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comparison CADDSuite/data/OpenBabel/gaff.dat @ 7:5b29b679ee6d

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Uploaded Version 0.95
author marcel
date Tue, 12 Jul 2011 10:29:49 -0400
parents bac3c274238f
children
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6:061cbb4a9b05 7:5b29b679ee6d
1 AMBER General Force Field for organic mol., add. info. at the end (June, 2003)
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 h1 1.008 0.135 H bonded to aliphatic carbon with 1 electrwd. group
20 h2 1.008 0.135 H bonded to aliphatic carbon with 2 electrwd. group
21 h3 1.008 0.135 H bonded to aliphatic carbon with 3 electrwd. group
22 h4 1.008 0.135 H bonded to non-sp3 carbon with 1 electrwd. group
23 h5 1.008 0.135 H bonded to non-sp3 carbon with 2 electrwd. group
24 ha 1.008 0.135 H bonded to aromatic carbon
25 hc 1.008 0.135 H bonded to aliphatic carbon without electrwd. group
26 hn 1.008 0.161 H bonded to nitrogen atoms
27 ho 1.008 0.135 Hydroxyl group
28 hp 1.008 0.135 H bonded to phosphate
29 hs 1.008 0.135 Hydrogen bonded to sulphur
30 hw 1.008 0.135 Hydrogen in water
31 hx 1.008 0.135 H bonded to C next to positively charged group
32 f 19.00 0.320 Fluorine
33 cl 35.45 1.910 Chlorine
34 br 79.90 2.880 Bromine
35 i 126.9 4.690 Iodine
36 n 14.01 0.530 Sp2 nitrogen in amide groups
37 n1 14.01 0.530 Sp N
38 n2 14.01 0.530 aliphatic Sp2 N with two connected atoms
39 n3 14.01 0.530 Sp3 N with three connected atoms
40 n4 14.01 0.530 Sp3 N with four connected atoms
41 na 14.01 0.530 Sp2 N with three connected atoms
42 nb 14.01 0.530 Sp2 N in pure aromatic systems
43 nc 14.01 0.530 Sp2 N in non-pure aromatic systems
44 nd 14.01 0.530 Sp2 N in non-pure aromatic systems, identical to nc
45 ne 14.01 0.530 Inner Sp2 N in conjugated systems
46 nf 14.01 0.530 Inner Sp2 N in conjugated systems, identical to ne
47 nh 14.01 0.530 Amine N connected one or more aromatic rings
48 no 14.01 0.530 Nitro N
49 o 16.00 0.434 Oxygen with one connected atom
50 oh 16.00 0.465 Oxygen in hydroxyl group
51 os 16.00 0.465 Ether and ester oxygen
52 ow 16.00 0.465 Oxygen in water
53 p2 30.97 1.538 Phosphate with two connected atoms
54 p3 30.97 1.538 Phosphate with three connected atoms, such as PH3
55 p4 30.97 1.538 Phosphate with three connected atoms, such as O=P(CH3)2
56 p5 30.97 1.538 Phosphate with four connected atoms, such as O=P(OH)3
57 pb 30.97 1.538 Sp2 P in pure aromatic systems
58 pc 30.97 1.538 Sp2 P in non-pure aromatic systems
59 pd 30.97 1.538 Sp2 P in non-pure aromatic systems, identical to pc
60 pe 30.97 1.538 Inner Sp2 P in conjugated systems
61 pf 30.97 1.538 Inner Sp2 P in conjugated systems, identical to pe
62 px 30.97 1.538 Special p4 in conjugated systems
63 py 30.97 1.538 Special p5 in conjugated systems
64 s 32.06 2.900 S with one connected atom
65 s2 32.06 2.900 S with two connected atom, involved at least one double bond
66 s4 32.06 2.900 S with three connected atoms
67 s6 32.06 2.900 S with four connected atoms
68 sh 32.06 2.900 Sp3 S connected with hydrogen
69 ss 32.06 2.900 Sp3 S in thio-ester and thio-ether
70 sx 32.06 2.900 Special s4 in conjugated systems
71 sy 32.06 2.900 Special s6 in conjugated systems
72
73 hn ho hs n na nc nd ne nf n2 n3 n4 o oh os ow sh ss
74 ow-hw 553.0 0.9572 TIP3P water
75 br-br 123.2 2.542 SOURCE1 4 0.0000 0.0000
76 br-c 240.3 1.946 SOURCE2 2 0.0285 0.0285
77 br-c1 352.7 1.787 SOURCE2 4 0.0022 0.0024
78 br-c2 278.7 1.883 SOURCE1 31 0.0000 0.0000
79 br-c3 229.5 1.966 SOURCE1 100 0.0000 0.0000
80 br-ca 269.6 1.897 SOURCE1 127 0.0028 0.0058
81 br-cx 261.4 1.910 SOURCE1 8 0.0000 0.0000
82 br-i 142.4 2.671 SOURCE1 2 0.0245 0.0245
83 br-n 320.2 1.873 SOURCE3 4 0.0037 0.0046
84 br-n1 330.4 1.860 SOURCE0 1
85 br-n2 219.0 2.038 SOURCE3 5 0.0956 0.1082
86 br-n3 265.9 1.952 SOURCE3 2 0.0000 0.0000
87 br-n4 282.4 1.926 SOURCE3 3 0.0012 0.0013
88 br-na 237.3 2.002 SOURCE3 7 0.1938 0.2156
89 br-nh 270.9 1.944 SOURCE3 1 0.0000 0.0000
90 br-no 191.0 2.101 SOURCE3 1 0.0000 0.0000
91 br-o 278.9 1.800 SOURCE0 1
92 br-oh 237.2 1.866 SOURCE3 1 0.0000 0.0000
93 br-os 225.6 1.887 SOURCE3 2 0.0000 0.0000
94 br-p2 174.3 2.210 SOURCE3 9 0.0470 0.0510
95 br-p3 167.0 2.231 SOURCE3 3 0.0096 0.0101
96 br-p4 188.8 2.171 SOURCE0 1
97 br-p5 179.3 2.196 SOURCE3 3 0.0094 0.0099
98 br-s 170.6 2.220 SOURCE0 1
99 br-s4 134.3 2.341 SOURCE3 1 0.0000 0.0000
100 br-s6 172.7 2.214 SOURCE3 3 0.0417 0.0443
101 br-sh 174.4 2.209 SOURCE3 1 0.0000 0.0000
102 br-ss 176.6 2.203 SOURCE3 3 0.0033 0.0035
103 c -c 290.1 1.550 SOURCE1 31 0.0080 0.0100
104 c -c1 379.8 1.460 SOURCE0 1
105 c -c2 449.9 1.406 SOURCE3 2 0.0370 0.0370
106 c -c3 328.3 1.508 SOURCE1 2949 0.0049 0.0060
107 c -ca 349.7 1.487 SOURCE1 480 0.0031 0.0055
108 c -cc 377.4 1.462 SOURCE3 132 0.0165 0.0210
109 c -cd 377.4 1.462 SOURCE3 132 0.0165 0.0210
110 c -ce 363.8 1.474 SOURCE1 601 0.0091 0.0105
111 c -cf 363.8 1.474 SOURCE1 601 0.0091 0.0105
112 c -cg 389.3 1.452 SOURCE3 2 0.0000 0.0000
113 c -ch 389.3 1.452 SOURCE3 2 same as c -cg
114 c -cl 293.5 1.766 SOURCE3 6 0.0235 0.0250
115 c -cu 441.4 1.412 SOURCE2 1 0.0000 0.0000
116 c -cx 350.8 1.486 SOURCE1 105 0.0000 0.0000
117 c -cy 308.5 1.529 SOURCE1 18 0.0000 0.0000
118 c -f 387.9 1.325 SOURCE2 6 0.0140 0.0147
119 c -ha 325.1 1.101 SOURCE3 53 0.0078 0.0102
120 c -i 198.9 2.209 SOURCE3 4 0.0332 0.0365
121 c -n 478.2 1.345 SOURCE1 1235 0.0162 0.0215
122 c -n2 374.6 1.420 SOURCE0 1
123 c -n4 255.5 1.546 SOURCE3 4 0.0388 0.0388
124 c -nc 438.8 1.371 SOURCE3 2 0.0108 0.0108
125 c -nd 438.8 1.371 SOURCE3 2 same as c -nc
126 c -ne 388.0 1.409 SOURCE3 3 0.0088 0.0094
127 c -nf 388.0 1.409 SOURCE3 3 same as c -ne
128 c -no 260.1 1.540 SOURCE0 1
129 c -o 648.0 1.214 SOURCE1 3682 0.0134 0.0165
130 c -oh 466.4 1.306 SOURCE1 271 0.0026 0.0041
131 c -os 411.3 1.343 SOURCE1 1044 0.0114 0.0171
132 c -p2 210.3 1.900 SOURCE0 1
133 c -p3 219.0 1.883 SOURCE3 6 0.0094 0.0129
134 c -p4 220.6 1.880 SOURCE0 1
135 c -p5 225.9 1.870 SOURCE0 1
136 c -pe 204.9 1.911 SOURCE3 3 0.0023 0.0025
137 c -pf 204.9 1.911 SOURCE3 3 same as c -pe
138 c -px 208.3 1.904 SOURCE3 1 0.0000 0.0000
139 c -py 227.6 1.867 SOURCE3 6 0.0141 0.0199
140 c -s 328.9 1.675 SOURCE1 401 0.0077 0.0128
141 c -s4 200.4 1.870 SOURCE0 1
142 c -s6 200.4 1.870 SOURCE0 1
143 c -sh 249.6 1.781 SOURCE3 6 0.0157 0.0171
144 c -ss 261.9 1.762 SOURCE1 20 0.0000 0.0000
145 c -sx 193.3 1.885 SOURCE3 5 0.0070 0.0088
146 c -sy 202.8 1.865 SOURCE3 5 0.0063 0.0085
147 c1-c1 986.2 1.181 SOURCE1 265 0.0022 0.0031
148 c1-c2 625.0 1.307 SOURCE1 18 0.0000 0.0000
149 c1-c3 368.3 1.470 SOURCE1 215 0.0013 0.0017
150 c1-ca 404.1 1.440 SOURCE0 1
151 c1-cg 845.8 1.222 SOURCE3 22 0.0074 0.0101
152 c1-ch 845.8 1.222 SOURCE3 22 same as c1-cg
153 c1-cl 419.7 1.631 SOURCE2 6 0.0046 0.0050
154 c1-cx 399.1 1.444 SOURCE1 38 0.0000 0.0000
155 c1-f 469.4 1.270 SOURCE2 2 0.0085 0.0085
156 c1-ha 375.9 1.066 SOURCE3 63 0.0022 0.0035
157 c1-hc 385.6 1.060 SOURCE0 1
158 c1-i 318.8 1.989 SOURCE2 4 0.0025 0.0032
159 c1-n 503.0 1.330 SOURCE0 1
160 c1-n1 1014.5 1.138 SOURCE1 170 0.0038 0.0055
161 c1-n2 769.8 1.210 SOURCE3 5 0.0089 0.0115
162 c1-n3 409.8 1.392 SOURCE2 1 0.0000 0.0000
163 c1-n4 378.2 1.417 SOURCE3 3 0.0030 0.0032
164 c1-na 452.0 1.362 SOURCE3 8 0.0031 0.0034
165 c1-ne 741.8 1.220 SOURCE3 1 0.0000 0.0000
166 c1-nf 741.8 1.220 SOURCE3 1 same as c1-ne
167 c1-ng 465.7 1.353 SOURCE3 3 0.0025 0.0027
168 c1-nh 465.7 1.353 SOURCE3 3 0.0025 0.0027
169 c1-no 393.0 1.405 SOURCE3 3 0.0004 0.0005
170 c1-o 777.0 1.166 SOURCE2 9 0.0044 0.0052
171 c1-oh 435.6 1.326 SOURCE3 1 0.0000 0.0000
172 c1-os 437.1 1.325 SOURCE3 3 0.0139 0.0148
173 c1-p2 289.3 1.770 SOURCE0 1
174 c1-p3 275.1 1.790 SOURCE0 1
175 c1-p4 275.1 1.790 SOURCE0 1
176 c1-p5 302.2 1.753 SOURCE3 2 0.0000 0.0000
177 c1-s 371.8 1.630 SOURCE1 14 0.0000 0.0000
178 c1-s2 410.0 1.595 SOURCE3 1 0.0000 0.0000
179 c1-s4 272.9 1.746 SOURCE3 2 0.0000 0.0000
180 c1-s6 290.4 1.722 SOURCE3 2 0.0000 0.0000
181 c1-sh 324.5 1.680 SOURCE0 1
182 c1-ss 325.4 1.679 SOURCE1 10 0.0000 0.0000
183 c2-c2 589.7 1.324 SOURCE1 974 0.0048 0.0096
184 c2-c3 328.3 1.508 SOURCE1 2536 0.0016 0.0021
185 c2-ca 357.2 1.480 SOURCE0 1
186 c2-cc 522.6 1.360 SOURCE1 771 0.0152 0.0185
187 c2-cd 522.6 1.360 SOURCE1 771 0.0152 0.0185
188 c2-ce 560.5 1.339 SOURCE3 62 0.0085 0.0128
189 c2-cf 560.5 1.339 SOURCE3 62 same as c2-ce
190 c2-cl 328.8 1.722 SOURCE1 163 0.0093 0.0098
191 c2-cu 573.9 1.332 SOURCE2 1 0.0000 0.0000
192 c2-cx 333.3 1.503 SOURCE2 1 0.0000 0.0000
193 c2-cy 309.4 1.528 SOURCE2 1 0.0000 0.0000
194 c2-f 368.7 1.340 SOURCE1 34 0.0000 0.0000
195 c2-h4 348.6 1.084 SOURCE3 40 0.0037 0.0058
196 c2-h5 357.5 1.078 SOURCE3 3 0.0061 0.0067
197 c2-ha 344.3 1.087 SOURCE3 797 0.0030 0.0046
198 c2-hc 344.3 1.087 SOURCE3 789 0.0030 0.0046
199 c2-hx 350.1 1.083 SOURCE3 3 0.0008 0.0008
200 c2-i 223.2 2.153 SOURCE3 2 0.0000 0.0000
201 c2-n 390.5 1.407 SOURCE3 9 0.0109 0.0124
202 c2-n1 546.0 1.306 SOURCE3 4 0.0161 0.0161
203 c2-n2 581.1 1.288 SOURCE1 103 0.0095 0.0100
204 c2-n3 486.3 1.340 SOURCE0 1
205 c2-n4 309.1 1.482 SOURCE3 5 0.0047 0.0064
206 c2-na 411.1 1.391 SOURCE3 31 0.0271 0.0289
207 c2-nc 533.0 1.313 SOURCE1 99 0.0065 0.0095
208 c2-nd 533.0 1.313 SOURCE1 99 same as c2-nc
209 c2-ne 597.7 1.280 SOURCE3 37 0.0090 0.0110
210 c2-nf 597.7 1.280 SOURCE3 37 same as c2-ne
211 c2-nh 462.6 1.355 SOURCE3 38 0.0385 0.0413
212 c2-no 327.6 1.463 SOURCE3 4 0.0013 0.0013
213 c2-o 546.2 1.261 SOURCE3 4 0.0144 0.0144
214 c2-oh 425.4 1.333 SOURCE1 53 0.0000 0.0000
215 c2-os 392.6 1.357 SOURCE1 315 0.0088 0.0097
216 c2-p2 375.9 1.670 SOURCE3 62 0.0078 0.0147
217 c2-p3 246.6 1.834 SOURCE3 5 0.0041 0.0042
218 c2-p4 254.0 1.822 SOURCE0 1
219 c2-p5 255.2 1.820 SOURCE0 1
220 c2-pe 355.3 1.691 SOURCE3 52 0.0318 0.0542
221 c2-pf 355.3 1.691 SOURCE3 52 same as c2-pe
222 c2-s 281.5 1.734 SOURCE3 4 0.0034 0.0034
223 c2-s2 393.1 1.610 SOURCE2 1 0.0000 0.0000
224 c2-s4 263.2 1.760 SOURCE0 1
225 c2-s6 263.2 1.760 SOURCE0 1
226 c2-sh 255.3 1.772 SOURCE3 3 0.0068 0.0072
227 c2-ss 280.0 1.736 SOURCE1 209 0.0135 0.0155
228 c3-c3 303.1 1.535 SOURCE1 14664 0.0043 0.0048
229 c3-ca 323.5 1.513 SOURCE1 1813 0.0000 0.0000
230 c3-cc 337.3 1.499 SOURCE3 50 0.0059 0.0096
231 c3-cd 337.3 1.499 SOURCE3 50 0.0059 0.0096
232 c3-ce 331.3 1.505 SOURCE3 9 0.0019 0.0024
233 c3-cf 331.3 1.505 SOURCE3 9 same as c3-ce
234 c3-cl 279.0 1.786 SOURCE1 267 0.0151 0.0194
235 c3-cu 359.4 1.478 SOURCE1 7 0.0000 0.0000
236 c3-cv 347.6 1.489 SOURCE1 11 0.0000 0.0000
237 c3-cx 322.5 1.514 SOURCE1 712 0.0044 0.0045
238 c3-cy 308.5 1.529 SOURCE1 376 0.0000 0.0000
239 c3-f 363.8 1.344 SOURCE1 617 0.0241 0.0281
240 c3-h1 335.9 1.093 SOURCE3 2175 0.0045 0.0082
241 c3-h2 326.4 1.100 SOURCE3 66 0.0110 0.0280
242 c3-h3 335.9 1.093 SOURCE2 1 0.0000 0.0000
243 c3-hc 337.3 1.092 SOURCE3 2815 0.0040 0.0059
244 c3-hx 338.7 1.091 SOURCE3 146 0.0023 0.0066
245 c3-i 219.1 2.162 SOURCE1 15 0.0000 0.0000
246 c3-n 330.6 1.460 SOURCE1 187 0.0065 0.0079
247 c3-n1 325.1 1.470 SOURCE3
248 c3-n2 313.8 1.477 SOURCE1 129 0.0136 0.0138
249 c3-n3 320.6 1.470 SOURCE1 1678 0.0013 0.0017
250 c3-n4 293.6 1.499 SOURCE1 1370 0.0000 0.0000
251 c3-na 334.7 1.456 SOURCE3 23 0.0096 0.0119
252 c3-nc 334.7 1.456 SOURCE3 9 0.0091 0.0109
253 c3-nd 334.7 1.456 SOURCE3 9 same as c3-nc
254 c3-nh 332.7 1.458 SOURCE3 27 0.0067 0.0085
255 c3-no 265.4 1.533 SOURCE1 83 0.0163 0.0212
256 c3-o 422.6 1.335 SOURCE3 4 0.0100 0.0100
257 c3-oh 314.1 1.426 SOURCE1 914 0.0110 0.0129
258 c3-os 301.5 1.439 SOURCE1 3123 0.0112 0.0126
259 c3-p2 234.3 1.855 SOURCE3 9 0.0100 0.0125
260 c3-p3 240.6 1.844 SOURCE3 109 0.0091 0.0107
261 c3-p4 247.2 1.833 SOURCE3 29 0.0091 0.0138
262 c3-p5 259.7 1.813 SOURCE1 84 0.0000 0.0000
263 c3-px 252.7 1.824 SOURCE3 28 0.0079 0.0098
264 c3-py 259.7 1.813 SOURCE3 13 0.0144 0.0163
265 c3-s 212.9 1.845 SOURCE3 4 0.0185 0.0185
266 c3-s4 233.8 1.807 SOURCE1 139 0.0022 0.0023
267 c3-s6 254.0 1.774 SOURCE1 118 0.0080 0.0103
268 c3-sh 225.3 1.822 SOURCE3 12 0.0042 0.0051
269 c3-ss 225.8 1.821 SOURCE1 358 0.0049 0.0075
270 c3-sx 232.6 1.809 SOURCE3 30 0.0050 0.0067
271 c3-sy 248.9 1.782 SOURCE3 31 0.0034 0.0039
272 ca-ca 478.4 1.387 SOURCE1 6228 0.0096 0.0147
273 ca-cc 411.7 1.434 SOURCE1 80 0.0000 0.0000
274 ca-cd 411.7 1.434 SOURCE1 80 0.0000 0.0000
275 ca-ce 366.0 1.472 SOURCE1 71 0.0029 0.0030
276 ca-cf 366.0 1.472 SOURCE1 71 0.0029 0.0030
277 ca-cg 406.6 1.438 SOURCE1 71 0.0045 0.0045
278 ca-ch 406.6 1.438 SOURCE1 71 0.0045 0.0045
279 ca-cl 322.8 1.729 SOURCE1 704 0.0095 0.0095
280 ca-cp 466.1 1.395 SOURCE3 14 0.0098 0.0110
281 ca-cx 350.8 1.486 SOURCE1 98 0.0064 0.0118
282 ca-f 363.8 1.344 SOURCE1 205 0.0069 0.0089
283 ca-h4 342.9 1.088 SOURCE3 57 0.0016 0.0026
284 ca-h5 347.2 1.085 SOURCE3 15 0.0038 0.0048
285 ca-ha 344.3 1.087 SOURCE3 1496 0.0024 0.0045
286 ca-i 252.4 2.095 SOURCE1 51 0.0000 0.0000
287 ca-n 372.3 1.422 SOURCE3 9 0.0092 0.0098
288 ca-n1 398.1 1.400 SOURCE3
289 ca-n2 320.6 1.470 SOURCE2 1 0.0000 0.0000
290 ca-n4 325.6 1.465 SOURCE1 23 0.0000 0.0000
291 ca-na 470.3 1.350 SOURCE1 150 0.0091 0.0103
292 ca-nb 483.1 1.342 SOURCE3 104 0.0052 0.0076
293 ca-nc 492.9 1.336 SOURCE1 1826 0.0012 0.0020
294 ca-nd 492.9 1.336 SOURCE1 1826 0.0012 0.0020
295 ca-ne 361.8 1.431 SOURCE1 52 0.0000 0.0000
296 ca-nf 361.8 1.431 SOURCE1 52 0.0000 0.0000
297 ca-nh 449.0 1.364 SOURCE1 137 0.0084 0.0085
298 ca-no 322.6 1.468 SOURCE1 556 0.0000 0.0000
299 ca-o 519.7 1.275 SOURCE3 2 0.0000 0.0000
300 ca-oh 386.1 1.362 SOURCE1 551 0.0000 0.0000
301 ca-os 372.4 1.373 SOURCE1 1092 0.0048 0.0071
302 ca-p2 243.0 1.840 SOURCE0 1
303 ca-p3 252.7 1.824 SOURCE1 145 0.0171 0.0187
304 ca-p4 264.3 1.806 SOURCE0 1
305 ca-p5 271.6 1.795 SOURCE1 571 0.0020 0.0028
306 ca-pe 249.6 1.829 SOURCE3 10 0.0034 0.0042
307 ca-pf 249.6 1.829 SOURCE3 10 0.0034 0.0042
308 ca-px 252.1 1.825 SOURCE3 5 0.0153 0.0168
309 ca-py 268.3 1.800 SOURCE3 3 0.0051 0.0054
310 ca-s 277.9 1.739 SOURCE3 2 0.0000 0.0000
311 ca-s4 245.2 1.788 SOURCE1 51 0.0038 0.0048
312 ca-s6 263.9 1.759 SOURCE1 229 0.0030 0.0036
313 ca-sh 245.8 1.787 SOURCE3 2 0.0055 0.0055
314 ca-ss 256.6 1.770 SOURCE1 297 0.0034 0.0041
315 ca-sx 233.8 1.807 SOURCE3 3 0.0015 0.0016
316 ca-sy 247.7 1.784 SOURCE3 13 0.0068 0.0094
317 cc-cc 418.3 1.429 SOURCE1 740 0.0058 0.0069
318 cc-cd 504.0 1.371 SOURCE3 523 0.0156 0.0217
319 cc-cf 519.2 1.362 SOURCE3 1 0.0000 0.0000
320 cc-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000
321 cc-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000
322 cc-cl 348.3 1.700 SOURCE3 1 0.0000 0.0000
323 cc-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037
324 cc-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051
325 cc-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039
326 cc-n 426.0 1.380 SOURCE3 56 0.0075 0.0109
327 cc-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096
328 cc-na 438.8 1.371 SOURCE3 440 0.0107 0.0144
329 cc-nc 431.6 1.376 SOURCE1 88 0.0000 0.0000
330 cc-nd 494.6 1.335 SOURCE3 203 0.0171 0.0239
331 cc-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040
332 cc-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077
333 cc-os 376.1 1.370 SOURCE3 86 0.0139 0.0192
334 cc-pd 318.2 1.733 SOURCE3 84 same as cd-pc
335 cc-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194
336 cd-cd 418.3 1.429 SOURCE1 740 0.0058 0.0069
337 cd-cd 504.0 1.371 SOURCE3 523 same as cc-cd
338 cd-ce 519.2 1.362 SOURCE3 1 same as cc-cf
339 cd-cg 420.9 1.427 SOURCE1 560 0.0000 0.0000
340 cd-ch 420.9 1.427 SOURCE1 560 0.0000 0.0000
341 cd-cl 348.3 1.700 SOURCE3 1 same as cc-cl
342 cd-h4 350.1 1.083 SOURCE3 599 0.0028 0.0037
343 cd-h5 356.0 1.079 SOURCE3 40 0.0040 0.0051
344 cd-ha 347.2 1.085 SOURCE3 740 0.0029 0.0039
345 cd-n 426.0 1.380 SOURCE3 56 0.0075 0.0109
346 cd-n2 561.3 1.298 SOURCE3 4 0.0096 0.0096
347 cd-na 438.8 1.371 SOURCE3 440 0.0107 0.0144
348 cd-nc 494.6 1.335 SOURCE3 203 0.0171 0.0239
349 cd-nd 431.6 1.376 SOURCE1 88 0.0000 0.0000
350 cd-nh 449.0 1.364 SOURCE3 6 0.0038 0.0040
351 cd-oh 405.9 1.347 SOURCE3 3 0.0077 0.0077
352 cd-os 376.1 1.370 SOURCE3 86 0.0139 0.0192
353 cd-pc 318.2 1.733 SOURCE3 84 0.0088 0.0161
354 cd-ss 279.3 1.737 SOURCE3 52 0.0162 0.0194
355 ce-ce 390.5 1.451 SOURCE1 66 0.0060 0.0060
356 ce-cf 562.4 1.338 SOURCE1 543 0.0035 0.0045
357 ce-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000
358 ce-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000
359 ce-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056
360 ce-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121
361 ce-n2 599.8 1.279 SOURCE1 75 0.0000 0.0000
362 ce-ne 381.8 1.414 SOURCE3 7 0.0093 0.0103
363 ce-nh 484.7 1.341 SOURCE3 1 0.0000 0.0000
364 ce-p2 259.1 1.814 SOURCE0 1
365 ce-pe 256.5 1.818 SOURCE3 8 0.0090 0.0108
366 ce-px 254.6 1.821 SOURCE3 6 0.0034 0.0046
367 ce-py 272.3 1.794 SOURCE3 5 0.0034 0.0045
368 ce-s 324.5 1.680 SOURCE0 1
369 ce-sx 239.7 1.797 SOURCE3 5 0.0080 0.0082
370 ce-sy 248.9 1.782 SOURCE3 5 0.0105 0.0114
371 cf-cf 390.5 1.451 SOURCE1 66 0.0060 0.0060
372 cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf
373 cf-cg 415.6 1.431 SOURCE1 22 0.0000 0.0000
374 cf-ch 415.6 1.431 SOURCE1 22 0.0000 0.0000
375 cf-ha 341.5 1.089 SOURCE3 55 0.0030 0.0056
376 cf-n1 522.2 1.319 SOURCE3 3 0.0121 0.0121
377 cf-n2 599.8 1.279 SOURCE1 75 same as ce-n2
378 cf-nf 381.8 1.414 SOURCE3 7 same as ce-ne
379 cf-nh 484.7 1.341 SOURCE3 1 same as ce-nh
380 cf-p2 259.1 1.814 SOURCE0 1 same as ce-p2
381 cf-pf 256.5 1.818 SOURCE3 8 same as ce-pe
382 cf-px 254.6 1.821 SOURCE3 6 same as ce-px
383 cf-py 272.3 1.794 SOURCE3 5 same as ce-py
384 cf-s 324.5 1.680 SOURCE0 1 same as ce- s
385 cf-sx 239.7 1.797 SOURCE3 5 same as ce-sx
386 cf-sy 248.9 1.782 SOURCE3 5 same as ce-sy
387 cg-cg 494.2 1.377 SOURCE1 42 0.0000 0.0000
388 cg-ch 949.5 1.191 SOURCE1 80 0.0015 0.0015
389 cg-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018
390 cg-ne 450.5 1.363 SOURCE3 4 0.0189 0.0204
391 cg-pe 429.8 1.621 SOURCE3 11 0.1928 0.2008
392 ch-ch 494.2 1.377 SOURCE1 42 0.0000 0.0000
393 ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch
394 ch-n1 994.7 1.143 SOURCE1 316 0.0011 0.0018
395 ch-nf 450.5 1.363 SOURCE3 4 same as cg-ne
396 ch-pf 429.8 1.621 SOURCE3 11 same as cg-pe
397 cl-cl 143.3 2.267 SOURCE1 2 0.0395 0.0395
398 cl-cx 301.8 1.755 SOURCE1 64 0.0000 0.0000
399 cl-cy 292.0 1.768 SOURCE2 2 0.0070 0.0070
400 cl-f 298.6 1.648 SOURCE2 2 0.0500 0.0500
401 cl-i 163.5 2.550 SOURCE1 6 0.0605 0.0893
402 cl-n 331.8 1.728 SOURCE3 3 0.0107 0.0113
403 cl-n1 431.6 1.630 SOURCE0 1
404 cl-n2 263.4 1.819 SOURCE3 6 0.0784 0.1020
405 cl-n3 298.6 1.769 SOURCE3 4 0.0070 0.0095
406 cl-n4 311.1 1.753 SOURCE3 4 0.0085 0.0098
407 cl-na 253.2 1.835 SOURCE3 7 0.1858 0.2083
408 cl-nh 303.2 1.763 SOURCE3 1 0.0000 0.0000
409 cl-no 250.1 1.840 SOURCE2 1 0.0000 0.0000
410 cl-o 557.6 1.483 SOURCE3 4 0.0000 0.0000
411 cl-oh 309.7 1.690 SOURCE2 1 0.0000 0.0000
412 cl-os 278.8 1.730 SOURCE3 4 0.0000 0.0000
413 cl-p2 217.5 2.070 SOURCE3 6 0.0086 0.0108
414 cl-p3 249.4 2.008 SOURCE1 111 0.0000 0.0000
415 cl-p4 249.4 2.008 SOURCE1 111 0.0000 0.0000
416 cl-p5 249.4 2.008 SOURCE1 111 0.0000 0.0000
417 cl-pb 255.6 1.997 SOURCE1 46 0.0000 0.0000
418 cl-s 208.7 2.072 SOURCE1 6 0.0000 0.0000
419 cl-s2 172.7 2.161 SOURCE2 1 0.0000 0.0000
420 cl-s4 208.7 2.072 SOURCE1 6 0.0000 0.0000
421 cl-s6 208.7 2.072 SOURCE1 6 0.0000 0.0000
422 cl-sh 208.7 2.072 SOURCE1 6 0.0000 0.0000
423 cl-ss 208.7 2.072 SOURCE1 6 0.0000 0.0000
424 cl-sx 208.7 2.072 SOURCE1 6 0.0000 0.0000
425 cl-sy 208.7 2.072 SOURCE1 6 0.0000 0.0000
426 cp-cp 346.5 1.490 SOURCE1 242 0.0007 0.0010
427 cp-nb 470.3 1.350 SOURCE3 2 0.0000 0.0000
428 cq-cq 346.5 1.490 SOURCE1 242 0.0007 0.0010
429 cu-cu 653.7 1.294 SOURCE1 10 0.0000 0.0000
430 cu-cx 327.3 1.509 SOURCE1 20 0.0000 0.0000
431 cu-ha 353.0 1.081 SOURCE2 3 0.0104 0.0111
432 cv-cv 568.1 1.335 SOURCE1 25 0.0000 0.0000
433 cv-cy 323.5 1.513 SOURCE1 50 0.0000 0.0000
434 cv-ha 344.3 1.087 SOURCE3 2 0.0000 0.0000
435 cx-cv 328.3 1.508 SOURCE1 2536 Same as
436 cx-cx 337.3 1.499 SOURCE1 1204 0.0159 0.0183
437 cx-cy 321.5 1.515 SOURCE3 2 0.0000 0.0000
438 cx-f 347.2 1.358 SOURCE2 3 0.0047 0.0050
439 cx-h1 344.3 1.087 SOURCE3 10 0.0013 0.0017
440 cx-h2 350.1 1.083 SOURCE3 2 0.0000 0.0000
441 cx-hc 345.8 1.086 SOURCE3 44 0.0009 0.0011
442 cx-n 315.7 1.475 SOURCE3 1 0.0000 0.0000
443 cx-n2 309.1 1.482 SOURCE3 2 0.0000 0.0000
444 cx-n3 318.7 1.472 SOURCE1 134 0.0000 0.0000
445 cx-oh 387.4 1.361 SOURCE3 3 0.0017 0.0018
446 cx-os 320.1 1.420 SOURCE3 7 0.0205 0.0222
447 cx-p3 227.6 1.867 SOURCE2 1 0.0000 0.0000
448 cx-s4 225.3 1.822 SOURCE2 1 0.0000 0.0000
449 cx-s6 283.7 1.731 SOURCE2 1 0.0000 0.0000
450 cx-ss 229.2 1.815 SOURCE2 1 0.0000 0.0000
451 cy-cy 286.8 1.554 SOURCE1 742 0.0013 0.0041
452 cy-h1 330.4 1.097 SOURCE3 17 0.0042 0.0058
453 cy-hc 334.5 1.094 SOURCE3 63 0.0012 0.0014
454 cy-n3 307.2 1.484 SOURCE1 21 0.0000 0.0000
455 cy-oh 325.2 1.415 SOURCE3 2 0.0000 0.0000
456 cy-os 280.7 1.462 SOURCE3 4 0.0101 0.0101
457 f -n 391.7 1.397 SOURCE3 3 0.0106 0.0112
458 f -n1 375.7 1.410 SOURCE0 1
459 f -n2 337.5 1.444 SOURCE3 5 0.0292 0.0377
460 f -n3 380.6 1.406 SOURCE1 9 0.0000 0.0000
461 f -n4 526.8 1.308 SOURCE3 2 0.0000 0.0000
462 f -na 374.5 1.411 SOURCE3 7 0.0537 0.0611
463 f -nh 357.1 1.426 SOURCE3 3 0.0080 0.0085
464 f -no 314.4 1.467 SOURCE2 1 0.0000 0.0000
465 f -o 442.2 1.330 SOURCE0 1
466 f -oh 305.4 1.444 SOURCE3 1 0.0000 0.0000
467 f -os 326.2 1.423 SOURCE3 2 0.0000 0.0000
468 f -p2 287.3 1.536 SOURCE3 7 0.1437 0.2054
469 f -p3 254.5 1.578 SOURCE2 8 0.0093 0.0103
470 f -p4 246.0 1.590 SOURCE0 1
471 f -p5 253.8 1.579 SOURCE1 72 0.0000 0.0000
472 f -s 233.3 1.660 SOURCE0 1
473 f -s2 244.4 1.643 SOURCE2 1 0.0000 0.0000
474 f -s4 282.4 1.591 SOURCE2 4 0.0065 0.0065
475 f -s6 312.1 1.556 SOURCE2 5 0.0163 0.0220
476 f -sh 240.4 1.649 SOURCE3 1 0.0000 0.0000
477 f -ss 250.5 1.634 SOURCE3 3 0.0147 0.0156
478 hn-n 410.2 1.009 SOURCE3 149 0.0089 0.0098
479 hn-n1 455.1 0.986 SOURCE2 1 0.0000 0.0000
480 hn-n2 375.5 1.029 SOURCE3 108 0.0070 0.0096
481 hn-n3 394.1 1.018 SOURCE3 157 0.0063 0.0086
482 hn-n4 369.0 1.033 SOURCE3 264 0.0054 0.0082
483 hn-na 406.6 1.011 SOURCE3 46 0.0076 0.0107
484 hn-nh 401.2 1.014 SOURCE3 209 0.0068 0.0091
485 hn-no 385.6 1.023 SOURCE3 1 0.0000 0.0000
486 ho-o 357.9 0.981 SOURCE3 1 0.0000 0.0000
487 ho-oh 369.6 0.974 SOURCE3 367 0.0069 0.0105
488 hp-p2 385.1 1.336 SOURCE3 87 0.1430 0.1706
489 hp-p3 303.1 1.409 SOURCE3 101 0.0170 0.0617
490 hp-p4 368.7 1.349 SOURCE3 17 0.1277 0.1577
491 hp-p5 305.0 1.407 SOURCE3 7 0.0049 0.0062
492 hs-s 286.4 1.353 SOURCE3 1 0.0000 0.0000
