459 X -os-p4-X 2 2.100 180.000 2.000
5460 X -os-px-X 2 2.100 180.000 2.000
5461 X -os-p5-X 3 2.400 0.000 2.000
5462 X -os-py-X 3 2.400 0.000 2.000
5463 X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol.
5464 X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol.
5465 X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol.
5466 X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
5467 X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
5468 X -pe-pe-X 1 1.200 180.000 2.000 single bond
5469 X -pf-pf-X 1 1.200 180.000 2.000 single bond
5470 X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol.
5471 X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
5472 X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
5473 X -p2-p3-X 2 2.400 0.000 1.000
5474 X -pe-p3-X 2 2.400 0.000 1.000
5475 X -pf-p3-X 2 2.400 0.000 1.000
5476 X -p2-p4-X 2 13.300 180.000 2.000 estimated !!!
5477 X -pe-px-X 2 4.900 0.000 2.000
5478 X -pf-px-X 2 4.900 0.000 2.000
5479 X -p2-p5-X 3 20.000 180.000 2.000 estimated !!!
5480 X -pe-py-X 3 5.700 0.000 1.000
5481 X -pf-py-X 3 5.700 0.000 1.000
5482 X -p2-sh-X 1 1.400 180.000 2.000
5483 X -pe-sh-X 1 1.400 180.000 2.000
5484 X -pf-sh-X 1 1.400 180.000 2.000
5485 X -p2-ss-X 1 1.400 180.000 2.000
5486 X -pe-ss-X 1 1.400 180.000 2.000
5487 X -pf-ss-X 1 1.400 180.000 2.000
5488 X -p2-s4-X 2 13.300 180.000 2.000 estimated !!!
5489 X -pe-sx-X 2 3.000 0.000 2.000
5490 X -pf-sx-X 2 3.000 0.000 2.000
5491 X -p2-s6-X 3 20.000 180.000 2.000 estimated !!!
5492 X -pe-sy-X 3 1.200 180.000 3.000
5493 X -pf-sy-X 3 1.200 180.000 3.000
5494 X -p3-p3-X 4 2.000 0.000 3.000
5495 X -p3-p4-X 4 3.600 0.000 1.000
5496 X -p3-px-X 4 3.600 0.000 1.000
5497 X -p3-p5-X 6 11.000 180.000 2.000
5498 X -p3-py-X 6 11.000 180.000 2.000
5499 X -p3-sh-X 2 9.200 0.000 2.000
5500 X -p3-ss-X 2 2.300 0.000 3.000
5501 X -p3-s4-X 4 15.400 0.000 2.000
5502 X -p3-sx-X 4 15.400 0.000 2.000
5503 X -p3-s6-X 6 1.600 0.000 3.000
5504 X -p3-sy-X 6 1.600 0.000 3.000
5505 X -p4-p4-X 4 26.600 180.000 2.000 estimated !!!
5506 X -px-px-X 4 5.800 180.000 2.000
5507 X -p4-p5-X 6 39.900 180.000 2.000 estimated !!!
5508 X -px-py-X 6 1.900 180.000 2.000
5509 X -p4-s4-X 4 26.600 180.000 2.000 estimated !!!
5510 X -px-sx-X 4 3.400 0.000 1.000
5511 X -p4-s6-X 6 39.900 180.000 2.000 estimated !!!
5512 X -px-sy-X 6 0.700 0.000 3.000
5513 X -p4-sh-X 2 0.500 180.000 1.000
5514 X -px-sh-X 2 0.500 180.000 1.000
5515 X -p4-ss-X 2 1.200 180.000 2.000
5516 X -px-ss-X 2 1.200 180.000 2.000
5517 X -p5-p5-X 9 60.000 180.000 2.000 estimated !!!
5518 X -py-py-X 9 5.400 0.000 2.000
5519 X -p5-sh-X 3 0.900 0.000 3.000
5520 X -py-sh-X 3 0.900 0.000 3.000
5521 X -p5-ss-X 3 11.400 180.000 2.000
5522 X -py-ss-X 3 11.400 180.000 2.000
5523 X -p5-s4-X 6 40.000 180.000 2.000 estimated !!!
5524 X -py-sx-X 6 1.600 0.000 3.000
5525 X -p5-s6-X 9 60.000 180.000 2.000 estimated !!!
5526 X -py-sy-X 9 2.500 0.000 3.000
5527 X -sh-sh-X 1 5.600 0.000 3.000
5528 X -sh-ss-X 1 5.300 0.000 3.000
5529 X -sh-s4-X 2 1.400 0.000 3.000
5530 X -sh-sx-X 2 1.400 0.000 3.000
5531 X -sh-s6-X 3 14.000 180.000 2.000
5532 X -sh-sy-X 3 14.000 180.000 2.000
5533 X -ss-ss-X 1 0.000 0.000 3.000
5534 X -ss-s4-X 2 0.600 0.000 3.000
5535 X -ss-sx-X 2 0.600 0.000 3.000
5536 X -ss-s6-X 3 9.200 180.000 2.000
5537 X -ss-sy-X 3 9.200 180.000 2.000
5538 X -s4-s4-X 4 26.600 180.000 2.000 estimated !!!
5539 X -sx-sx-X 4 2.500 0.000 3.000
5540 X -s4-s6-X 6 40.000 180.000 2.000 estimated !!!
5541 X -sx-sy-X 6 26.000 180.000 2.000
5542 X -s6-s6-X 9 60.000 180.000 2.000 estimated !!!
5543 X -sy-sy-X 9 1.400 180.000 2.000
5544 c3-c -sh-hs 1 2.250 180.000 -2.000
5545 c3-c -sh-hs 1 1.300 180.000 1.000
5546 c2-c2-ss-c3 1 1.100 180.000 -2.000
5547 c2-c2-ss-c3 1 0.700 180.000 3.000