493 hs-s4 266.4 1.375 SOURCE3 5 0.0004 0.0004
494 hs-s6 280.8 1.359 SOURCE3 5 0.0012 0.0015
495 hs-sh 302.2 1.337 SOURCE3 98 0.0150 0.0486
496 i -i 109.2 2.917 SOURCE1 1 0.0000 0.0000
497 i -n 278.3 2.098 SOURCE3 5 0.0153 0.0156
498 i -n1 302.1 2.060 SOURCE0 1
499 i -n2 182.6 2.304 SOURCE3 6 0.1010 0.1186
500 i -n3 231.8 2.185 SOURCE3 3 0.0412 0.0437
501 i -n4 246.6 2.155 SOURCE3 3 0.0158 0.0168
502 i -na 260.5 2.129 SOURCE3 8 0.0838 0.1276
503 i -nh 249.2 2.150 SOURCE3 1 0.0000 0.0000
504 i -no 211.0 2.231 SOURCE3 1 0.0000 0.0000
505 i -o 323.8 1.980 SOURCE0 1
506 i -oh 247.9 2.101 SOURCE3 2 0.0000 0.0000
507 i -os 233.6 2.129 SOURCE3 3 0.0138 0.0146
508 i -p2 108.2 2.643 SOURCE3 6 0.0266 0.0297
509 i -p3 123.6 2.566 SOURCE3 3 0.0015 0.0016
510 i -p4 183.0 2.352 SOURCE3 4 0.2600 0.2600
511 i -p5 117.3 2.596 SOURCE3 3 0.0135 0.0143
512 i -s 175.1 2.430 SOURCE0 1
513 i -s4 82.8 2.870 SOURCE0 1
514 i -s6 82.8 2.870 SOURCE3 1 0.0000 0.0000
515 i -sh 138.5 2.560 SOURCE0 1
516 i -ss 135.9 2.571 SOURCE3 3 0.0061 0.0065
517 n -n 469.7 1.390 SOURCE3 5 0.0035 0.0038
518 n -n1 553.9 1.340 SOURCE0 1
519 n -n2 499.7 1.371 SOURCE3 9 0.0164 0.0200
520 n -n3 443.3 1.408 SOURCE3 5 0.0077 0.0087
521 n -n4 410.8 1.432 SOURCE3 5 0.0096 0.0098
522 n -na 486.8 1.379 SOURCE3 11 0.0052 0.0071
523 n -nc 532.1 1.352 SOURCE3 4 0.0055 0.0058
524 n -nd 532.1 1.352 SOURCE3 4 same as n -nc
525 n -nh 437.7 1.412 SOURCE3 4 0.0035 0.0037
526 n -no 381.2 1.456 SOURCE3 4 0.0278 0.0327
527 n -o 646.6 1.264 SOURCE3 9 0.0336 0.0381
528 n -oh 395.4 1.410 SOURCE3 6 0.0078 0.0106
529 n -os 372.3 1.429 SOURCE3 7 0.0364 0.0528
530 n -p2 310.3 1.733 SOURCE3 8 0.0143 0.0217
531 n -p3 282.2 1.770 SOURCE3 9 0.0102 0.0118
532 n -p4 309.5 1.734 SOURCE3 1 0.0000 0.0000
533 n -p5 327.0 1.713 SOURCE3 4 0.0084 0.0109
534 n -pc 304.8 1.740 SOURCE3 3 0.0009 0.0010
535 n -pd 304.8 1.740 SOURCE3 3 same as n -pc
536 n -s 247.5 1.767 SOURCE3 3 0.0011 0.0011
537 n -s4 238.2 1.782 SOURCE3 4 0.0154 0.0214
538 n -s6 270.8 1.732 SOURCE3 4 0.0177 0.0224
539 n -sh 273.6 1.728 SOURCE3 4 0.0108 0.0128
540 n -ss 281.6 1.717 SOURCE3 7 0.0120 0.0133
541 n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000
542 n1-n1 1365.7 1.100 SOURCE3
543 n1-n2 857.4 1.216 SOURCE1 19 0.0000 0.0000
544 n1-n3 535.7 1.350 SOURCE0 1
545 n1-n4 518.2 1.360 SOURCE0 1
546 n1-na 535.7 1.350 SOURCE0 1
547 n1-nc 857.4 1.216 SOURCE1 38 0.0000 0.0000
548 n1-nd 857.4 1.216 SOURCE1 38 0.0000 0.0000
549 n1-ne 751.9 1.252 SOURCE2 1 0.0000 0.0000
550 n1-nf 751.9 1.252 SOURCE2 1 same as n1-ne
551 n1-nh 553.9 1.340 SOURCE0 1
552 n1-no 454.8 1.400 SOURCE0 1
553 n1-o 617.5 1.277 SOURCE3 5 0.0340 0.0438
554 n1-oh 569.8 1.300 SOURCE0 1
555 n1-os 550.5 1.310 SOURCE0 1
556 n1-p2 358.8 1.678 SOURCE3 2 0.0282 0.0282
557 n1-p3 376.7 1.660 SOURCE0 1
558 n1-p4 353.0 1.680 SOURCE3
559 n1-p5 482.7 1.571 SOURCE1 132 0.0000 0.0000
560 n1-s 328.7 1.659 SOURCE3 6 0.0693 0.0789
561 n1-s2 604.3 1.449 SOURCE2 2 0.0010 0.0010
562 n1-s4 336.8 1.650 SOURCE0 1
563 n1-s6 670.3 1.416 SOURCE2 2 0.0000 0.0000
564 n1-sh 376.1 1.610 SOURCE0 1
565 n1-ss 376.1 1.610 SOURCE0 1
566 n2-n2 702.7 1.271 SOURCE3 27 0.0228 0.0347
567 n2-n3 574.8 1.329 SOURCE2 1 0.0000 0.0000
568 n2-n4 200.8 1.679 SOURCE3 7 0.2778 0.3138
569 n2-na 450.4 1.403 SOURCE3 14 0.0399 0.0575
570 n2-nc 743.9 1.255 SOURCE1 13 same as n2-nd
571 n2-nd 743.9 1.255 SOURCE1 13 0.0000 0.0000
572 n2-ne 685.5 1.278 SOURCE3 30 0.0224 0.0302
573 n2-nf 685.5 1.278 SOURCE3 30 same as n2-ne
574 n2-nh 525.1 1.356 SOURCE3 22 0.0218 0.0300
575 n2-no 231.9 1.626 SOURCE3 4 0.1591 0.1933
576 n2-o 789.9 1.209 SOURCE3 20 0.0284 0.0344
577 n2-oh 416.2 1.394 SOURCE1 67 0.0000 0.0000
578 n2-os 400.5 1.406 SOURCE3 10 0.0120 0.0147
579 n2-p2 438.3 1.605 SOURCE3 35 0.0392 0.0737
580 n2-p3 286.5 1.764 SOURCE3 7 0.0320 0.0374
581 n2-p4 317.7 1.724 SOURCE0 1
582 n2-p5 445.8 1.599 SOURCE1 7 0.0000 0.0000
583 n2-pe 527.9 1.540 SOURCE3 20 0.1112 0.1392
584 n2-pf 527.9 1.540 SOURCE3 20 same as n2-pe
585 n2-s 458.1 1.541 SOURCE1 37 0.0000 0.0000
586 n2-s2 499.0 1.512 SOURCE2 1 0.0000 0.0000
587 n2-s4 376.1 1.610 SOURCE0 1
588 n2-s6 468.9 1.533 SOURCE3 3 0.0144 0.0144
589 n2-sh 266.6 1.738 SOURCE3 5 0.0405 0.0511
590 n2-ss 331.4 1.656 SOURCE1 36 0.0000 0.0000
591 n3-n3 383.6 1.454 SOURCE1 44 0.0000 0.0000
592 n3-n4 434.9 1.414 SOURCE1 13 0.0000 0.0000
593 n3-na 426.7 1.420 SOURCE1 68 0.0000 0.0000
594 n3-nh 426.7 1.420 SOURCE1 68 0.0000 0.0000
595 n3-no 394.5 1.445 SOURCE3 3 0.0196 0.0208
596 n3-o 564.0 1.303 SOURCE3 4 0.1197 0.1217
597 n3-oh 413.5 1.396 SOURCE1 28 0.0000 0.0000
598 n3-os 359.6 1.440 SOURCE1 34 0.0301 0.0315
599 n3-p2 366.6 1.670 SOURCE0 1
600 n3-p3 312.8 1.730 SOURCE1 40 0.0000 0.0000
601 n3-p4 341.1 1.697 SOURCE1 88 0.0000 0.0000
602 n3-p5 373.6 1.663 SOURCE1 501 0.0033 0.0086
603 n3-s 232.3 1.792 SOURCE3 3 0.0168 0.0178
604 n3-s4 251.3 1.761 SOURCE3 6 0.0563 0.0766
605 n3-s6 353.8 1.632 SOURCE1 99 0.0090 0.0136
606 n3-sh 265.9 1.739 SOURCE3 3 0.0145 0.0154
607 n3-ss 277.9 1.722 SOURCE3 5 0.0172 0.0207
608 n4-n4 349.9 1.484 SOURCE3 4 0.0089 0.0089
609 n4-na 407.0 1.435 SOURCE3 9 0.0242 0.0390
610 n4-nh 369.7 1.466 SOURCE3 5 0.0097 0.0108
611 n4-no 354.2 1.480 SOURCE0 1
612 n4-o 463.6 1.361 SOURCE3 3 0.0039 0.0041
613 n4-oh 408.2 1.400 SOURCE3 3 0.0108 0.0115
614 n4-os 381.8 1.421 SOURCE3 5 0.0225 0.0249
615 n4-p2 185.9 1.942 SOURCE3 10 0.0514 0.0643
616 n4-p3 215.1 1.880 SOURCE3 5 0.0143 0.0146
617 n4-p4 187.6 1.938 SOURCE3 1 0.0000 0.0000
618 n4-p5 242.9 1.830 SOURCE3 5 0.0082 0.0087
619 n4-py 204.2 1.902 SOURCE3 4 0.0000 0.0000
620 n4-s 210.3 1.832 SOURCE3 3 0.0004 0.0004
621 n4-s4 151.0 1.972 SOURCE3 3 0.0187 0.0198
622 n4-s6 172.7 1.914 SOURCE3 5 0.0414 0.0432
623 n4-sh 221.5 1.811 SOURCE3 3 0.0025 0.0027
624 n4-ss 221.0 1.812 SOURCE3 5 0.0061 0.0064
625 na-na 453.3 1.401 SOURCE1 40 0.0000 0.0000
626 na-nc 535.7 1.350 SOURCE3 152 0.0117 0.0180
627 na-nd 535.7 1.350 SOURCE3 152 0.0117 0.0180
628 na-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000
629 na-no 401.9 1.439 SOURCE3 9 0.0241 0.0289
630 na-o 644.3 1.265 SOURCE1 25 0.0345 0.0347
631 na-oh 412.2 1.397 SOURCE3 9 0.0161 0.0217
632 na-os 355.2 1.444 SOURCE3 45 0.0349 0.0423
633 na-p2 297.8 1.749 SOURCE3 11 0.0164 0.0192
634 na-p3 288.0 1.762 SOURCE3 8 0.0101 0.0113
635 na-p4 492.4 1.564 SOURCE3 5 0.2116 0.2161
636 na-p5 325.3 1.715 SOURCE3 11 0.0197 0.0238
637 na-pc 311.1 1.732 SOURCE3 81 0.0124 0.0207
638 na-pd 311.1 1.732 SOURCE3 81 same as na-pc
639 na-py 327.8 1.712 SOURCE3 2 0.0000 0.0000
640 na-s 248.7 1.765 SOURCE3 8 0.0083 0.0095
641 na-s4 231.7 1.793 SOURCE3 10 0.0316 0.0421
642 na-s6 274.3 1.727 SOURCE3 10 0.0169 0.0201
643 na-sh 278.6 1.721 SOURCE3 9 0.0101 0.0113
644 na-ss 270.1 1.733 SOURCE3 38 0.0280 0.0412
645 na-sy 274.3 1.727 SOURCE3 1
646 nb-nb 550.2 1.342 SOURCE1 15 0.0307 0.0314
647 nb-pb 461.1 1.587 SOURCE1 162 0.0076 0.0091
648 nc-nc 486.8 1.379 SOURCE3 9 0.0145 0.0164
649 nc-nd 602.9 1.315 SOURCE3 9 0.0205 0.0221
650 nc-os 414.9 1.395 SOURCE1 46 0.0163 0.0188
651 nc-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000
652 nc-sy 439.8 1.555 SOURCE3 2
653 nd-nd 486.8 1.379 SOURCE3 9 0.0145 0.0164
654 nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd
655 nd-os 414.9 1.395 SOURCE1 46 0.0163 0.0188
656 nd-ss 433.5 1.560 SOURCE1 74 0.0000 0.0000
657 nd-sy 439.8 1.555 SOURCE3 2
658 ne-ne 355.3 1.479 SOURCE3 19 0.0960 0.1705
659 ne-nf 738.6 1.257 SOURCE3 1 0.0000 0.0000
660 ne-o 736.4 1.228 SOURCE3 40 0.0207 0.0255
661 ne-p2 493.9 1.563 SOURCE3 14 0.0950 0.1325
662 ne-pe 327.8 1.712 SOURCE3 28 0.0848 0.1076
663 ne-px 336.6 1.702 SOURCE3 11 0.0578 0.0883
664 ne-py 320.2 1.721 SOURCE3 15 0.0497 0.0702
665 ne-s 463.5 1.537 SOURCE3 22 0.1396 0.1708
666 ne-sx 207.3 1.838 SOURCE3 7 0.0760 0.1060
667 ne-sy 257.1 1.752 SOURCE3 7 0.0640 0.0814
668 nf-nf 355.3 1.479 SOURCE3 19 same as ne-ne
669 nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf
670 nf-o 736.4 1.228 SOURCE3 40 same as ne- o
671 nf-p2 493.9 1.563 SOURCE3 14 same as ne-p2
672 nf-pf 327.8 1.712 SOURCE3 28 same as ne-pe
673 nf-px 336.6 1.702 SOURCE3 11 same as ne-px
674 nf-py 320.2 1.721 SOURCE3 15 same as ne-py
675 nf-s 463.5 1.537 SOURCE3 22 same as ne- s
676 nf-sx 207.3 1.838 SOURCE3 7 same as ne-sx
677 nf-sy 257.1 1.752 SOURCE3 7 same as ne-sy
678 nh-nh 453.3 1.401 SOURCE1 40 0.0000 0.0000
679 nh-no 381.2 1.456 SOURCE3 4 0.0364 0.0370
680 nh-o 596.2 1.287 SOURCE3 3 0.0424 0.0450
681 nh-oh 359.6 1.440 SOURCE3 1 0.0000 0.0000
682 nh-os 358.5 1.441 SOURCE3 3 0.0029 0.0031
683 nh-p2 357.8 1.679 SOURCE3 17 0.0422 0.0872
684 nh-p3 312.8 1.730 SOURCE3 3 0.0015 0.0016
685 nh-p4 333.1 1.706 SOURCE3 3 0.0008 0.0008
686 nh-p5 365.6 1.671 SOURCE3 3 0.0007 0.0007
687 nh-s 237.0 1.784 SOURCE3 3 0.0072 0.0076
688 nh-s4 259.1 1.749 SOURCE3 3 0.0192 0.0203
689 nh-s6 300.0 1.693 SOURCE3 3 0.0036 0.0038
690 nh-sh 288.3 1.708 SOURCE3 1 0.0000 0.0000
691 nh-ss 288.3 1.708 SOURCE1 52 0.0015 0.0015
692 nh-sy 324.2 1.664 SOURCE3 1 0.0000 0.0000
693 no-no 138.3 1.824 SOURCE3 1 0.0000 0.0000
694 no-o 761.2 1.219 SOURCE1 1838 0.0023 0.0049
695 no-oh 400.5 1.406 SOURCE2 1 0.0000 0.0000
696 no-os 320.8 1.477 SOURCE3 4 0.0526 0.0532
697 no-p2 306.3 1.738 SOURCE3 10 0.2024 0.2231
698 no-p3 234.7 1.844 SOURCE3 3 0.0005 0.0005
699 no-p4 220.4 1.870 SOURCE3 3 0.0005 0.0006
700 no-p5 240.5 1.834 SOURCE3 4 0.0019 0.0020
701 no-s 263.8 1.742 SOURCE3 2 0.0000 0.0000
702 no-s4 143.0 1.996 SOURCE3 3 0.0295 0.0313
703 no-s6 149.6 1.976 SOURCE3 3 0.0490 0.0520
704 no-sh 225.4 1.804 SOURCE3 1 0.0000 0.0000
705 no-ss 212.4 1.828 SOURCE3 3 0.0230 0.0244
706 o -o 384.3 1.430 SOURCE3 2 0.0500 0.0500
707 o -oh 294.6 1.517 SOURCE3 2 0.0000 0.0000
708 o -os 306.3 1.504 SOURCE3 3 0.0110 0.0117
709 o -p2 449.7 1.508 SOURCE3 17 0.0167 0.0306
710 o -p3 440.4 1.515 SOURCE3 35 0.0214 0.0297
711 o -p4 456.4 1.503 SOURCE3 42 0.0343 0.0749
712 o -p5 487.7 1.481 SOURCE1 263 0.0180 0.0205
713 o -pe 432.6 1.521 SOURCE3 20 0.0138 0.0171
714 o -pf 432.6 1.521 SOURCE3 20 same as o -pe
715 o -px 459.2 1.501 SOURCE3 37 0.0125 0.0160
716 o -py 477.5 1.488 SOURCE3 63 0.0063 0.0091
717 o -s 194.8 1.802 SOURCE3 2 0.0000 0.0000
718 o -s2 333.6 1.599 SOURCE3 3 0.0666 0.0707
719 o -s4 448.7 1.497 SOURCE1 90 0.0000 0.0000
720 o -s6 541.1 1.436 SOURCE1 1038 0.0072 0.0128
721 o -sh 328.0 1.605 SOURCE3 2 0.0000 0.0000
722 o -ss 398.5 1.537 SOURCE3 3 0.0434 0.0501
723 o -sx 434.2 1.508 SOURCE3 40 0.0083 0.0130
724 o -sy 493.0 1.466 SOURCE3 92 0.0077 0.0114
725 oh-oh 340.5 1.469 SOURCE3 1 0.0000 0.0000
726 oh-os 342.6 1.467 SOURCE3 3 0.0065 0.0072
727 oh-p2 316.8 1.630 SOURCE3 8 0.0600 0.0916
728 oh-p3 278.8 1.677 SOURCE3 3 0.0140 0.0148
729 oh-p4 307.4 1.641 SOURCE3 4 0.0092 0.0092
730 oh-p5 321.2 1.625 SOURCE3 92 0.0293 0.0451
731 oh-py 332.1 1.613 SOURCE3 79 0.0111 0.0138
732 oh-s 190.0 1.812 SOURCE3 2 0.0000 0.0000
733 oh-s4 274.3 1.670 SOURCE3 3 0.0173 0.0184
734 oh-s6 344.1 1.588 SOURCE3 13 0.0072 0.0091
735 oh-sh 258.6 1.692 SOURCE3 2 0.0003 0.0003
736 oh-ss 265.6 1.682 SOURCE3 4 0.0131 0.0131
737 oh-sy 302.6 1.634 SOURCE3 4 0.0153 0.0154
738 os-os 343.6 1.466 SOURCE1 20 0.0047 0.0067
739 os-p2 371.9 1.573 SOURCE1 16 0.0000 0.0000
740 os-p3 272.2 1.686 SOURCE3 6 0.0141 0.0201
741 os-p4 311.6 1.636 SOURCE3 4 0.0056 0.0057
742 os-p5 342.5 1.602 SOURCE1 248 0.0332 0.0400
743 os-py 328.5 1.617 SOURCE3 17 0.0082 0.0139
744 os-s 195.8 1.800 SOURCE3 3 0.0049 0.0052
745 os-s4 253.9 1.699 SOURCE3 8 0.0194 0.0223
746 os-s6 355.0 1.577 SOURCE1 75 0.0019 0.0030
747 os-sh 273.6 1.671 SOURCE3 3 0.0100 0.0106
748 os-ss 250.5 1.704 SOURCE3 9 0.0241 0.0277
749 os-sy 253.9 1.699 SOURCE3 1 0.0000 0.0000
750 p2-p2 490.3 1.786 SOURCE3 25 0.3198 0.3488
751 p2-p3 211.9 2.152 SOURCE3 9 0.1116 0.1777
752 p2-p4 200.4 2.179 SOURCE0 1
753 p2-p5 199.9 2.180 SOURCE0 1
754 p2-pe 401.6 1.867 SOURCE3 16 0.3079 0.3571
755 p2-pf 401.6 1.867 SOURCE3 16 same as p2-pe
756 p2-s 361.6 1.772 SOURCE3 26 0.2523 0.3014
757 p2-s4 139.4 2.190 SOURCE0 1
758 p2-s6 142.3 2.180 SOURCE0 1
759 p2-sh 224.0 1.971 SOURCE3 10 0.2263 0.2829
760 p2-ss 226.6 1.966 SOURCE3 10 0.2189 0.2739
761 p3-p3 186.5 2.214 SOURCE1 41 0.0000 0.0000
762 p3-p4 185.7 2.216 SOURCE3 3 0.0010 0.0011
763 p3-p5 186.9 2.213 SOURCE3 9 0.0257 0.0265
764 p3-s 179.7 2.070 SOURCE0 1
765 p3-s4 173.2 2.087 SOURCE3 8 0.1935 0.2235
766 p3-s6 176.9 2.077 SOURCE3 11 0.1085 0.1420
767 p3-sh 157.3 2.132 SOURCE3 3 0.0073 0.0078
768 p3-ss 161.0 2.121 SOURCE3 3 0.0056 0.0059
769 p4-p4 273.1 2.034 SOURCE1 1 0.0000 0.0000
770 p4-p5 178.0 2.237 SOURCE0 1
771 p4-s 152.7 2.146 SOURCE3 5 0.0571 0.0601
772 p4-s4 123.2 2.251 SOURCE0 1
773 p4-s6 118.9 2.269 SOURCE0 1
774 p4-sh 163.1 2.115 SOURCE3 4 0.0006 0.0008
775 p4-ss 167.0 2.104 SOURCE3 4 0.0042 0.0044
776 p5-p5 261.4 2.054 SOURCE1 1 0.0000 0.0000
777 p5-s 250.8 1.922 SOURCE1 89 0.0097 0.0140
778 p5-s4 191.9 2.040 SOURCE0 1
779 p5-s6 191.9 2.040 SOURCE0 1
780 p5-sh 175.0 2.082 SOURCE3 3 0.0033 0.0035
781 p5-ss 164.8 2.110 SOURCE3 6 0.0379 0.0531
782 pe-pe 240.7 2.092 SOURCE3 7 0.1280 0.1369
783 pe-pf 260.8 2.055 SOURCE3 1 0.0000 0.0000
784 pe-px 291.4 2.005 SOURCE3 12 0.2364 0.2609
785 pe-py 278.6 2.025 SOURCE3 12 0.2453 0.2617
786 pe-s 374.7 1.758 SOURCE3 31 0.2925 0.3197
787 pe-sx 145.9 2.168 SOURCE3 9 0.1092 0.1743
788 pe-sy 133.0 2.213 SOURCE3 6 0.0106 0.0127
789 pf-pf 240.7 2.092 SOURCE3 7 same as pe-pe
790 pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf
791 pf-px 291.4 2.005 SOURCE3 12 same as pe-px
792 pf-py 278.6 2.025 SOURCE3 12 same as pe-py
793 pf-s 374.7 1.758 SOURCE3 31 same as pe- s
794 pf-sx 145.9 2.168 SOURCE3 9 same as pe-sx
795 pf-sy 133.0 2.213 SOURCE3 6 same as pe-sy
796 px-py 192.3 2.199 SOURCE3 5 0.0221 0.0238
797 px-sx 125.4 2.242 SOURCE3 3 0.0112 0.0119
798 px-sy 123.7 2.249 SOURCE3 3 0.0256 0.0272
799 py-py 197.5 2.186 SOURCE3 8 0.0110 0.0132
800 py-sx 121.2 2.259 SOURCE3 7 0.0595 0.0603
801 py-sy 141.7 2.182 SOURCE3 5 0.0044 0.0047
802 s -s 169.0 2.030 SOURCE3 1 0.0000 0.0000
803 s -s2 229.2 1.897 SOURCE1 5 0.0000 0.0000
804 s -s4 152.8 2.076 SOURCE3 4 0.0345 0.0345
805 s -s6 166.0 2.038 SOURCE3 3 0.0293 0.0311
806 s -sh 142.0 2.110 SOURCE3 2 0.0000 0.0000
807 s -ss 148.5 2.089 SOURCE3 1 0.0000 0.0000
808 s4-s4 151.5 2.080 SOURCE0 1
809 s4-s6 151.5 2.080 SOURCE0 1
810 s4-sh 125.7 2.168 SOURCE3 3 0.0214 0.0227
811 s4-ss 126.2 2.166 SOURCE3 5 0.0241 0.0247
812 s6-s6 151.5 2.080 SOURCE0 1
813 s6-sh 142.6 2.108 SOURCE3 3 0.0136 0.0144
814 s6-ss 139.6 2.118 SOURCE3 5 0.0198 0.0209
815 sh-sh 158.9 2.058 SOURCE2 1 0.0000 0.0000
816 sh-ss 155.8 2.067 SOURCE3 3 0.0027 0.0029
817 ss-ss 161.7 2.050 SOURCE1 225 0.0015 0.0015
818 sx-sx 80.9 2.391 SOURCE3 3 0.0174 0.0185
819 sx-sy 105.3 2.255 SOURCE3 5 0.0703 0.0737
820 sy-sy 106.4 2.250 SOURCE3 3 0.0272 0.0289
821
822 hw-ow-hw 100. 104.52 TIP3P water
823 hw-hw-ow 0. 127.74 (found in crystallographic water with 3 bonds)
824 br-c -br 66.9 113.10 SOURCE0 1
825 br-c -c3 63.3 110.74 SOURCE3 1 0.0000 0.0000
826 br-c -o 63.2 121.46 SOURCE3 5 1.5866 1.6264
827 c -c -c 62.3 111.68 SOURCE3 2 6.1226 6.1226
828 c -c -c3 61.7 116.86 SOURCE3 5 0.1552 0.1653
829 c -c -cc 64.0 111.67 SOURCE3 4 5.1992 5.5146
830 c -c -cd 64.0 111.67 SOURCE3 4 5.1992 5.5146
831 c -c -ha 44.8 115.43 SOURCE2 3 0.5556 0.6549
832 c -c -hc 44.6 117.08 SOURCE0 1
833 c -c -n 69.9 104.81 SOURCE3 2 0.0000 0.0000
834 c -c -o 66.8 122.34 SOURCE3 24 2.7100 3.2125
835 c -c -oh 68.2 113.23 SOURCE3 5 0.4643 0.5615
836 c1-c -c1 65.1 115.32 SOURCE0 1
837 c1-c -o 69.9 122.34 SOURCE0 1
838 c2-c -c2 67.2 116.78 SOURCE0 1
839 c2-c -ha 48.6 115.95 SOURCE0 1
840 c2-c -o 72.8 119.12 SOURCE3 2 0.0000 0.0000
841 c2-c -s 64.7 119.16 SOURCE3 2 0.0000 0.0000
842 c3-c -c3 62.8 116.05 SOURCE3 11 0.9292 1.0986
843 c3-c -ca 62.3 119.53 SOURCE3 3 0.4442 0.4712
844 c3-c -cc 67.2 104.51 SOURCE3 1 0.0000 0.0000
845 c3-c -cd 67.2 104.51 SOURCE3 1 same as c3-c -cc
846 c3-c -ce 63.2 117.28 SOURCE3 2 0.7766 0.7766
847 c3-c -cf 63.2 117.28 SOURCE3 2 same as c3-c -ce
848 c3-c -cg 64.3 115.00 SOURCE2 1 0.0000 0.0000
849 c3-c -ch 64.3 115.00 SOURCE2 1 same as c3-c -cg
850 c3-c -cl 58.2 111.99 SOURCE3 2 0.0125 0.0125
851 c3-c -f 66.9 110.70 SOURCE2 1 0.0000 0.0000
852 c3-c -ha 46.0 115.22 SOURCE3 15 0.2737 0.3181
853 c3-c -i 56.9 112.94 SOURCE3 1 0.0000 0.0000
854 c3-c -n 67.9 115.15 SOURCE3 153 1.9677 2.7443
855 c3-c -n2 66.6 114.53 SOURCE0 1
856 c3-c -n4 64.6 112.26 SOURCE3 2 0.0000 0.0000
857 c3-c -ne 67.2 113.38 SOURCE3 1 0.0000 0.0000
858 c3-c -nf 67.2 113.38 SOURCE3 1 same as c3-c -ne
859 c3-c -nh 68.2 113.58 SOURCE0 1
860 c3-c -o 68.0 123.11 SOURCE3 267 2.2483 3.0977
861 c3-c -oh 69.8 112.20 SOURCE3 14 1.4815 1.8324
862 c3-c -os 69.3 111.96 SOURCE3 15 1.8520 2.3072
863 c3-c -p3 74.5 116.42 SOURCE3 3 0.1217 0.1291
864 c3-c -p5 74.2 118.90 SOURCE0 1
865 c3-c -pe 74.2 114.85 SOURCE3 1 0.0000 0.0000
866 c3-c -pf 74.2 114.85 SOURCE3 1 same as c3-c -pe
867 c3-c -px 74.2 115.60 SOURCE3 1 0.0000 0.0000
868 c3-c -py 74.5 118.16 SOURCE3 3 1.0121 1.0735
869 c3-c -s 62.0 123.73 SOURCE3 9 1.2078 1.4528
870 c3-c -s4 59.6 114.79 SOURCE0 1
871 c3-c -s6 59.7 114.72 SOURCE0 1
872 c3-c -sh 62.0 114.21 SOURCE3 3 2.0662 2.3916
873 c3-c -ss 62.4 114.32 SOURCE3 5 2.0411 2.7478
874 c3-c -sx 59.5 113.97 SOURCE3 3 0.0575 0.0610
875 c3-c -sy 59.9 114.28 SOURCE3 3 0.6921 0.7341
876 ca-c -ca 62.8 119.53 SOURCE3 1 0.0000 0.0000
877 ca-c -cc 64.8 114.09 SOURCE3 2 0.0000 0.0000
878 ca-c -cd 64.8 114.09 SOURCE3 2 0.0000 0.0000
879 ca-c -ha 46.8 114.12 SOURCE3 1 0.0000 0.0000
880 ca-c -n 69.4 112.03 SOURCE3 3 5.1757 5.5118
881 ca-c -o 68.7 123.44 SOURCE3 18 2.1221 2.5574
882 ca-c -oh 69.5 115.46 SOURCE3 3 1.8325 2.0619
883 ca-c -os 68.8 115.54 SOURCE3 5 2.1366 2.6708
884 ca-c -s 62.2 124.28 SOURCE3 2 2.3863 2.3863
885 ca-c -sh 61.1 118.63 SOURCE3 1 0.0000 0.0000
886 cc-c -cc 65.3 114.45 SOURCE3 7 5.3959 6.2434
887 cd-c -cd 65.3 114.45 SOURCE3 7 5.3959 6.2434
888 cc-c -cd 65.7 112.79 SOURCE3 1 0.0000 0.0000
889 cc-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407
890 cd-c -n 70.2 111.86 SOURCE3 36 1.6194 2.3407
891 cc-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784
892 cd-c -o 68.9 125.71 SOURCE3 66 1.9961 2.4784
893 cc-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842
894 cd-c -os 70.5 112.30 SOURCE3 6 2.3802 2.7842
895 cd-c -oh 71.5 111.59 SOURCE3 1 0.0000 0.0000
896 cc-c -oh 71.5 111.59 SOURCE3 1 same as cd-c -oh
897 ce-c -ce 64.1 116.78 SOURCE3 1 0.0000 0.0000
898 cf-c -cf 64.1 116.78 SOURCE3 1 same as ce-c -ce
899 ce-c -ha 46.9 115.22 SOURCE3 7 1.6044 2.4188
900 cf-c -ha 46.9 115.22 SOURCE3 7 same as ce-c -ha
901 ce-c -n 68.9 115.01 SOURCE3 2 0.5478 0.5478
902 cf-c -n 68.9 115.01 SOURCE3 2 same as ce-c -n
903 ce-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085
904 cf-c -o 69.3 122.92 SOURCE3 17 2.3941 3.5085
905 ce-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261
906 cf-c -oh 70.8 112.41 SOURCE3 3 0.3261 0.3261
907 ce-c -s 64.1 117.80 SOURCE3 1 0.0000 0.0000
908 cf-c -s 64.1 117.80 SOURCE3 1 same as ce-c -s
909 cg-c -cg 65.4 115.38 SOURCE3 1 0.0000 0.0000
910 ch-c -ch 65.4 115.38 SOURCE3 1 same as cg-c -cg
911 cg-c -ha 47.8 113.90 SOURCE2 1 0.0000 0.0000
912 ch-c -ha 47.8 113.90 SOURCE2 1 same as cg-c -ha
913 cg-c -o 70.2 122.31 SOURCE3 2 0.0000 0.0000
914 ch-c -o 70.2 122.31 SOURCE3 2 same as cg-c -o
915 cl-c -cl 54.8 111.30 SOURCE2 1 0.0000 0.0000
916 cl-c -f 59.0 112.00 SOURCE2 1 0.0000 0.0000
917 cl-c -ha 40.4 109.90 SOURCE2 1 0.0000 0.0000
918 cl-c -o 59.8 121.51 SOURCE3 6 1.5810 1.6987
919 cl-c -s 56.7 127.60 SOURCE2 1 0.0000 0.0000
920 cx-c -cx 85.4 64.60 SOURCE2 1 0.0000 0.0000
921 cy-c -cy 70.1 90.55 SOURCE2 2 2.4500 2.4500
922 cy-c -o 64.1 135.74 SOURCE3 4 2.0890 2.0890
923 cy-c -os 74.8 94.37 SOURCE3 2 0.0000 0.0000
924 f -c -f 72.2 107.35 SOURCE2 2 0.2500 0.2500
925 f -c -h 51.5 109.90 SOURCE2 1 0.0000 0.0000
926 f -c -o 73.2 123.44 SOURCE0 1
927 f -c -s 63.4 124.00 SOURCE2 1 0.0000 0.0000
928 h -c -o 53.1 127.30 SOURCE2 1 0.0000 0.0000
929 ha-c -ha 37.9 115.61 SOURCE3 4 0.0329 0.0458
930 ha-c -i 36.7 110.58 SOURCE3 1 0.0000 0.0000
931 ha-c -n 52.4 112.37 SOURCE3 4 0.5562 0.6424
932 ha-c -o 54.3 121.94 SOURCE3 51 1.7337 2.3235
933 ha-c -oh 54.0 111.82 SOURCE3 4 1.9074 1.9375
934 ha-c -os 53.2 110.34 SOURCE3 8 1.6046 1.9344
935 ha-c -s 44.3 119.56 SOURCE3 3 0.7139 0.7586
936 hc-c -hc 39.3 115.68 SOURCE0 1
937 hc-c -n 51.1 120.00 SOURCE0 1
938 hc-c -nh 52.5 112.70 SOURCE0 1
939 hc-c -o 55.4 120.00 SOURCE0 1
940 hc-c -oh 54.1 113.70 SOURCE0 1
941 hc-c -os 52.9 113.58 SOURCE0 1
942 i -c -i 59.8 116.45 SOURCE3 1 0.0000 0.0000
943 i -c -o 55.5 122.02 SOURCE3 4 1.0210 1.2961
944 n -c -n 75.4 111.70 SOURCE3 11 2.6976 3.1820
945 n -c -nc 73.0 116.84 SOURCE3 2 0.8166 0.8166
946 n -c -nd 73.0 116.84 SOURCE3 2 same as n -c -nc
947 n -c -o 75.8 122.03 SOURCE3 221 1.7197 2.3565
948 n -c -os 74.7 115.25 SOURCE3 1 0.0000 0.0000
949 n -c -s 65.7 123.88 SOURCE3 5 1.0157 1.2935
950 n -c -ss 67.7 107.69 SOURCE3 1 0.0000 0.0000
951 n2-c -n2 71.8 110.31 SOURCE0 1
952 n2-c -na 70.7 118.60 SOURCE0 1
953 n2-c -o 73.0 122.50 SOURCE0 1
954 n3-c -n3 72.4 112.98 SOURCE0 1
955 n3-c -o 74.1 122.26 SOURCE0 1
956 n4-c -n4 64.7 114.64 SOURCE3 1 0.0000 0.0000
957 n4-c -o 69.6 118.83 SOURCE3 4 3.8516 3.8516
958 na-c -na 73.2 115.40 SOURCE0 1
959 na-c -o 75.0 122.85 SOURCE0 1
960 nc-c -o 73.9 125.29 SOURCE3 2 0.9029 0.9029
961 nd-c -o 73.9 125.29 SOURCE3 2 same as nc-c -o
962 ne-c -ne 72.4 110.31 SOURCE3 1 0.0000 0.0000
963 nf-c -nf 72.4 110.31 SOURCE3 1 same as ne-c -ne
964 ne-c -o 72.8 124.39 SOURCE3 3 0.6099 0.6469
965 nf-c -o 72.8 124.39 SOURCE3 3 same as ne-c -o
966 nh-c -nh 75.2 110.98 SOURCE0 1
967 nh-c -o 74.8 124.62 SOURCE0 1
968 no-c -no 66.5 109.28 SOURCE0 1
969 no-c -o 68.0 125.36 SOURCE0 1
970 o -c -o 79.1 127.33 SOURCE3 14 3.9382 4.4102
971 o -c -oh 77.4 122.88 SOURCE3 33 1.6641 2.1896
972 o -c -os 76.2 122.43 SOURCE3 39 2.7251 3.2180
973 o -c -p2 75.7 123.10 SOURCE0 1
974 o -c -p3 77.1 120.79 SOURCE0 1
975 o -c -pe 75.2 123.02 SOURCE3 3 0.1324 0.1404
976 o -c -pf 75.2 123.02 SOURCE3 3 same as o -c -pe
977 o -c -px 76.7 119.10 SOURCE3 1 0.0000 0.0000
978 o -c -py 77.8 120.52 SOURCE3 6 4.7048 6.3825
979 o -c -s 68.2 120.44 SOURCE3 2 0.0000 0.0000
980 o -c -s4 61.2 121.15 SOURCE0 1
981 o -c -s6 61.7 119.45 SOURCE0 1
982 o -c -sh 64.2 121.41 SOURCE3 4 1.2105 1.4052
983 o -c -ss 64.6 122.29 SOURCE3 7 1.3372 1.9240
984 o -c -sx 60.7 121.15 SOURCE3 5 3.5627 3.6452
985 o -c -sy 61.9 119.32 SOURCE3 5 2.2318 2.4495
986 oh-c -oh 78.9 110.56 SOURCE3 2 0.5498 0.5498
987 oh-c -s 66.6 123.44 SOURCE3 1 0.0000 0.0000
988 os-c -os 77.8 107.49 SOURCE3 1 0.0000 0.0000
989 p2-c -p2 94.4 113.75 SOURCE0 1