5548 c2-c2-n -c 1 0.650 180.000 -2.000
5549 c2-c2-n -c 1 1.200 180.000 1.000
5550 c -n -p2-c2 1 1.000 180.000 -2.000
5551 c -n -p2-c2 1 1.900 180.000 1.000
5552 n -c3-c -n 1 1.700 180.000 -1.
5553 n -c3-c -n 1 2.000 180.000 2.
5554 c -n -c3-c 1 0.850 180.000 -2.
5555 c -n -c3-c 1 0.800 0.000 1.
5556 c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94
5557 c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94
5558 c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94
5559 c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94
5560 c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94
5561 c2-ne-p5-o 1 0.00 0.0 -3.
5562 c2-ne-p5-o 1 2.30 0.0 1.
5563 c2-nf-p5-o 1 0.00 0.0 -3.
5564 c2-nf-p5-o 1 2.30 0.0 1.
5565 ce-ne-p5-o 1 0.00 0.0 -3.
5566 ce-ne-p5-o 1 2.30 0.0 1.
5567 ce-nf-p5-o 1 0.00 0.0 -3.
5568 ce-nf-p5-o 1 2.30 0.0 1.
5569 cf-ne-p5-o 1 0.00 0.0 -3.
5570 cf-ne-p5-o 1 2.30 0.0 1.
5571 cf-nf-p5-o 1 0.00 0.0 -3.
5572 cf-nf-p5-o 1 2.30 0.0 1.
5573 hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230
5574 hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE
5575 c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230
5576 c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230
5577 c3-n3-nh-ca 1 1.90 0.0 -2.
5578 c3-n3-nh-ca 1 1.90 0.0 3.
5579 c3-n3-p5-o 1 3.00 180.0 -2.
5580 c3-n3-p5-o 1 2.30 0.0 3.
5581 ca-nh-oh-ho 1 1.20 0.0 -1.
5582 ca-nh-oh-ho 2 3.00 0.0 2.
5583 oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
5584 oh-p5-os-c3 1 1.20 0.0 2. gg&gt ene.631g*/mp2
5585 os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
5586 os-p5-os-c3 1 1.20 0.0 2. gg&gt ene.631g*/mp2
5587 h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
5588 h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
5589 hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
5590 hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
5591 hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999
5592 hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999
5593 hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999
5594 hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999
5595 ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999
5596 ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999
5597 ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999
5598 ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999
5599 c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999
5600 c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999
5601 c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999
5602 c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999
5603 c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999
5604 c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999
5605 c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999
5606 c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999
5607 c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999
5608 c3-c3-os-c3 1 0.383 0.0 -3.
5609 c3-c3-os-c3 1 0.1 180.0 2.
5610 c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999
5611 c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999
5612 c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999
5613 c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999
5614 c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999
5615 c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK
5616 c3-os-c3-na 1 0.65 0.0 2. Piotr et al.
5617 o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999
5618 o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999
5619 os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK
5620 os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK
5621 os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK
5622 os-c3-c3-os 1 1.175 0.0 2. Piotr et al.