990 p3-c -p3 93.5 118.04 SOURCE3 1 0.0000 0.0000
991 p3-c -py 107.5 90.08 SOURCE3 1 0.0000 0.0000
992 p5-c -p5 92.0 123.76 SOURCE0 1
993 pe-c -pe 93.9 113.77 SOURCE3 1 0.0000 0.0000
994 pf-c -pf 93.9 113.77 SOURCE3 1 same as pe-c -pe
995 py-c -py 92.1 123.80 SOURCE3 1 0.0000 0.0000
996 s -c -s 65.0 120.40 SOURCE3 2 1.2766 1.2766
997 s -c -sh 62.5 121.94 SOURCE3 2 2.5846 2.5846
998 s -c -ss 61.9 125.90 SOURCE3 1 0.0000 0.0000
999 s4-c -s4 61.3 108.81 SOURCE0 1
1000 s6-c -s6 59.4 115.75 SOURCE0 1
1001 sh-c -sh 62.5 115.33 SOURCE3 1 0.0000 0.0000
1002 ss-c -ss 63.8 113.00 SOURCE3 1 0.0000 0.0000
1003 sx-c -sx 60.8 108.80 SOURCE3 1 0.0000 0.0000
1004 sy-c -sy 59.5 115.78 SOURCE3 1 0.0000 0.0000
1005 br-c1-c1 54.9 180.00 SOURCE3 1 0.0000 0.0000
1006 c -c1-c1 56.3 180.00 SOURCE0 1
1007 c1-c1-c1 64.4 180.00 SOURCE3 1 0.0000 0.0000
1008 c1-c1-c2 60.8 180.00 SOURCE3 2 0.0000 0.0000
1009 c1-c1-c3 56.4 177.99 SOURCE3 4 1.0065 1.1721
1010 c1-c1-ca 56.9 180.00 SOURCE0 1
1011 c1-c1-cl 51.4 180.00 SOURCE0 1
1012 c1-c1-f 61.0 180.00 SOURCE0 1
1013 c1-c1-ha 44.8 178.38 SOURCE3 41 1.6952 2.0683
1014 c1-c1-hc 44.7 180.00 SOURCE0 1
1015 c1-c1-i 49.8 180.00 SOURCE3 1 0.0000 0.0000
1016 c1-c1-n 62.1 177.18 SOURCE3 1 0.0000 0.0000
1017 c1-c1-n1 67.2 180.00 SOURCE0 1
1018 c1-c1-n2 65.2 180.00 SOURCE0 1
1019 c1-c1-n3 59.8 180.00 SOURCE0 1
1020 c1-c1-n4 59.1 179.56 SOURCE3 3 0.2919 0.3096
1021 c1-c1-na 61.2 176.75 SOURCE3 8 2.6227 2.9328
1022 c1-c1-nh 61.1 179.27 SOURCE3 3 0.2222 0.2357
1023 c1-c1-no 59.4 180.00 SOURCE3 3 0.0000 0.0000
1024 c1-c1-o 66.8 180.00 SOURCE3 1 0.0000 0.0000
1025 c1-c1-oh 62.7 176.65 SOURCE3 1 0.0000 0.0000
1026 c1-c1-os 62.8 176.42 SOURCE3 2 0.0000 0.0000
1027 c1-c1-p2 65.2 180.00 SOURCE0 1
1028 c1-c1-p3 66.4 169.63 SOURCE3 2 0.0000 0.0000
1029 c1-c1-p4 64.5 180.00 SOURCE0 1
1030 c1-c1-p5 66.5 176.17 SOURCE3 2 0.0000 0.0000
1031 c1-c1-s 55.7 179.97 SOURCE3 1 0.0000 0.0000
1032 c1-c1-s4 54.1 167.47 SOURCE3 2 0.0000 0.0000
1033 c1-c1-s6 53.7 174.38 SOURCE3 2 0.0000 0.0000
1034 c1-c1-sh 54.1 180.00 SOURCE0 1
1035 c1-c1-ss 55.2 173.22 SOURCE3 2 0.0000 0.0000
1036 c2-c1-c2 58.2 180.00 SOURCE3 1 0.0000 0.0000
1037 c2-c1-o 63.1 179.50 SOURCE2 1 0.0000 0.0000
1038 c2-c1-s2 56.7 172.98 SOURCE3 1 0.0000 0.0000
1039 c3-c1-n1 58.3 177.57 SOURCE2 3 2.3778 2.5773
1040 cg-c1-ha 44.0 177.41 SOURCE3 22 2.3752 2.4947
1041 ch-c1-ha 44.0 177.41 SOURCE3 22 same as cg-c1-ha
1042 n1-c1-n1 93.2 102.01 SOURCE0 1
1043 n1-c1-n3 63.7 169.70 SOURCE2 1 0.0000 0.0000
1044 n1-c1-os 64.7 178.59 SOURCE3 1 0.0000 0.0000
1045 n1-c1-p3 67.7 171.20 SOURCE2 1 0.0000 0.0000
1046 n1-c1-ss 55.8 178.68 SOURCE3 1 0.0000 0.0000
1047 n2-c1-o 69.1 171.79 SOURCE3 2 0.3594 0.3594
1048 n2-c1-s 57.8 174.05 SOURCE3 2 0.1358 0.1358
1049 ne-c1-o 68.7 172.33 SOURCE3 1 0.0000 0.0000
1050 nf-c1-o 68.7 172.33 SOURCE3 1 same as ne-c1-o
1051 br-c2-br 68.6 115.06 SOURCE3 1 0.0000 0.0000
1052 br-c2-c2 63.1 122.42 SOURCE3 3 0.0663 0.0703
1053 br-c2-ha 43.2 113.28 SOURCE3 1 0.0000 0.0000
1054 c -c2-c 66.6 118.88 SOURCE0 1
1055 c -c2-c2 67.9 120.70 SOURCE0 1
1056 c -c2-c3 63.9 119.70 SOURCE0 1
1057 c -c2-ha 47.7 121.33 SOURCE3 4 0.2462 0.2462
1058 c -c2-hc 48.0 119.70 SOURCE0 1
1059 c1-c2-c1 72.3 116.77 SOURCE0 1
1060 c1-c2-c2 70.3 121.62 SOURCE0 1
1061 c1-c2-c3 65.1 121.60 SOURCE2 2 1.0000 1.0000
1062 c1-c2-f 68.0 124.90 SOURCE2 1 0.0000 0.0000
1063 c1-c2-ha 50.4 121.37 SOURCE3 8 0.0055 0.0055
1064 c2-c2-c2 69.8 121.81 SOURCE3 10 0.3648 0.3843
1065 c2-c2-c3 64.3 123.42 SOURCE3 41 1.8126 2.6057
1066 c2-c2-ca 66.9 117.00 SOURCE0 1
1067 c2-c2-cc 70.2 117.21 SOURCE3 2 0.3418 0.3418
1068 c2-c2-cd 70.2 117.21 SOURCE3 2 same as c2-c2-cc
1069 c2-c2-cl 58.4 122.79 SOURCE3 3 0.2303 0.2442
1070 c2-c2-cx 69.7 105.70 SOURCE2 1 0.0000 0.0000
1071 c2-c2-cy 69.7 103.30 SOURCE2 1 0.0000 0.0000
1072 c2-c2-f 67.8 124.01 SOURCE3 3 1.3603 1.4428
1073 c2-c2-h4 49.3 124.68 SOURCE3 39 3.2023 3.8280
1074 c2-c2-ha 50.0 120.94 SOURCE3 254 0.8639 1.3150
1075 c2-c2-hc 50.3 119.70 SOURCE0 1
1076 c2-c2-hx 49.0 126.45 SOURCE3 3 0.0207 0.0219
1077 c2-c2-i 56.3 121.03 SOURCE3 2 0.0000 0.0000
1078 c2-c2-n 68.8 123.45 SOURCE3 7 3.0021 4.5840
1079 c2-c2-n2 71.3 126.01 SOURCE3 1 0.0000 0.0000
1080 c2-c2-n3 70.3 124.55 SOURCE0 1
1081 c2-c2-n4 67.2 121.52 SOURCE3 5 1.2100 1.2656
1082 c2-c2-na 69.8 121.38 SOURCE3 26 5.2386 6.9463
1083 c2-c2-nh 69.8 124.99 SOURCE3 7 0.8702 0.9929
1084 c2-c2-no 67.6 121.89 SOURCE3 4 1.1592 1.1594
1085 c2-c2-o 71.0 130.89 SOURCE3 2 0.0201 0.0201
1086 c2-c2-oh 71.6 122.28 SOURCE3 4 0.5600 0.5600
1087 c2-c2-os 71.2 121.43 SOURCE3 26 4.0372 5.2559
1088 c2-c2-p2 84.7 115.10 SOURCE0 1
1089 c2-c2-p3 75.2 124.83 SOURCE3 5 2.0793 2.1222
1090 c2-c2-p4 77.2 119.76 SOURCE0 1
1091 c2-c2-p5 75.4 125.97 SOURCE0 1
1092 c2-c2-s 61.3 129.37 SOURCE3 2 0.0000 0.0000
1093 c2-c2-s4 62.9 119.84 SOURCE0 1
1094 c2-c2-s6 62.8 120.01 SOURCE0 1
1095 c2-c2-sh 61.0 125.70 SOURCE3 3 1.2624 1.3390
1096 c2-c2-ss 63.9 118.62 SOURCE3 18 3.5098 4.5127
1097 c3-c2-c3 62.7 116.52 SOURCE3 15 2.1251 3.1001
1098 c3-c2-cc 63.2 125.64 SOURCE3 1 0.0000 0.0000
1099 c3-c2-cd 63.2 125.64 SOURCE3 1 same as c3-c2-cc
1100 c3-c2-ce 65.7 117.40 SOURCE2 2 8.2000 8.2000
1101 c3-c2-cf 65.7 117.40 SOURCE2 2 same as c3-c2-ce
1102 c3-c2-h4 43.8 127.53 SOURCE3 1 0.0000 0.0000
1103 c3-c2-ha 45.7 117.30 SOURCE3 33 1.4120 1.7453
1104 c3-c2-hc 45.1 120.00 SOURCE0 1
1105 c3-c2-n2 67.1 121.24 SOURCE3 10 3.4840 4.3825
1106 c3-c2-na 65.0 122.54 SOURCE3 1 0.0000 0.0000
1107 c3-c2-ne 67.0 122.15 SOURCE3 4 0.2197 0.2197
1108 c3-c2-nf 67.0 122.15 SOURCE3 4 same as c3-c2-ne
1109 c3-c2-nh 66.7 118.59 SOURCE3 6 1.7963 2.2622
1110 c3-c2-o 69.1 116.88 SOURCE3 2 0.0663 0.0663
1111 c3-c2-oh 67.4 118.81 SOURCE3 3 0.1564 0.1659
1112 c3-c2-p2 79.0 122.74 SOURCE3 2 0.0000 0.0000
1113 c3-c2-s 62.8 115.44 SOURCE3 2 0.0115 0.0115
1114 ca-c2-ca 63.5 117.88 SOURCE0 1
1115 ca-c2-hc 45.3 123.30 SOURCE0 1
1116 cc-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155
1117 cd-c2-ha 49.1 120.76 SOURCE3 11 0.8455 1.4155
1118 ce-c2-ha 49.6 121.19 SOURCE3 122 0.4300 0.5318
1119 cf-c2-ha 49.6 121.19 SOURCE3 122 same as ce-c2-ha
1120 cl-c2-cl 55.3 114.77 SOURCE3 1 0.0000 0.0000
1121 cl-c2-ha 40.9 113.20 SOURCE3 1 0.0000 0.0000
1122 cx-c2-ha 44.3 125.40 SOURCE2 1 0.0000 0.0000
1123 f -c2-f 70.7 109.60 SOURCE2 2 0.6000 0.6000
1124 f -c2-ha 51.3 110.00 SOURCE2 1 0.0000 0.0000
1125 h4-c2-n 49.2 119.41 SOURCE3 1 0.0000 0.0000
1126 h4-c2-n2 53.3 116.67 SOURCE3 2 2.4512 2.4512
1127 h4-c2-na 50.4 116.25 SOURCE3 15 3.1414 3.7439
1128 h4-c2-os 52.2 113.70 SOURCE3 13 1.8718 2.0464
1129 h4-c2-ss 42.8 118.47 SOURCE3 9 2.2828 2.5335
1130 h5-c2-n2 52.0 123.09 SOURCE3 2 0.0000 0.0000
1131 h5-c2-na 48.3 126.39 SOURCE3 4 0.3299 0.3299
1132 ha-c2-ha 38.0 117.65 SOURCE3 349 1.0413 1.3426
1133 ha-c2-n 50.5 113.40 SOURCE3 4 0.9474 1.2182
1134 ha-c2-n1 51.8 120.76 SOURCE3 8 0.6630 0.6632
1135 ha-c2-n2 52.4 120.54 SOURCE3 92 0.8283 1.4571
1136 ha-c2-n3 52.4 113.54 SOURCE0 1
1137 ha-c2-na 51.2 112.42 SOURCE3 8 0.5805 0.6507
1138 ha-c2-ne 52.5 121.18 SOURCE3 68 0.5649 0.6824
1139 ha-c2-nf 52.5 121.18 SOURCE3 68 same as ha-c2-ne
1140 ha-c2-nh 51.3 116.68 SOURCE3 13 2.3477 2.5734
1141 ha-c2-no 49.1 112.14 SOURCE3 2 0.0264 0.0264
1142 ha-c2-o 54.2 117.23 SOURCE3 2 0.0201 0.0201
1143 ha-c2-oh 52.3 116.18 SOURCE3 2 0.0000 0.0000
1144 ha-c2-os 52.4 112.69 SOURCE3 13 2.2236 2.5851
1145 ha-c2-p2 55.7 121.48 SOURCE3 122 0.3598 0.4329
1146 ha-c2-p3 52.0 114.31 SOURCE3 3 0.0000 0.0000
1147 ha-c2-p4 51.6 117.86 SOURCE0 1
1148 ha-c2-p5 51.2 120.10 SOURCE3 2 0.0000 0.0000
1149 ha-c2-pe 55.0 121.46 SOURCE3 104 0.5185 0.7821
1150 ha-c2-pf 55.0 121.46 SOURCE3 104 same as ha-c2-pe
1151 ha-c2-s 43.4 115.70 SOURCE3 2 0.0000 0.0000
1152 ha-c2-s2 46.2 118.74 SOURCE3 2 0.0000 0.0000
1153 ha-c2-s4 42.8 115.30 SOURCE3 2 0.0000 0.0000
1154 ha-c2-s6 42.6 116.60 SOURCE3 2 0.0000 0.0000
1155 ha-c2-sh 43.2 111.74 SOURCE3 1 0.0000 0.0000
1156 ha-c2-ss 43.2 116.72 SOURCE3 7 2.0736 2.7543
1157 hc-c2-hc 37.8 118.92 SOURCE0 1
1158 hc-c2-n 50.3 114.04 SOURCE0 1
1159 hc-c2-n2 52.4 120.40 SOURCE0 1
1160 hc-c2-na 49.7 119.10 SOURCE0 1
1161 hc-c2-nh 52.0 113.36 SOURCE0 1
1162 hc-c2-no 49.1 112.12 SOURCE0 1
1163 hc-c2-oh 52.3 116.22 SOURCE0 1
1164 hc-c2-os 51.7 116.11 SOURCE0 1
1165 hc-c2-p3 51.4 117.19 SOURCE0 1
1166 hc-c2-p5 51.3 119.58 SOURCE0 1
1167 hc-c2-s4 42.7 116.12 SOURCE0 1
1168 hc-c2-s6 42.8 115.45 SOURCE0 1
1169 hc-c2-sh 42.4 115.63 SOURCE0 1
1170 hc-c2-ss 43.4 115.62 SOURCE0 1
1171 hn-c2-n4 11.9 112.74 SOURCE0 1
1172 hx-c2-n4 48.4 113.03 SOURCE3 3 0.3651 0.3873
1173 i -c2-i 61.0 117.94 SOURCE3 1 0.0000 0.0000
1174 n -c2-n 71.5 113.23 SOURCE3 1 0.0000 0.0000
1175 n -c2-n2 70.6 125.95 SOURCE3 2 5.0202 5.0202
1176 n -c2-na 74.6 105.42 SOURCE3 1 0.0000 0.0000
1177 n -c2-ss 67.4 109.31 SOURCE3 1 0.0000 0.0000
1178 n2-c2-n2 78.0 113.82 SOURCE3 1 0.0000 0.0000
1179 n2-c2-na 71.7 123.62 SOURCE3 1 0.0000 0.0000
1180 n2-c2-nh 72.6 124.27 SOURCE3 12 1.4852 2.4114
1181 n2-c2-oh 74.4 122.08 SOURCE3 1 0.0000 0.0000
1182 n2-c2-os 74.6 118.96 SOURCE3 2 1.1624 1.1624
1183 n2-c2-ss 62.9 129.77 SOURCE3 1 0.0000 0.0000
1184 n3-c2-n3 73.4 118.47 SOURCE0 1
1185 n4-c2-n4 67.7 113.93 SOURCE3 1 0.0000 0.0000
1186 na-c2-na 73.7 109.33 SOURCE3 3 2.8004 3.0187
1187 ne-c2-nh 73.3 122.72 SOURCE3 2 0.0000 0.0000
1188 nf-c2-nh 73.3 122.72 SOURCE3 2 same as ne-c2-nh
1189 nh-c2-nh 72.9 117.50 SOURCE3 18 4.1761 4.7058
1190 no-c2-no 68.6 113.90 SOURCE3 1 0.0000 0.0000
1191 o -c2-o 77.9 121.69 SOURCE0 1
1192 o -c2-s 64.0 127.68 SOURCE3 2 0.0547 0.0547
1193 oh-c2-oh 76.0 114.33 SOURCE3 1 0.0000 0.0000
1194 os-c2-os 74.2 115.80 SOURCE3 1 0.0000 0.0000
1195 p2-c2-p2 100.6 129.80 SOURCE0 1
1196 p3-c2-p3 97.1 115.54 SOURCE3 1 0.0000 0.0000
1197 p5-c2-p5 95.3 121.85 SOURCE0 1
1198 s -c2-s 62.5 121.67 SOURCE0 1
1199 s4-c2-s4 61.9 120.32 SOURCE0 1
1200 s4-c2-s6 62.0 119.95 SOURCE0 1
1201 s6-c2-s6 62.0 119.97 SOURCE0 1
1202 sh-c2-sh 64.1 110.48 SOURCE3 1 0.0000 0.0000
1203 sh-c2-ss 62.7 117.82 SOURCE0 1
1204 ss-c2-ss 62.8 120.24 SOURCE3 1 0.0000 0.0000
1205 br-c3-br 66.6 111.75 SOURCE2 2 0.9500 0.9500
1206 br-c3-c1 62.8 111.80 SOURCE2 3 0.2000 0.2160
1207 br-c3-c3 63.0 109.25 SOURCE3 10 0.5567 0.5685
1208 br-c3-h1 43.1 103.04 SOURCE3 5 0.2592 0.3092
1209 br-c3-hc 42.4 106.50 SOURCE0 1
1210 c -c3-c 63.7 112.95 SOURCE3 3 2.9833 3.2539
1211 c -c3-c2 64.6 109.73 SOURCE3 3 5.3858 5.7300
1212 c -c3-c3 63.8 110.53 SOURCE3 62 1.7223 1.9636
1213 c -c3-ca 64.1 111.23 SOURCE3 2 0.0000 0.0000
1214 c -c3-h1 47.6 107.66 SOURCE3 66 1.2143 1.4015
1215 c -c3-hc 47.2 109.68 SOURCE3 614 0.4058 0.6426
1216 c -c3-hx 47.4 108.64 SOURCE3 1 0.0000 0.0000
1217 c -c3-n 66.7 111.56 SOURCE3 28 0.7771 1.7981
1218 c -c3-n3 65.8 113.91 SOURCE3 2 0.0000 0.0000
1219 c -c3-n4 65.8 111.54 SOURCE3 1 0.0000 0.0000
1220 c -c3-na 68.6 105.72 SOURCE3 2 2.6464 2.6464
1221 c -c3-oh 68.4 109.46 SOURCE3 2 1.1805 1.1805
1222 c -c3-os 68.0 109.82 SOURCE3 10 1.4728 2.0612
1223 c -c3-ss 61.7 111.58 SOURCE3 5 1.4553 1.9506
1224 c1-c3-c1 66.5 109.00 SOURCE2 1 0.0000 0.0000
1225 c1-c3-c3 64.2 111.59 SOURCE0 1
1226 c1-c3-cl 58.5 110.63 SOURCE2 3 1.1556 1.2257
1227 c1-c3-h1 49.1 105.97 SOURCE3 2 0.4303 0.4303
1228 c1-c3-hc 48.3 109.75 SOURCE3 12 0.7064 0.8436
1229 c1-c3-os 68.1 112.83 SOURCE3 2 0.4762 0.4762
1230 c2-c3-c2 64.6 109.71 SOURCE0 1
1231 c2-c3-c3 63.7 110.96 SOURCE3 12 2.5022 3.2903
1232 c2-c3-f 66.4 111.30 SOURCE2 2 0.4000 0.4000
1233 c2-c3-h1 47.0 110.46 SOURCE3 17 1.0324 1.1525
1234 c2-c3-hc 47.0 110.49 SOURCE3 159 0.5121 0.7479
1235 c2-c3-n3 66.5 111.47 SOURCE3 3 2.1065 2.2409
1236 c2-c3-oh 68.3 109.72 SOURCE3 2 1.8365 1.8365
1237 c2-c3-os 68.3 108.88 SOURCE3 2 1.3604 1.3604
1238 c2-c3-ss 63.6 104.97 SOURCE3 2 2.2248 2.2248
1239 c3-c3-c3 63.2 110.63 SOURCE3 507 1.7605 2.7845
1240 c3-c3-ca 62.5 114.61 SOURCE3 8 2.6906 2.7907
1241 c3-c3-cc 64.7 108.10 SOURCE3 5 4.5525 4.8691
1242 c3-c3-cd 64.7 108.10 SOURCE3 5 same as c3-c3-cc
1243 c3-c3-cl 57.8 110.33 SOURCE3 20 0.9282 1.1495
1244 c3-c3-cx 65.6 104.10 SOURCE3 2 0.0000 0.0000
1245 c3-c3-cy 63.6 109.62 SOURCE3 5 1.6598 2.0747
1246 c3-c3-f 66.2 109.41 SOURCE3 18 0.9661 1.1878
1247 c3-c3-h1 46.4 110.07 SOURCE3 457 0.9255 1.1542
1248 c3-c3-h2 46.0 111.59 SOURCE3 8 0.7200 1.1217
1249 c3-c3-hc 46.4 110.05 SOURCE3 2092 0.5379 0.6991
1250 c3-c3-hx 46.0 111.74 SOURCE3 15 1.0925 1.2365
1251 c3-c3-i 58.5 110.96 SOURCE3 2 0.0000 0.0000
1252 c3-c3-n 65.9 112.13 SOURCE3 31 1.0775 2.0700
1253 c3-c3-n2 66.4 109.16 SOURCE3 8 1.3147 1.4079
1254 c3-c3-n3 66.2 110.38 SOURCE3 69 2.0699 2.9054
1255 c3-c3-n4 66.0 108.93 SOURCE3 11 2.7418 3.0139
1256 c3-c3-na 65.8 112.59 SOURCE3 4 2.2797 2.6730
1257 c3-c3-nh 66.6 109.78 SOURCE3 2 0.0333 0.0333
1258 c3-c3-oh 67.7 109.43 SOURCE3 48 0.9661 1.5023
1259 c3-c3-os 67.8 108.42 SOURCE3 122 1.0750 1.6759
1260 c3-c3-p5 77.0 114.24 SOURCE3 4 2.0849 2.5420
1261 c3-c3-s6 62.4 111.90 SOURCE3 2 1.7244 1.7244
1262 c3-c3-sh 61.5 111.09 SOURCE3 4 2.8882 2.8907
1263 c3-c3-ss 61.1 112.69 SOURCE3 24 2.0616 2.1842
1264 ca-c3-ca 63.6 112.47 SOURCE3 3 0.4951 0.5285
1265 ca-c3-cc 65.2 108.08 SOURCE3 8 3.1217 4.1083
1266 ca-c3-cd 65.2 108.08 SOURCE3 8 same as ca-c3-cc
1267 ca-c3-h1 46.8 110.95 SOURCE3 12 0.8880 1.1170
1268 ca-c3-hc 47.0 110.15 SOURCE3 47 1.1349 1.2602
1269 ca-c3-n2 66.0 112.10 SOURCE3 1 0.0000 0.0000
1270 ca-c3-nc 68.2 106.51 SOURCE3 1 0.0000 0.0000
1271 ca-c3-nd 68.2 106.51 SOURCE3 1 same as ca-c3-nc
1272 ca-c3-oh 67.2 112.97 SOURCE3 1 0.0000 0.0000
1273 ca-c3-os 67.7 110.51 SOURCE3 4 3.2176 3.2176
1274 cc-c3-cc 65.5 107.99 SOURCE3 10 5.0855 5.1937
1275 cd-c3-cd 65.5 107.99 SOURCE3 10 5.0855 5.1937
1276 cc-c3-cd 67.3 102.35 SOURCE3 1 0.0000 0.0000
1277 cc-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215
1278 cd-c3-h1 47.0 111.62 SOURCE3 20 0.7861 1.0215
1279 cc-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276
1280 cd-c3-hc 47.2 110.86 SOURCE3 85 0.8792 1.0276
1281 cc-c3-nc 68.4 107.04 SOURCE3 2 0.0000 0.0000
1282 cd-c3-nd 68.4 107.04 SOURCE3 2 same as cc-c3-nc
1283 cc-c3-os 67.8 111.28 SOURCE3 7 2.5177 2.9265
1284 cd-c3-os 67.8 111.28 SOURCE3 7 same as cc-c3-os
1285 cd-c3-sh 61.1 114.02 SOURCE3 1 0.0000 0.0000
1286 cc-c3-sh 61.1 114.02 SOURCE3 1 same as cd-c3-sh
1287 ce-c3-hc 47.0 110.98 SOURCE3 27 0.1170 0.1559
1288 cf-c3-hc 47.0 110.98 SOURCE3 27 same as ce-c3-hc
1289 cl-c3-cl 54.2 111.03 SOURCE2 6 0.9889 1.1324
1290 cl-c3-f 59.0 109.60 SOURCE2 3 0.3333 0.3742
1291 cl-c3-h1 40.7 105.93 SOURCE3 19 0.9624 1.1883
1292 cl-c3-hc 40.3 107.65 SOURCE2 2 2.2500 2.2500
1293 cx-c3-hc 46.7 111.35 SOURCE3 4 0.0000 0.0000
1294 cy-c3-hc 46.5 110.17 SOURCE3 16 0.5607 0.5693
1295 f -c3-f 71.3 107.16 SOURCE2 10 0.9600 1.1324
1296 f -c3-h1 51.6 107.85 SOURCE3 14 0.8579 0.9537
1297 f -c3-h2 51.4 108.41 SOURCE3 6 0.4791 0.5081
1298 f -c3-hc 51.3 108.92 SOURCE2 5 2.4272 3.0534
1299 f -c3-n2 69.2 110.40 SOURCE2 3 2.3333 2.6470
1300 h1-c3-h1 39.2 109.55 SOURCE3 1888 0.8483 1.1205
1301 h1-c3-n 49.8 109.32 SOURCE3 91 0.8246 1.0325
1302 h1-c3-n2 49.3 109.61 SOURCE3 63 0.7888 1.0452
1303 h1-c3-n3 49.4 109.92 SOURCE3 313 0.8219 1.1810
1304 h1-c3-na 49.9 109.45 SOURCE3 53 0.7716 0.9555
1305 h1-c3-nc 50.1 108.57 SOURCE3 6 0.0720 0.0764
1306 h1-c3-nd 50.1 108.57 SOURCE3 6 same as h1-c3-nc
1307 h1-c3-nh 49.7 109.96 SOURCE3 70 0.4865 0.7000
1308 h1-c3-no 48.1 107.56 SOURCE3 3 0.0000 0.0000
1309 h1-c3-o 52.0 117.19 SOURCE3 6 0.0003 0.0003
1310 h1-c3-oh 51.0 109.88 SOURCE3 63 1.1555 1.3172
1311 h1-c3-os 50.8 108.82 SOURCE3 541 0.5769 0.8042
1312 h1-c3-s 41.2 112.60 SOURCE3 6 0.0026 0.0026
1313 h1-c3-s4 42.9 108.66 SOURCE3 201 0.2964 0.3834
1314 h1-c3-s6 43.9 108.11 SOURCE3 160 0.3521 0.5518
1315 h1-c3-sh 42.4 109.21 SOURCE3 22 1.0660 1.2028
1316 h1-c3-ss 42.4 109.34 SOURCE3 356 0.4558 0.6573
1317 h1-c3-sx 42.8 108.69 SOURCE3 90 0.2163 0.2749
1318 h1-c3-sy 43.7 108.09 SOURCE3 93 0.2266 0.2556
1319 h2-c3-h2 39.0 109.19 SOURCE3 29 1.8754 3.1352
1320 h2-c3-i 38.7 104.99 SOURCE3 2 0.0000 0.0000
1321 h2-c3-n 50.0 108.31 SOURCE3 4 0.0000 0.0000
1322 h2-c3-n2 49.1 110.22 SOURCE3 6 0.2011 0.2133
1323 h2-c3-n3 49.3 109.91 SOURCE3 4 0.0000 0.0000
1324 h2-c3-na 50.3 107.66 SOURCE3 6 1.2854 1.4096
1325 h2-c3-nc 49.8 109.47 SOURCE3 10 0.2445 0.3133
1326 h2-c3-nd 49.8 109.47 SOURCE3 10 same as h2-c3-nc
1327 h2-c3-nh 49.5 110.80 SOURCE3 4 0.0000 0.0000
1328 h2-c3-no 47.8 108.69 SOURCE3 4 0.0000 0.0000
1329 h2-c3-o 53.8 108.97 SOURCE3 4 0.0000 0.0000
1330 h2-c3-oh 51.3 108.30 SOURCE3 6 0.5117 0.5715
1331 h2-c3-os 50.8 108.58 SOURCE3 44 0.9621 1.2773
1332 h2-c3-s 42.3 106.75 SOURCE3 4 0.0000 0.0000
1333 h2-c3-s4 42.9 108.58 SOURCE3 8 0.2408 0.2408
1334 h2-c3-s6 43.8 108.42 SOURCE3 4 0.0000 0.0000
1335 h2-c3-sh 42.7 107.87 SOURCE3 6 0.4125 0.4376
1336 h2-c3-ss 42.3 109.75 SOURCE3 10 0.2525 0.3442
1337 h3-c3-n3 50.1 106.77 SOURCE3 1 0.0000 0.0000
1338 h3-c3-nc 49.9 109.37 SOURCE3 1 0.0000 0.0000
1339 h3-c3-nd 49.9 109.37 SOURCE3 1 same as h3-c3-nc
1340 h3-c3-nh 50.0 108.93 SOURCE3 1 0.0000 0.0000
1341 hc-c3-hc 39.4 108.35 SOURCE3 2380 0.7199 0.9006
1342 hc-c3-i 38.6 104.99 SOURCE0 1
1343 hc-c3-n 49.8 109.50 SOURCE0 1
1344 hc-c3-n2 49.3 109.50 SOURCE0 1
1345 hc-c3-n3 49.4 109.80 SOURCE2 5 1.5200 2.0070
1346 hc-c3-n4 49.0 107.90 SOURCE0 1
1347 hc-c3-na 49.9 109.50 SOURCE0 1
1348 hc-c3-nh 49.4 111.54 SOURCE0 1
1349 hc-c3-no 48.2 107.20 SOURCE2 1 0.0000 0.0000
1350 hc-c3-oh 51.1 109.50 SOURCE0 1
1351 hc-c3-os 50.9 108.70 SOURCE2 13 2.0769 2.3739
1352 hc-c3-p2 52.4 110.18 SOURCE3 25 0.3432 0.4057
1353 hc-c3-p3 52.7 110.14 SOURCE3 325 0.4003 0.5126
1354 hc-c3-p4 53.2 109.59 SOURCE3 87 0.2573 0.3196
1355 hc-c3-p5 53.8 109.64 SOURCE3 69 0.5787 0.8112
1356 hc-c3-px 53.5 109.74 SOURCE3 84 0.2586 0.3474
1357 hc-c3-py 53.9 109.54 SOURCE3 39 0.1670 0.1999
1358 hc-c3-s4 43.1 107.50 SOURCE2 1 0.0000 0.0000
1359 hc-c3-s6 43.8 108.20 SOURCE0 1
1360 hc-c3-sh 42.7 107.87 SOURCE2 3 1.9778 2.0981
1361 hc-c3-ss 42.5 108.76 SOURCE2 3 1.4244 1.6891
1362 hx-c3-hx 39.0 110.74 SOURCE3 137 0.3838 0.5531
1363 hx-c3-n4 49.0 107.91 SOURCE3 148 0.4013 0.5899
1364 i -c3-i 62.0 113.12 SOURCE3 1 0.0000 0.0000
1365 n -c3-n 68.8 113.81 SOURCE3 1 0.0000 0.0000
1366 n2-c3-n2 69.9 107.70 SOURCE3 1 0.0000 0.0000
1367 n2-c3-os 71.1 108.03 SOURCE3 1 0.0000 0.0000
1368 n3-c3-n3 69.3 110.48 SOURCE3 1 0.0000 0.0000
1369 n3-c3-nc 68.8 113.29 SOURCE3 1 0.0000 0.0000
1370 n3-c3-nd 68.8 113.29 SOURCE3 1 same as n3-c3-nc
1371 n3-c3-nh 71.1 105.80 SOURCE3 1 0.0000 0.0000
1372 n4-c3-n4 67.1 113.32 SOURCE3 1 0.0000 0.0000
1373 na-c3-na 69.1 113.49 SOURCE3 1 0.0000 0.0000
1374 na-c3-os 71.2 109.19 SOURCE3 2 0.6009 0.6009
1375 nc-c3-nc 70.0 110.61 SOURCE3 1 0.0000 0.0000
1376 nd-c3-nd 70.0 110.61 SOURCE3 1 same as nc-c3-nc
1377 nc-c3-nh 69.3 112.43 SOURCE3 1 0.0000 0.0000
1378 nd-c3-nh 69.3 112.43 SOURCE3 1 same as nc-c3-nh
1379 nc-c3-os 69.3 115.41 SOURCE3 3 0.8415 1.0288
1380 nd-c3-os 69.3 115.41 SOURCE3 3 same as nc-c3-os
1381 nh-c3-nh 71.4 105.87 SOURCE3 1 0.0000 0.0000
1382 no-c3-no 67.0 108.76 SOURCE3 1 0.0000 0.0000
1383 o -c3-o 73.4 122.30 SOURCE3 1 0.0000 0.0000
1384 oh-c3-oh 72.1 111.08 SOURCE3 1 0.0000 0.0000
1385 oh-c3-os 71.1 113.27 SOURCE3 1 0.0000 0.0000
1386 oh-c3-sh 63.3 115.46 SOURCE3 1 0.0000 0.0000
1387 os-c3-os 71.7 110.24 SOURCE3 17 1.6690 2.1340
1388 os-c3-ss 65.0 109.20 SOURCE3 1 0.0000 0.0000
1389 p2-c3-p2 98.2 110.48 SOURCE3 1 0.0000 0.0000
1390 p3-c3-p3 98.9 110.16 SOURCE3 1 0.0000 0.0000
1391 p5-c3-p5 97.9 116.24 SOURCE3 1 0.0000 0.0000
1392 s -c3-s 58.3 123.35 SOURCE3 1 0.0000 0.0000
1393 s4-c3-s4 62.4 112.29 SOURCE3 2 1.2724 1.2724
1394 s4-c3-s6 62.6 113.52 SOURCE0 1
1395 s6-c3-s6 63.7 111.75 SOURCE3 1 0.0000 0.0000
1396 sh-c3-sh 60.8 116.26 SOURCE3 1 0.0000 0.0000
1397 sh-c3-ss 62.3 110.73 SOURCE0 1
1398 ss-c3-ss 62.8 109.02 SOURCE3 2 0.2226 0.2226
1399 br-ca-br 67.3 117.60 SOURCE0 1
1400 br-ca-ca 63.5 118.13 SOURCE3 8 0.5232 0.6041
1401 c -ca-c 62.7 120.00 SOURCE0 1
1402 c -ca-c3 62.6 118.06 SOURCE0 1
1403 c -ca-ca 64.6 120.14 SOURCE3 40 0.3838 0.4788
1404 c -ca-ha 46.5 115.90 SOURCE0 1
1405 c -ca-hc 11.2 120.00 SOURCE0 1
1406 c -ca-nc 64.4 130.80 SOURCE0 1
1407 c -ca-nd 64.4 130.80 SOURCE0 1 same as c -ca-nc
1408 c1-ca-c1 64.7 120.00 SOURCE0 1
1409 c1-ca-ca 65.9 120.00 SOURCE0 1
1410 c2-ca-c2 62.9 120.00 SOURCE0 1
1411 c2-ca-ca 64.7 120.60 SOURCE0 1
1412 c3-ca-c2 62.2 120.00 SOURCE0 1
1413 c3-ca-c3 62.4 116.80 SOURCE0 1
1414 c3-ca-ca 63.8 120.63 SOURCE3 60 0.5436 0.7175
1415 c3-ca-cp 63.7 120.63 SOURCE3 60 0.5436 0.7175
1416 c3-ca-cq 63.7 120.63 SOURCE3 60 0.5436 0.7175
1417 ca-ca-ca 67.2 119.97 SOURCE3 1969 0.1024 0.3480
1418 ca-ca-cc 66.0 120.10 SOURCE3 103 0.2645 0.3451
1419 ca-ca-cd 66.0 120.10 SOURCE3 103 0.2645 0.3451
1420 ca-ca-ce 64.9 120.66 SOURCE3 14 0.1371 0.1564
1421 ca-ca-cf 64.9 120.66 SOURCE3 14 same as ca-ca-ce
1422 ca-ca-cg 65.9 120.05 SOURCE3 6 0.2260 0.2397
1423 ca-ca-ch 65.9 120.05 SOURCE3 6 same as ca-ca-cg
1424 ca-ca-cl 58.4 119.90 SOURCE2 2 0.0000 0.0000
1425 ca-ca-cp 67.2 119.07 SOURCE3 14 2.0133 2.3077
1426 ca-ca-cq 67.2 119.07 SOURCE3 14 2.0133 2.3077
1427 ca-ca-cx 64.8 119.68 SOURCE3 2 0.0000 0.0000
1428 ca-ca-f 67.6 118.74 SOURCE3 2 0.0000 0.0000
1429 ca-ca-h4 48.2 121.09 SOURCE3 57 1.0923 1.4696
1430 ca-ca-ha 48.5 120.01 SOURCE3 2980 0.1509 0.2511
1431 ca-ca-i 58.6 118.47 SOURCE3 10 0.4657 0.6181
1432 ca-ca-n 68.0 119.89 SOURCE3 18 0.1731 0.2095
1433 ca-ca-n2 66.8 119.57 SOURCE0 1
1434 ca-ca-n3 18.5 121.19 SOURCE0 1
1435 ca-ca-n4 67.3 118.41 SOURCE3 6 0.1594 0.1691
1436 ca-ca-na 70.2 118.34 SOURCE3 54 2.1861 3.6168
1437 ca-ca-nb 69.2 122.63 SOURCE3 83 0.9345 1.1249
1438 ca-ca-nc 70.1 119.72 SOURCE3 22 2.1776 3.3994
1439 ca-ca-nd 70.1 119.72 SOURCE3 22 2.1776 3.3994
1440 ca-ca-ne 67.7 119.88 SOURCE3 24 0.2867 0.3637
1441 ca-ca-nf 67.7 119.88 SOURCE3 24 0.2867 0.3637
1442 ca-ca-nh 69.3 120.13 SOURCE3 193 0.4375 0.6341
1443 ca-ca-no 66.9 119.54 SOURCE3 10 1.0504 1.3187
1444 ca-ca-o 70.9 123.43 SOURCE3 4 0.0000 0.0000
1445 ca-ca-oh 69.8 119.94 SOURCE3 14 0.1421 0.1627
1446 ca-ca-os 69.8 119.20 SOURCE3 52 0.4006 0.5240
1447 ca-ca-p2 77.9 114.36 SOURCE0 1
1448 ca-ca-p3 76.3 120.73 SOURCE3 6 0.1200 0.1273
1449 ca-ca-p4 77.1 120.30 SOURCE0 1
1450 ca-ca-p5 77.6 119.98 SOURCE0 1
1451 ca-ca-pe 76.3 120.45 SOURCE3 20 0.2577 0.2719
1452 ca-ca-pf 76.3 120.45 SOURCE3 20 0.2577 0.2719
1453 ca-ca-px 76.4 120.53 SOURCE3 10 0.4207 0.4509
1454 ca-ca-py 77.4 119.98 SOURCE3 6 0.0632 0.0670
1455 ca-ca-s 62.2 122.55 SOURCE3 4 0.0000 0.0000
1456 ca-ca-s4 61.7 119.15 SOURCE0 1
1457 ca-ca-s6 62.5 119.11 SOURCE0 1
1458 ca-ca-sh 61.5 120.13 SOURCE3 4 0.0431 0.0431
1459 ca-ca-ss 62.0 119.93 SOURCE3 16 0.3295 0.3901
1460 ca-ca-sx 61.2 119.18 SOURCE3 6 0.0409 0.0434
1461 ca-ca-sy 61.6 119.89 SOURCE3 24 1.1928 1.8813
1462 cd-ca-nb 66.9 126.21 SOURCE3 1 0.0000 0.0000
1463 cc-ca-nb 66.9 126.21 SOURCE3 1 same as cd-ca-nb
1464 cl-ca-cl 54.2 118.72 SOURCE0 1
1465 cp-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484
1466 cq-ca-ha 48.0 121.08 SOURCE3 12 1.5789 1.7484
1467 cp-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000
1468 cq-ca-sy 63.9 111.18 SOURCE3 2 0.0000 0.0000
1469 f -ca-f 68.1 117.50 SOURCE0 1
1470 h4-ca-n 49.5 116.02 SOURCE0 1
1471 h4-ca-na 51.9 114.65 SOURCE3 5 1.5115 1.5484
1472 h4-ca-nb 51.8 115.94 SOURCE3 52 0.5536 0.7370
1473 h4-ca-nc 51.5 118.36 SOURCE0 1
1474 h4-ca-nd 51.5 118.36 SOURCE0 1 same as h4-ca-nc
1475 h4-ca-os 52.3 111.15 SOURCE0 1
1476 h4-ca-ss 42.4 116.19 SOURCE0 1
1477 h5-ca-nb 51.8 116.35 SOURCE3 30 0.4960 0.5545
1478 h5-ca-nc 50.7 122.11 SOURCE0 1
1479 h5-ca-nd 50.7 122.11 SOURCE0 1 same as h5-ca-nc
1480 ha-ca-n2 48.1 116.00 SOURCE2 1 0.0000 0.0000
1481 ha-ca-p2 50.1 122.56 SOURCE0 1
1482 i -ca-i 62.3 119.28 SOURCE0 1
1483 n -ca-nc 69.7 123.86 SOURCE0 1
1484 n -ca-nd 69.7 123.86 SOURCE0 1 same as n -ca-nc
1485 n -ca-nh 71.3 116.16 SOURCE0 1
1486 n2-ca-n2 66.5 120.00 SOURCE0 1
1487 n2-ca-na 69.2 119.60 SOURCE0 1
1488 n4-ca-n4 67.7 116.82 SOURCE0 1
1489 na-ca-na 74.5 113.32 SOURCE0 1
1490 na-ca-nb 70.2 128.56 SOURCE3 3 0.3052 0.3533
1491 nb-ca-nb 71.2 125.84 SOURCE3 17 2.5680 4.1190
1492 nb-ca-nd 71.1 126.50 SOURCE3 2 0.0000 0.0000
1493 nb-ca-nc 71.1 126.50 SOURCE3 2 same as nb-ca-nd
1494 nb-ca-nh 72.6 118.96 SOURCE3 3 0.0580 0.0706
1495 nc-ca-nc 70.7 128.74 SOURCE0 1
1496 nd-ca-nd 70.7 128.74 SOURCE0 1 same as nc-ca-nc
1497 nc-ca-nh 72.8 118.86 SOURCE0 1
1498 nd-ca-nh 72.8 118.86 SOURCE0 1 same as nc-ca-nh
1499 nh-ca-nh 71.4 120.98 SOURCE0 1
1500 no-ca-no 67.4 117.14 SOURCE0 1
1501 o -ca-o 75.5 126.82 SOURCE0 1
1502 oh-ca-oh 72.6 120.00 SOURCE0 1
1503 os-ca-os 74.0 113.73 SOURCE0 1
1504 p2-ca-p2 94.5 121.20 SOURCE0 1
1505 p3-ca-p3 95.2 121.46 SOURCE0 1
1506 p5-ca-p5 97.3 120.00 SOURCE0 1
1507 s -ca-s 61.4 125.14 SOURCE0 1
1508 s4-ca-s4 65.0 105.81 SOURCE0 1
1509 s6-ca-s6 66.0 105.81 SOURCE0 1
1510 sh-ca-sh 61.0 120.24 SOURCE0 1
1511 ss-ca-ss 62.9 115.15 SOURCE0 1
1512 c -cc-c2 65.4 121.76 SOURCE3 1 0.0000 0.0000
1513 c -cd-c2 65.4 121.76 SOURCE3 1 same as c -cc-c2
1514 c -cc-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063
1515 c -cd-c3 64.9 112.75 SOURCE3 4 0.2063 0.2063
1516 c -cc-ca 63.6 122.95 SOURCE3 1 0.0000 0.0000
1517 c -cd-ca 63.6 122.95 SOURCE3 1 same as c -cc-ca
1518 c -cc-cc 63.7 122.69 SOURCE3 2 0.0000 0.0000
1519 c -cd-cd 63.7 122.69 SOURCE3 2 0.0000 0.0000
1520 c -cc-cd 65.7 119.92 SOURCE3 61 2.5574 3.8679
1521 c -cd-cc 65.7 119.92 SOURCE3 61 2.5574 3.8679
1522 c -cc-cl 57.8 121.79 SOURCE3 1 0.0000 0.0000
1523 c -cd-cl 57.8 121.79 SOURCE3 1 same as c -cc-cl
1524 c -cc-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713
1525 c -cd-ha 47.0 117.02 SOURCE3 56 1.2989 1.9713
1526 c -cc-n2 68.4 120.89 SOURCE3 1 0.0000 0.0000
1527 c -cd-n2 68.4 120.89 SOURCE3 1 same as c -cc-n2
1528 c -cc-nd 70.1 112.91 SOURCE3 1 0.0000 0.0000
1529 c -cd-nc 70.1 112.91 SOURCE3 1 same as c -cc-nd
1530 c -cc-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845
1531 c -cd-oh 68.5 118.74 SOURCE3 3 5.1845 5.1845
1532 c2-cc-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000
1533 c2-cd-c3 63.3 126.11 SOURCE3 2 0.0000 0.0000
1534 c2-cc-ca 64.4 128.22 SOURCE3 1 0.0000 0.0000
1535 c2-cd-ca 64.4 128.22 SOURCE3 1 same as c2-cc-ca
1536 c2-cc-cc 65.3 125.41 SOURCE3 3 2.0867 2.0867
1537 c2-cd-cd 65.3 125.41 SOURCE3 3 2.0867 2.0867
1538 c2-cc-cd 69.1 117.02 SOURCE3 2 0.0703 0.0703
1539 c2-cd-cc 69.1 117.02 SOURCE3 2 same as c2-cc-cd
1540 c2-cc-ha 48.7 122.72 SOURCE3 2 0.0092 0.0092
1541 c2-cd-ha 48.7 122.72 SOURCE3 2 same as c2-cc-ha
1542 c2-cc-n 67.7 126.90 SOURCE3 1 0.0000 0.0000
1543 c2-cd-n 67.7 126.90 SOURCE3 1 same as c2-cc-n
1544 c2-cc-os 70.5 119.31 SOURCE3 2 2.2167 2.2167
1545 c2-cd-os 70.5 119.31 SOURCE3 2 same as c2-cc-os
1546 c3-cc-ca 64.1 117.81 SOURCE3 8 9.2044 9.2060
1547 c3-cd-ca 64.1 117.81 SOURCE3 8 same as c3-cc-ca
1548 c3-cc-cc 64.7 115.97 SOURCE3 4 2.7731 3.0507
1549 c3-cd-cd 64.7 115.97 SOURCE3 4 2.7731 3.0507
1550 c3-cc-cd 64.8 119.45 SOURCE3 35 7.1944 8.2040
1551 c3-cd-cc 64.8 119.45 SOURCE3 35 7.1944 8.2040
1552 c3-cc-cf 65.4 117.84 SOURCE3 1 0.0000 0.0000
1553 c3-cd-ce 65.4 117.84 SOURCE3 1 same as c3-cc-cf
1554 c3-cc-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091
1555 c3-cd-ha 45.1 121.52 SOURCE3 32 2.8716 3.2091
1556 c3-cc-n2 64.5 131.55 SOURCE3 1 0.0000 0.0000
1557 c3-cd-n2 64.5 131.55 SOURCE3 1 same as c3-cc-n2
1558 c3-cc-na 65.5 122.80 SOURCE3 4 0.4055 0.4308
1559 c3-cd-na 65.5 122.80 SOURCE3 4 0.4055 0.4308
1560 c3-cc-nc 65.8 121.44 SOURCE3 2 0.1912 0.1912
1561 c3-cd-nd 65.8 121.44 SOURCE3 2 same as c3-cc-nc
1562 c3-cc-nd 66.4 121.96 SOURCE3 6 4.6612 4.8451
1563 c3-cd-nc 66.4 121.96 SOURCE3 6 4.6612 4.8451
1564 ca-cc-cc 67.7 111.04 SOURCE3 9 5.2494 7.9455
1565 ca-cd-cd 67.7 111.04 SOURCE3 9 5.2494 7.9455
1566 ca-cc-cd 68.2 113.51 SOURCE3 26 6.3054 7.4229
1567 ca-cd-cc 68.2 113.51 SOURCE3 26 6.3054 7.4229
1568 ca-cc-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167
1569 ca-cd-h4 45.6 128.66 SOURCE3 10 2.0866 3.1167
1570 ca-cc-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691
1571 ca-cd-ha 46.4 124.04 SOURCE3 34 2.5190 3.6691
1572 ca-cc-n 72.5 104.87 SOURCE3 1 0.0000 0.0000
1573 ca-cd-n 72.5 104.87 SOURCE3 1 same as ca-cc-n
1574 ca-cc-nd 70.2 115.05 SOURCE3 6 3.7100 4.3938
1575 ca-cc-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 added by eajfpeters
1576 ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938
1577 ca-cd-nc 70.2 115.05 SOURCE3 6 3.7100 4.3938 added by eajfpeters
1578 ca-cc-os 69.5 116.24 SOURCE3 4 3.6507 5.0903
1579 ca-cd-os 69.5 116.24 SOURCE3 4 same as ca-cc-os
1580 ca-cc-ss 64.9 111.09 SOURCE3 4 0.0000 0.0000
1581 ca-cd-ss 64.9 111.09 SOURCE3 4 same as ca-cc-ss
1582 cc-cc-cc 67.9 110.70 SOURCE3 54 2.3111 3.4091
1583 cd-cd-cd 67.9 110.70 SOURCE3 54 2.3111 3.4091
1584 cc-cc-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960
1585 cc-cd-cd 68.2 114.19 SOURCE3 517 5.4334 6.5960
1586 cc-cc-cf 65.6 123.92 SOURCE3 1 0.0000 0.0000
1587 cd-cd-ce 65.6 123.92 SOURCE3 1 same as cc-cc-cf
1588 cc-cc-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734
1589 cd-cd-h4 45.6 129.47 SOURCE3 171 1.7718 2.2734
1590 cc-cc-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195
1591 cd-cd-ha 46.6 123.74 SOURCE3 656 2.7165 3.3195
1592 cc-cc-n 67.9 119.89 SOURCE3 36 0.1731 0.2095
1593 cd-cd-n 67.9 119.89 SOURCE3 36 0.1731 0.2095
1594 cc-cc-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642
1595 cd-cd-n2 69.3 121.15 SOURCE3 6 0.4642 0.4642
1596 cc-cc-na 72.2 106.80 SOURCE3 33 0.4847 0.6297
1597 cd-cd-na 72.2 106.80 SOURCE3 33 same as cc-cc-na
1598 cc-cc-nc 70.0 113.42 SOURCE3 4 1.1985 1.3957
1599 cd-cd-nd 70.0 113.42 SOURCE3 4 same as cc-cc-nc
1600 cc-cc-nd 71.1 112.56 SOURCE3 141 3.3765 4.2871
1601 cd-cd-nc 71.1 112.56 SOURCE3 141 3.3765 4.2871
1602 cc-cc-os 68.4 120.43 SOURCE3 4 7.5873 8.6974
1603 cd-cd-os 68.4 120.43 SOURCE3 4 same as cc-cc-os
1604 cc-cc-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000
1605 cd-cd-ss 63.8 115.02 SOURCE3 2 0.0000 0.0000
1606 cd-cc-cd 69.3 115.51 SOURCE3 2 0.0000 0.0000
1607 cc-cd-cc 69.3 115.51 SOURCE3 2 0.0000 0.0000
1608 cd-cc-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355
1609 cc-cd-h4 47.2 129.11 SOURCE3 418 2.0265 3.1355
1610 cd-cc-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334
1611 cc-cd-ha 48.4 122.89 SOURCE3 584 2.3225 2.9334
1612 cd-cc-n 70.7 115.52 SOURCE3 52 1.0811 1.3322
1613 cc-cd-n 70.7 115.52 SOURCE3 52 1.0811 1.3322
1614 cd-cc-na 72.9 109.42 SOURCE3 265 1.3410 2.6051
1615 cc-cd-na 72.9 109.42 SOURCE3 265 1.3410 2.6051
1616 cd-cc-nc 71.0 114.98 SOURCE3 23 4.6219 5.3935
1617 cc-cd-nd 71.0 114.98 SOURCE3 23 4.6219 5.3935
1618 cd-cc-nh 68.4 125.04 SOURCE3 1 0.0000 0.0000
1619 cc-cd-nh 68.4 125.04 SOURCE3 1 same as cd-cc-nh
1620 cd-cc-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018
1621 cc-cd-oh 68.8 126.44 SOURCE3 3 0.5018 0.5018
1622 cd-cc-os 70.0 120.30 SOURCE3 64 3.4271 5.4354
1623 cc-cd-os 70.0 120.30 SOURCE3 64 3.4271 5.4354
1624 cd-cc-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653
1625 cc-cd-ss 63.6 118.17 SOURCE3 37 3.1217 5.1653
1626 cl-cc-nd 59.8 125.30 SOURCE3 1 0.0000 0.0000
1627 cl-cd-nc 59.8 125.30 SOURCE3 1 same as cl-cc-nd
1628 h4-cc-n 50.4 117.62 SOURCE3 53 0.6887 0.9721
1629 h4-cd-n 50.4 117.62 SOURCE3 53 0.6887 0.9721
1630 h4-cc-na 50.2 119.66 SOURCE3 294 0.9445 2.4702
1631 h4-cd-na 50.2 119.66 SOURCE3 294 0.9445 2.4702
1632 h4-cc-nc 50.0 120.03 SOURCE3 16 1.9828 2.3863
1633 h4-cd-nd 50.0 120.03 SOURCE3 16 1.9828 2.3863
1634 h4-cc-nd 51.4 119.11 SOURCE3 135 1.2486 1.6946
1635 h4-cd-nc 51.4 119.11 SOURCE3 135 1.2486 1.6946
1636 h4-cc-os 52.3 111.89 SOURCE3 61 1.5084 2.3500
1637 h4-cd-os 52.3 111.89 SOURCE3 61 1.5084 2.3500
1638 h4-cc-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156
1639 h4-cd-ss 43.0 117.75 SOURCE3 40 2.0527 3.1156
1640 h5-cc-na 49.8 122.10 SOURCE3 16 1.2773 1.4626
1641 h5-cd-na 49.8 122.10 SOURCE3 16 1.2773 1.4626
1642 h5-cc-nc 49.3 123.70 SOURCE3 6 0.2952 0.3547
1643 h5-cd-nd 49.3 123.70 SOURCE3 6 0.2952 0.3547
1644 h5-cc-nd 50.1 125.38 SOURCE3 40 1.6952 2.2157
1645 h5-cd-nc 50.1 125.38 SOURCE3 40 1.6952 2.2157
1646 h5-cc-os 51.3 116.33 SOURCE3 12 2.1788 3.2919
1647 h5-cd-os 51.3 116.33 SOURCE3 12 2.1788 3.2919
1648 h5-cc-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237
1649 h5-cd-ss 42.2 122.00 SOURCE3 6 0.5719 0.7237
1650 ha-cc-na 49.8 121.50 SOURCE2 1 0.0000 0.0000
1651 ha-cd-na 49.8 121.50 SOURCE2 1 same as ha-cc-na
1652 ha-cc-nc 50.7 116.54 SOURCE3 5 1.4298 1.4482
1653 ha-cd-nd 50.7 116.54 SOURCE3 5 1.4298 1.4482
1654 ha-cc-nd 51.4 118.88 SOURCE3 20 2.6038 2.8923
1655 ha-cd-nc 51.4 118.88 SOURCE3 20 2.6038 2.8923
1656 ha-cc-os 52.5 110.86 SOURCE3 7 1.2407 1.3846
1657 ha-cd-os 52.5 110.86 SOURCE3 7 1.2407 1.3846
1658 ha-cc-ss 42.3 121.64 SOURCE2 5 1.0080 1.3276
1659 ha-cd-ss 42.3 121.64 SOURCE2 5 same as ha-cc-ss
1660 n -cc-c 68.2 116.06 SOURCE3 1 0.0000 0.0000
1661 c -cd-n 68.2 116.06 SOURCE3 1 same as n -cc-c
1662 n -cc-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000
1663 n -cd-nh 72.2 117.01 SOURCE3 2 0.0000 0.0000
1664 na-cc-nc 69.7 125.32 SOURCE3 1 0.0000 0.0000
1665 na-cd-nd 69.7 125.32 SOURCE3 1 same as na-cc-nc
1666 na-cc-nd 74.8 112.02 SOURCE3 17 1.9564 2.2434
1667 na-cd-nc 74.8 112.02 SOURCE3 17 1.9564 2.2434
1668 nc-cc-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642
1669 nc-cd-nd 72.5 118.69 SOURCE3 9 6.4647 6.6642
1670 nc-cc-ss 64.6 119.86 SOURCE3 2 0.0000 0.0000
1671 nd-cd-ss 64.6 119.86 SOURCE3 2 same as nc-cc-ss
1672 nd-cc-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313
1673 nc-cd-nh 72.4 120.11 SOURCE3 5 0.7833 0.9313
1674 nd-cc-os 73.0 119.14 SOURCE3 16 7.0412 7.4096
1675 nc-cd-os 73.0 119.14 SOURCE3 16 7.0412 7.4096
1676 nd-cc-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449
1677 nc-cd-ss 66.5 114.51 SOURCE3 8 0.2795 0.3449
1678 nh-cc-nh 72.9 115.96 SOURCE3 1 0.0000 0.0000
1679 nh-cd-nh 72.9 115.96 SOURCE3 1 same as nh-cc-nh
1680 os-cc-ss 62.0 132.01 SOURCE3 1 0.0000 0.0000
1681 os-cd-ss 62.0 132.01 SOURCE3 1 same as os-cc-ss
1682 ss-cc-ss 62.2 122.30 SOURCE3 2 0.0000 0.0000
1683 ss-cd-ss 62.2 122.30 SOURCE3 2 same as ss-cc-ss
1684 c -cd-nd 64.3 130.80 SOURCE3 1 0.0000 0.0000
1685 c -cc-nc 64.3 130.80 SOURCE3 1 same as c -cd-nd
1686 c3-cd-os 67.8 115.89 SOURCE3 1 0.0000 0.0000
1687 c3-cc-os 67.8 115.89 SOURCE3 1 same as c3-cd-os
1688 cd-cd-nh 68.6 118.98 SOURCE3 1 0.0000 0.0000
1689 cc-cc-nh 68.6 118.98 SOURCE3 1 same as cd-cd-nh
1690 cd-cd-pc 80.8 115.36 SOURCE3 84 3.0583 3.2889
1691 cc-cc-pd 80.8 115.36 SOURCE3 84 same as cd-cd-pc
1692 ha-cd-pc 53.6 121.76 SOURCE3 84 2.0450 2.2216
1693 ha-cc-pd 53.6 121.76 SOURCE3 84 same as ha-cd-pc
1694 n -cd-nc 70.9 123.86 SOURCE3 1 0.0000 0.0000
1695 n -cc-nd 70.9 123.86 SOURCE3 1 same as n -cd-nc
1696 nd-cd-nh 73.9 111.94 SOURCE3 1 0.0000 0.0000
1697 nc-cc-nh 73.9 111.94 SOURCE3 1 same as nd-cd-nh
1698 c -ce-c 63.5 118.85 SOURCE3 1 0.0000 0.0000
1699 c -cf-c 63.5 118.85 SOURCE3 1 same as c -ce-c
1700 c -ce-c2 65.8 120.42 SOURCE3 13 1.3613 1.8877
1701 c -cf-c2 65.8 120.42 SOURCE3 13 same as c -ce-c2
1702 c -ce-c3 63.1 118.00 SOURCE3 4 2.0537 2.1860
1703 c -cf-c3 63.1 118.00 SOURCE3 4 same as c -ce-c3
1704 c -ce-cf 64.3 126.41 SOURCE3 2 5.7847 5.7847
1705 c -cf-ce 64.3 126.41 SOURCE3 2 same as c -ce-cf
1706 c -ce-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158
1707 c -cf-ha 46.6 117.26 SOURCE3 11 2.2096 2.7158
1708 c -ce-nh 66.7 122.76 SOURCE3 1 0.0000 0.0000
1709 c -cf-nh 66.7 122.76 SOURCE3 1 same as c -ce-nh
1710 c2-ce-c3 64.3 122.89 SOURCE3 7 0.8750 1.0449
1711 c2-cf-c3 64.3 122.89 SOURCE3 7 same as c2-ce-c3
1712 c2-ce-ca 65.2 123.08 SOURCE3 6 2.1558 2.1589
1713 c2-cf-ca 65.2 123.08 SOURCE3 6 same as c2-ce-ca
1714 c2-ce-ce 65.7 123.08 SOURCE3 12 0.5820 0.6518
1715 c2-cf-cf 65.7 123.08 SOURCE3 12 same as c2-ce-ce
1716 c2-ce-cg 66.5 122.22 SOURCE3 3 0.7952 0.8434
1717 c2-cf-ch 66.5 122.22 SOURCE3 3 same as c2-ce-cg
1718 c2-ce-ha 49.6 121.10 SOURCE3 46 1.8238 2.4054
1719 c2-cf-ha 49.6 121.10 SOURCE3 46 same as c2-ce-ha
1720 c2-ce-n2 70.3 128.70 SOURCE3 1 0.0000 0.0000
1721 c2-cf-n2 70.3 128.70 SOURCE3 1 same as c2-ce-n2
1722 c2-ce-ne 69.7 118.32 SOURCE3 7 0.8179 1.0468
1723 c2-cf-nf 69.7 118.32 SOURCE3 7 same as c2-ce-ne
1724 c2-ce-p2 77.9 118.24 SOURCE0 1
1725 c2-cf-p2 77.9 118.24 SOURCE0 1 same as c2-ce-p2
1726 c2-ce-pe 77.6 118.76 SOURCE3 8 2.1170 2.3984
1727 c2-cf-pf 77.6 118.76 SOURCE3 8 same as c2-ce-pe
1728 c2-ce-px 77.2 119.72 SOURCE3 6 0.3888 0.5213
1729 c2-cf-px 77.2 119.72 SOURCE3 6 same as c2-ce-px
1730 c2-ce-py 77.4 122.13 SOURCE3 5 3.0715 3.1367
1731 c2-cf-py 77.4 122.13 SOURCE3 5 same as c2-ce-py
1732 c2-ce-sx 61.6 119.87 SOURCE3 5 0.6330 0.8557
1733 c2-cf-sx 61.6 119.87 SOURCE3 5 same as c2-ce-sx
1734 c2-ce-sy 62.0 120.35 SOURCE3 5 0.4293 0.5401
1735 c2-cf-sy 62.0 120.35 SOURCE3 5 same as c2-ce-sy
1736 c3-ce-ca 63.2 117.62 SOURCE3 1 0.0000 0.0000
1737 c3-cf-ca 63.2 117.62 SOURCE3 1 same as c3-ce-ca
1738 c3-ce-ce 63.3 118.71 SOURCE3 4 1.3456 1.5974
1739 c3-cf-cf 63.3 118.71 SOURCE3 4 same as c3-ce-ce
1740 c3-ce-n2 68.6 116.94 SOURCE3 2 0.0000 0.0000
1741 c3-cf-n2 68.6 116.94 SOURCE3 2 same as c3-ce-n2
1742 ca-ce-ca 63.8 117.93 SOURCE3 1 0.0000 0.0000
1743 ca-cf-ca 63.8 117.93 SOURCE3 1 same as ca-ce-ca
1744 ca-ce-ha 46.7 116.87 SOURCE3 4 1.2172 1.4055
1745 ca-cf-ha 46.7 116.87 SOURCE3 4 same as ca-ce-ha
1746 ca-ce-n2 68.5 120.72 SOURCE3 1 0.0000 0.0000
1747 ca-cf-n2 68.5 120.72 SOURCE3 1 same as ca-ce-n2
1748 ce-ce-ce 64.5 118.74 SOURCE3 1 0.0000 0.0000
1749 cf-cf-cf 64.5 118.74 SOURCE3 1 same as ce-ce-ce
1750 ce-ce-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670
1751 cf-cf-ha 47.5 115.90 SOURCE3 12 0.3242 0.4670
1752 ce-ce-n2 68.5 123.00 SOURCE3 2 0.0000 0.0000
1753 cf-cf-n2 68.5 123.00 SOURCE3 2 same as ce-ce-n2
1754 cf-ce-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696
1755 ce-cf-ha 50.6 116.11 SOURCE3 4 1.6696 1.6696
1756 cg-ce-cg 66.0 116.75 SOURCE3 1 0.0000 0.0000
1757 ch-cf-ch 66.0 116.75 SOURCE3 1 same as cg-ce-cg
1758 cg-ce-ha 47.8 117.00 SOURCE2 1 0.0000 0.0000
1759 ch-cf-ha 47.8 117.00 SOURCE2 1 same as cg-ce-ha
1760 cg-ce-n1 69.3 119.50 SOURCE2 1 0.0000 0.0000
1761 ch-cf-n1 69.3 119.50 SOURCE2 1 same as cg-ce-n1
1762 ha-ce-n2 52.9 119.51 SOURCE3 2 0.4623 0.4623
1763 ha-cf-n2 52.9 119.51 SOURCE3 2 same as ha-ce-n2
1764 ha-ce-ne 49.2 118.59 SOURCE3 5 1.0130 1.1113
1765 ha-cf-nf 49.2 118.59 SOURCE3 5 same as ha-ce-ne
1766 ha-ce-nh 52.1 114.99 SOURCE3 1 0.0000 0.0000
1767 ha-cf-nh 52.1 114.99 SOURCE3 1 same as ha-ce-nh
1768 ha-ce-p2 51.4 120.11 SOURCE0 1
1769 ha-cf-p2 51.4 120.11 SOURCE0 1 same as ha-ce-p2
1770 ha-ce-pe 51.4 119.33 SOURCE3 6 0.7187 0.8966
1771 ha-cf-pf 51.4 119.33 SOURCE3 6 same as ha-ce-pe
1772 ha-ce-px 51.7 117.90 SOURCE3 6 0.1568 0.1809
1773 ha-cf-px 51.7 117.90 SOURCE3 6 same as ha-ce-px
1774 ha-ce-py 52.3 118.72 SOURCE3 3 0.2888 0.3064
1775 ha-cf-py 52.3 118.72 SOURCE3 3 same as ha-ce-py
1776 ha-ce-sx 41.8 115.45 SOURCE3 3 0.6260 0.6640
1777 ha-cf-sx 41.8 115.45 SOURCE3 3 same as ha-ce-sx
1778 ha-ce-sy 42.3 114.86 SOURCE3 3 0.4447 0.4717
1779 ha-cf-sy 42.3 114.86 SOURCE3 3 same as ha-ce-sy
1780 ne-ce-ne 68.1 123.87 SOURCE3 1 0.0000 0.0000
1781 nf-cf-nf 68.1 123.87 SOURCE3 1 same as ne-ce-ne
1782 pe-ce-pe 92.4 129.79 SOURCE3 1 0.0000 0.0000
1783 pf-cf-pf 92.4 129.79 SOURCE3 1 same as pe-ce-pe
1784 py-ce-py 102.6 108.06 SOURCE3 1 0.0000 0.0000
1785 py-cf-py 102.6 108.06 SOURCE3 1 same as py-ce-py
1786 sx-ce-sx 60.6 120.32 SOURCE3 1 0.0000 0.0000
1787 sx-cf-sx 60.6 120.32 SOURCE3 1 same as sx-ce-sx
1788 sy-ce-sy 61.2 119.97 SOURCE3 1 0.0000 0.0000
1789 sy-cf-sy 61.2 119.97 SOURCE3 1 same as sy-ce-sy
1790 c -cf-cc 63.9 126.07 SOURCE3 1 0.0000 0.0000
1791 c -ce-cd 63.9 126.07 SOURCE3 1 same as c -cf-cc
1792 cc-cf-ha 49.3 119.16 SOURCE3 1 0.0000 0.0000
1793 cd-ce-ha 49.3 119.16 SOURCE3 1 same as cc-cf-ha
1794 ce-cf-cf 63.8 130.92 SOURCE3 2 5.4656 5.4656
1795 ce-ce-cf 63.8 130.92 SOURCE3 2 same as ce-cf-cf
1796 cf-cf-n1 66.6 127.15 SOURCE3 2 2.1936 2.1936
1797 ce-ce-n1 66.6 127.15 SOURCE3 2 same as cf-cf-n1
1798 ha-cf-n1 52.5 115.96 SOURCE3 2 3.5425 3.5425
1799 ha-ce-n1 52.5 115.96 SOURCE3 2 same as ha-cf-n1
1800 c -cg-c1 56.2 179.14 SOURCE3 2 0.0000 0.0000
1801 c -ch-c1 56.2 179.14 SOURCE3 2 same as c -cg-c1
1802 c1-cg-ca 56.4 180.00 SOURCE3 2 0.0000 0.0000
1803 c1-ch-ca 56.4 180.00 SOURCE3 2 same as c1-cg-ca
1804 c1-cg-ce 56.9 178.32 SOURCE3 1 0.0000 0.0000
1805 c1-ch-cf 56.9 178.32 SOURCE3 1 same as c1-cg-ce
1806 c1-cg-cg 58.1 180.00 SOURCE3 2 0.0000 0.0000
1807 c1-ch-ch 58.1 180.00 SOURCE3 2 same as c1-cg-cg
1808 c1-cg-ne 61.7 170.02 SOURCE3 4 0.9102 1.1724
1809 c1-ch-nf 61.7 170.02 SOURCE3 4 same as c1-cg-ne
1810 c1-cg-pe 71.8 173.29 SOURCE3 11 4.6016 4.9305
1811 c1-ch-pf 71.8 173.29 SOURCE3 11 same as c1-cg-pe
1812 ca-cg-n1 58.8 180.00 SOURCE3 1 0.0000 0.0000
1813 ca-ch-n1 58.8 180.00 SOURCE3 1 same as ca-cg-n1
1814 ce-cg-n1 59.1 179.58 SOURCE3 2 0.0000 0.0000
1815 cf-ch-n1 59.1 179.58 SOURCE3 2 same as ce-cg-n1
1816 n1-cg-ne 63.4 176.17 SOURCE2 3 2.5556 3.0641
1817 n1-ch-nf 63.4 176.17 SOURCE2 3 same as n1-cg-ne
1818 f -cl-f 0.0 87.50 SOURCE2 1 0.0000 0.0000
1819 ca-cp-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123
1820 ca-cp-cp 62.6 127.01 SOURCE3 18 7.1022 7.1465
1821 ca-cp-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000
1822 cp-cp-cp 72.2 90.00 SOURCE3 4 0.0000 0.0000
1823 cp-cp-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000
1824 ca-cq-ca 67.1 118.75 SOURCE3 4 0.0123 0.0123
1825 ca-cq-cq 62.6 127.01 SOURCE3 18 7.1022 7.1465
1826 ca-cq-nb 68.7 122.97 SOURCE3 2 0.0000 0.0000
1827 cq-cq-cq 72.2 90.00 SOURCE3 4 0.0000 0.0000
1828 cq-cq-nb 67.9 116.43 SOURCE3 2 0.0000 0.0000
1829 c -cu-cu 95.0 62.60 SOURCE2 1 0.0000 0.0000
1830 cu-cu-cx 101.0 50.80 SOURCE2 1 0.0000 0.0000
1831 cu-cu-ha 46.1 147.73 SOURCE2 3 1.8889 2.0950
1832 cv-cv-cy 73.3 94.17 SOURCE3 2 0.0000 0.0000
1833 cv-cv-ha 47.3 133.70 SOURCE3 2 0.0000 0.0000
1834 cx-cv-cx 84.7 63.90 SOURCE2 1 0.0000 0.0000
1835 cy-cv-ha 42.9 132.14 SOURCE3 2 0.0000 0.0000
1836 c -cx-cx 72.6 88.75 SOURCE2 2 31.0500 31.0500
1837 c -cx-hc 46.0 118.50 SOURCE2 1 0.0000 0.0000
1838 c2-cx-hc 44.5 124.20 SOURCE2 2 0.0000 0.0000
1839 c3-cx-c3 61.5 120.00 SOURCE2 1 0.0000 0.0000
1840 c3-cx-cx 61.7 120.67 SOURCE3 4 0.0000 0.0000
1841 ca-cx-oh 69.3 112.93 SOURCE3 1 0.0000 0.0000
1842 ca-cx-os 66.5 118.12 SOURCE3 2 0.0000 0.0000
1843 cl-cx-cl 54.4 114.20 SOURCE2 1 0.0000 0.0000
1844 cl-cx-cx 56.9 118.70 SOURCE2 1 0.0000 0.0000
1845 cl-cx-h1 40.4 111.43 SOURCE3 1 0.0000 0.0000
1846 cl-cx-hc 39.6 115.80 SOURCE2 1 0.0000 0.0000
1847 cu-cx-cu 91.5 54.60 SOURCE2 1 0.0000 0.0000
1848 cx-cx-cx 85.3 63.75 SOURCE2 11 6.2810 11.0052
1849 cx-cx-cy 67.5 100.53 SOURCE3 4 0.0000 0.0000
1850 cx-cx-f 64.7 117.25 SOURCE3 2 0.0000 0.0000
1851 cx-cx-h1 45.5 119.66 SOURCE3 12 0.2763 0.4529
1852 cx-cx-hc 45.8 117.92 SOURCE3 92 0.7174 1.1927
1853 cx-cx-n3 65.3 116.30 SOURCE2 1 0.0000 0.0000
1854 cx-cx-os 93.3 59.41 SOURCE3 4 0.0000 0.0000
1855 cy-cx-hc 44.0 125.43 SOURCE3 2 0.0000 0.0000
1856 f -cx-f 70.6 106.90 SOURCE2 2 1.4000 1.4000
1857 f -cx-h1 50.3 111.68 SOURCE3 1 0.0000 0.0000
1858 f -cx-hc 50.2 112.30 SOURCE2 1 0.0000 0.0000
1859 h1-cx-h1 38.4 115.45 SOURCE3 4 0.0168 0.0168
1860 h1-cx-os 50.0 115.17 SOURCE3 8 0.0226 0.0226
1861 h2-cx-h2 37.9 119.43 SOURCE3 1 0.0000 0.0000
1862 h2-cx-n2 47.6 117.18 SOURCE3 4 0.0000 0.0000
1863 hc-cx-hc 38.6 114.47 SOURCE3 19 0.2816 0.3295
1864 hc-cx-os 50.3 114.10 SOURCE2 1 0.0000 0.0000
1865 n -cx-oh 69.2 119.75 SOURCE3 2 0.0000 0.0000
1866 n -cx-os 91.6 65.98 SOURCE3 1 0.0000 0.0000
1867 n2-cx-n2 102.1 50.16 SOURCE3 1 0.0000 0.0000
1868 oh-cx-oh 76.7 107.85 SOURCE3 1 0.0000 0.0000
1869 oh-cx-os 71.6 118.12 SOURCE3 4 1.3581 1.3581
1870 os-cx-os 93.3 66.95 SOURCE3 1 0.0000 0.0000
1871 c -cy-cy 71.4 85.95 SOURCE3 4 2.1019 2.1019
1872 c -cy-hc 45.7 113.85 SOURCE3 8 0.2067 0.2067
1873 c -cy-os 74.7 88.50 SOURCE2 1 0.0000 0.0000
1874 c2-cy-cy 66.1 100.40 SOURCE2 1 0.0000 0.0000
1875 c3-cy-cy 62.0 114.15 SOURCE3 12 5.4760 6.0450
1876 c3-cy-h1 46.6 109.66 SOURCE3 2 0.0000 0.0000
1877 c3-cy-hc 46.2 111.55 SOURCE3 5 0.5021 0.6276
1878 c3-cy-n3 65.3 112.92 SOURCE3 2 0.0000 0.0000
1879 cl-cy-cy 57.6 112.00 SOURCE3 2 0.0000 0.0000
1880 cl-cy-h1 41.0 106.59 SOURCE3 1 0.0000 0.0000
1881 cl-cy-hc 39.6 114.00 SOURCE2 1 0.0000 0.0000
1882 cv-cy-cy 71.8 85.83 SOURCE3 2 0.0000 0.0000
1883 cv-cy-hc 45.8 115.88 SOURCE3 4 0.0000 0.0000
1884 cx-cy-cy 66.1 101.23 SOURCE3 4 0.0000 0.0000
1885 cx-cy-hc 45.3 118.30 SOURCE2 3 5.4000 5.7799
1886 cy-cy-cy 70.2 87.61 SOURCE3 32 1.1419 1.5407
1887 cy-cy-h1 44.9 114.84 SOURCE3 20 1.8317 2.5651
1888 cy-cy-hc 44.8 115.14 SOURCE3 114 0.7232 0.8364
1889 cy-cy-n 64.9 112.13 SOURCE3 31 1.0775 2.0700
1890 cy-cy-n3 73.5 87.58 SOURCE3 4 0.6135 0.6135
1891 cy-cy-oh 66.0 114.19 SOURCE3 4 0.0000 0.0000
1892 cy-cy-os 72.9 91.10 SOURCE3 4 0.4160 0.4160
1893 h1-cy-h1 39.0 109.72 SOURCE3 6 0.7518 0.8087
1894 h1-cy-n3 48.2 113.36 SOURCE3 6 1.3680 1.4509
1895 h1-cy-oh 50.9 111.49 SOURCE3 2 0.0000 0.0000
1896 h1-cy-os 49.7 110.94 SOURCE3 8 0.6521 0.6522
1897 hc-cy-hc 39.2 109.04 SOURCE3 28 0.4802 0.5962
1898 ca-i -cl 0.0 90.21 SOURCE3 2 0.0000 0.0000
1899 ca-i -o 0.0 97.08 SOURCE3 5 0.1786 0.2233
1900 cl-i -cl 0.0 179.58 SOURCE3 1 0.0000 0.0000
1901 br-n -br 66.6 116.20 SOURCE3 1 0.0000 0.0000