5623 os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
5624 os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
5625 oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
5626 oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
5627 f -c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
5628 f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999
5629 cl-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
5630 cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999
5631 br-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
5632 br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999
5633 h1-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999
5634 h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
5635 h1-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999
5636 h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
5637 h1-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
5638 h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
5639 h1-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
5640 h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
5641 h1-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
5642 h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
5643 hc-c3-c3-os 1 0.00 0.0 -3. Junmei et al, 1999
5644 hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
5645 hc-c3-c3-oh 1 0.00 0.0 -3. Junmei et al, 1999
5646 hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
5647 hc-c3-c3-f 1 0.00 0.0 -3. Junmei et al, 1999
5648 hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
5649 hc-c3-c3-cl 1 0.00 0.0 -3. Junmei et al, 1999
5650 hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
5651 hc-c3-c3-br 1 0.00 0.0 -3. Junmei et al, 1999
5652 hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
5653
5654 X -o -c -o 1.1 180. 2. JCC,7,(1986),230
5655 X -X -c -o 10.5 180. 2. JCC,7,(1986),230
5656 X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes
5657 X -X -n -hn 1.1 180. 2. JCC,7,(1986),230
5658 X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230
5659 X -X -na-hn 1.1 180. 2. JCC,7,(1986),230
5660 X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230
5661 X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230
5662 c -c2-c2-c3 1.1 180. 2. dac guess, 9/94
5663 c -ca-ca-c3 1.1 180. 2. dac guess, 9/94
5664 c -c3-n -hn 1.1 180. 2. Junmei et al.1999
5665 c -c3-n -o 1.1 180. 2. Junmei et al.1999
5666 c2-c2-na-c3 1.1 180. 2.
5667 c2-c -c2-c3 1.1 180. 2.
5668 c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999
5669 c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999
5670 c2-hc-c -o 1.1 180. 2. Junmei et al.1999
5671 c3-o -c -oh 1.1 180. 2.
5672 c3-c2-c2-n2 1.1 180. 2.
5673 c3-c2-c2-na 1.1 180. 2.
5674 c3-ca-ca-n2 1.1 180. 2.
5675 c3-ca-ca-na 1.1 180. 2.
5676 ca-ca-ca-c2 1.1 180. 2.
5677 ca-ca-ca-c3 1.1 180. 2.
5678 ca-ca-ca-f 1.1 180. 2. Junmei et al.1999
5679 ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999
5680 ca-ca-ca-br 1.1 180. 2. Junmei et al.1999
5681 ca-ca-ca-i 1.1 180. 2. Junmei et al.1999
5682 ca-ca-c -oh 1.1 180. 2. (not used in tyr!)
5683 ca-ca-na-c3 1.1 180. 2.
5684 ca-c -ca-c3 1.1 180. 2.
5685 ca-hc-c -o 1.1 180. 2. Junmei et al.1999
5686 ca-n2-ca-n2 1.1 180. 2. dac, 10/94
5687 hc-o -c -oh 1.1 180. 2. Junmei et al.1999
5688 hc-o -c -os 1.1 180. 2.
5689 n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94
5690 n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94
5691 na-n2-ca-n2 1.1 180. 2. dac, 10/94
5692
5693 hw ow 0000. 0000. 4. flag for fast water
5694
5695
5696 MOD4 RE
5697 h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963
5698 h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963
5699 h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963
5700 h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor
5701 h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor
5702 ha 1.4590 0.0150 Spellmeyer
5703 hc 1.4870 0.0157 OPLS
5704 hn 0.6000 0.0157 !Ferguson base pair geom.
5705 ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
5706 hp 0.6000 0.0157 same to hs (be careful !)
5707 hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP
5708 hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
5709 hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963
5710 o 1.6612 0.2100 OPLS
5711 oh 1.7210 0.2104 OPLS
5712 os 1.6837 0.1700 OPLS ether
5713 ow 1.7683 0.1520 TIP3P water model
5714 c 1.9080 0.0860 OPLS
5715 c1 1.9080 0.2100 cp C DLM 11/2007 well depth from OPLS replacing 0.0860
5716 c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C
5717 c3 1.9080 0.1094 OPLS
5718 ca 1.9080 0.0860 OPLS
5719 cc 1.9080 0.0860 OPLS
5720 cd 1.9080 0.0860 OPLS
5721 ce 1.9080 0.0860 OPLS
5722 cf 1.9080 0.0860 OPLS
5723 cg 1.9080 0.2100 DLM 12/2007 as c1
5724 ch 1.9080 0.2100 DLM 12/2007 as c1
5725 cp 1.9080 0.0860 OPLS
5726 cq 1.9080 0.0860 OPLS
5727 cu 1.9080 0.0860 OPLS
5728 cv 1.9080 0.0860 OPLS
5729 cx 1.9080 0.0860 OPLS
5730 cy 1.9080 0.0860 OPLS
5731 cz 1.9080 0.0860 OPLS
5732 n 1.8240 0.1700 OPLS
5733 n1 1.8240 0.1700 OPLS
5734 n2 1.8240 0.1700 OPLS
5735 n3 1.8240 0.1700 OPLS
5736 n4 1.8240 0.1700 OPLS
5737 na 1.8240 0.1700 OPLS
5738 nb 1.8240 0.1700 OPLS
5739 nc 1.8240 0.1700 OPLS
5740 nd 1.8240 0.1700 OPLS
5741 ne 1.8240 0.1700 OPLS
5742 nf 1.8240 0.1700 OPLS
5743 nh 1.8240 0.1700 OPLS
5744 no 1.8240 0.1700 OPLS
5745 s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5746 s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5747 s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5748 s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5749 sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5750 sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5751 sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5752 ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5753 p2 2.1000 0.2000 JCC,7,(1986),230;
5754 p3 2.1000 0.2000 JCC,7,(1986),230;
5755 p4 2.1000 0.2000 JCC,7,(1986),230;
5756 p5 2.1000 0.2000 JCC,7,(1986),230;
5757 pb 2.1000 0.2000 JCC,7,(1986),230;
5758 px 2.1000 0.2000 JCC,7,(1986),230;
5759 py 2.1000 0.2000 JCC,7,(1986),230;
5760 f 1.75 0.061 Gough et al. JCC 13,(1992),963.