1902 br-n -c 61.9 120.77 SOURCE3 5 2.1068 2.6390
1903 br-n -ca 62.1 118.19 SOURCE0 1
1904 br-n -cd 62.3 118.19 SOURCE3 1 0.0000 0.0000
1905 br-n -cc 62.3 118.19 SOURCE3 1 same as br-n -cd
1906 c -n -c 67.4 119.63 SOURCE3 13 6.4901 7.0653
1907 c -n -c1 68.5 117.04 SOURCE3 1 0.0000 0.0000
1908 c -n -c2 65.1 122.15 SOURCE3 9 4.1277 5.1016
1909 c -n -c3 63.9 121.35 SOURCE3 54 1.7456 2.3808
1910 c -n -ca 64.3 123.71 SOURCE3 10 3.3441 3.8159
1911 c -n -cc 65.2 124.19 SOURCE3 57 1.8239 2.2262
1912 c -n -cd 65.2 124.19 SOURCE3 57 1.8239 2.2262
1913 c -n -cl 58.2 115.32 SOURCE3 3 0.5092 0.5401
1914 c -n -cx 65.9 112.77 SOURCE3 1 0.0000 0.0000
1915 c -n -f 68.3 108.63 SOURCE3 3 4.4109 4.6785
1916 c -n -hn 49.2 118.46 SOURCE3 157 1.8119 2.4094
1917 c -n -i 56.3 120.38 SOURCE3 5 1.6364 2.1600
1918 c -n -n 68.2 118.42 SOURCE3 10 2.3102 2.8922
1919 c -n -n2 68.1 120.59 SOURCE3 9 1.9051 3.2410
1920 c -n -n3 67.1 120.43 SOURCE3 5 0.9122 0.9481
1921 c -n -n4 68.8 112.32 SOURCE3 5 1.2355 1.2622
1922 c -n -na 68.2 119.20 SOURCE3 11 2.1211 2.3032
1923 c -n -nc 68.6 120.31 SOURCE3 4 1.9095 2.2197
1924 c -n -nd 68.6 120.31 SOURCE3 4 same as c -n -nc
1925 c -n -nh 68.0 117.06 SOURCE3 4 0.4170 0.4454
1926 c -n -no 66.5 118.16 SOURCE3 4 4.5037 5.4870
1927 c -n -o 71.6 118.90 SOURCE3 9 4.4216 5.4085
1928 c -n -oh 69.5 113.39 SOURCE3 6 1.2395 1.3345
1929 c -n -os 69.1 113.14 SOURCE3 7 2.9643 3.0839
1930 c -n -p2 76.5 124.56 SOURCE3 8 2.7083 3.6907
1931 c -n -p3 75.8 122.54 SOURCE3 9 3.4441 4.4802
1932 c -n -p4 76.8 123.44 SOURCE3 1 0.0000 0.0000
1933 c -n -p5 78.3 121.27 SOURCE3 4 2.2442 2.6505
1934 c -n -pc 77.0 122.23 SOURCE3 3 2.7141 2.8787
1935 c -n -pd 77.0 122.23 SOURCE3 3 same as c -n -pc
1936 c -n -s 59.0 126.55 SOURCE3 3 4.0857 4.3365
1937 c -n -s4 60.1 120.41 SOURCE3 4 2.6351 3.1760
1938 c -n -s6 61.7 119.57 SOURCE3 4 2.7801 3.2191
1939 c -n -sh 61.9 119.54 SOURCE3 4 1.5284 1.7681
1940 c -n -ss 62.0 120.37 SOURCE3 7 1.1024 1.4450
1941 c1-n -c1 73.5 102.69 SOURCE0 1
1942 c1-n -ca 65.9 118.88 SOURCE0 1
1943 c1-n -cd 67.0 118.88 SOURCE3 1 0.0000 0.0000
1944 c1-n -cc 67.0 118.88 SOURCE3 1 same as c1-n -cd
1945 c2-n -c2 65.2 116.75 SOURCE3 1 0.0000 0.0000
1946 c2-n -c3 62.1 123.87 SOURCE3 1 0.0000 0.0000
1947 c2-n -ca 64.9 116.54 SOURCE0 1
1948 c2-n -cd 65.9 116.54 SOURCE3 1 0.0000 0.0000
1949 c2-n -cc 65.9 116.54 SOURCE3 1 same as c2-n -cd
1950 c2-n -hn 47.4 117.86 SOURCE3 5 3.0657 3.7489
1951 c3-n -c3 64.0 112.62 SOURCE3 3 1.9371 2.0546
1952 c3-n -ca 62.4 121.15 SOURCE0 1
1953 c3-n -cc 63.3 121.17 SOURCE3 4 1.1758 1.2476
1954 c3-n -cd 63.3 121.17 SOURCE3 4 1.1758 1.2476
1955 c3-n -hn 46.0 116.78 SOURCE3 39 1.6197 2.1985
1956 ca-n -ca 64.5 116.80 SOURCE3 1 0.0000 0.0000
1957 ca-n -cd 65.0 118.42 SOURCE3 1 0.0000 0.0000
1958 ca-n -cc 65.0 118.42 SOURCE3 1 same as ca-n -cd
1959 ca-n -cl 56.9 117.72 SOURCE0 1
1960 ca-n -f 64.6 114.92 SOURCE0 1
1961 ca-n -hn 47.6 114.59 SOURCE3 4 0.3352 0.3353
1962 ca-n -i 56.6 119.30 SOURCE0 1
1963 ca-n -n2 66.8 118.25 SOURCE3 1 0.0000 0.0000
1964 ca-n -n4 64.1 122.98 SOURCE0 1
1965 ca-n -na 66.8 117.57 SOURCE0 1
1966 ca-n -nc 68.8 113.03 SOURCE0 1
1967 ca-n -nd 68.8 113.03 SOURCE0 1 same as ca-n -nc
1968 ca-n -nh 66.4 116.45 SOURCE0 1
1969 ca-n -p2 79.6 112.32 SOURCE0 1
1970 ca-n -p3 74.2 125.11 SOURCE0 1
1971 ca-n -s4 60.0 118.40 SOURCE0 1
1972 ca-n -s6 61.6 117.32 SOURCE0 1
1973 ca-n -ss 62.2 116.60 SOURCE0 1
1974 cc-n -cc 68.8 108.92 SOURCE3 11 0.2418 0.3167
1975 cd-n -cd 68.8 108.92 SOURCE3 11 same as cc-n -cc
1976 cc-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166
1977 cd-n -hn 47.5 121.52 SOURCE3 4 1.9166 1.9166
1978 cc-n -nc 69.9 113.03 SOURCE3 1 0.0000 0.0000
1979 cd-n -nd 69.9 113.03 SOURCE3 1 same as cc-n -nc
1980 cd-n -cl 57.3 117.72 SOURCE3 1 0.0000 0.0000
1981 cc-n -cl 57.3 117.72 SOURCE3 1 same as cd-n -cl
1982 cd-n -f 65.6 114.92 SOURCE3 1 0.0000 0.0000
1983 cc-n -f 65.6 114.92 SOURCE3 1 same as cd-n -f
1984 cd-n -i 56.6 119.30 SOURCE3 1 0.0000 0.0000
1985 cc-n -i 56.6 119.30 SOURCE3 1 same as cd-n -i
1986 cd-n -n 66.5 121.37 SOURCE3 1 0.0000 0.0000
1987 cc-n -n 66.5 121.37 SOURCE3 1 same as cd-n -n
1988 cd-n -n2 70.1 110.87 SOURCE3 1 0.0000 0.0000
1989 cc-n -n2 70.1 110.87 SOURCE3 1 same as cd-n -n2
1990 cd-n -na 67.9 117.57 SOURCE3 1 0.0000 0.0000
1991 cc-n -na 67.9 117.57 SOURCE3 1 same as cd-n -na
1992 cd-n -nh 67.1 117.52 SOURCE3 1 0.0000 0.0000
1993 cc-n -nh 67.1 117.52 SOURCE3 1 same as cd-n -nh
1994 cd-n -no 66.4 115.92 SOURCE3 1 0.0000 0.0000
1995 cc-n -no 66.4 115.92 SOURCE3 1 same as cd-n -no
1996 cd-n -o 70.1 120.54 SOURCE3 1 0.0000 0.0000
1997 cc-n -o 70.1 120.54 SOURCE3 1 same as cd-n -o
1998 cd-n -oh 67.3 118.15 SOURCE3 1 0.0000 0.0000
1999 cc-n -oh 67.3 118.15 SOURCE3 1 same as cd-n -oh
2000 cd-n -os 67.6 115.56 SOURCE3 1 0.0000 0.0000
2001 cc-n -os 67.6 115.56 SOURCE3 1 same as cd-n -os
2002 cd-n -p2 80.2 112.32 SOURCE3 1 0.0000 0.0000
2003 cc-n -p2 80.2 112.32 SOURCE3 1 same as cd-n -p2
2004 cd-n -p3 74.7 125.11 SOURCE3 1 0.0000 0.0000
2005 cc-n -p3 74.7 125.11 SOURCE3 1 same as cd-n -p3
2006 cd-n -p5 77.9 121.00 SOURCE3 1 0.0000 0.0000
2007 cc-n -p5 77.9 121.00 SOURCE3 1 same as cd-n -p5
2008 cd-n -s 60.8 118.29 SOURCE3 1 0.0000 0.0000
2009 cc-n -s 60.8 118.29 SOURCE3 1 same as cd-n -s
2010 cd-n -s4 60.3 118.40 SOURCE3 1 0.0000 0.0000
2011 cc-n -s4 60.3 118.40 SOURCE3 1 same as cd-n -s4
2012 cd-n -s6 62.0 117.32 SOURCE3 1 0.0000 0.0000
2013 cc-n -s6 62.0 117.32 SOURCE3 1 same as cd-n -s6
2014 cd-n -sh 61.6 119.13 SOURCE3 1 0.0000 0.0000
2015 cc-n -sh 61.6 119.13 SOURCE3 1 same as cd-n -sh
2016 cd-n -ss 62.6 116.60 SOURCE3 2 1.8318 1.8318
2017 cc-n -ss 62.6 116.60 SOURCE3 2 same as cd-n -ss
2018 cl-n -cl 54.3 111.69 SOURCE3 1 0.0000 0.0000
2019 cx-n -os 95.6 54.04 SOURCE3 1 0.0000 0.0000
2020 f -n -f 67.9 102.98 SOURCE3 1 0.0000 0.0000
2021 hn-n -hn 39.7 117.85 SOURCE3 15 1.8879 2.3694
2022 hn-n -i 36.1 117.24 SOURCE3 2 0.4435 0.4435
2023 hn-n -n 50.1 113.12 SOURCE3 7 2.2740 3.2954
2024 hn-n -n2 49.6 118.33 SOURCE3 5 2.0148 2.2377
2025 hn-n -n3 49.3 114.33 SOURCE3 3 2.6378 2.7978
2026 hn-n -n4 48.9 112.68 SOURCE3 3 1.8617 1.9746
2027 hn-n -na 50.4 113.55 SOURCE3 8 1.7554 1.9324
2028 hn-n -nh 49.6 112.41 SOURCE3 1 0.0000 0.0000
2029 hn-n -no 48.7 110.11 SOURCE3 1 0.0000 0.0000
2030 hn-n -o 53.8 116.32 SOURCE3 2 0.0175 0.0175
2031 hn-n -oh 50.7 109.21 SOURCE3 3 0.2949 0.3165
2032 hn-n -os 50.1 108.90 SOURCE3 3 0.5220 0.5537
2033 hn-n -p2 52.5 118.05 SOURCE3 7 2.5423 3.0564
2034 hn-n -p3 50.9 119.63 SOURCE3 2 0.0000 0.0000
2035 hn-n -p4 53.0 115.71 SOURCE3 1 0.0000 0.0000
2036 hn-n -p5 53.6 116.26 SOURCE3 3 0.6453 0.6845
2037 hn-n -s 41.1 114.92 SOURCE3 2 0.0260 0.0260
2038 hn-n -s4 41.2 112.46 SOURCE3 1 0.0000 0.0000
2039 hn-n -s6 42.5 112.68 SOURCE3 1 0.0000 0.0000
2040 hn-n -sh 42.2 114.91 SOURCE3 1 0.0000 0.0000
2041 hn-n -ss 42.4 115.60 SOURCE3 3 0.6047 0.6414
2042 i -n -i 60.7 118.20 SOURCE3 1 0.0000 0.0000
2043 n -n -n 69.9 114.62 SOURCE3 1 0.0000 0.0000
2044 n2-n -n2 70.2 116.89 SOURCE3 1 0.0000 0.0000
2045 n3-n -n3 68.0 117.94 SOURCE3 1 0.0000 0.0000
2046 n4-n -n4 68.4 112.69 SOURCE3 1 0.0000 0.0000
2047 na-n -na 69.6 117.38 SOURCE3 1 0.0000 0.0000
2048 nc-n -nc 71.3 116.41 SOURCE3 1 0.0000 0.0000
2049 nd-n -nd 71.3 116.41 SOURCE3 1 same as nc-n -nc
2050 nc-n -p2 80.7 117.21 SOURCE0 1
2051 nd-n -p2 80.7 117.21 SOURCE0 1 same as nc-n -p2
2052 nc-n -pc 80.5 117.21 SOURCE3 1 0.0000 0.0000
2053 nd-n -pd 80.5 117.21 SOURCE3 1 same as nc-n -pc
2054 nh-n -nh 68.6 115.18 SOURCE3 1 0.0000 0.0000
2055 no-n -no 68.5 108.66 SOURCE3 1 0.0000 0.0000
2056 o -n -o 73.4 128.61 SOURCE3 3 1.0018 1.0626
2057 oh-n -oh 72.0 107.26 SOURCE3 1 0.0000 0.0000
2058 os-n -os 71.3 106.53 SOURCE3 1 0.0000 0.0000
2059 p2-n -p2 98.0 119.62 SOURCE0 1
2060 p3-n -p3 100.7 108.73 SOURCE3 3 0.2443 0.2591
2061 p4-n -p4 102.8 108.55 SOURCE0 1
2062 p5-n -p5 108.5 99.99 SOURCE0 1
2063 pc-n -pc 97.6 119.62 SOURCE3 1 0.0000 0.0000
2064 pd-n -pd 97.6 119.62 SOURCE3 1 same as pc-n -pc
2065 s -n -s 58.5 126.00 SOURCE0 1
2066 s4-n -s4 61.0 113.75 SOURCE3 1 0.0000 0.0000
2067 s6-n -s6 61.2 119.68 SOURCE3 1 0.0000 0.0000
2068 sh-n -sh 61.5 119.03 SOURCE3 1 0.0000 0.0000
2069 ss-n -ss 62.1 118.49 SOURCE3 1 0.0000 0.0000
2070 c2-n1-o 73.1 116.94 SOURCE3 2 0.0060 0.0060
2071 c2-n1-s 64.7 118.00 SOURCE3 2 0.0121 0.0121
2072 cf-n1-o 71.1 122.40 SOURCE3 1 0.0000 0.0000
2073 ce-n1-o 71.1 122.40 SOURCE3 1 same as cf-n1-o
2074 cf-n1-s 64.8 117.34 SOURCE3 1 0.0000 0.0000
2075 ce-n1-s 64.8 117.34 SOURCE3 1 same as cf-n1-s
2076 o -n1-p2 84.7 116.05 SOURCE3 1 0.0000 0.0000
2077 p2-n1-s 80.3 119.93 SOURCE3 1 0.0000 0.0000
2078 n1-n1-s 54.6 180.00 SOURCE3 1 0.0000 0.0000
2079 br-n2-br 63.9 106.60 SOURCE0 1
2080 br-n2-c2 59.1 112.40 SOURCE3 1 0.0000 0.0000
2081 br-n2-n2 61.1 110.42 SOURCE3 1 0.0000 0.0000
2082 br-n2-o 60.1 114.47 SOURCE3 1 0.0000 0.0000
2083 br-n2-p2 80.1 111.03 SOURCE3 1 0.0000 0.0000
2084 br-n2-s 62.4 115.78 SOURCE3 1 0.0000 0.0000
2085 c -n2-c 62.7 123.80 SOURCE0 1
2086 c -n2-c2 66.2 120.97 SOURCE0 1
2087 c -n2-ca 62.4 120.50 SOURCE0 1
2088 c1-n2-c1 74.4 121.10 SOURCE0 1
2089 c1-n2-c3 58.7 151.88 SOURCE3 4 13.3413 15.8282
2090 c1-n2-cl 55.4 118.80 SOURCE2 1 0.0000 0.0000
2091 c1-n2-hn 51.5 126.50 SOURCE2 3 6.6667 7.6267
2092 c1-n2-n2 76.8 113.40 SOURCE0 1
2093 c1-n2-o 79.2 113.59 SOURCE0 1
2094 c1-n2-p2 84.8 119.57 SOURCE0 1
2095 c1-n2-s 69.8 117.67 SOURCE0 1
2096 c2-n2-c2 70.8 118.18 SOURCE0 1
2097 c2-n2-c3 66.1 115.30 SOURCE3 8 2.6931 4.2940
2098 c2-n2-ca 65.0 119.94 SOURCE0 1
2099 c2-n2-cl 56.7 112.64 SOURCE3 1 0.0000 0.0000
2100 c2-n2-f 68.3 108.14 SOURCE3 1 0.0000 0.0000
2101 c2-n2-hn 52.6 110.33 SOURCE3 9 0.5299 0.6498
2102 c2-n2-i 51.9 114.74 SOURCE3 2 0.0139 0.0139
2103 c2-n2-n 70.4 117.24 SOURCE3 5 3.9916 5.0254
2104 c2-n2-n2 77.9 103.59 SOURCE3 2 0.0000 0.0000
2105 c2-n2-n3 71.3 118.14 SOURCE0 1
2106 c2-n2-n4 62.4 112.22 SOURCE3 3 0.0383 0.0406
2107 c2-n2-na 69.3 117.58 SOURCE3 8 1.3943 1.6671
2108 c2-n2-nh 70.7 117.61 SOURCE3 6 2.3364 3.2642
2109 c2-n2-no 64.2 111.54 SOURCE3 1 0.0000 0.0000
2110 c2-n2-o 75.5 116.94 SOURCE0 1
2111 c2-n2-oh 72.4 109.82 SOURCE3 4 0.5608 0.7131
2112 c2-n2-os 72.0 110.01 SOURCE3 5 3.1049 4.2241
2113 c2-n2-p2 85.0 116.00 SOURCE0 1
2114 c2-n2-p3 77.5 119.30 SOURCE3 3 2.6860 2.8489
2115 c2-n2-p4 79.3 118.77 SOURCE0 1
2116 c2-n2-s 68.7 118.00 SOURCE0 1
2117 c2-n2-s4 68.1 112.29 SOURCE0 1
2118 c2-n2-s6 69.4 116.24 SOURCE0 1
2119 c2-n2-sh 63.1 115.48 SOURCE3 1 0.0000 0.0000
2120 c2-n2-ss 65.0 118.04 SOURCE3 4 1.9749 2.2804
2121 c3-n2-c3 63.8 110.70 SOURCE0 1
2122 c3-n2-ca 60.6 123.20 SOURCE0 1
2123 c3-n2-hn 45.2 118.40 SOURCE0 1
2124 c3-n2-n1 68.9 115.38 SOURCE3 1 0.0000 0.0000
2125 c3-n2-n2 69.3 111.18 SOURCE3 7 0.3839 0.4349
2126 c3-n2-nh 68.1 109.99 SOURCE3 1 0.0000 0.0000
2127 c3-n2-o 70.3 112.40 SOURCE2 1 0.0000 0.0000
2128 c3-n2-p2 82.1 114.21 SOURCE3 2 2.2772 2.2772
2129 c3-n2-s 65.7 116.72 SOURCE3 1 0.0000 0.0000
2130 c3-n2-s6 66.7 113.84 SOURCE3 1 0.0000 0.0000
2131 ca-n2-ca 63.6 112.20 SOURCE0 1
2132 ca-n2-hn 45.1 120.00 SOURCE0 1
2133 ca-n2-n2 68.8 113.53 SOURCE0 1
2134 ca-n2-o 69.4 116.00 SOURCE2 1 0.0000 0.0000
2135 ca-n2-p2 80.9 118.11 SOURCE0 1
2136 ca-n2-s 64.9 120.11 SOURCE0 1
2137 cc-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968
2138 cd-n2-hn 52.5 109.65 SOURCE3 3 0.0968 0.0968
2139 cd-n2-cl 55.9 115.79 SOURCE3 1 0.0000 0.0000
2140 cc-n2-cl 55.9 115.79 SOURCE3 1 same as cd-n2-cl
2141 ce-n2-hn 53.9 106.50 SOURCE3 1 0.0000 0.0000
2142 cf-n2-hn 53.9 106.50 SOURCE3 1 same as ce-n2-hn
2143 ce-n2-nh 70.5 119.08 SOURCE3 2 0.0000 0.0000
2144 cf-n2-nh 70.5 119.08 SOURCE3 2 same as ce-n2-nh
2145 ce-n2-o 77.4 112.16 SOURCE0 1
2146 cf-n2-o 77.4 112.16 SOURCE0 1 same as ce-n2-o
2147 ce-n2-oh 72.6 109.87 SOURCE3 1 0.0000 0.0000
2148 cf-n2-oh 72.6 109.87 SOURCE3 1 same as ce-n2-oh
2149 ce-n2-s 69.3 116.28 SOURCE0 1
2150 cf-n2-s 69.3 116.28 SOURCE0 1 same as ce-n2-s
2151 cl-n2-n1 59.3 108.70 SOURCE2 1 0.0000 0.0000
2152 cl-n2-n2 58.7 110.47 SOURCE3 1 0.0000 0.0000
2153 cl-n2-o 58.2 114.03 SOURCE0 1
2154 cl-n2-p2 74.0 112.98 SOURCE3 1 0.0000 0.0000
2155 cl-n2-s 58.5 115.77 SOURCE3 1 0.0000 0.0000
2156 cx-n2-n2 90.5 64.92 SOURCE3 2 0.0000 0.0000
2157 f -n2-n2 68.3 114.60 SOURCE2 1 0.0000 0.0000
2158 f -n2-o 71.2 110.10 SOURCE2 1 0.0000 0.0000
2159 f -n2-p2 84.3 107.10 SOURCE3 1 0.0000 0.0000
2160 f -n2-s 67.1 110.73 SOURCE3 1 0.0000 0.0000
2161 hn-n2-hn 38.6 120.00 SOURCE0 1
2162 hn-n2-n1 55.3 114.10 SOURCE2 1 0.0000 0.0000
2163 hn-n2-n2 55.8 105.01 SOURCE3 19 1.1377 1.5183
2164 hn-n2-ne 54.7 108.56 SOURCE3 29 4.7084 5.5708
2165 hn-n2-nf 54.7 108.56 SOURCE3 29 same as hn-n2-ne
2166 hn-n2-o 57.6 107.37 SOURCE3 1 0.0000 0.0000
2167 hn-n2-p2 58.6 112.09 SOURCE3 18 3.1633 4.0663
2168 hn-n2-p4 54.5 111.33 SOURCE3 1 0.0000 0.0000
2169 hn-n2-p5 56.3 122.34 SOURCE3 1 0.0000 0.0000
2170 hn-n2-pe 61.3 111.41 SOURCE3 20 3.8728 4.9895
2171 hn-n2-pf 61.3 111.41 SOURCE3 20 same as hn-n2-pe
2172 hn-n2-s 49.1 108.17 SOURCE3 1 0.0000 0.0000
2173 hn-n2-s2 48.3 115.80 SOURCE2 1 0.0000 0.0000
2174 hn-n2-s4 46.3 111.21 SOURCE3 1 0.0000 0.0000
2175 hn-n2-s6 48.4 112.59 SOURCE3 2 0.0000 0.0000
2176 i -n2-n2 53.7 111.79 SOURCE3 1 0.0000 0.0000
2177 i -n2-o 52.3 116.82 SOURCE3 1 0.0000 0.0000
2178 i -n2-p2 72.3 113.26 SOURCE3 1 0.0000 0.0000
2179 i -n2-s 56.3 116.85 SOURCE3 1 0.0000 0.0000
2180 n -n2-n2 74.7 110.42 SOURCE3 1 0.0000 0.0000
2181 n -n2-o 76.2 111.38 SOURCE3 1 0.0000 0.0000
2182 n -n2-p2 85.2 117.30 SOURCE3 1 0.0000 0.0000
2183 n -n2-s 69.6 115.74 SOURCE3 1 0.0000 0.0000
2184 n2-n2-n1 79.0 180.00 dac: for azides
2185 n2-n2-n2 78.2 109.49 SOURCE3 2 0.0000 0.0000
2186 n2-n2-n3 76.6 108.88 SOURCE0 1
2187 n2-n2-n4 65.8 106.45 SOURCE3 1 0.0000 0.0000
2188 n2-n2-na 73.1 112.23 SOURCE0 1
2189 n2-n2-nh 74.8 111.70 SOURCE3 5 0.2774 0.3475
2190 n2-n2-no 67.7 105.97 SOURCE3 1 0.0000 0.0000
2191 n2-n2-o 80.2 110.43 SOURCE0 1
2192 n2-n2-oh 74.0 111.51 SOURCE3 1 0.0000 0.0000
2193 n2-n2-os 74.7 108.38 SOURCE3 1 0.0000 0.0000
2194 n2-n2-p2 90.1 109.15 SOURCE0 1
2195 n2-n2-p3 81.7 113.05 SOURCE3 1 0.0000 0.0000
2196 n2-n2-p4 81.4 118.77 SOURCE0 1
2197 n2-n2-p5 89.8 110.46 SOURCE0 1
2198 n2-n2-s 71.2 115.91 SOURCE0 1
2199 n2-n2-s4 71.6 107.30 SOURCE0 1
2200 n2-n2-s6 73.0 111.25 SOURCE0 1
2201 n2-n2-sh 66.0 111.10 SOURCE3 1 0.0000 0.0000
2202 n2-n2-ss 68.5 112.14 SOURCE3 1 0.0000 0.0000
2203 n3-n2-n3 73.0 115.07 SOURCE0 1
2204 n3-n2-o 76.9 114.00 SOURCE2 1 0.0000 0.0000
2205 n3-n2-p2 86.7 115.34 SOURCE0 1
2206 n3-n2-s 70.0 117.13 SOURCE0 1
2207 n4-n2-n4 60.0 106.70 SOURCE0 1
2208 n4-n2-o 64.9 112.20 SOURCE3 1 0.0000 0.0000
2209 n4-n2-p2 79.5 113.07 SOURCE3 1 0.0000 0.0000
2210 n4-n2-s 62.4 118.50 SOURCE3 1 0.0000 0.0000
2211 na-n2-na 71.7 107.00 SOURCE0 1
2212 na-n2-o 74.5 113.09 SOURCE3 1 0.0000 0.0000
2213 na-n2-p2 83.9 119.16 SOURCE3 1 0.0000 0.0000
2214 na-n2-s 68.3 118.26 SOURCE3 1 0.0000 0.0000
2215 ne-n2-nh 74.7 111.38 SOURCE3 1 0.0000 0.0000
2216 nf-n2-nh 74.7 111.38 SOURCE3 1 same as ne-n2-nh
2217 ne-n2-o 80.0 110.31 SOURCE0 1
2218 nf-n2-o 80.0 110.31 SOURCE0 1 same as ne-n2-o
2219 ne-n2-s 71.0 116.22 SOURCE0 1
2220 nf-n2-s 71.0 116.22 SOURCE0 1 same as ne-n2-s
2221 nh-n2-nh 69.7 121.20 SOURCE0 1
2222 nh-n2-o 76.2 112.96 SOURCE3 3 0.2935 0.3515
2223 nh-n2-p2 84.9 118.83 SOURCE3 2 0.1024 0.1024
2224 nh-n2-s 69.6 116.90 SOURCE3 2 0.2276 0.2276
2225 no-n2-no 62.8 103.70 SOURCE0 1
2226 no-n2-o 70.4 100.76 SOURCE3 1 0.0000 0.0000
2227 no-n2-p2 81.3 111.95 SOURCE3 1 0.0000 0.0000
2228 o -n2-o 81.0 115.37 SOURCE0 1
2229 o -n2-oh 75.6 112.15 SOURCE2 2 1.4500 1.4500
2230 o -n2-os 75.7 110.35 SOURCE3 2 0.0042 0.0042
2231 o -n2-p2 88.7 116.08 SOURCE0 1
2232 o -n2-p3 82.4 113.43 SOURCE3 1 0.0000 0.0000
2233 o -n2-p4 85.2 110.61 SOURCE0 1
2234 o -n2-p5 91.7 109.11 SOURCE0 1
2235 o -n2-pe 85.2 134.56 SOURCE0 1
2236 o -n2-pf 85.2 134.56 SOURCE0 1 same as o -n2-pe
2237 o -n2-s 72.1 117.18 SOURCE0 1
2238 o -n2-s4 72.1 108.91 SOURCE0 1
2239 o -n2-s6 74.3 111.34 SOURCE0 1
2240 o -n2-sh 65.6 114.98 SOURCE3 1 0.0000 0.0000
2241 o -n2-ss 68.4 115.34 SOURCE3 1 0.0000 0.0000
2242 oh-n2-oh 74.8 101.70 SOURCE0 1
2243 oh-n2-p2 86.1 115.11 SOURCE3 1 0.0000 0.0000
2244 oh-n2-s 69.5 116.08 SOURCE3 1 0.0000 0.0000
2245 os-n2-os 71.3 110.29 SOURCE0 1
2246 os-n2-p2 87.7 110.20 SOURCE3 1 0.0000 0.0000
2247 os-n2-s 70.5 112.23 SOURCE3 1 0.0000 0.0000
2248 p2-n2-p2 107.1 116.80 SOURCE0 1
2249 p2-n2-p3 98.4 124.48 SOURCE3 1 0.0000 0.0000
2250 p2-n2-p4 98.3 128.37 SOURCE0 1
2251 p2-n2-p5 104.4 123.47 SOURCE0 1
2252 p2-n2-s 85.9 117.84 SOURCE0 1
2253 p2-n2-s4 86.3 112.10 SOURCE0 1
2254 p2-n2-s6 86.9 115.70 SOURCE0 1
2255 p2-n2-sh 80.4 118.45 SOURCE3 1 0.0000 0.0000
2256 p2-n2-ss 82.0 120.43 SOURCE3 1 0.0000 0.0000
2257 p3-n2-p3 96.0 120.40 SOURCE0 1
2258 p3-n2-s 80.1 120.86 SOURCE3 1 0.0000 0.0000
2259 p4-n2-s 77.8 131.84 SOURCE0 1
2260 p5-n2-p5 105.8 120.60 SOURCE0 1
2261 p5-n2-s 85.3 119.89 SOURCE0 1
2262 pe-n2-s 88.6 115.73 SOURCE0 1
2263 pf-n2-s 88.6 115.73 SOURCE0 1 same as pe-n2-s
2264 s -n2-s 68.5 120.88 SOURCE0 1
2265 s -n2-s4 69.2 113.00 SOURCE0 1
2266 s -n2-s6 69.0 119.61 SOURCE0 1
2267 s -n2-sh 63.6 122.05 SOURCE3 1 0.0000 0.0000
2268 s -n2-ss 66.6 118.19 SOURCE3 1 0.0000 0.0000
2269 s4-n2-s4 66.0 119.18 SOURCE0 1
2270 s4-n2-s6 67.5 119.18 SOURCE0 1
2271 s6-n2-s6 69.3 119.18 SOURCE0 1
2272 sh-n2-sh 60.0 123.93 SOURCE0 1
2273 sh-n2-ss 61.3 123.93 SOURCE0 1
2274 ss-n2-ss 62.9 123.93 SOURCE0 1
2275 br-n3-br 66.5 107.15 SOURCE3 1 0.0000 0.0000
2276 br-n3-c3 62.7 106.93 SOURCE3 2 0.0000 0.0000
2277 c -n3-c 63.1 127.17 SOURCE0 1
2278 c1-n3-c1 64.1 123.34 SOURCE0 1
2279 c1-n3-f 68.2 104.70 SOURCE2 1 0.0000 0.0000
2280 c1-n3-hn 47.7 118.31 SOURCE0 1
2281 c1-n3-o 70.0 116.63 SOURCE0 1
2282 c2-n3-c2 66.2 124.68 SOURCE0 1
2283 c2-n3-hn 49.1 119.38 SOURCE0 1
2284 c3-n3-c3 64.0 110.90 SOURCE3 40 1.6285 2.3048
2285 c3-n3-ca 16.9 116.39 SOURCE0 1
2286 c3-n3-cl 58.1 107.23 SOURCE3 3 0.3463 0.3673
2287 c3-n3-cy 61.2 120.16 SOURCE3 2 0.0000 0.0000
2288 c3-n3-f 66.8 103.13 SOURCE3 2 0.0000 0.0000
2289 c3-n3-hn 47.1 109.92 SOURCE3 120 1.5757 2.2590
2290 c3-n3-i 57.0 108.48 SOURCE3 2 0.0000 0.0000
2291 c3-n3-n 67.2 109.97 SOURCE3 2 0.0000 0.0000
2292 c3-n3-n2 66.2 118.75 SOURCE2 2 2.6500 2.6500
2293 c3-n3-n3 66.8 108.15 SOURCE3 15 1.0563 1.3999
2294 c3-n3-n4 67.2 109.65 SOURCE3 3 0.1080 0.1146
2295 c3-n3-nh 67.4 108.44 SOURCE3 1 0.0000 0.0000
2296 c3-n3-no 66.0 111.27 SOURCE3 1 0.0000 0.0000
2297 c3-n3-o 68.7 113.31 SOURCE3 5 8.7272 8.9081
2298 c3-n3-oh 68.9 106.62 SOURCE3 4 0.1844 0.2167
2299 c3-n3-os 68.2 105.73 SOURCE3 4 0.3563 0.3760
2300 c3-n3-p3 75.8 121.93 SOURCE3 3 5.2806 5.6009
2301 c3-n3-p5 78.7 119.35 SOURCE3 4 0.9279 0.9604
2302 c3-n3-s 61.5 110.02 SOURCE3 1 0.0000 0.0000
2303 c3-n3-s4 61.4 112.91 SOURCE3 3 0.8469 0.8983
2304 c3-n3-s6 63.9 115.81 SOURCE3 3 0.5687 0.6032
2305 c3-n3-sh 62.1 112.70 SOURCE3 1 0.0000 0.0000
2306 c3-n3-ss 61.6 116.01 SOURCE3 3 1.1261 1.1944
2307 cl-n3-cl 53.8 108.28 SOURCE3 1 0.0000 0.0000
2308 cl-n3-hn 39.9 104.39 SOURCE3 2 0.0000 0.0000
2309 cl-n3-n3 59.6 107.65 SOURCE3 1 0.0000 0.0000
2310 cy-n3-cy 70.5 89.57 SOURCE3 2 0.2809 0.2809
2311 cy-n3-hn 45.7 114.80 SOURCE3 2 0.0000 0.0000
2312 f -n3-f 67.7 102.22 SOURCE2 4 0.6250 0.7562
2313 f -n3-hn 50.8 99.80 SOURCE2 1 0.0000 0.0000
2314 hn-n3-hn 41.3 107.13 SOURCE3 44 1.2683 1.9687
2315 hn-n3-i 35.4 109.98 SOURCE3 2 0.0000 0.0000
2316 hn-n3-n 51.0 106.57 SOURCE3 6 1.0152 1.0767
2317 hn-n3-n2 51.4 115.94 SOURCE0 1
2318 hn-n3-n3 50.2 103.98 SOURCE3 18 1.2193 1.8593
2319 hn-n3-n4 50.9 106.40 SOURCE3 5 0.5735 0.5863
2320 hn-n3-na 50.3 107.89 SOURCE0 1
2321 hn-n3-nh 50.4 107.39 SOURCE3 11 1.2116 1.6294
2322 hn-n3-no 50.3 104.78 SOURCE3 3 1.0489 1.1126
2323 hn-n3-o 53.1 113.32 SOURCE3 3 4.1430 4.3945
2324 hn-n3-oh 53.1 101.11 SOURCE3 4 0.9921 0.9921
2325 hn-n3-os 51.7 100.92 SOURCE3 6 0.6490 0.7295
2326 hn-n3-p2 54.2 120.26 SOURCE0 1
2327 hn-n3-p3 52.9 116.89 SOURCE3 9 3.4043 3.8816
2328 hn-n3-p4 55.0 113.05 SOURCE3 2 0.0000 0.0000
2329 hn-n3-p5 56.0 113.68 SOURCE3 6 1.9887 2.1781
2330 hn-n3-s 41.5 109.47 SOURCE0 1
2331 hn-n3-s4 42.5 108.93 SOURCE3 7 1.5575 1.7819
2332 hn-n3-s6 45.4 112.52 SOURCE3 9 3.3273 3.7049
2333 hn-n3-sh 43.1 108.67 SOURCE3 3 2.3593 2.5025
2334 hn-n3-ss 43.4 109.85 SOURCE3 5 1.8572 2.3215
2335 i -n3-i 60.0 111.27 SOURCE3 1 0.0000 0.0000
2336 n -n3-n 70.3 110.55 SOURCE3 1 0.0000 0.0000
2337 n2-n3-n2 71.8 118.73 SOURCE0 1
2338 n2-n3-o 74.1 114.91 SOURCE0 1
2339 n3-n3-n3 69.6 105.71 SOURCE3 3 0.3357 0.3561
2340 n4-n3-n4 69.0 113.48 SOURCE3 1 0.0000 0.0000
2341 n4-n3-nh 70.9 107.14 SOURCE0 1
2342 na-n3-na 69.2 112.00 SOURCE0 1
2343 nh-n3-nh 70.8 107.15 SOURCE3 1 0.0000 0.0000
2344 no-n3-no 67.0 115.26 SOURCE3 1 0.0000 0.0000
2345 o -n3-o 71.9 126.14 SOURCE0 1
2346 o -n3-p2 84.3 117.02 SOURCE0 1
2347 o -n3-p4 83.4 116.65 SOURCE0 1
2348 o -n3-s 62.0 119.81 SOURCE0 1
2349 o -n3-s4 64.6 114.09 SOURCE0 1
2350 o -n3-s6 68.8 113.80 SOURCE0 1
2351 oh-n3-oh 72.8 107.18 SOURCE3 1 0.0000 0.0000
2352 os-n3-os 70.8 106.52 SOURCE3 1 0.0000 0.0000
2353 p2-n3-p2 97.5 130.13 SOURCE0 1
2354 p3-n3-p3 98.6 118.74 SOURCE3 3 3.1825 3.3755
2355 p4-n3-p4 101.5 116.35 SOURCE0 1
2356 p5-n3-p5 102.2 119.42 SOURCE3 1 0.0000 0.0000
2357 s -n3-s 56.5 131.36 SOURCE3 1 0.0000 0.0000
2358 s4-n3-s4 60.1 120.02 SOURCE3 1 0.0000 0.0000
2359 s4-n3-s6 62.0 120.95 SOURCE0 1
2360 s6-n3-s6 63.3 126.13 SOURCE3 1 0.0000 0.0000
2361 sh-n3-sh 61.2 118.63 SOURCE3 1 0.0000 0.0000
2362 sh-n3-ss 61.3 119.67 SOURCE0 1
2363 ss-n3-ss 61.6 119.57 SOURCE3 1 0.0000 0.0000
2364 br-n4-br 65.1 114.82 SOURCE3 1 0.0000 0.0000
2365 br-n4-hn 41.4 108.44 SOURCE3 7 0.5572 0.5630
2366 c -n4-c 61.5 108.61 SOURCE3 1 0.0000 0.0000
2367 c -n4-hn 44.7 110.86 SOURCE3 10 0.9869 1.0073
2368 c1-n4-c1 65.5 113.87 SOURCE3 1 0.0000 0.0000
2369 c1-n4-hn 48.6 110.19 SOURCE3 7 1.0735 1.0847
2370 c2-n4-c2 63.0 112.58 SOURCE3 1 0.0000 0.0000
2371 c2-n4-h4 11.3 112.46 SOURCE0 1
2372 c2-n4-hn 46.4 111.36 SOURCE3 13 1.1254 1.2672
2373 c3-n4-c3 62.8 110.64 SOURCE3 13 1.0808 1.3060
2374 c3-n4-ca 63.0 112.41 SOURCE3 2 0.0000 0.0000
2375 c3-n4-cl 57.9 108.04 SOURCE3 3 0.0000 0.0000
2376 c3-n4-hn 46.2 110.11 SOURCE3 100 1.0473 1.3136
2377 c3-n4-n3 66.7 108.72 SOURCE3 2 0.0000 0.0000
2378 c3-n4-n4 63.7 114.07 SOURCE3 4 0.0000 0.0000
2379 c3-n4-nh 64.8 111.73 SOURCE3 1 0.0000 0.0000
2380 c3-n4-no 65.2 109.08 SOURCE3 1 0.0000 0.0000
2381 c3-n4-o 67.3 111.66 SOURCE3 1 0.0000 0.0000
2382 c3-n4-oh 65.9 113.73 SOURCE3 1 0.0000 0.0000
2383 c3-n4-os 67.4 107.42 SOURCE3 3 3.3865 3.5920
2384 c3-n4-p2 71.9 112.52 SOURCE3 1 0.0000 0.0000
2385 c3-n4-p3 74.4 110.73 SOURCE3 3 1.9878 2.1084
2386 c3-n4-p5 75.1 113.22 SOURCE3 3 0.3791 0.4021
2387 c3-n4-s 59.2 113.55 SOURCE3 1 0.0000 0.0000
2388 c3-n4-s4 57.2 108.23 SOURCE3 3 0.3955 0.4195
2389 c3-n4-s6 57.7 111.56 SOURCE3 3 1.7773 1.8851
2390 c3-n4-sh 59.1 115.81 SOURCE3 1 0.0000 0.0000
2391 c3-n4-ss 59.7 113.68 SOURCE3 3 1.0752 1.1405
2392 ca-n4-ca 63.2 114.48 SOURCE3 1 0.0000 0.0000
2393 ca-n4-hn 47.5 108.52 SOURCE3 5 0.9354 1.1693
2394 cl-n4-cl 52.7 114.91 SOURCE3 1 0.0000 0.0000
2395 cl-n4-hn 39.5 108.87 SOURCE3 7 0.7640 0.7719
2396 f -n4-f 70.5 109.05 SOURCE3 1 0.0000 0.0000
2397 f -n4-hn 51.7 108.39 SOURCE3 4 0.0000 0.0000
2398 hn-n4-hn 40.5 108.11 SOURCE3 208 1.1062 1.4126
2399 hn-n4-i 36.4 108.72 SOURCE3 7 1.2587 1.2717
2400 hn-n4-n 49.6 109.08 SOURCE3 13 1.3969 1.6047
2401 hn-n4-n2 42.3 109.68 SOURCE3 19 0.4842 0.6266
2402 hn-n4-n3 49.9 110.40 SOURCE3 11 0.6778 0.7307
2403 hn-n4-n4 48.1 108.66 SOURCE3 18 1.2886 1.2967
2404 hn-n4-na 49.4 109.38 SOURCE3 25 0.9072 1.0758
2405 hn-n4-nh 48.4 109.92 SOURCE3 12 0.5359 0.7304
2406 hn-n4-no 49.2 104.38 SOURCE3 2 0.0000 0.0000
2407 hn-n4-o 52.1 109.26 SOURCE3 6 1.9991 2.1203
2408 hn-n4-oh 51.1 108.09 SOURCE3 6 1.5771 1.6728
2409 hn-n4-os 50.2 109.39 SOURCE3 10 1.1420 1.4403
2410 hn-n4-p2 47.7 110.50 SOURCE3 25 1.0144 1.0664
2411 hn-n4-p3 49.7 109.89 SOURCE3 10 2.2397 2.3870
2412 hn-n4-p4 47.7 111.33 SOURCE3 3 0.0000 0.0000
2413 hn-n4-p5 51.3 110.00 SOURCE3 10 0.8162 1.0282
2414 hn-n4-py 47.4 117.89 SOURCE3 8 0.0000 0.0000
2415 hn-n4-s 41.1 106.89 SOURCE3 6 1.0159 1.0775
2416 hn-n4-s4 37.1 110.10 SOURCE3 6 0.7986 0.8471
2417 hn-n4-s6 38.6 108.94 SOURCE3 10 0.5598 0.5715
2418 hn-n4-sh 41.3 108.56 SOURCE3 6 0.8047 0.8535
2419 hn-n4-ss 41.1 109.17 SOURCE3 10 0.6521 0.8455
2420 i -n4-i 59.0 118.49 SOURCE3 1 0.0000 0.0000
2421 n -n4-n 66.7 118.62 SOURCE3 1 0.0000 0.0000
2422 n2-n4-n2 59.4 108.64 SOURCE3 1 0.0000 0.0000
2423 n3-n4-n3 69.8 111.07 SOURCE3 1 0.0000 0.0000
2424 n4-n4-n4 65.2 115.49 SOURCE3 1 0.0000 0.0000
2425 na-n4-na 66.3 119.60 SOURCE3 1 0.0000 0.0000
2426 nh-n4-nh 67.8 109.38 SOURCE3 1 0.0000 0.0000
2427 o -n4-o 70.3 120.97 SOURCE3 1 0.0000 0.0000
2428 oh-n4-oh 72.2 108.19 SOURCE3 1 0.0000 0.0000
2429 os-n4-os 72.5 104.40 SOURCE3 1 0.0000 0.0000
2430 p2-n4-p2 89.6 113.91 SOURCE3 2 0.0000 0.0000
2431 p3-n4-p3 89.7 121.38 SOURCE3 1 0.0000 0.0000
2432 p5-n4-p5 98.1 107.02 SOURCE3 1 0.0000 0.0000
2433 py-n4-py 116.9 69.79 SOURCE3 2 0.0000 0.0000
2434 s -n4-s 56.7 124.55 SOURCE3 1 0.0000 0.0000
2435 s4-n4-s4 54.8 115.43 SOURCE0 1
2436 s6-n4-s6 57.9 109.51 SOURCE3 1 0.0000 0.0000
2437 sh-n4-sh 60.4 112.59 SOURCE3 1 0.0000 0.0000
2438 ss-n4-ss 61.3 109.20 SOURCE3 1 0.0000 0.0000
2439 br-na-br 60.6 123.00 SOURCE0 1
2440 br-na-c2 63.6 100.48 SOURCE3 2 1.0536 1.0536
2441 br-na-ca 57.1 124.81 SOURCE0 1
2442 br-na-cc 57.2 124.62 SOURCE3 3 0.5042 0.5348
2443 br-na-cd 57.2 124.62 SOURCE3 3 same as br-na-cc
2444 br-na-nc 59.9 119.42 SOURCE3 4 1.3872 1.6703
2445 br-na-nd 59.9 119.42 SOURCE3 4 same as br-na-nc
2446 br-na-os 63.9 104.99 SOURCE3 1 0.0000 0.0000
2447 br-na-p2 75.9 121.01 SOURCE0 1
2448 br-na-pc 76.4 120.26 SOURCE3 3 2.0229 2.1456
2449 br-na-pd 76.4 120.26 SOURCE3 3 same as br-na-pc
2450 br-na-ss 62.5 112.28 SOURCE3 1 0.0000 0.0000
2451 c -na-c 64.7 126.40 SOURCE0 1
2452 c -na-c2 64.3 125.09 SOURCE0 1
2453 c -na-c3 64.7 117.60 SOURCE0 1
2454 c -na-ca 65.3 125.20 SOURCE0 1
2455 c -na-hn 48.8 118.00 SOURCE0 1
2456 c -na-n 66.3 124.66 SOURCE0 1
2457 c1-na-c1 67.2 117.20 SOURCE0 1
2458 c1-na-c2 64.3 125.20 SOURCE0 1
2459 c1-na-ca 66.5 120.57 SOURCE0 1
2460 c1-na-cc 65.8 121.35 SOURCE3 6 0.6144 0.6517
2461 c1-na-cd 65.8 121.35 SOURCE3 6 0.6144 0.6517
2462 c1-na-nc 68.3 120.24 SOURCE3 4 1.3854 1.6849
2463 c1-na-nd 68.3 120.24 SOURCE3 4 same as c1-na-nc
2464 c1-na-os 70.2 106.96 SOURCE3 2 0.0000 0.0000
2465 c1-na-p2 76.5 122.25 SOURCE0 1
2466 c1-na-pc 77.3 121.48 SOURCE3 3 2.0441 2.1681
2467 c1-na-pd 77.3 121.48 SOURCE3 3 same as c1-na-pc
2468 c1-na-ss 61.9 118.30 SOURCE3 1 0.0000 0.0000
2469 c2-na-c2 67.8 110.37 SOURCE3 6 0.4285 0.5121
2470 c2-na-c3 64.2 117.20 SOURCE3 2 0.0000 0.0000
2471 c2-na-ca 66.2 119.26 SOURCE3 2 5.6375 5.6375
2472 c2-na-cc 64.0 125.75 SOURCE3 10 1.1039 1.5856
2473 c2-na-cd 64.0 125.75 SOURCE3 10 1.1039 1.5856
2474 c2-na-cl 58.8 101.01 SOURCE3 2 1.5799 1.5799
2475 c2-na-f 68.6 103.11 SOURCE3 1 0.0000 0.0000
2476 c2-na-hn 47.6 119.28 SOURCE3 14 6.5120 6.6027
2477 c2-na-i 59.0 106.74 SOURCE3 1 0.0000 0.0000
2478 c2-na-n 65.6 124.70 SOURCE0 1
2479 c2-na-n2 65.0 125.00 SOURCE0 1
2480 c2-na-n3 64.6 124.80 SOURCE0 1
2481 c2-na-n4 65.2 121.32 SOURCE0 1
2482 c2-na-na 65.1 124.60 SOURCE0 1
2483 c2-na-nc 67.6 119.95 SOURCE3 4 1.8044 1.8457
2484 c2-na-nd 67.6 119.95 SOURCE3 4 same as c2-na-nc
2485 c2-na-nh 65.0 124.98 SOURCE0 1
2486 c2-na-no 64.3 124.20 SOURCE0 1
2487 c2-na-o 68.2 125.90 SOURCE0 1
2488 c2-na-oh 65.8 123.90 SOURCE0 1
2489 c2-na-os 68.5 110.33 SOURCE3 4 2.7760 3.2172
2490 c2-na-p2 76.2 122.14 SOURCE0 1
2491 c2-na-p3 74.6 126.10 SOURCE0 1
2492 c2-na-p4 81.6 125.00 SOURCE0 1
2493 c2-na-p5 76.4 125.10 SOURCE0 1
2494 c2-na-pc 77.0 121.56 SOURCE3 3 1.5323 1.6252
2495 c2-na-pd 77.0 121.56 SOURCE3 3 same as c2-na-pc
2496 c2-na-s 58.9 125.80 SOURCE0 1
2497 c2-na-s4 58.4 124.90 SOURCE0 1
2498 c2-na-s6 60.2 124.40 SOURCE0 1
2499 c2-na-sh 60.2 125.10 SOURCE0 1
2500 c2-na-ss 62.3 115.53 SOURCE3 5 1.1554 1.4036
2501 c3-na-c3 60.7 125.59 SOURCE3 1 0.0000 0.0000
2502 c3-na-ca 63.1 124.36 SOURCE3 5 4.0243 4.2557
2503 c3-na-cc 62.6 125.09 SOURCE3 18 1.1830 1.2138
2504 c3-na-cd 62.6 125.09 SOURCE3 18 1.1830 1.2138
2505 c3-na-n2 68.7 106.67 SOURCE3 2 0.0000 0.0000
2506 c3-na-nc 65.7 120.46 SOURCE3 8 1.7737 2.1625
2507 c3-na-nd 65.7 120.46 SOURCE3 8 1.7737 2.1625
2508 c3-na-os 68.9 104.39 SOURCE3 3 1.1329 1.2017
2509 c3-na-p2 75.0 123.12 SOURCE0 1
2510 c3-na-pc 75.9 122.11 SOURCE3 3 2.6874 2.8504
2511 c3-na-pd 75.9 122.11 SOURCE3 3 same as c3-na-pc
2512 c3-na-sh 63.4 110.28 SOURCE0 1
2513 c3-na-ss 62.9 110.87 SOURCE3 3 0.7788 0.8260
2514 ca-na-ca 67.1 119.80 SOURCE2 1 0.0000 0.0000
2515 ca-na-cc 68.5 113.15 SOURCE3 18 9.7983 9.8644
2516 ca-na-cd 68.5 113.15 SOURCE3 18 9.7983 9.8644
2517 ca-na-cl 53.2 124.79 SOURCE0 1
2518 ca-na-f 65.5 116.40 SOURCE0 1
2519 ca-na-hn 48.2 122.77 SOURCE3 13 5.8799 7.1074
2520 ca-na-i 55.2 121.62 SOURCE0 1
2521 ca-na-n 67.3 122.00 SOURCE0 1
2522 ca-na-n2 66.9 121.23 SOURCE0 1
2523 ca-na-n4 66.4 120.19 SOURCE0 1
2524 ca-na-na 66.3 123.76 SOURCE0 1
2525 ca-na-nc 69.3 117.85 SOURCE3 6 3.3298 3.6536
2526 ca-na-nd 69.3 117.85 SOURCE3 6 same as ca-na-nc
2527 ca-na-nh 67.7 118.59 SOURCE0 1
2528 ca-na-o 70.9 120.68 SOURCE3 4 0.1702 0.1702
2529 ca-na-oh 66.7 124.08 SOURCE0 1
2530 ca-na-os 69.7 109.46 SOURCE3 1 0.0000 0.0000
2531 ca-na-p2 75.5 125.85 SOURCE0 1
2532 ca-na-p3 75.5 124.38 SOURCE0 1
2533 ca-na-p4 82.4 124.97 SOURCE0 1
2534 ca-na-p5 77.5 123.30 SOURCE0 1
2535 ca-na-pc 77.3 122.13 SOURCE3 3 2.1112 2.2393
2536 ca-na-pd 77.3 122.13 SOURCE3 3 same as ca-na-pc
2537 ca-na-py 72.6 140.88 SOURCE3 2 0.0000 0.0000
2538 ca-na-s 59.3 125.64 SOURCE0 1
2539 ca-na-s4 60.6 117.23 SOURCE0 1
2540 ca-na-s6 61.6 120.69 SOURCE0 1
2541 ca-na-sh 60.5 125.44 SOURCE0 1
2542 ca-na-ss 62.4 116.60 SOURCE0 1
2543 cc-na-cc 68.9 109.90 SOURCE3 109 1.2152 1.5547
2544 cd-na-cd 68.9 109.90 SOURCE3 109 1.2152 1.5547
2545 cc-na-cd 63.9 128.01 SOURCE3 1 0.0000 0.0000
2546 cc-na-cl 53.1 124.61 SOURCE3 3 0.4910 0.5208
2547 cd-na-cl 53.1 124.61 SOURCE3 3 same as cc-na-cl
2548 cc-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081
2549 cd-na-f 64.6 118.03 SOURCE3 4 0.2905 0.3081
2550 cc-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689
2551 cd-na-hn 47.2 124.66 SOURCE3 38 4.3279 5.9689
2552 cc-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821
2553 cd-na-i 54.3 125.70 SOURCE3 6 0.6256 0.7821
2554 cc-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010
2555 cd-na-n 66.5 123.19 SOURCE3 13 0.1564 0.3010
2556 cc-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350
2557 cd-na-n2 66.0 122.96 SOURCE3 15 0.5269 0.9350
2558 cc-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394
2559 cd-na-n4 65.9 120.31 SOURCE3 10 3.0227 3.4394
2560 cc-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088
2561 cd-na-na 65.9 123.43 SOURCE3 23 0.1445 0.2088
2562 cc-na-nc 70.2 113.02 SOURCE3 38 1.6684 2.2867
2563 cd-na-nd 70.2 113.02 SOURCE3 38 1.6684 2.2867
2564 cc-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010
2565 cd-na-nh 66.2 122.25 SOURCE3 19 0.1526 0.2010
2566 cc-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521
2567 cd-na-no 65.4 121.78 SOURCE3 9 0.2814 0.3521
2568 cc-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124
2569 cd-na-o 69.0 125.21 SOURCE3 10 0.0087 0.0124
2570 cc-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570
2571 cd-na-oh 66.7 122.38 SOURCE3 10 0.1099 0.1570
2572 cc-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093
2573 cd-na-os 67.3 115.74 SOURCE3 41 4.3528 5.4093
2574 cc-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993
2575 cd-na-p2 75.3 125.86 SOURCE3 14 1.2242 2.2993
2576 cc-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998
2577 cd-na-p3 75.0 125.25 SOURCE3 8 0.1571 0.1998
2578 cc-na-p4 81.1 127.73 SOURCE3 7 3.1941 3.6077
2579 cd-na-p4 81.1 127.73 SOURCE3 7 same as cc-na-p4
2580 cc-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225
2581 cd-na-p5 76.8 124.70 SOURCE3 13 0.8852 1.4225
2582 cc-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880
2583 cd-na-s 59.1 125.66 SOURCE3 8 0.1504 0.1880
2584 cc-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589
2585 cd-na-s4 59.4 121.03 SOURCE3 10 0.4358 0.5589
2586 cc-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634
2587 cd-na-s6 61.0 122.19 SOURCE3 10 0.7706 0.9634
2588 cc-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424
2589 cd-na-sh 60.7 123.96 SOURCE3 10 0.2394 0.3424
2590 cc-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538
2591 cd-na-ss 61.6 119.18 SOURCE3 36 4.3591 5.0538
2592 cl-na-cl 48.7 122.80 SOURCE0 1
2593 cl-na-nc 55.7 119.36 SOURCE3 4 1.4294 1.7128
2594 cl-na-nd 55.7 119.36 SOURCE3 4 same as cl-na-nc
2595 cl-na-os 58.6 106.58 SOURCE3 1 0.0000 0.0000
2596 cl-na-p2 68.7 121.29 SOURCE0 1
2597 cl-na-pc 69.2 120.51 SOURCE3 3 2.0728 2.1985
2598 cl-na-pd 69.2 120.51 SOURCE3 3 same as cl-na-pc
2599 cl-na-ss 56.7 111.91 SOURCE3 1 0.0000 0.0000
2600 f -na-f 62.2 120.20 SOURCE0 1
2601 f -na-nc 66.6 118.05 SOURCE3 4 1.5336 1.7931
2602 f -na-nd 66.6 118.05 SOURCE3 4 same as f -na-nc
2603 f -na-os 69.2 103.86 SOURCE3 1 0.0000 0.0000
2604 f -na-p2 75.5 119.95 SOURCE0 1
2605 f -na-pc 76.4 119.10 SOURCE3 3 2.2596 2.3967
2606 f -na-pd 76.4 119.10 SOURCE3 3 same as f -na-pc
2607 f -na-ss 63.3 108.01 SOURCE3 1 0.0000 0.0000
2608 hn-na-hn 39.8 116.80 SOURCE0 1
2609 hn-na-nc 50.0 119.61 SOURCE3 16 1.4674 1.8079
2610 hn-na-nd 50.0 119.61 SOURCE3 16 1.4674 1.8079
2611 hn-na-os 51.4 101.41 SOURCE3 7 2.1205 3.0814
2612 hn-na-p2 51.0 122.52 SOURCE0 1
2613 hn-na-pc 51.8 121.48 SOURCE3 3 2.7676 2.9355
2614 hn-na-pd 51.8 121.48 SOURCE3 3 same as hn-na-pc
2615 hn-na-ss 42.2 113.95 SOURCE3 1 0.0000 0.0000
2616 i -na-i 58.3 124.20 SOURCE0 1
2617 i -na-nc 56.9 120.03 SOURCE3 4 1.6724 2.0032
2618 i -na-nd 56.9 120.03 SOURCE3 4 same as i -na-nc
2619 i -na-os 59.9 109.91 SOURCE3 1 0.0000 0.0000
2620 i -na-p2 73.4 122.28 SOURCE0 1
2621 i -na-pc 73.8 121.40 SOURCE3 3 2.3347 2.4763
2622 i -na-pd 73.8 121.40 SOURCE3 3 same as i -na-pc
2623 i -na-ss 59.0 118.40 SOURCE3 1 0.0000 0.0000
2624 n -na-n 67.8 123.80 SOURCE0 1
2625 n -na-nc 69.6 119.85 SOURCE3 4 1.3529 1.6156
2626 n -na-nd 69.6 119.85 SOURCE3 4 same as n -na-nc
2627 n -na-os 72.3 104.71 SOURCE3 1 0.0000 0.0000
2628 n -na-p2 78.5 121.35 SOURCE0 1
2629 n -na-pc 79.3 120.64 SOURCE3 3 1.9015 2.0168
2630 n -na-pd 79.3 120.64 SOURCE3 3 same as n -na-pc
2631 n -na-ss 63.8 116.10 SOURCE3 1 0.0000 0.0000
2632 n2-na-n2 68.6 116.71 SOURCE0 1
2633 n2-na-nc 68.9 119.96 SOURCE3 4 3.7508 4.5041
2634 n2-na-nd 68.9 119.96 SOURCE3 4 same as n2-na-nc
2635 n2-na-os 69.6 111.53 SOURCE3 1 0.0000 0.0000
2636 n2-na-p2 77.1 124.88 SOURCE0 1
2637 n2-na-pc 78.2 123.18 SOURCE3 3 4.5205 4.7947
2638 n2-na-pd 78.2 123.18 SOURCE3 3 same as n2-na-pc
2639 n2-na-ss 61.4 124.64 SOURCE3 1 0.0000 0.0000
2640 n3-na-n3 65.8 124.00 SOURCE0 1
2641 n4-na-n4 68.6 111.70 SOURCE0 1
2642 n4-na-nc 69.1 116.44 SOURCE3 4 3.4363 3.6604
2643 n4-na-nd 69.1 116.44 SOURCE3 4 same as n4-na-nc
2644 n4-na-os 71.6 102.97 SOURCE3 1 0.0000 0.0000
2645 n4-na-p2 77.0 123.56 SOURCE0 1
2646 n4-na-pc 78.1 121.98 SOURCE3 3 4.2317 4.4884
2647 n4-na-pd 78.1 121.98 SOURCE3 3 same as n4-na-pc
2648 na-na-na 66.8 123.60 SOURCE0 1
2649 na-na-nc 69.1 119.64 SOURCE3 4 1.4391 1.6920
2650 na-na-nd 69.1 119.64 SOURCE3 4 same as na-na-nc
2651 na-na-os 70.2 109.47 SOURCE3 1 0.0000 0.0000
2652 na-na-p2 78.1 121.72 SOURCE0 1
2653 na-na-pc 78.9 120.91 SOURCE3 3 2.1716 2.3033
2654 na-na-pd 78.9 120.91 SOURCE3 3 same as na-na-pc
2655 na-na-ss 63.5 116.50 SOURCE3 1 0.0000 0.0000
2656 nc-na-nc 71.2 117.08 SOURCE3 31 1.3370 1.8121
2657 nd-na-nd 71.2 117.08 SOURCE3 31 1.3370 1.8121
2658 nc-na-nh 68.8 120.55 SOURCE3 8 0.9372 1.1436
2659 nd-na-nh 68.8 120.55 SOURCE3 8 same as nc-na-nh
2660 nc-na-no 68.2 119.15 SOURCE3 4 1.3563 1.6049
2661 nd-na-no 68.2 119.15 SOURCE3 4 same as nc-na-no
2662 nc-na-o 72.0 122.79 SOURCE3 6 0.9658 1.3154
2663 nd-na-o 72.0 122.79 SOURCE3 6 same as nc-na-o
2664 nc-na-oh 69.7 119.22 SOURCE3 4 1.4515 1.7201
2665 nd-na-oh 69.7 119.22 SOURCE3 4 same as nc-na-oh
2666 nc-na-os 68.3 119.65 SOURCE3 4 1.2975 1.5019
2667 nd-na-os 68.3 119.65 SOURCE3 4 same as nc-na-os
2668 nc-na-p2 79.2 119.99 SOURCE3 4 3.1175 3.6009
2669 nd-na-p2 79.2 119.99 SOURCE3 4 same as nc-na-p2
2670 nc-na-p3 78.7 120.07 SOURCE3 4 3.2166 3.7188
2671 nd-na-p3 78.7 120.07 SOURCE3 4 same as nc-na-p3
2672 nc-na-p4 86.2 119.77 SOURCE3 3 0.3532 0.3747
2673 nd-na-p4 86.2 119.77 SOURCE3 3 same as nc-na-p4
2674 nc-na-p5 80.8 118.95 SOURCE3 4 2.8603 3.1194
2675 nd-na-p5 80.8 118.95 SOURCE3 4 same as nc-na-p5
2676 nc-na-pc 80.3 118.66 SOURCE3 27 1.2284 1.5082
2677 nd-na-pd 80.3 118.66 SOURCE3 27 same as nc-na-pc
2678 nc-na-s 61.6 122.26 SOURCE3 4 0.7754 0.9173
2679 nd-na-s 61.6 122.26 SOURCE3 4 same as nc-na-s
2680 nc-na-s4 61.5 119.20 SOURCE3 4 1.9615 2.3841
2681 nd-na-s4 61.5 119.20 SOURCE3 4 same as nc-na-s4
2682 nc-na-s6 63.4 119.24 SOURCE3 4 1.8561 2.2262
2683 nd-na-s6 63.4 119.24 SOURCE3 4 same as nc-na-s6
2684 nc-na-sh 63.3 120.50 SOURCE3 4 1.2479 1.5016
2685 nd-na-sh 63.3 120.50 SOURCE3 4 same as nc-na-sh
2686 nc-na-ss 62.9 120.50 SOURCE3 4 1.2895 1.5615
2687 nd-na-ss 62.9 120.50 SOURCE3 4 same as nc-na-ss
2688 nh-na-nh 66.8 123.60 SOURCE0 1
2689 nh-na-os 69.6 111.37 SOURCE3 1 0.0000 0.0000
2690 nh-na-p2 78.3 120.86 SOURCE0 1
2691 nh-na-pc 79.1 120.38 SOURCE3 6 1.2708 1.3513
2692 nh-na-pd 79.1 120.38 SOURCE3 6 same as nh-na-pc
2693 nh-na-ss 64.7 112.35 SOURCE3 2 5.2951 5.2951
2694 no-na-no 65.2 122.80 SOURCE0 1
2695 no-na-os 70.3 106.55 SOURCE3 1 0.0000 0.0000
2696 no-na-pc 78.6 120.11 SOURCE3 3 1.9631 2.0821
2697 no-na-pd 78.6 120.11 SOURCE3 3 same as no-na-pc
2698 no-na-ss 63.5 114.95 SOURCE3 1 0.0000 0.0000
2699 o -na-o 74.0 126.20 SOURCE0 1
2700 o -na-os 70.8 118.39 SOURCE3 1 0.0000 0.0000
2701 o -na-p2 79.5 122.80 SOURCE0 1
2702 o -na-pc 80.4 122.34 SOURCE3 3 1.2169 1.2908
2703 o -na-pd 80.4 122.34 SOURCE3 3 same as o -na-pc
2704 oh-na-oh 68.1 122.20 SOURCE0 1
2705 oh-na-p2 78.9 120.76 SOURCE0 1
2706 oh-na-pc 79.7 119.99 SOURCE3 3 2.0491 2.1734
2707 oh-na-pd 79.7 119.99 SOURCE3 3 same as oh-na-pc
2708 oh-na-ss 64.9 113.04 SOURCE3 1 0.0000 0.0000
2709 os-na-os 71.3 104.45 SOURCE3 2 0.0983 0.0983
2710 os-na-p2 79.2 117.86 SOURCE3 1 0.0000 0.0000
2711 os-na-p3 83.6 104.70 SOURCE3 1 0.0000 0.0000
2712 os-na-p5 82.6 111.41 SOURCE3 1 0.0000 0.0000
2713 os-na-pc 79.1 119.91 SOURCE3 3 1.7915 1.9002
2714 os-na-pd 79.1 119.91 SOURCE3 3 same as os-na-pc
2715 os-na-s4 64.8 105.88 SOURCE3 2 0.0000 0.0000
2716 os-na-s6 64.8 112.00 SOURCE3 2 0.0000 0.0000
2717 os-na-ss 65.3 109.64 SOURCE3 3 3.9028 4.1395
2718 p2-na-p2 96.6 120.91 SOURCE0 1
2719 p2-na-p3 94.7 124.80 SOURCE0 1
2720 p2-na-p5 96.3 123.99 SOURCE0 1
2721 p2-na-pc 97.2 120.72 SOURCE3 3 0.2270 0.2407
2722 p2-na-pd 97.2 120.72 SOURCE3 3 same as p2-na-pc
2723 p2-na-s 75.7 121.85 SOURCE0 1
2724 p2-na-s4 74.9 122.47 SOURCE0 1
2725 p2-na-s6 76.3 122.50 SOURCE0 1
2726 p2-na-sh 76.7 121.75 SOURCE0 1
2727 p2-na-ss 76.4 121.88 SOURCE0 1
2728 p3-na-p3 93.7 126.60 SOURCE0 1
2729 p3-na-pc 95.8 123.32 SOURCE3 3 3.9391 4.1781
2730 p3-na-pd 95.8 123.32 SOURCE3 3 same as p3-na-pc
2731 p5-na-p5 97.1 124.60 SOURCE0 1
2732 p5-na-pc 97.3 122.69 SOURCE3 3 3.4637 3.6738
2733 p5-na-pd 97.3 122.69 SOURCE3 3 same as p5-na-pc
2734 p5-na-ss 78.2 118.52 SOURCE3 1 0.0000 0.0000
2735 pc-na-pc 97.6 120.78 SOURCE3 27 1.2682 1.6457
2736 pd-na-pd 97.6 120.78 SOURCE3 27 same as pc-na-pc
2737 pc-na-s 76.2 121.47 SOURCE3 3 1.0058 1.0668
2738 pd-na-s 76.2 121.47 SOURCE3 3 same as pc-na-s
2739 pc-na-s4 75.5 121.51 SOURCE3 3 2.5684 2.7242
2740 pd-na-s4 75.5 121.51 SOURCE3 3 same as pc-na-s4
2741 pc-na-s6 77.0 121.55 SOURCE3 3 2.5517 2.7065
2742 pd-na-s6 77.0 121.55 SOURCE3 3 same as pc-na-s6
2743 pc-na-sh 77.3 121.08 SOURCE3 3 1.7859 1.8942
2744 pd-na-sh 77.3 121.08 SOURCE3 3 same as pc-na-sh
2745 pc-na-ss 77.0 121.20 SOURCE3 3 1.8191 1.9295
2746 pd-na-ss 77.0 121.20 SOURCE3 3 same as pc-na-ss
2747 py-na-py 122.7 78.25 SOURCE3 1 0.0000 0.0000
2748 s -na-s 58.5 126.00 SOURCE0 1
2749 s -na-ss 62.5 112.49 SOURCE3 1 0.0000 0.0000
2750 s4-na-s4 58.1 124.20 SOURCE0 1
2751 s4-na-s6 62.0 112.86 SOURCE0 1
2752 s4-na-ss 62.2 111.92 SOURCE3 1 0.0000 0.0000
2753 s6-na-s6 60.5 123.20 SOURCE0 1
2754 s6-na-ss 61.4 119.10 SOURCE3 1 0.0000 0.0000
2755 sh-na-sh 60.4 124.60 SOURCE0 1
2756 sh-na-ss 61.6 118.79 SOURCE3 1 0.0000 0.0000
2757 ss-na-ss 62.9 113.24 SOURCE3 2 6.6084 6.6084
2758 sy-na-sy 60.5 123.20 SOURCE0 1
2759 ca-nb-ca 68.6 115.86 SOURCE3 46 0.9817 1.1645
2760 ca-nb-cp 68.0 117.04 SOURCE3 2 0.0000 0.0000
2761 ca-nb-cq 68.0 117.04 SOURCE3 2 0.0000 0.0000
2762 ca-nb-nb 69.4 118.89 SOURCE3 10 0.4394 0.6031
2763 nb-nb-nb 70.4 121.04 SOURCE3 1 0.0000 0.0000
2764 c -nc-ca 66.6 120.66 SOURCE0 1
2765 c -nd-ca 66.6 120.66 SOURCE0 1 same as c -nc-ca
2766 c -nc-cd 67.0 119.25 SOURCE3 2 1.4095 1.4095
2767 c -nd-cc 67.0 119.25 SOURCE3 2 same as c -nc-cd
2768 c3-nc-cd 67.6 109.51 SOURCE3 9 5.0602 5.4142
2769 c3-nd-cc 67.6 109.51 SOURCE3 9 same as c3-nc-cd
2770 ca-nc-ca 70.7 109.95 SOURCE0 1
2771 ca-nd-ca 70.7 109.95 SOURCE0 1 same as ca-nc-ca
2772 ca-nc-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835
2773 ca-nd-cc 71.1 108.82 SOURCE3 11 4.2211 5.0835 added by eajfpeter
2774 ca-nc-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835
2775 ca-nd-cd 71.1 108.82 SOURCE3 11 4.2211 5.0835 added by eajfpeter
2776 ca-nc-n 73.8 104.69 SOURCE0 1
2777 ca-nd-n 73.8 104.69 SOURCE0 1 same as ca-nc-n
2778 ca-nc-na 74.1 104.16 SOURCE0 1
2779 ca-nd-na 74.1 104.16 SOURCE0 1 same as ca-nc-na
2780 ca-nc-os 73.1 104.34 SOURCE3 1 0.0000 0.0000
2781 ca-nd-os 73.1 104.34 SOURCE3 1 same as ca-nc-os
2782 ca-nc-ss 67.8 116.29 SOURCE0 1
2783 ca-nd-ss 67.8 116.29 SOURCE0 1 same as ca-nc-ss
2784 cc-nc-cc 68.6 110.19 SOURCE3 1 0.0000 0.0000
2785 cd-nd-cd 68.6 110.19 SOURCE3 1 same as cc-nc-cc
2786 cc-nc-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053
2787 cc-nd-cd 70.5 107.47 SOURCE3 26 4.9214 5.4053
2788 cc-nc-na 73.4 102.97 SOURCE3 1 0.0000 0.0000
2789 cd-nd-na 73.4 102.97 SOURCE3 1 same as cc-nc-na
2790 cc-nc-nd 72.5 107.94 SOURCE3 6 1.2473 1.4052
2791 cd-nd-nc 72.5 107.94 SOURCE3 6 1.2473 1.4052
2792 cd-nc-n 74.0 104.15 SOURCE3 4 1.8118 2.1512
2793 cc-nd-n 74.0 104.15 SOURCE3 4 same as cd-nc-n
2794 cd-nc-na 74.2 103.73 SOURCE3 122 1.9430 2.3292
2795 cc-nd-na 74.2 103.73 SOURCE3 122 1.9430 2.3292
2796 cd-nc-nc 71.4 109.51 SOURCE3 15 3.8384 5.1636
2797 cc-nd-nd 71.4 109.51 SOURCE3 15 3.8384 5.1636
2798 cd-nc-os 72.2 106.99 SOURCE3 10 4.4186 4.6698
2799 cc-nd-os 72.2 106.99 SOURCE3 10 4.4186 4.6698
2800 cd-nc-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311
2801 cc-nd-ss 70.3 108.50 SOURCE3 4 0.6893 0.7311
2802 na-nc-nd 76.0 105.47 SOURCE3 6 0.4926 0.6349
2803 na-nd-nc 76.0 105.47 SOURCE3 6 0.4926 0.6349
2804 nd-nc-os 74.4 107.22 SOURCE3 3 0.4201 0.4707
2805 nc-nd-os 74.4 107.22 SOURCE3 3 same as nd-nc-os
2806 nc-nd-nd 73.2 111.15 SOURCE3 3 0.4213 0.4528
2807 nc-nc-nd 73.2 111.15 SOURCE3 3 same as nc-nd-nd
2808 c -ne-c2 67.4 118.53 SOURCE3 3 3.0224 3.2058
2809 c -nf-c2 67.4 118.53 SOURCE3 3 same as c -ne-c2
2810 c1-ne-ca 62.9 137.74 SOURCE3 1 0.0000 0.0000
2811 c1-nf-ca 62.9 137.74 SOURCE3 1 same as c1-ne-ca
2812 c1-ne-cg 64.4 140.00 SOURCE2 1 0.0000 0.0000
2813 c1-nf-ch 64.4 140.00 SOURCE2 1 same as c1-ne-cg
2814 c2-ne-ca 66.7 118.67 SOURCE3 2 0.7082 0.7082
2815 c2-nf-ca 66.7 118.67 SOURCE3 2 same as c2-ne-ca
2816 c2-ne-ce 67.3 118.17 SOURCE3 3 1.1667 1.2374
2817 c2-nf-cf 67.3 118.17 SOURCE3 3 same as c2-ne-ce
2818 c2-ne-n2 74.6 113.31 SOURCE0 1
2819 c2-nf-n2 74.6 113.31 SOURCE0 1 same as c2-ne-n2
2820 c2-ne-ne 69.2 110.86 SOURCE3 7 3.2451 4.5874
2821 c2-nf-nf 69.2 110.86 SOURCE3 7 same as c2-ne-ne
2822 c2-ne-p2 80.8 134.03 SOURCE0 1
2823 c2-nf-p2 80.8 134.03 SOURCE0 1 same as c2-ne-p2
2824 c2-ne-pe 79.2 120.52 SOURCE3 8 6.9715 8.1381
2825 c2-nf-pf 79.2 120.52 SOURCE3 8 same as c2-ne-pe
2826 c2-ne-px 80.6 117.75 SOURCE3 5 0.8192 0.8581
2827 c2-nf-px 80.6 117.75 SOURCE3 5 same as c2-ne-px
2828 c2-ne-py 80.1 117.04 SOURCE3 3 1.3574 1.4398
2829 c2-nf-py 80.1 117.04 SOURCE3 3 same as c2-ne-py
2830 c2-ne-sx 61.0 111.98 SOURCE3 3 0.3856 0.4090
2831 c2-nf-sx 61.0 111.98 SOURCE3 3 same as c2-ne-sx
2832 c2-ne-sy 62.9 114.81 SOURCE3 3 1.2186 1.2925
2833 c2-nf-sy 62.9 114.81 SOURCE3 3 same as c2-ne-sy
2834 ca-ne-n2 70.0 113.11 SOURCE3 2 0.3839 0.3839
2835 ca-nf-n2 70.0 113.11 SOURCE3 2 same as ca-ne-n2
2836 ca-ne-nf 69.9 114.72 SOURCE3 2 0.0000 0.0000
2837 ca-nf-ne 69.9 114.72 SOURCE3 2 0.0000 0.0000
2838 ca-ne-o 71.1 113.96 SOURCE3 3 0.9256 1.1253
2839 ca-nf-o 71.1 113.96 SOURCE3 3 same as ca-ne-o
2840 ca-ne-p2 83.1 118.09 SOURCE3 1 0.0000 0.0000
2841 ca-nf-p2 83.1 118.09 SOURCE3 1 same as ca-ne-p2
2842 ca-ne-s 65.8 120.11 SOURCE3 1 0.0000 0.0000
2843 ca-nf-s 65.8 120.11 SOURCE3 1 same as ca-ne-s
2844 ce-ne-n2 71.2 111.19 SOURCE3 1 0.0000 0.0000
2845 cf-nf-n2 71.2 111.19 SOURCE3 1 same as ce-ne-n2
2846 ce-ne-o 72.3 112.16 SOURCE3 1 0.0000 0.0000
2847 cf-nf-o 72.3 112.16 SOURCE3 1 same as ce-ne-o
2848 ce-ne-p2 83.8 117.02 SOURCE3 1 0.0000 0.0000
2849 cf-nf-p2 83.8 117.02 SOURCE3 1 same as ce-ne-p2
2850 ce-ne-s 67.1 116.28 SOURCE3 1 0.0000 0.0000
2851 cf-nf-s 67.1 116.28 SOURCE3 1 same as ce-ne-s