5761 cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3
5762 br 2.02 0.420 Junmei, 2010
5763 i 2.15 0.50 Junmei, 2010
5764
5765 END
5766
5767 ---------------------------------------------------------------------------------------------------------------------------
5768 This is an improved version of gaff 1.0. We have modified some parameters
5769 according to users' feedback. We would like to thank users who provide
5770 nice feedback/suggestion, especially David Mobley and Gabriel Rocklin. We
5771 are in a process of developing a new generation of general amber force
5772 field (gaff2). This version is a meta-version between gaff1 and gaff2.
5773 !!!Suggestions/criticisms/comments are always welcome !!!
5774 ---------------------------------------------------------------------------
5775
5776 Equilibrium Sources
5777 SOURCE1
5778 Authors: Frank H. Allen, Olga Kennard and David G. Watson
5779 Title : Tables of Bond lengths determined by X-ray and neutron
5780 diffraction. Part 1. Bond lengths in organic compounds
5781 Journal: J. Chem. Soc. Perkin Trans. II 1987, S1-S19
5782
5783 SOURCE2
5784 Authors: Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman,
5785 R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G.
5786 Title : Molecular structures of gas-phase polyatomic molecules determined
5787 by spectroscopic methods
5788 Journal: J. Phys. Chem. Ref. Data, Vol 8, 1979, 619
5789
5790 SOURCE3
5791 Optimized geometries at MP2/6-31G* level
5792
5793 SOURCE4
5794 Optimized geometries at B3LYP/6-31G* level
5795
5796 Bond stretching parameter format
5797 atom_type force_constant equ. length source_ID occurrence rmsd
5798 xx-yy 581.1 1.288 SOURCE1 103 0.0100
5799
5800 atom_type force_constant equ. angle source_ID occurrence rmsd
5801 xx-yy-zz 35.450 103.620 SOURCE3 3 0.7078
5802
5803 ---------------------------------------------------------------------------
5804 Major changes from gaff.dat version 1.0
5805
5806 1. All the sp2 carbon in a AR2 ring (such as pyrrole, furan, pyrazole)
5807 only have cc or cd atom types (no c2). This is suggested by Gabriel
5808 Rocklin from UCSF. This modification improves the planarity of
5809 multiple-ring systems
5810
5811 2. New van der Waals parameters have been developed for br and i atom
5812 types. The current parameters can well reproduce the experimental density
5813 data of CH3Br (1.6755, 20 degree) and CH3I (2.2789, 20 degree): 1.642 for
5814 CH3Br and 2.25 for CH3I, in contrast, the old parameters give 1.31 and
5815 1.84, respectively. (Junmei, unpublished result)
5816
5817 3. New van der Waals parameters have been suggested by David Mobley for
5818 c1, cg and ch atom types. The justification of the changes is discussed at
5819 http://dx.doi.org/10.1021/ct800409d
5820
5821 4. We have performed B3LYP/6-31G* optimization for 15 thousands marketed
5822 or experimental drugs/bio-actives. Reliable bond length and bond angle
5823 equilibrium parameters were obtained by statistics: each bond length
5824 parameter must show up in at least five times and has a rmsd smaller than
5825 0.02 angstroms; each bond angle parameter must show up at least five times
5826 and has a rmsd smaller than 2.5 degrees. Those new parameters not showing
5827 up in old gaff were directly added into gaff 1.x; and some low-quality
5828 gaff parameters which show up less than five times or have large rmsd
5829 values (>0.02 angstroms for bond length and >5 degrees for bond angles)
5830 were replaced with those newly generated. Here are the numbers:
5831
5832 Bond length: 59 low quality parameters were replaced and 56 new parameters
5833 were introduced.
5834
5835 Bond angle: 437 low quality parameters were replaced and 618 new
5836 parameters were introduced.
5837
5838 ---------------------------------------------------------------------------
5839