2852 cg-ne-n1 70.6 120.20 SOURCE2 1 0.0000 0.0000
2853 ch-nf-n1 70.6 120.20 SOURCE2 1 same as cg-ne-n1
2854 cg-ne-n2 72.0 113.39 SOURCE3 1 0.0000 0.0000
2855 ch-nf-n2 72.0 113.39 SOURCE3 1 same as cg-ne-n2
2856 cg-ne-o 73.2 114.70 SOURCE2 1 0.0000 0.0000
2857 ch-nf-o 73.2 114.70 SOURCE2 1 same as cg-ne-o
2858 cg-ne-p2 84.0 119.57 SOURCE3 1 0.0000 0.0000
2859 ch-nf-p2 84.0 119.57 SOURCE3 1 same as cg-ne-p2
2860 cg-ne-s 67.7 117.70 SOURCE3 1 0.0000 0.0000
2861 ch-nf-s 67.7 117.70 SOURCE3 1 same as cg-ne-s
2862 n2-ne-n2 78.6 107.22 SOURCE0 1
2863 n2-nf-n2 78.6 107.22 SOURCE0 1 same as n2-ne-n2
2864 n2-ne-ne 70.9 110.72 SOURCE3 9 5.6539 6.1488
2865 n2-nf-nf 70.9 110.72 SOURCE3 9 same as n2-ne-ne
2866 n2-ne-o 78.1 114.10 SOURCE3 1 0.0000 0.0000
2867 n2-nf-o 78.1 114.10 SOURCE3 1 same as n2-ne-o
2868 n2-ne-p2 91.6 109.66 SOURCE0 1
2869 n2-nf-p2 91.6 109.66 SOURCE0 1 same as n2-ne-p2
2870 n2-ne-pe 84.2 112.15 SOURCE3 7 5.8874 6.5273
2871 n2-nf-pf 84.2 112.15 SOURCE3 7 same as n2-ne-pe
2872 n2-ne-px 83.2 115.97 SOURCE3 3 1.8719 1.9854
2873 n2-nf-px 83.2 115.97 SOURCE3 3 same as n2-ne-px
2874 n2-ne-py 82.9 114.60 SOURCE3 3 2.7587 2.9261
2875 n2-nf-py 82.9 114.60 SOURCE3 3 same as n2-ne-py
2876 n2-ne-s 71.3 115.90 SOURCE3 1 0.0000 0.0000
2877 n2-nf-s 71.3 115.90 SOURCE3 1 same as n2-ne-s
2878 n2-ne-sx 63.8 107.29 SOURCE3 1 0.0000 0.0000
2879 n2-nf-sx 63.8 107.29 SOURCE3 1 same as n2-ne-sx
2880 n2-ne-sy 65.5 111.21 SOURCE3 1 0.0000 0.0000
2881 n2-nf-sy 65.5 111.21 SOURCE3 1 same as n2-ne-sy
2882 ne-ne-o 72.3 110.45 SOURCE3 10 1.5341 1.8535
2883 nf-nf-o 72.3 110.45 SOURCE3 10 same as ne-ne-o
2884 ne-ne-p2 85.3 114.39 SOURCE3 6 3.7554 4.0528
2885 nf-nf-p2 85.3 114.39 SOURCE3 6 same as ne-ne-p2
2886 ne-ne-s 67.6 115.95 SOURCE3 6 3.1034 3.4604
2887 nf-nf-s 67.6 115.95 SOURCE3 6 same as ne-ne-s
2888 o -ne-o 76.9 124.09 SOURCE3 2 8.7534 8.7534
2889 o -nf-o 76.9 124.09 SOURCE3 2 same as o -ne-o
2890 o -ne-pe 78.3 132.32 SOURCE3 11 22.7306 23.9559
2891 o -nf-pf 78.3 132.32 SOURCE3 11 same as o -ne-pe
2892 o -ne-px 86.1 110.62 SOURCE3 1 0.0000 0.0000
2893 o -nf-px 86.1 110.62 SOURCE3 1 same as o -ne-px
2894 o -ne-py 85.2 110.79 SOURCE3 4 1.6818 1.6818
2895 o -nf-py 85.2 110.79 SOURCE3 4 same as o -ne-py
2896 o -ne-s 72.0 117.19 SOURCE3 2 0.0225 0.0225
2897 o -nf-s 72.0 117.19 SOURCE3 2 same as o -ne-s
2898 o -ne-sx 63.8 108.92 SOURCE3 1 0.0000 0.0000
2899 o -nf-sx 63.8 108.92 SOURCE3 1 same as o -ne-sx
2900 o -ne-sy 66.1 111.34 SOURCE3 1 0.0000 0.0000
2901 o -nf-sy 66.1 111.34 SOURCE3 1 same as o -ne-sy
2902 p2-ne-pe 104.6 116.81 SOURCE3 1 0.0000 0.0000
2903 p2-nf-pf 104.6 116.81 SOURCE3 1 same as p2-ne-pe
2904 p2-ne-px 100.1 128.35 SOURCE3 1 0.0000 0.0000
2905 p2-nf-px 100.1 128.35 SOURCE3 1 same as p2-ne-px
2906 p2-ne-py 101.4 123.47 SOURCE3 1 0.0000 0.0000
2907 p2-nf-py 101.4 123.47 SOURCE3 1 same as p2-ne-py
2908 p2-ne-sx 80.5 112.12 SOURCE3 1 0.0000 0.0000
2909 p2-nf-sx 80.5 112.12 SOURCE3 1 same as p2-ne-sx
2910 p2-ne-sy 81.8 115.73 SOURCE3 1 0.0000 0.0000
2911 p2-nf-sy 81.8 115.73 SOURCE3 1 same as p2-ne-sy
2912 pe-ne-s 83.5 115.73 SOURCE3 1 0.0000 0.0000
2913 pf-nf-s 83.5 115.73 SOURCE3 1 same as pe-ne-s
2914 px-ne-s 78.5 131.84 SOURCE3 1 0.0000 0.0000
2915 px-nf-s 78.5 131.84 SOURCE3 1 same as px-ne-s
2916 py-ne-s 83.1 116.18 SOURCE3 4 3.7135 3.7135
2917 py-nf-s 83.1 116.18 SOURCE3 4 same as py-ne-s
2918 s -ne-s 68.6 120.87 SOURCE3 1 0.0000 0.0000
2919 s -nf-s 68.6 120.87 SOURCE3 1 same as s -ne-s
2920 s -ne-sx 63.7 112.96 SOURCE3 1 0.0000 0.0000
2921 s -nf-sx 63.7 112.96 SOURCE3 1 same as s -ne-sx
2922 s -ne-sy 63.9 119.63 SOURCE3 1 0.0000 0.0000
2923 s -nf-sy 63.9 119.63 SOURCE3 1 same as s -ne-sy
2924 br-nh-br 67.1 106.27 SOURCE0 1
2925 br-nh-ca 62.0 111.88 SOURCE3 1 0.0000 0.0000
2926 br-nh-hn 42.1 101.56 SOURCE3 1 0.0000 0.0000
2927 c -nh-c 67.0 119.57 SOURCE0 1
2928 c -nh-ca 65.6 123.57 SOURCE0 1
2929 c -nh-hn 49.5 115.73 SOURCE0 1
2930 c -nh-n4 68.0 111.35 SOURCE0 1
2931 c1-nh-c1 67.7 116.98 SOURCE3 1 0.0000 0.0000
2932 c1-nh-ca 65.9 122.36 SOURCE3 3 1.1328 1.2016
2933 c1-nh-hn 49.0 118.07 SOURCE3 1 0.0000 0.0000
2934 c2-nh-c2 65.5 124.69 SOURCE3 1 0.0000 0.0000
2935 c2-nh-c3 63.2 123.71 SOURCE3 8 2.9758 3.5348
2936 c2-nh-ca 65.5 123.66 SOURCE3 3 0.9054 0.9603
2937 c2-nh-hn 49.0 117.94 SOURCE3 63 3.2395 3.5550
2938 c3-nh-c3 63.5 114.54 SOURCE3 4 4.3647 5.3186
2939 c3-nh-ca 64.6 117.77 SOURCE3 8 1.6597 1.7521
2940 c3-nh-cc 63.7 121.18 SOURCE3 1 0.0000 0.0000
2941 c3-nh-cd 63.7 121.18 SOURCE3 1 same as c3-nh-cc
2942 c3-nh-hn 46.5 114.95 SOURCE3 19 1.8868 2.4787
2943 c3-nh-n2 67.9 112.35 SOURCE3 9 3.0433 4.0058
2944 c3-nh-p2 77.1 123.35 SOURCE3 1 0.0000 0.0000
2945 ca-nh-ca 64.3 127.46 SOURCE3 2 0.0002 0.0002
2946 ca-nh-cl 57.7 113.15 SOURCE3 1 0.0000 0.0000
2947 ca-nh-f 67.9 106.09 SOURCE3 3 1.0050 1.0660
2948 ca-nh-hn 49.6 113.79 SOURCE3 94 2.6056 3.1958
2949 ca-nh-i 55.5 117.83 SOURCE3 1 0.0000 0.0000
2950 ca-nh-n 68.8 112.95 SOURCE3 4 0.9096 1.0790
2951 ca-nh-n2 68.1 120.05 SOURCE3 8 2.5677 2.6934
2952 ca-nh-n3 68.2 114.21 SOURCE3 6 1.6106 2.2412
2953 ca-nh-n4 68.6 108.94 SOURCE3 5 0.6400 0.6562
2954 ca-nh-na 68.6 114.54 SOURCE3 8 0.6124 0.7807
2955 ca-nh-nh 68.5 114.87 SOURCE3 6 2.0206 2.1432
2956 ca-nh-no 67.3 113.92 SOURCE3 4 2.5876 2.9561
2957 ca-nh-o 69.6 121.92 SOURCE3 2 3.9630 3.9630
2958 ca-nh-oh 68.5 112.80 SOURCE3 1 0.0000 0.0000
2959 ca-nh-os 69.3 110.17 SOURCE3 3 0.6080 0.6448
2960 ca-nh-p2 78.0 125.27 SOURCE3 8 3.8796 5.1798
2961 ca-nh-p3 76.1 125.70 SOURCE3 3 5.4491 5.7796
2962 ca-nh-p4 77.4 124.01 SOURCE3 3 2.4334 2.5810
2963 ca-nh-p5 78.2 125.61 SOURCE3 3 0.4984 0.5287
2964 ca-nh-s 59.4 122.54 SOURCE3 3 2.5457 2.7001
2965 ca-nh-s4 62.1 115.62 SOURCE3 3 0.3238 0.3434
2966 ca-nh-s6 63.7 115.88 SOURCE3 3 0.6984 0.7407
2967 ca-nh-sh 61.8 121.41 SOURCE3 1 0.0000 0.0000
2968 ca-nh-ss 61.8 121.50 SOURCE3 3 2.4754 2.6255
2969 ca-nh-sy 64.0 117.74 SOURCE3 1 0.0000 0.0000
2970 cc-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137
2971 cd-nh-hn 48.9 117.16 SOURCE3 11 2.3900 2.6137
2972 ce-nh-hn 50.1 114.73 SOURCE3 1 0.0000 0.0000
2973 cf-nh-hn 50.1 114.73 SOURCE3 1 same as ce-nh-hn
2974 ce-nh-o 68.2 129.43 SOURCE3 1 0.0000 0.0000
2975 cf-nh-o 68.2 129.43 SOURCE3 1 same as ce-nh-o
2976 cl-nh-cl 54.4 106.60 SOURCE0 1
2977 cl-nh-hn 40.1 104.14 SOURCE3 1 0.0000 0.0000
2978 f -nh-f 66.9 101.70 SOURCE3 1 0.0000 0.0000
2979 f -nh-hn 49.8 101.23 SOURCE3 1 0.0000 0.0000
2980 hn-nh-hn 40.1 114.43 SOURCE3 56 3.1626 3.8013
2981 hn-nh-i 36.5 107.57 SOURCE3 1 0.0000 0.0000
2982 hn-nh-n 51.1 105.95 SOURCE3 4 0.4635 0.5421
2983 hn-nh-n2 50.7 115.14 SOURCE3 21 2.5438 3.0032
2984 hn-nh-n3 50.1 109.12 SOURCE3 5 2.1577 2.3680
2985 hn-nh-n4 49.7 104.40 SOURCE3 3 0.4767 0.5056
2986 hn-nh-na 50.9 107.91 SOURCE3 26 1.2007 1.5528
2987 hn-nh-nh 50.9 108.08 SOURCE3 4 3.3278 3.3278
2988 hn-nh-no 49.9 104.71 SOURCE3 2 1.4480 1.4480
2989 hn-nh-o 53.0 116.45 SOURCE3 2 0.6063 0.6063
2990 hn-nh-oh 51.1 103.15 SOURCE3 1 0.0000 0.0000
2991 hn-nh-os 50.7 104.76 SOURCE3 3 0.4604 0.4883
2992 hn-nh-p2 54.4 118.18 SOURCE3 21 3.2394 3.6927
2993 hn-nh-p3 53.1 116.19 SOURCE3 3 2.8792 3.0539
2994 hn-nh-p4 54.7 112.60 SOURCE3 3 0.7766 0.8237
2995 hn-nh-p5 55.3 115.26 SOURCE3 3 0.8644 0.9168
2996 hn-nh-s 40.8 114.37 SOURCE3 1 0.0000 0.0000
2997 hn-nh-s4 43.1 107.48 SOURCE3 3 1.3162 1.3960
2998 hn-nh-s6 44.8 106.95 SOURCE3 3 0.5772 0.6122
2999 hn-nh-sh 43.3 112.25 SOURCE3 1 0.0000 0.0000
3000 hn-nh-ss 43.0 113.89 SOURCE3 3 1.3228 1.4030
3001 hn-nh-sy 45.2 109.10 SOURCE3 1 0.0000 0.0000
3002 i -nh-i 59.8 115.82 SOURCE0 1
3003 n -nh-o 71.8 115.63 SOURCE0 1
3004 n2-nh-n2 70.8 117.50 SOURCE3 2 1.1907 1.1907
3005 n2-nh-n3 69.6 115.54 SOURCE3 1 0.0000 0.0000
3006 n2-nh-o 70.4 126.06 SOURCE3 1 0.0000 0.0000
3007 n3-nh-n3 69.5 110.98 SOURCE3 1 0.0000 0.0000
3008 n4-nh-n4 68.2 108.36 SOURCE3 1 0.0000 0.0000
3009 na-nh-na 70.1 112.01 SOURCE3 1 0.0000 0.0000
3010 nh-nh-nh 70.1 112.23 SOURCE3 1 0.0000 0.0000
3011 no-nh-no 68.6 108.55 SOURCE3 1 0.0000 0.0000
3012 o -nh-o 72.2 128.06 SOURCE0 1
3013 oh-nh-oh 70.9 106.27 SOURCE0 1
3014 os-nh-os 71.2 105.27 SOURCE0 1
3015 p2-nh-p2 98.1 127.33 SOURCE3 2 2.7857 2.7857
3016 p3-nh-p3 96.0 125.08 SOURCE0 1
3017 p5-nh-p5 104.7 112.76 SOURCE0 1
3018 s -nh-s 59.7 118.73 SOURCE3 1 0.0000 0.0000
3019 s4-nh-s4 62.6 112.39 SOURCE0 1
3020 s6-nh-s6 62.5 120.27 SOURCE0 1
3021 sh-nh-sh 62.3 119.00 SOURCE0 1
3022 ss-nh-ss 62.2 119.25 SOURCE0 1
3023 br-no-o 58.5 113.19 SOURCE3 2 0.0000 0.0000
3024 c -no-o 67.1 115.26 SOURCE0 1
3025 c1-no-o 71.3 116.63 SOURCE3 6 0.0000 0.0000
3026 c2-no-o 69.3 116.87 SOURCE3 8 0.4199 0.4200
3027 c3-no-o 67.0 116.56 SOURCE3 6 0.3733 0.3959
3028 ca-no-o 68.7 118.10 SOURCE3 10 0.8958 1.1524
3029 cl-no-o 57.3 115.08 SOURCE3 2 0.0000 0.0000
3030 hn-no-o 55.3 115.49 SOURCE3 2 0.0000 0.0000
3031 i -no-o 54.6 116.31 SOURCE3 2 0.0000 0.0000
3032 n -no-o 71.7 115.41 SOURCE3 8 0.3612 0.3748
3033 n2-no-o 65.8 115.10 SOURCE2 2 2.4000 2.4000
3034 n3-no-o 72.0 115.56 SOURCE3 6 0.6060 0.6427
3035 n4-no-o 72.9 109.00 SOURCE3 2 0.0000 0.0000
3036 na-no-o 72.2 115.49 SOURCE3 18 0.4677 0.5640
3037 nh-no-o 71.6 115.71 SOURCE3 8 0.4808 0.4811
3038 no-no-o 59.9 112.38 SOURCE3 4 0.0000 0.0000
3039 o -no-o 76.4 127.55 SOURCE3 89 2.7577 3.8475
3040 o -no-oh 74.1 114.70 SOURCE3 2 0.0000 0.0000
3041 o -no-os 71.8 114.01 SOURCE3 8 0.9760 0.9778
3042 o -no-p2 82.1 117.38 SOURCE3 20 0.6173 0.8083
3043 o -no-p3 77.7 116.78 SOURCE3 6 0.4648 0.4929
3044 o -no-p4 76.7 116.64 SOURCE3 6 0.0084 0.0089
3045 o -no-p5 78.2 116.69 SOURCE3 8 0.4507 0.4507
3046 o -no-s 64.0 119.81 SOURCE3 4 0.0042 0.0042
3047 o -no-s4 57.1 114.49 SOURCE3 6 0.5349 0.5674
3048 o -no-s6 57.8 114.39 SOURCE3 6 0.7836 0.8311
3049 o -no-sh 62.9 116.10 SOURCE3 2 0.0000 0.0000
3050 o -no-ss 62.3 115.58 SOURCE3 6 0.5525 0.5860
3051 br-oh-ho 42.2 101.60 SOURCE3 1 0.0000 0.0000
3052 c -oh-ho 51.2 107.37 SOURCE3 34 1.4300 1.6830
3053 c1-oh-ho 50.2 108.76 SOURCE3 1 0.0000 0.0000
3054 c2-oh-ho 49.9 108.98 SOURCE3 6 1.6080 2.2379
3055 c3-oh-ho 47.1 108.16 SOURCE3 42 1.1979 1.3034
3056 ca-oh-ho 48.9 109.47 SOURCE3 7 0.9655 1.0405
3057 cc-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115
3058 cd-oh-ho 49.7 107.72 SOURCE3 3 1.0115 1.0115
3059 cl-oh-ho 40.5 102.40 SOURCE2 1 0.0000 0.0000
3060 cx-oh-ho 49.6 106.17 SOURCE3 3 0.0608 0.0644
3061 cy-oh-ho 47.7 106.88 SOURCE3 2 0.0000 0.0000
3062 f -oh-ho 48.5 96.80 SOURCE2 1 0.0000 0.0000
3063 ho-oh-ho 41.9 104.80 SOURCE2 1 0.0000 0.0000
3064 ho-oh-i 35.7 107.98 SOURCE3 2 0.0000 0.0000
3065 ho-oh-n 50.5 101.03 SOURCE3 6 1.1335 1.4086
3066 ho-oh-n2 50.6 102.74 SOURCE3 9 1.5684 2.1286
3067 ho-oh-n3 50.6 102.33 SOURCE3 5 0.9483 1.2591
3068 ho-oh-n4 49.4 106.63 SOURCE3 3 0.2612 0.2770
3069 ho-oh-na 50.2 103.71 SOURCE3 9 1.0282 1.2590
3070 ho-oh-nh 49.3 101.78 SOURCE3 1 0.0000 0.0000
3071 ho-oh-no 50.3 102.17 SOURCE3 1 0.0000 0.0000
3072 ho-oh-o 47.3 100.87 SOURCE0 1
3073 ho-oh-oh 49.3 98.72 SOURCE3 2 0.0000 0.0000
3074 ho-oh-os 49.4 98.77 SOURCE3 3 0.6106 0.6830
3075 ho-oh-p2 55.9 109.45 SOURCE3 8 2.2353 3.3491
3076 ho-oh-p3 53.8 110.64 SOURCE3 3 0.4894 0.5191
3077 ho-oh-p4 55.3 110.19 SOURCE3 4 0.2049 0.2372
3078 ho-oh-p5 55.9 110.14 SOURCE3 92 2.0406 3.8033
3079 ho-oh-py 56.2 110.73 SOURCE3 79 1.5384 1.7835
3080 ho-oh-s 40.9 100.15 SOURCE3 2 0.0000 0.0000
3081 ho-oh-s4 43.6 106.31 SOURCE3 3 1.2438 1.3192
3082 ho-oh-s6 45.5 109.20 SOURCE3 13 0.1484 0.1856
3083 ho-oh-sh 43.0 106.24 SOURCE3 2 0.0661 0.0661
3084 ho-oh-ss 43.1 107.06 SOURCE3 4 0.9702 0.9967
3085 ho-oh-sy 44.7 106.11 SOURCE3 4 0.9258 1.1482
3086 br-os-br 65.1 110.63 SOURCE3 1 0.0000 0.0000
3087 c -os-c 64.0 122.65 SOURCE3 5 3.3752 3.5418
3088 c -os-c2 68.2 106.90 SOURCE2 1 0.0000 0.0000
3089 c -os-c3 63.6 115.14 SOURCE3 17 1.5416 1.8967
3090 c -os-ca 64.6 117.61 SOURCE3 2 2.1561 2.1561
3091 c -os-cc 64.2 119.62 SOURCE3 5 5.2421 6.0675
3092 c -os-cd 64.2 119.62 SOURCE3 5 5.2421 6.0675
3093 c -os-cy 70.9 91.10 SOURCE3 2 0.0155 0.0155
3094 c -os-oh 66.2 110.50 SOURCE3 1 0.0000 0.0000
3095 c -os-sy 61.9 113.49 SOURCE3 1 0.0000 0.0000
3096 c1-os-c1 67.0 115.02 SOURCE3 1 0.0000 0.0000
3097 c1-os-c3 64.5 113.39 SOURCE3 1 0.0000 0.0000
3098 c2-os-c2 66.0 113.14 SOURCE3 6 1.9475 2.1932
3099 c2-os-c3 64.2 112.09 SOURCE3 7 3.0925 4.1809
3100 c2-os-ca 65.4 113.59 SOURCE3 1 0.0000 0.0000
3101 c2-os-n2 64.9 118.13 SOURCE3 1 0.0000 0.0000
3102 c2-os-na 68.2 103.85 SOURCE3 4 0.6297 0.6297
3103 c2-os-os 68.3 102.77 SOURCE3 1 0.0000 0.0000
3104 c2-os-ss 63.1 108.13 SOURCE3 1 0.0000 0.0000
3105 c3-os-c3 62.1 113.41 SOURCE3 50 2.5452 3.0289
3106 c3-os-ca 62.4 117.60 SOURCE3 8 2.5372 2.9174
3107 c3-os-cc 63.1 115.18 SOURCE3 8 3.4925 3.8476
3108 c3-os-cd 63.1 115.18 SOURCE3 8 3.4925 3.8476
3109 c3-os-cl 56.2 110.50 SOURCE2 1 0.0000 0.0000
3110 c3-os-i 54.9 113.70 SOURCE3 1 0.0000 0.0000
3111 c3-os-n 65.3 108.57 SOURCE3 4 0.5159 0.6121
3112 c3-os-n2 65.9 108.12 SOURCE3 7 0.2643 0.3048
3113 c3-os-n3 65.3 107.69 SOURCE3 3 0.3554 0.3770
3114 c3-os-n4 64.9 110.50 SOURCE3 3 0.5116 0.5426
3115 c3-os-na 64.5 109.91 SOURCE3 9 1.1472 1.8268
3116 c3-os-nc 64.8 112.73 SOURCE3 2 1.0358 1.0358
3117 c3-os-nd 64.8 112.73 SOURCE3 2 same as c3-os-nc
3118 c3-os-nh 65.4 107.26 SOURCE3 1 0.0000 0.0000
3119 c3-os-no 63.3 111.47 SOURCE3 2 1.6956 1.6956
3120 c3-os-o 65.6 103.00 SOURCE3 1 0.0000 0.0000
3121 c3-os-oh 65.7 105.42 SOURCE3 2 0.8087 0.8087
3122 c3-os-os 65.9 105.01 SOURCE3 7 0.5292 0.6328
3123 c3-os-p2 80.2 115.47 SOURCE3 8 1.7016 2.6374
3124 c3-os-p3 76.5 115.97 SOURCE3 3 0.3392 0.3597
3125 c3-os-p4 77.6 117.48 SOURCE3 4 0.3849 0.3850
3126 c3-os-p5 78.5 118.00 SOURCE3 31 1.0807 1.2882
3127 c3-os-py 78.1 117.80 SOURCE3 16 0.9119 0.9654
3128 c3-os-s 59.3 109.55 SOURCE3 1 0.0000 0.0000
3129 c3-os-s4 61.3 111.50 SOURCE3 6 1.2743 1.4240
3130 c3-os-s6 63.3 115.38 SOURCE3 2 2.2498 2.2498
3131 c3-os-sh 61.7 112.82 SOURCE3 1 0.0000 0.0000
3132 c3-os-ss 60.7 113.19 SOURCE3 3 0.2315 0.2455
3133 ca-os-ca 63.6 118.96 SOURCE3 3 1.2676 1.4055
3134 ca-os-cc 66.2 109.77 SOURCE3 6 3.8556 5.0326
3135 ca-os-cd 66.2 109.77 SOURCE3 6 3.8556 5.0326
3136 ca-os-n3 65.4 112.19 SOURCE3 1 0.0000 0.0000
3137 ca-os-na 66.5 108.24 SOURCE3 1 0.0000 0.0000
3138 ca-os-nc 66.1 113.68 SOURCE0 2
3139 ca-os-nd 66.1 113.68 SOURCE0 2
3140 cc-os-cc 66.5 109.17 SOURCE3 12 6.7381 7.2529
3141 cd-os-cd 66.5 109.17 SOURCE3 12 6.7381 7.2529
3142 cc-os-cd 62.7 122.99 SOURCE3 3 0.1438 0.1525
3143 cc-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343
3144 cd-os-na 65.5 111.66 SOURCE3 28 3.6412 4.1343
3145 cc-os-nc 68.1 107.23 SOURCE3 6 2.1966 2.7507
3146 cd-os-nd 68.1 107.23 SOURCE3 6 2.1966 2.7507
3147 cc-os-os 66.3 108.47 SOURCE3 2 0.0000 0.0000
3148 cd-os-os 66.3 108.47 SOURCE3 2 same as cc-os-os
3149 cc-os-ss 59.9 119.59 SOURCE3 1 0.0000 0.0000
3150 cd-os-ss 59.9 119.59 SOURCE3 1 same as cc-os-ss
3151 cl-os-cl 52.3 110.76 SOURCE3 2 0.0000 0.0000
3152 cx-os-cx 85.7 61.19 SOURCE3 2 0.0000 0.0000
3153 cx-os-n 88.4 59.99 SOURCE3 1 0.0000 0.0000
3154 cx-os-os 90.4 56.52 SOURCE3 2 0.0000 0.0000
3155 cy-os-cy 67.4 93.40 SOURCE2 2 1.4000 1.4000
3156 f -os-f 63.9 103.30 SOURCE2 1 0.0000 0.0000
3157 f -os-os 63.9 109.50 SOURCE2 1 0.0000 0.0000
3158 i -os-i 58.1 115.67 SOURCE3 1 0.0000 0.0000
3159 n -os-n 67.2 108.31 SOURCE3 1 0.0000 0.0000
3160 n2-os-n2 68.8 106.83 SOURCE3 1 0.0000 0.0000
3161 n3-os-n3 67.8 104.88 SOURCE3 1 0.0000 0.0000
3162 n4-os-n4 65.7 114.68 SOURCE3 1 0.0000 0.0000
3163 na-os-na 66.1 109.59 SOURCE3 1 0.0000 0.0000
3164 na-os-ss 64.7 104.34 SOURCE3 1 0.0000 0.0000
3165 nc-os-nc 68.2 110.40 SOURCE2 1 0.0000 0.0000
3166 nd-os-nd 68.2 110.40 SOURCE2 1 same as nc-os-nc
3167 nc-os-ss 63.4 110.97 SOURCE3 1 0.0000 0.0000
3168 nd-os-ss 63.4 110.97 SOURCE3 1 same as nc-os-ss
3169 nh-os-nh 66.6 108.29 SOURCE3 1 0.0000 0.0000
3170 no-os-no 64.0 111.86 SOURCE3 1 0.0000 0.0000
3171 o -os-o 62.8 114.68 SOURCE3 1 0.0000 0.0000
3172 p2-os-p2 103.6 120.02 SOURCE3 1 0.0000 0.0000
3173 p2-os-p5 108.3 107.86 SOURCE3 1 0.0000 0.0000
3174 p3-os-p3 96.2 121.22 SOURCE3 1 0.0000 0.0000
3175 p3-os-py 105.1 105.58 SOURCE3 1 0.0000 0.0000
3176 p5-os-p5 99.2 126.25 SOURCE3 1 0.0000 0.0000
3177 s -os-s 57.0 118.08 SOURCE3 1 0.0000 0.0000
3178 s4-os-s4 62.1 111.63 SOURCE3 1 0.0000 0.0000
3179 s6-os-s6 64.8 119.07 SOURCE3 2 0.4318 0.4318
3180 sh-os-sh 61.2 118.95 SOURCE3 1 0.0000 0.0000
3181 ss-os-ss 60.8 115.64 SOURCE3 1 0.0000 0.0000
3182 br-p2-br 40.7 108.60 SOURCE0 1
3183 br-p2-c2 39.4 102.32 SOURCE3 2 0.0146 0.0146
3184 br-p2-n2 40.4 103.33 SOURCE3 1 0.0000 0.0000
3185 br-p2-o 39.4 110.87 SOURCE3 1 0.0000 0.0000
3186 br-p2-p2 50.2 115.46 SOURCE3 4 6.8089 7.8622
3187 br-p2-s 40.6 110.52 SOURCE3 1 0.0000 0.0000
3188 c -p2-c 38.3 90.10 SOURCE0 1
3189 c -p2-c2 38.9 97.30 SOURCE0 1
3190 c1-p2-c1 39.2 99.04 SOURCE0 1
3191 c1-p2-c2 39.8 101.29 SOURCE0 1
3192 c1-p2-n2 41.4 101.79 SOURCE0 1
3193 c1-p2-o 41.3 107.62 SOURCE0 1
3194 c1-p2-p2 53.3 99.54 SOURCE0 1
3195 c1-p2-s 41.0 105.90 SOURCE0 1
3196 c2-p2-c2 40.4 104.50 SOURCE0 1
3197 c2-p2-c3 38.6 101.90 SOURCE3 4 0.0911 0.1132
3198 c2-p2-ca 38.8 101.95 SOURCE0 1
3199 c2-p2-cl 35.6 102.72 SOURCE3 2 0.0000 0.0000
3200 c2-p2-f 41.6 103.47 SOURCE3 2 0.0136 0.0136
3201 c2-p2-hp 30.1 97.19 SOURCE3 3 0.0204 0.0216
3202 c2-p2-i 33.9 101.94 SOURCE3 2 0.0368 0.0368
3203 c2-p2-n 40.9 103.28 SOURCE3 4 2.8675 3.3113
3204 c2-p2-n2 43.2 99.88 SOURCE0 1
3205 c2-p2-n3 42.0 101.80 SOURCE0 1
3206 c2-p2-n4 39.1 98.26 SOURCE3 6 0.1327 0.1522
3207 c2-p2-na 40.5 103.99 SOURCE3 8 1.4375 1.6834
3208 c2-p2-nh 41.2 105.17 SOURCE3 8 0.6846 0.8263
3209 c2-p2-no 41.9 97.97 SOURCE3 3 0.3936 0.4175
3210 c2-p2-o 41.5 115.16 SOURCE0 1
3211 c2-p2-oh 42.5 102.89 SOURCE3 3 0.7723 0.8191
3212 c2-p2-os 43.3 102.12 SOURCE3 4 0.7246 0.8783
3213 c2-p2-p2 54.7 99.56 SOURCE0 1
3214 c2-p2-p3 48.1 99.27 SOURCE3 4 1.1367 1.1590
3215 c2-p2-p4 48.2 96.94 SOURCE0 1
3216 c2-p2-p5 48.0 97.61 SOURCE0 1
3217 c2-p2-s 42.2 105.53 SOURCE0 1
3218 c2-p2-s4 38.3 95.15 SOURCE0 1
3219 c2-p2-s6 38.3 95.51 SOURCE0 1
3220 c2-p2-sh 40.2 101.49 SOURCE3 3 0.0053 0.0057
3221 c2-p2-ss 40.2 101.81 SOURCE3 4 0.5882 0.5883
3222 c3-p2-c3 37.4 99.30 SOURCE0 1
3223 c3-p2-n2 40.3 100.82 SOURCE3 1 0.0000 0.0000
3224 c3-p2-o 40.1 106.72 SOURCE3 1 0.0000 0.0000
3225 c3-p2-os 40.7 101.34 SOURCE3 1 0.0000 0.0000
3226 c3-p2-p2 51.8 100.48 SOURCE3 1 0.0000 0.0000
3227 c3-p2-s 40.0 105.68 SOURCE3 1 0.0000 0.0000
3228 ca-p2-ca 37.6 99.70 SOURCE0 1
3229 ca-p2-n 41.7 89.97 SOURCE0 1
3230 ca-p2-n2 40.5 100.82 SOURCE0 1
3231 ca-p2-na 41.7 89.21 SOURCE0 1
3232 ca-p2-o 40.3 106.88 SOURCE0 1
3233 ca-p2-s 39.8 107.93 SOURCE0 1
3234 ce-p2-o 40.6 107.44 SOURCE0 1
3235 cf-p2-o 40.6 107.44 SOURCE0 1 same as ce-p2-o
3236 ce-p2-s 40.6 105.54 SOURCE0 1
3237 cf-p2-s 40.6 105.54 SOURCE0 1 same as ce-p2-s
3238 cl-p2-cl 32.0 108.70 SOURCE0 1
3239 cl-p2-n2 36.7 103.38 SOURCE3 1 0.0000 0.0000
3240 cl-p2-o 36.0 110.57 SOURCE3 1 0.0000 0.0000
3241 cl-p2-p2 47.8 103.11 SOURCE3 1 0.0000 0.0000
3242 cl-p2-s 36.6 110.11 SOURCE3 1 0.0000 0.0000
3243 f -p2-f 42.2 107.10 SOURCE0 1
3244 f -p2-n2 43.6 103.57 SOURCE3 1 0.0000 0.0000
3245 f -p2-o 43.8 110.61 SOURCE3 1 0.0000 0.0000
3246 f -p2-p2 54.5 103.48 SOURCE3 1 0.0000 0.0000
3247 f -p2-s 41.2 114.71 SOURCE3 2 5.2794 5.2794
3248 hp-p2-hp 22.8 98.76 SOURCE0 1
3249 hp-p2-n1 31.1 95.18 SOURCE3 2 1.5708 1.5708
3250 hp-p2-n2 32.1 95.54 SOURCE3 19 3.3767 4.7352
3251 hp-p2-ne 31.9 100.10 SOURCE3 14 5.3381 6.1290
3252 hp-p2-nf 31.9 100.10 SOURCE3 14 same as hp-p2-ne
3253 hp-p2-o 32.0 105.58 SOURCE3 1 0.0000 0.0000
3254 hp-p2-p2 38.2 101.88 SOURCE3 27 12.2440 12.9535
3255 hp-p2-p4 32.7 94.51 SOURCE3 1 0.0000 0.0000
3256 hp-p2-p5 33.7 89.07 SOURCE3 1 0.0000 0.0000
3257 hp-p2-pe 37.6 97.25 SOURCE3 16 7.5144 8.8916
3258 hp-p2-pf 37.6 97.25 SOURCE3 16 same as hp-p2-pe
3259 hp-p2-s 30.3 102.52 SOURCE3 1 0.0000 0.0000
3260 hp-p2-s4 26.3 89.99 SOURCE3 1 0.0000 0.0000
3261 hp-p2-s6 26.7 88.13 SOURCE3 1 0.0000 0.0000
3262 i -p2-i 35.8 104.16 SOURCE0 1
3263 i -p2-n2 34.6 101.77 SOURCE3 1 0.0000 0.0000
3264 i -p2-o 33.3 109.51 SOURCE3 1 0.0000 0.0000
3265 i -p2-p2 46.2 102.63 SOURCE3 1 0.0000 0.0000
3266 i -p2-s 35.2 110.60 SOURCE3 1 0.0000 0.0000
3267 n -p2-n2 43.6 98.85 SOURCE3 1 0.0000 0.0000
3268 n -p2-o 43.5 105.08 SOURCE3 1 0.0000 0.0000
3269 n -p2-p2 54.5 102.12 SOURCE3 1 0.0000 0.0000
3270 n -p2-s 41.2 112.34 SOURCE3 1 0.0000 0.0000
3271 n2-p2-n2 45.6 98.00 SOURCE0 1
3272 n2-p2-n3 44.1 100.42 SOURCE0 1
3273 n2-p2-n4 41.5 93.42 SOURCE3 1 0.0000 0.0000
3274 n2-p2-na 42.6 102.03 SOURCE3 1 0.0000 0.0000
3275 n2-p2-nh 43.7 101.87 SOURCE3 2 0.8491 0.8491
3276 n2-p2-no 43.6 98.12 SOURCE3 1 0.0000 0.0000
3277 n2-p2-o 43.5 115.34 SOURCE0 1
3278 n2-p2-oh 43.0 109.72 SOURCE3 1 0.0000 0.0000
3279 n2-p2-os 45.4 102.29 SOURCE3 1 0.0000 0.0000
3280 n2-p2-p3 49.6 99.51 SOURCE3 1 0.0000 0.0000
3281 n2-p2-p4 48.5 101.73 SOURCE0 1
3282 n2-p2-p5 50.5 93.68 SOURCE0 1
3283 n2-p2-s 42.5 112.94 SOURCE0 1
3284 n2-p2-s4 38.9 97.83 SOURCE0 1
3285 n2-p2-s6 39.0 98.14 SOURCE0 1
3286 n2-p2-sh 41.8 100.82 SOURCE3 1 0.0000 0.0000
3287 n2-p2-ss 41.6 101.76 SOURCE3 1 0.0000 0.0000
3288 n3-p2-n3 42.1 106.30 SOURCE0 1
3289 n3-p2-o 44.2 106.83 SOURCE0 1
3290 n3-p2-p2 55.8 100.58 SOURCE0 1
3291 n3-p2-s 43.2 105.75 SOURCE0 1
3292 n4-p2-n4 39.6 88.80 SOURCE0 1
3293 n4-p2-o 40.7 101.36 SOURCE3 1 0.0000 0.0000
3294 n4-p2-p2 52.7 96.53 SOURCE3 1 0.0000 0.0000
3295 n4-p2-s 40.1 104.98 SOURCE3 1 0.0000 0.0000
3296 na-p2-na 40.2 106.10 SOURCE0 1
3297 na-p2-o 42.7 107.46 SOURCE3 1 0.0000 0.0000
3298 na-p2-s 41.8 108.15 SOURCE3 1 0.0000 0.0000
3299 ne-p2-o 45.7 107.71 SOURCE0 1
3300 nf-p2-o 45.7 107.71 SOURCE0 1 same as ne-p2-o
3301 ne-p2-s 44.3 105.50 SOURCE0 1
3302 nf-p2-s 44.3 105.50 SOURCE0 1 same as ne-p2-s
3303 nh-p2-nh 42.3 104.00 SOURCE0 1
3304 nh-p2-o 43.7 108.11 SOURCE3 2 0.6773 0.6773
3305 nh-p2-p2 53.8 107.73 SOURCE3 3 2.7661 3.1678
3306 nh-p2-s 42.3 109.62 SOURCE3 2 1.7725 1.7725
3307 no-p2-no 42.1 98.20 SOURCE0 1
3308 no-p2-o 43.4 104.87 SOURCE3 1 0.0000 0.0000
3309 no-p2-p2 52.7 108.57 SOURCE3 3 7.7424 8.2121
3310 no-p2-s 41.8 109.06 SOURCE3 2 5.4074 5.4074
3311 o -p2-o 44.4 119.96 SOURCE0 1
3312 o -p2-oh 44.3 110.46 SOURCE3 1 0.0000 0.0000
3313 o -p2-os 45.6 108.81 SOURCE3 1 0.0000 0.0000
3314 o -p2-p2 54.6 114.23 SOURCE0 1
3315 o -p2-p3 48.5 106.69 SOURCE3 1 0.0000 0.0000
3316 o -p2-p4 48.4 104.37 SOURCE0 1
3317 o -p2-p5 48.4 104.49 SOURCE0 1
3318 o -p2-pe 46.7 145.96 SOURCE0 1
3319 o -p2-pf 46.7 145.96 SOURCE0 1 same as o -p2-pe
3320 o -p2-s 42.8 117.42 SOURCE0 1
3321 o -p2-s4 37.7 106.59 SOURCE0 1
3322 o -p2-s6 38.1 105.04 SOURCE0 1
3323 o -p2-sh 40.8 109.60 SOURCE3 1 0.0000 0.0000
3324 o -p2-ss 40.9 109.60 SOURCE3 1 0.0000 0.0000
3325 oh-p2-oh 45.0 100.10 SOURCE0 1
3326 oh-p2-p2 54.7 107.82 SOURCE3 2 2.6708 2.6708
3327 oh-p2-s 43.1 109.75 SOURCE3 1 0.0000 0.0000
3328 os-p2-os 47.0 98.30 SOURCE0 1
3329 os-p2-p2 57.1 101.46 SOURCE3 1 0.0000 0.0000
3330 os-p2-s 43.9 108.47 SOURCE3 3 1.6089 1.7065
3331 p2-p2-n2 57.6 97.40 SOURCE0 1
3332 p2-p2-p3 64.1 101.73 SOURCE3 1 0.0000 0.0000
3333 p2-p2-p4 63.4 101.98 SOURCE0 1
3334 p2-p2-p5 64.2 99.33 SOURCE0 1
3335 p2-p2-s 54.5 111.28 SOURCE0 1
3336 p2-p2-s4 51.5 95.73 SOURCE0 1
3337 p2-p2-s6 51.6 95.95 SOURCE0 1
3338 p2-p2-sh 50.8 113.94 SOURCE3 3 8.0148 8.5009
3339 p3-p2-p3 59.9 101.00 SOURCE0 1
3340 p3-p2-s 48.1 113.28 SOURCE3 2 6.7035 6.7035
3341 p4-p2-s 49.7 103.89 SOURCE0 1
3342 p5-p2-p5 62.8 89.40 SOURCE0 1
3343 p5-p2-s 50.4 101.21 SOURCE0 1
3344 pe-p2-s 54.5 106.35 SOURCE0 1
3345 pf-p2-s 54.5 106.35 SOURCE0 1 same as pe-p2-s
3346 s -p2-s 44.2 106.60 SOURCE0 1
3347 s -p2-s4 38.9 105.29 SOURCE0 1
3348 s -p2-s6 38.7 106.93 SOURCE0 1
3349 s -p2-sh 40.8 110.73 SOURCE3 2 0.0232 0.0232
3350 s -p2-ss 40.3 114.14 SOURCE3 4 5.9162 5.9223
3351 s4-p2-s4 40.0 85.30 SOURCE0 1
3352 s6-p2-s6 37.4 98.20 SOURCE0 1
3353 sh-p2-sh 41.3 98.50 SOURCE0 1
3354 ss-p2-ss 41.6 97.90 SOURCE0 1
3355 br-p3-br 41.3 103.54 SOURCE3 1 0.0000 0.0000
3356 br-p3-hp 26.9 96.36 SOURCE3 4 0.6701 0.6701
3357 c -p3-c 36.5 100.90 SOURCE3 1 0.0000 0.0000
3358 c -p3-c3 37.6 97.06 SOURCE3 3 1.0833 1.1490
3359 c -p3-hp 27.1 96.55 SOURCE3 6 0.4924 0.5223
3360 c -p3-os 43.9 81.32 SOURCE3 1 0.0000 0.0000
3361 c1-p3-c1 38.5 100.50 SOURCE3 1 0.0000 0.0000
3362 c1-p3-f 40.7 96.90 SOURCE2 1 0.0000 0.0000
3363 c1-p3-hp 28.1 97.67 SOURCE3 2 0.0000 0.0000
3364 c2-p3-c2 37.3 101.77 SOURCE3 3 0.0000 0.0000
3365 c2-p3-hp 27.6 97.85 SOURCE3 4 0.0000 0.0000
3366 c3-p3-c3 37.5 99.66 SOURCE3 40 0.8383 0.9854
3367 c3-p3-ca 37.3 101.94 SOURCE3 2 0.0000 0.0000
3368 c3-p3-cl 35.7 99.89 SOURCE3 1 0.0000 0.0000
3369 c3-p3-f 39.7 97.80 SOURCE2 1 0.0000 0.0000
3370 c3-p3-hp 27.5 97.66 SOURCE3 9 0.2559 0.4096
3371 c3-p3-n 38.8 101.77 SOURCE3 12 2.2839 2.4449
3372 c3-p3-n2 39.9 96.55 SOURCE3 2 0.0000 0.0000
3373 c3-p3-n3 39.3 101.18 SOURCE3 10 1.7890 2.2338
3374 c3-p3-n4 38.6 96.94 SOURCE3 6 0.4540 0.4815
3375 c3-p3-na 39.2 100.17 SOURCE3 4 0.0554 0.0554
3376 c3-p3-nh 38.6 104.50 SOURCE3 2 0.0000 0.0000
3377 c3-p3-no 39.0 96.98 SOURCE3 2 0.0000 0.0000
3378 c3-p3-o 39.3 111.67 SOURCE3 28 3.9148 5.3387
3379 c3-p3-oh 40.6 98.21 SOURCE3 2 0.0000 0.0000
3380 c3-p3-os 40.2 99.53 SOURCE3 3 1.6667 1.7678
3381 c3-p3-p3 45.8 100.31 SOURCE3 18 2.0337 2.1836
3382 c3-p3-p5 45.6 100.90 SOURCE3 10 2.6003 2.7070
3383 c3-p3-s4 37.9 98.88 SOURCE3 8 5.3873 6.2235
3384 c3-p3-s6 37.6 101.18 SOURCE3 12 5.5239 6.4536
3385 c3-p3-sh 37.4 98.71 SOURCE3 2 0.0000 0.0000
3386 c3-p3-ss 37.4 99.37 SOURCE3 2 0.0000 0.0000
3387 ca-p3-ca 37.9 99.86 SOURCE3 1 0.0000 0.0000
3388 ca-p3-hp 27.7 97.50 SOURCE3 2 0.0000 0.0000
3389 cl-p3-cl 33.9 102.82 SOURCE3 1 0.0000 0.0000
3390 cl-p3-f 37.0 99.20 SOURCE2 1 0.0000 0.0000
3391 cl-p3-hp 25.7 96.30 SOURCE3 3 0.5848 0.6203
3392 cx-p3-hp 27.5 95.20 SOURCE2 1 0.0000 0.0000
3393 f -p3-f 43.1 97.40 SOURCE2 8 1.3750 1.6636
3394 f -p3-hp 30.6 96.41 SOURCE3 2 0.0000 0.0000
3395 f -p3-n3 41.9 100.60 SOURCE2 1 0.0000 0.0000
3396 f -p3-os 42.4 102.20 SOURCE2 1 0.0000 0.0000
3397 f -p3-p3 47.1 97.20 SOURCE2 1 0.0000 0.0000
3398 hp-p3-hp 22.0 95.52 SOURCE3 44 1.2944 2.4200
3399 hp-p3-i 23.4 96.19 SOURCE3 4 0.6454 0.6454
3400 hp-p3-n 29.5 95.15 SOURCE3 2 0.0000 0.0000
3401 hp-p3-n2 29.1 98.28 SOURCE3 10 1.6390 1.8860
3402 hp-p3-n3 30.1 94.46 SOURCE3 2 0.0000 0.0000
3403 hp-p3-n4 28.3 93.21 SOURCE3 2 0.0000 0.0000
3404 hp-p3-na 29.2 97.27 SOURCE3 12 0.7938 0.9318
3405 hp-p3-nh 30.2 94.10 SOURCE3 2 0.0000 0.0000
3406 hp-p3-no 28.8 93.06 SOURCE3 2 0.0000 0.0000
3407 hp-p3-o 32.0 101.02 SOURCE3 2 0.0000 0.0000
3408 hp-p3-oh 30.7 95.95 SOURCE3 2 0.0000 0.0000
3409 hp-p3-os 30.4 97.35 SOURCE3 6 2.6706 2.8326
3410 hp-p3-p2 32.4 99.11 SOURCE3 16 2.7761 4.3022
3411 hp-p3-p3 32.1 95.52 SOURCE3 4 0.0844 0.0844
3412 hp-p3-p4 32.0 95.95 SOURCE3 6 0.0461 0.0489
3413 hp-p3-p5 32.1 95.54 SOURCE3 2 0.0000 0.0000
3414 hp-p3-s4 26.9 95.49 SOURCE3 2 0.0000 0.0000
3415 hp-p3-s6 27.4 92.95 SOURCE3 2 0.0000 0.0000
3416 hp-p3-sh 26.5 94.21 SOURCE3 2 0.0000 0.0000
3417 hp-p3-ss 26.6 94.61 SOURCE3 2 0.0000 0.0000
3418 i -p3-i 36.6 105.25 SOURCE3 1 0.0000 0.0000
3419 n -p3-n 40.0 104.58 SOURCE0 1
3420 n -p3-o 42.8 104.99 SOURCE3 4 0.0000 0.0000
3421 n2-p3-n2 40.4 103.46 SOURCE3 1 0.0000 0.0000
3422 n3-p3-n3 39.3 113.80 SOURCE3 1 0.0000 0.0000
3423 n3-p3-o 43.0 107.10 SOURCE3 4 0.0000 0.0000
3424 n3-p3-oh 43.1 98.36 SOURCE0 1
3425 n4-p3-n4 38.5 100.53 SOURCE3 1 0.0000 0.0000
3426 na-p3-na 39.9 106.22 SOURCE0 1
3427 nh-p3-nh 40.1 109.11 SOURCE3 1 0.0000 0.0000
3428 no-p3-no 39.6 98.33 SOURCE3 1 0.0000 0.0000
3429 o -p3-o 43.8 122.18 SOURCE3 2 7.8556 7.8556
3430 o -p3-p3 45.1 116.74 SOURCE3 14 0.5266 0.7525
3431 o -p3-p5 47.0 107.62 SOURCE3 4 0.0000 0.0000
3432 o -p3-s4 38.6 110.70 SOURCE3 4 0.7259 0.7259
3433 o -p3-s6 39.5 106.66 SOURCE3 6 3.2072 3.4017
3434 oh-p3-oh 42.8 104.48 SOURCE3 1 0.0000 0.0000
3435 os-p3-os 42.1 106.65 SOURCE3 1 0.0000 0.0000
3436 p2-p3-p2 59.1 103.58 SOURCE3 1 0.0000 0.0000
3437 p3-p3-p3 57.0 105.31 SOURCE3 4 3.1059 3.5864
3438 p4-p3-p4 58.7 99.09 SOURCE0 1
3439 p5-p3-p5 58.8 99.10 SOURCE3 1 0.0000 0.0000
3440 s -p3-s 34.1 131.32 SOURCE0 1
3441 s4-p3-s4 39.1 98.26 SOURCE3 1 0.0000 0.0000
3442 s6-p3-s6 39.4 97.78 SOURCE3 1 0.0000 0.0000
3443 sh-p3-sh 36.6 107.58 SOURCE3 1 0.0000 0.0000
3444 ss-p3-ss 36.5 109.24 SOURCE3 1 0.0000 0.0000
3445 br-p4-br 41.1 110.41 SOURCE0 1
3446 br-p4-o 37.8 124.80 SOURCE0 1
3447 c2-p4-c2 37.1 104.21 SOURCE0 1
3448 c2-p4-hp 27.7 99.50 SOURCE3 2 0.0000 0.0000
3449 c2-p4-o 39.4 113.59 SOURCE0 1
3450 c3-p4-c3 37.2 102.55 SOURCE3 4 0.0192 0.0192
3451 c3-p4-n 39.0 103.26 SOURCE3 1 0.0000 0.0000
3452 c3-p4-n2 39.1 103.17 SOURCE0 1
3453 c3-p4-n3 39.5 102.37 SOURCE3 1 0.0000 0.0000
3454 c3-p4-n4 37.5 99.57 SOURCE3 1 0.0000 0.0000
3455 c3-p4-na 37.9 117.67 SOURCE3 5 18.6523 19.0404
3456 c3-p4-nh 39.3 102.79 SOURCE3 1 0.0000 0.0000
3457 c3-p4-no 38.2 99.80 SOURCE3 3 0.2028 0.2151
3458 c3-p4-o 38.8 116.44 SOURCE3 25 1.6284 2.6494
3459 c3-p4-oh 41.0 98.56 SOURCE3 2 0.4558 0.4558
3460 c3-p4-os 41.2 98.01 SOURCE3 2 0.0931 0.0931
3461 c3-p4-p2 44.4 109.27 SOURCE0 1
3462 c3-p4-p3 45.1 103.53 SOURCE3 1 0.0000 0.0000
3463 c3-p4-p4 48.1 102.12 SOURCE0 1
3464 c3-p4-p5 44.6 104.15 SOURCE0 1
3465 c3-p4-sh 37.4 100.17 SOURCE3 2 0.0815 0.0815
3466 c3-p4-ss 37.4 101.19 SOURCE0 1
3467 ca-p4-ca 36.8 107.77 SOURCE0 1
3468 ca-p4-o 40.0 111.64 SOURCE0 1
3469 cl-p4-cl 33.8 103.51 SOURCE3 1 0.0000 0.0000
3470 cl-p4-o 36.0 116.53 SOURCE3 2 0.0000 0.0000
3471 hp-p4-hp 22.6 99.21 SOURCE3 4 5.1252 6.4572
3472 hp-p4-o 31.4 109.35 SOURCE3 6 9.0789 10.8284
3473 hp-p4-p3 31.4 98.96 SOURCE3 4 0.0000 0.0000
3474 hp-p4-s 24.3 110.24 SOURCE3 4 4.1081 4.1081
3475 i -p4-i 38.5 113.22 SOURCE3 2 6.7916 6.7916
3476 i -p4-o 37.7 110.22 SOURCE3 4 9.7726 9.7726
3477 n -p4-o 41.0 117.99 SOURCE3 1 0.0000 0.0000
3478 n2-p4-n2 41.5 102.54 SOURCE0 1
3479 n2-p4-o 40.8 120.28 SOURCE0 1
3480 n3-p4-o 42.5 113.27 SOURCE3 1 0.0000 0.0000
3481 n4-p4-o 39.6 107.61 SOURCE3 1 0.0000 0.0000
3482 na-p4-o 45.2 110.60 SOURCE3 5 1.1626 1.3133
3483 nh-p4-nh 43.5 95.30 SOURCE3 1 0.0000 0.0000
3484 nh-p4-o 41.9 115.86 SOURCE3 3 3.0841 3.2712
3485 no-p4-o 39.4 114.69 SOURCE3 3 0.1008 0.1070
3486 o -p4-o 45.1 117.22 SOURCE3 6 2.7792 2.7792
3487 o -p4-oh 42.9 117.39 SOURCE3 4 0.9528 1.0083
3488 o -p4-os 43.1 116.67 SOURCE3 4 0.6527 0.6923
3489 o -p4-p2 44.9 121.35 SOURCE0 1
3490 o -p4-p3 45.6 114.00 SOURCE3 3 0.6282 0.6663
3491 o -p4-p4 48.8 116.43 SOURCE0 1
3492 o -p4-p5 46.0 109.76 SOURCE0 1
3493 o -p4-s 37.3 112.78 SOURCE3 2 0.0000 0.0000
3494 o -p4-s4 35.8 112.19 SOURCE0 1
3495 o -p4-s6 35.2 113.89 SOURCE0 1
3496 o -p4-sh 37.0 118.09 SOURCE0 1
3497 o -p4-ss 37.5 116.14 SOURCE3 4 0.9499 1.0636
3498 oh-p4-oh 45.7 95.71 SOURCE3 1 0.0000 0.0000
3499 os-p4-os 44.7 100.34 SOURCE3 1 0.0000 0.0000
3500 p2-p4-p2 56.5 110.71 SOURCE0 1
3501 p3-p4-p3 54.5 114.98 SOURCE3 1 0.0000 0.0000
3502 p4-p4-p4 61.4 107.38 SOURCE0 1
3503 p5-p4-p5 55.8 107.78 SOURCE0 1
3504 s -p4-s 36.5 106.30 SOURCE3 2 25.0119 25.0119
3505 s4-p4-s4 36.6 96.24 SOURCE0 1
3506 s6-p4-s6 35.2 102.36 SOURCE0 1
3507 sh-p4-sh 38.5 98.81 SOURCE3 1 0.0000 0.0000
3508 ss-p4-ss 37.6 104.41 SOURCE3 1 0.0000 0.0000
3509 br-p5-br 42.0 103.38 SOURCE3 1 0.0000 0.0000
3510 br-p5-o 39.0 114.65 SOURCE3 3 1.0286 1.0910
3511 br-p5-oh 40.9 102.92 SOURCE3 4 0.5468 0.5468
3512 c -p5-c 36.2 104.16 SOURCE0 1
3513 c -p5-o 38.7 113.88 SOURCE0 1
3514 c -p5-oh 39.9 102.12 SOURCE0 1
3515 c1-p5-c1 38.8 102.89 SOURCE3 1 0.0000 0.0000
3516 c1-p5-o 40.3 115.77 SOURCE3 2 0.0000 0.0000
3517 c1-p5-oh 41.4 102.79 SOURCE3 2 0.0000 0.0000
3518 c2-p5-c2 36.8 106.56 SOURCE0 1
3519 c2-p5-o 39.4 114.81 SOURCE0 1
3520 c2-p5-oh 40.7 101.69 SOURCE0 1
3521 c2-p5-os 40.6 103.34 SOURCE0 1
3522 c3-p5-c3 37.0 106.23 SOURCE3 14 2.4917 2.6389
3523 c3-p5-hp 26.9 104.49 SOURCE3 1 0.0000 0.0000
3524 c3-p5-n3 40.0 102.76 SOURCE3 1 0.0000 0.0000
3525 c3-p5-o 39.9 112.50 SOURCE3 23 4.1385 4.4203
3526 c3-p5-oh 40.8 101.56 SOURCE3 17 1.4803 2.1803
3527 c3-p5-os 40.6 103.83 SOURCE3 4 2.0564 2.3806
3528 c3-p5-p4 44.3 106.27 SOURCE0 1
3529 c3-p5-s 37.5 113.40 SOURCE3 4 1.7378 2.0067
3530 c3-p5-ss 37.0 103.76 SOURCE3 1 0.0000 0.0000
3531 ca-p5-ca 37.1 107.53 SOURCE0 1
3532 ca-p5-o 39.9 113.98 SOURCE0 1
3533 ca-p5-oh 41.0 101.77 SOURCE0 1
3534 ca-p5-os 40.9 103.75 SOURCE0 1
3535 cl-p5-cl 33.8 103.70 SOURCE2 1 0.0000 0.0000
3536 cl-p5-o 36.3 115.32 SOURCE3 2 0.0000 0.0000
3537 cl-p5-oh 37.9 102.44 SOURCE3 2 0.0000 0.0000
3538 f -p5-f 42.5 99.96 SOURCE2 4 0.7600 0.9197
3539 f -p5-o 42.3 116.75 SOURCE3 2 0.0000 0.0000
3540 f -p5-oh 43.3 101.98 SOURCE3 2 0.0000 0.0000
3541 f -p5-s 38.1 117.40 SOURCE2 1 0.0000 0.0000
3542 ho-p5-os 7.9 102.31 SOURCE0 1
3543 hp-p5-hp 21.4 101.09 SOURCE3 4 1.1290 1.3036
3544 hp-p5-o 30.2 116.58 SOURCE3 7 1.0523 1.3282
3545 hp-p5-oh 30.6 101.45 SOURCE3 5 0.7264 0.9084
3546 hp-p5-s 26.0 119.20 SOURCE2 1 0.0000 0.0000
3547 i -p5-i 35.9 107.17 SOURCE3 1 0.0000 0.0000
3548 i -p5-o 33.0 115.93 SOURCE3 3 0.0392 0.0415
3549 i -p5-oh 35.4 102.26 SOURCE3 4 1.9577 1.9577
3550 n -p5-n 41.7 103.09 SOURCE3 1 0.0000 0.0000
3551 n -p5-o 42.1 115.26 SOURCE3 4 1.4228 1.6532
3552 n -p5-oh 43.1 102.44 SOURCE3 4 0.0999 0.0999
3553 n -p5-os 43.8 100.48 SOURCE3 2 0.0000 0.0000
3554 n2-p5-n2 44.0 106.34 SOURCE0 1
3555 n2-p5-o 44.3 113.53 SOURCE0 1
3556 n2-p5-oh 44.7 102.40 SOURCE0 1
3557 n3-p5-n3 43.8 99.11 SOURCE3 1 0.0000 0.0000
3558 n3-p5-o 43.2 113.54 SOURCE3 7 5.0248 5.6747
3559 n3-p5-oh 43.4 104.18 SOURCE3 6 0.4123 0.4373
3560 n3-p5-os 44.9 98.88 SOURCE3 2 0.0000 0.0000
3561 n4-p5-n4 39.2 102.20 SOURCE3 1 0.0000 0.0000
3562 n4-p5-o 41.1 109.78 SOURCE3 5 2.6856 2.7519
3563 n4-p5-oh 42.2 98.48 SOURCE3 6 0.3869 0.4104
3564 n4-p5-os 43.3 94.55 SOURCE3 2 0.0000 0.0000
3565 na-p5-na 40.6 108.57 SOURCE3 1 0.0000 0.0000
3566 na-p5-o 42.4 113.43 SOURCE3 11 0.7963 0.8968
3567 na-p5-oh 43.1 102.07 SOURCE3 16 1.2552 1.4144
3568 na-p5-os 43.2 103.06 SOURCE3 4 0.7463 0.7463
3569 nh-p5-nh 43.5 99.51 SOURCE3 1 0.0000 0.0000
3570 nh-p5-o 42.1 118.91 SOURCE3 3 1.2480 1.3237
3571 nh-p5-oh 43.4 103.81 SOURCE3 2 0.0000 0.0000
3572 nh-p5-os 44.4 100.51 SOURCE3 2 0.0000 0.0000
3573 no-p5-no 40.4 95.68 SOURCE3 1 0.0000 0.0000
3574 no-p5-o 40.5 112.75 SOURCE3 4 3.3675 3.3684
3575 no-p5-oh 41.6 101.35 SOURCE3 2 0.0000 0.0000
3576 no-p5-os 41.7 101.70 SOURCE3 4 0.0565 0.0565
3577 o -p5-o 46.0 115.80 SOURCE3 17 4.6921 5.7902
3578 o -p5-oh 43.8 115.03 SOURCE3 86 3.5330 4.9414
3579 o -p5-os 44.0 116.09 SOURCE3 35 2.3321 3.2062
3580 o -p5-p2 46.2 114.60 SOURCE0 1
3581 o -p5-p3 45.4 115.48 SOURCE3 9 1.7451 2.1084
3582 o -p5-p4 45.1 114.66 SOURCE0 1
3583 o -p5-p5 49.1 113.44 SOURCE0 1
3584 o -p5-s 40.5 116.94 SOURCE3 3 2.7818 2.9506
3585 o -p5-s4 39.6 110.23 SOURCE0 1
3586 o -p5-s6 39.3 111.75 SOURCE0 1
3587 o -p5-sh 38.1 114.56 SOURCE3 3 1.6636 1.7645
3588 o -p5-ss 38.0 112.46 SOURCE3 6 2.2289 2.7392
3589 oh-p5-oh 44.6 102.45 SOURCE3 39 1.8849 2.4223
3590 oh-p5-os 44.9 102.37 SOURCE3 8 1.0873 1.5063
3591 oh-p5-p2 48.2 103.53 SOURCE0 1
3592 oh-p5-p3 47.5 103.83 SOURCE3 13 0.4174 0.4303
3593 oh-p5-p4 47.6 101.79 SOURCE0 1
3594 oh-p5-p5 51.4 100.45 SOURCE0 1
3595 oh-p5-s 42.2 102.88 SOURCE3 3 1.5127 1.6044
3596 oh-p5-s4 40.3 103.24 SOURCE0 1
3597 oh-p5-s6 40.7 101.48 SOURCE0 1
3598 oh-p5-sh 40.0 101.41 SOURCE3 2 0.0000 0.0000
3599 oh-p5-ss 39.0 104.33 SOURCE3 6 1.8962 2.0112
3600 os-p5-os 45.2 102.46 SOURCE3 16 2.7156 3.4477
3601 os-p5-p3 47.7 103.67 SOURCE3 2 0.0000 0.0000
3602 os-p5-p5 50.6 104.48 SOURCE0 1
3603 os-p5-s4 40.6 102.52 SOURCE0 1
3604 os-p5-s6 40.7 101.89 SOURCE0 1
3605 os-p5-sh 39.5 104.59 SOURCE3 2 0.0000 0.0000
3606 os-p5-ss 39.9 100.24 SOURCE3 3 5.9143 6.2730
3607 p2-p5-p2 57.4 107.14 SOURCE0 1
3608 p3-p5-p3 57.0 105.23 SOURCE3 3 4.8106 5.1024
3609 p4-p5-p4 57.4 101.62 SOURCE0 1
3610 p5-p5-p5 59.4 112.72 SOURCE0 1
3611 s -p5-s 39.4 114.13 SOURCE3 1 0.0000 0.0000
3612 s6-p5-s6 38.6 105.18 SOURCE0 1
3613 sh-p5-sh 38.0 104.56 SOURCE3 1 0.0000 0.0000
3614 sh-p5-ss 37.3 107.13 SOURCE0 1
3615 ss-p5-ss 36.6 109.61 SOURCE3 1 0.0000 0.0000
3616 cd-pc-n 42.8 90.80 SOURCE3 3 2.2084 2.3423
3617 cc-pd-n 42.8 90.80 SOURCE3 3 same as cd-pc-n
3618 cd-pc-na 43.0 90.18 SOURCE3 81 2.4347 2.7619
3619 cc-pd-na 43.0 90.18 SOURCE3 81 same as cd-pc-na
3620 c -pe-c2 38.6 97.30 SOURCE3 3 0.0316 0.0335
3621 c -pf-c2 38.6 97.30 SOURCE3 3 same as c -pe-c2
3622 c2-pe-ca 38.8 101.44 SOURCE3 3 0.6764 0.7177
3623 c2-pf-ca 38.8 101.44 SOURCE3 3 same as c2-pe-ca
3624 c2-pe-ce 38.7 103.01 SOURCE3 4 1.4470 1.4470
3625 c2-pf-cf 38.7 103.01 SOURCE3 4 same as c2-pe-ce
3626 c2-pe-cg 40.8 104.03 SOURCE3 3 3.6524 3.8740
3627 c2-pf-ch 40.8 104.03 SOURCE3 3 same as c2-pe-cg
3628 c2-pe-n2 44.9 94.14 SOURCE0 1
3629 c2-pf-n2 44.9 94.14 SOURCE0 1 same as c2-pe-n2
3630 c2-pe-ne 41.8 98.70 SOURCE3 12 3.8876 5.3383
3631 c2-pf-nf 41.8 98.70 SOURCE3 12 same as c2-pe-ne
3632 c2-pe-o 41.1 115.16 SOURCE3 2 0.0149 0.0149
3633 c2-pf-o 41.1 115.16 SOURCE3 2 same as c2-pe-o
3634 c2-pe-p2 50.9 107.82 SOURCE0 1
3635 c2-pf-p2 50.9 107.82 SOURCE0 1 same as c2-pe-p2
3636 c2-pe-pe 48.2 102.99 SOURCE3 9 7.0590 8.2860
3637 c2-pf-pf 48.2 102.99 SOURCE3 9 same as c2-pe-pe
3638 c2-pe-px 51.1 97.37 SOURCE3 4 0.5674 0.6655
3639 c2-pf-px 51.1 97.37 SOURCE3 4 same as c2-pe-px
3640 c2-pe-py 50.9 96.71 SOURCE3 4 0.9336 1.2755
3641 c2-pf-py 50.9 96.71 SOURCE3 4 same as c2-pe-py
3642 c2-pe-s 41.1 111.16 SOURCE3 2 0.0000 0.0000
3643 c2-pf-s 41.1 111.16 SOURCE3 2 same as c2-pe-s
3644 c2-pe-sx 38.5 95.11 SOURCE3 4 0.2597 0.2676
3645 c2-pf-sx 38.5 95.11 SOURCE3 4 same as c2-pe-sx
3646 c2-pe-sy 37.8 95.56 SOURCE3 2 0.0462 0.0462
3647 c2-pf-sy 37.8 95.56 SOURCE3 2 same as c2-pe-sy
3648 ca-pe-n2 41.0 102.03 SOURCE3 1 0.0000 0.0000
3649 ca-pf-n2 41.0 102.03 SOURCE3 1 same as ca-pe-n2
3650 ca-pe-o 40.4 106.88 SOURCE3 2 0.0018 0.0018
3651 ca-pf-o 40.4 106.88 SOURCE3 2 same as ca-pe-o
3652 ca-pe-p2 51.0 100.79 SOURCE3 1 0.0000 0.0000
3653 ca-pf-p2 51.0 100.79 SOURCE3 1 same as ca-pe-p2
3654 ca-pe-pf 48.4 99.70 SOURCE3 2 0.0000 0.0000
3655 ca-pf-pe 48.4 99.70 SOURCE3 2 0.0000 0.0000
3656 ca-pe-s 40.1 107.93 SOURCE3 1 0.0000 0.0000
3657 ca-pf-s 40.1 107.93 SOURCE3 1 same as ca-pe-s
3658 ce-pe-n2 41.4 100.55 SOURCE3 1 0.0000 0.0000
3659 cf-pf-n2 41.4 100.55 SOURCE3 1 same as ce-pe-n2
3660 ce-pe-o 40.5 107.44 SOURCE3 1 0.0000 0.0000
3661 cf-pf-o 40.5 107.44 SOURCE3 1 same as ce-pe-o
3662 ce-pe-p2 51.4 99.56 SOURCE3 1 0.0000 0.0000
3663 cf-pf-p2 51.4 99.56 SOURCE3 1 same as ce-pe-p2
3664 ce-pe-s 40.7 105.54 SOURCE3 1 0.0000 0.0000
3665 cf-pf-s 40.7 105.54 SOURCE3 1 same as ce-pe-s
3666 cg-pe-n2 44.3 101.79 SOURCE3 1 0.0000 0.0000
3667 ch-pf-n2 44.3 101.79 SOURCE3 1 same as cg-pe-n2
3668 cg-pe-o 43.6 107.62 SOURCE3 1 0.0000 0.0000
3669 ch-pf-o 43.6 107.62 SOURCE3 1 same as cg-pe-o
3670 cg-pe-p2 52.5 104.68 SOURCE3 2 5.1435 5.1435
3671 ch-pf-p2 52.5 104.68 SOURCE3 2 same as cg-pe-p2
3672 cg-pe-s 42.3 108.60 SOURCE3 4 2.6981 2.6981
3673 ch-pf-s 42.3 108.60 SOURCE3 4 same as cg-pe-s
3674 n2-pe-n2 45.3 108.14 SOURCE0 1
3675 n2-pf-n2 45.3 108.14 SOURCE0 1 same as n2-pe-n2
3676 n2-pe-ne 42.9 106.80 SOURCE3 6 3.8963 4.5981
3677 n2-pf-nf 42.9 106.80 SOURCE3 6 same as n2-pe-ne
3678 n2-pe-o 44.3 115.39 SOURCE3 1 0.0000 0.0000
3679 n2-pf-o 44.3 115.39 SOURCE3 1 same as n2-pe-o
3680 n2-pe-p2 52.9 111.60 SOURCE0 1
3681 n2-pf-p2 52.9 111.60 SOURCE0 1 same as n2-pe-p2
3682 n2-pe-pe 48.7 109.40 SOURCE3 1 0.0000 0.0000
3683 n2-pf-pf 48.7 109.40 SOURCE3 1 same as n2-pe-pe
3684 n2-pe-px 50.3 110.30 SOURCE3 3 5.7085 6.0548
3685 n2-pf-px 50.3 110.30 SOURCE3 3 same as n2-pe-px
3686 n2-pe-py 54.1 93.68 SOURCE3 1 0.0000 0.0000
3687 n2-pf-py 54.1 93.68 SOURCE3 1 same as n2-pe-py
3688 n2-pe-s 42.9 114.84 SOURCE3 3 3.4424 3.6512
3689 n2-pf-s 42.9 114.84 SOURCE3 3 same as n2-pe-s
3690 n2-pe-sx 39.4 97.83 SOURCE3 1 0.0000 0.0000
3691 n2-pf-sx 39.4 97.83 SOURCE3 1 same as n2-pe-sx
3692 n2-pe-sy 38.6 98.14 SOURCE3 1 0.0000 0.0000
3693 n2-pf-sy 38.6 98.14 SOURCE3 1 same as n2-pe-sy
3694 ne-pe-o 42.7 110.24 SOURCE3 3 3.3676 3.8478
3695 nf-pf-o 42.7 110.24 SOURCE3 3 same as ne-pe-o
3696 ne-pe-p2 52.8 104.48 SOURCE3 2 7.1207 7.1207
3697 nf-pf-p2 52.8 104.48 SOURCE3 2 same as ne-pe-p2
3698 ne-pe-s 42.2 109.19 SOURCE3 5 2.9509 3.6708
3699 nf-pf-s 42.2 109.19 SOURCE3 5 same as ne-pe-s
3700 o -pe-o 44.0 119.96 SOURCE3 1 0.0000 0.0000
3701 o -pf-o 44.0 119.96 SOURCE3 1 same as o -pe-o
3702 o -pe-p2 52.7 114.23 SOURCE3 1 0.0000 0.0000
3703 o -pf-p2 52.7 114.23 SOURCE3 1 same as o -pe-p2
3704 o -pe-pe 42.5 145.96 SOURCE3 1 0.0000 0.0000
3705 o -pf-pf 42.5 145.96 SOURCE3 1 same as o -pe-pe
3706 o -pe-px 52.1 104.37 SOURCE3 1 0.0000 0.0000
3707 o -pf-px 52.1 104.37 SOURCE3 1 same as o -pe-px
3708 o -pe-py 51.6 104.49 SOURCE3 1 0.0000 0.0000
3709 o -pf-py 51.6 104.49 SOURCE3 1 same as o -pe-py
3710 o -pe-s 42.9 117.42 SOURCE3 2 0.0426 0.0426
3711 o -pf-s 42.9 117.42 SOURCE3 2 same as o -pe-s
3712 o -pe-sx 38.0 106.59 SOURCE3 1 0.0000 0.0000
3713 o -pf-sx 38.0 106.59 SOURCE3 1 same as o -pe-sx
3714 o -pe-sy 37.6 105.04 SOURCE3 1 0.0000 0.0000
3715 o -pf-sy 37.6 105.04 SOURCE3 1 same as o -pe-sy
3716 p2-pe-pe 65.6 98.24 SOURCE3 1 0.0000 0.0000
3717 p2-pf-pf 65.6 98.24 SOURCE3 1 same as p2-pe-pe
3718 p2-pe-px 64.1 108.28 SOURCE3 2 6.2959 6.2959
3719 p2-pf-px 64.1 108.28 SOURCE3 2 same as p2-pe-px
3720 p2-pe-py 63.0 110.87 SOURCE3 3 7.6976 8.1645
3721 p2-pf-py 63.0 110.87 SOURCE3 3 same as p2-pe-py
3722 p2-pe-s 53.4 111.28 SOURCE3 1 0.0000 0.0000
3723 p2-pf-s 53.4 111.28 SOURCE3 1 same as p2-pe-s
3724 p2-pe-sx 51.3 95.73 SOURCE3 1 0.0000 0.0000
3725 p2-pf-sx 51.3 95.73 SOURCE3 1 same as p2-pe-sx
3726 p2-pe-sy 50.5 95.95 SOURCE3 1 0.0000 0.0000
3727 p2-pf-sy 50.5 95.95 SOURCE3 1 same as p2-pe-sy
3728 pe-pe-s 50.4 107.91 SOURCE3 2 1.5577 1.5577
3729 pf-pf-s 50.4 107.91 SOURCE3 2 same as pe-pe-s
3730 px-pe-s 52.0 107.62 SOURCE3 2 3.7266 3.7266
3731 px-pf-s 52.0 107.62 SOURCE3 2 same as px-pe-s
3732 py-pe-s 51.4 108.73 SOURCE3 3 5.0158 5.3201
3733 py-pf-s 51.4 108.73 SOURCE3 3 same as py-pe-s
3734 s -pe-s 34.4 178.44 SOURCE3 1 0.0000 0.0000
3735 s -pf-s 34.4 178.44 SOURCE3 1 same as s -pe-s
3736 s -pe-sx 38.7 108.32 SOURCE3 2 3.0318 3.0318
3737 s -pf-sx 38.7 108.32 SOURCE3 2 same as s -pe-sx
3738 s -pe-sy 38.4 106.93 SOURCE3 1 0.0000 0.0000
3739 s -pf-sy 38.4 106.93 SOURCE3 1 same as s -pe-sy
3740 c -px-c3 36.7 101.72 SOURCE3 1 0.0000 0.0000
3741 c -px-o 38.0 114.47 SOURCE3 1 0.0000 0.0000
3742 c3-px-ca 37.0 104.79 SOURCE3 1 0.0000 0.0000
3743 c3-px-ce 37.0 104.86 SOURCE3 4 0.5282 0.6354
3744 c3-px-cf 37.0 104.86 SOURCE3 4 same as c3-px-ce
3745 c3-px-ne 39.5 102.46 SOURCE3 7 1.2108 1.8685
3746 c3-px-nf 39.5 102.46 SOURCE3 7 same as c3-px-ne
3747 c3-px-o 39.4 113.68 SOURCE3 28 3.8637 4.8990
3748 c3-px-pe 47.8 105.73 SOURCE3 10 3.6317 4.4059
3749 c3-px-pf 47.8 105.73 SOURCE3 10 same as c3-px-pe
3750 c3-px-py 45.5 103.11 SOURCE3 3 0.8183 0.8680
3751 c3-px-sx 36.1 99.55 SOURCE3 1 0.0000 0.0000
3752 c3-px-sy 35.3 103.41 SOURCE3 1 0.0000 0.0000
3753 ca-px-ca 37.1 104.15 SOURCE3 2 3.6168 3.6168
3754 ca-px-o 40.5 107.50 SOURCE3 5 5.5918 5.7355
3755 ce-px-ce 37.1 104.21 SOURCE3 1 0.0000 0.0000
3756 cf-px-cf 37.1 104.21 SOURCE3 1 same as ce-px-ce
3757 ce-px-o 39.4 113.79 SOURCE3 6 0.3605 0.3877
3758 cf-px-o 39.4 113.79 SOURCE3 6 same as ce-px-o
3759 ne-px-ne 41.9 103.22 SOURCE3 2 0.6807 0.6807
3760 nf-px-nf 41.9 103.22 SOURCE3 2 same as ne-px-ne
3761 ne-px-o 42.3 114.13 SOURCE3 11 6.5928 8.9737
3762 nf-px-o 42.3 114.13 SOURCE3 11 same as ne-px-o
3763 o -px-pe 49.4 116.50 SOURCE3 12 5.9082 8.2925
3764 o -px-pf 49.4 116.50 SOURCE3 12 same as o -px-pe
3765 o -px-py 45.9 114.20 SOURCE3 5 1.2921 1.7165
3766 o -px-sx 35.8 112.81 SOURCE3 3 0.8296 0.8799
3767 o -px-sy 35.6 113.54 SOURCE3 3 0.4723 0.5010
3768 pe-px-pe 61.4 110.71 SOURCE3 1 0.0000 0.0000
3769 pf-px-pf 61.4 110.71 SOURCE3 1 same as pe-px-pe
3770 py-px-py 56.7 107.78 SOURCE3 1 0.0000 0.0000
3771 sx-px-sx 36.8 96.24 SOURCE3 1 0.0000 0.0000
3772 sy-px-sy 35.5 102.36 SOURCE3 1 0.0000 0.0000
3773 c -py-c 36.2 104.20 SOURCE3 1 0.0000 0.0000
3774 c -py-c3 35.7 110.36 SOURCE3 1 0.0000 0.0000
3775 c -py-o 38.5 115.25 SOURCE3 6 1.8195 2.6519
3776 c -py-oh 40.0 102.14 SOURCE3 6 1.0044 1.0654
3777 c -py-os 41.3 95.74 SOURCE3 3 8.5794 9.0999
3778 c3-py-n4 37.3 103.83 SOURCE3 4 0.0000 0.0000
3779 c3-py-na 38.8 106.89 SOURCE3 2 0.0000 0.0000
3780 c3-py-o 38.9 117.87 SOURCE3 13 2.2138 2.3554
3781 c3-py-oh 41.2 100.16 SOURCE3 2 0.0000 0.0000
3782 c3-py-os 40.2 105.39 SOURCE3 1 0.0000 0.0000
3783 c3-py-px 44.9 106.27 SOURCE3 2 0.0000 0.0000
3784 c3-py-py 43.5 113.97 SOURCE3 10 1.4783 1.6346
3785 c3-py-sx 34.7 106.36 SOURCE3 4 0.0000 0.0000
3786 ca-py-ca 37.0 107.55 SOURCE3 1 0.0000 0.0000
3787 ca-py-o 39.8 113.98 SOURCE3 3 0.5006 0.5309
3788 ca-py-oh 41.1 101.78 SOURCE3 2 0.0000 0.0000
3789 ca-py-os 40.7 103.75 SOURCE3 2 0.0000 0.0000
3790 ce-py-ce 37.3 106.54 SOURCE3 1 0.0000 0.0000
3791 cf-py-cf 37.3 106.54 SOURCE3 1 same as ce-py-ce
3792 ce-py-o 40.2 112.16 SOURCE3 5 3.1814 3.2594
3793 cf-py-o 40.2 112.16 SOURCE3 5 same as ce-py-o
3794 ce-py-oh 40.6 104.77 SOURCE3 6 2.0602 2.1852
3795 cf-py-oh 40.6 104.77 SOURCE3 6 same as ce-py-oh
3796 ce-py-os 40.8 103.34 SOURCE3 2 0.0000 0.0000
3797 cf-py-os 40.8 103.34 SOURCE3 2 same as ce-py-os
3798 n4-py-o 38.8 115.58 SOURCE3 4 0.0000 0.0000
3799 n4-py-py 63.2 55.10 SOURCE3 4 0.0000 0.0000
3800 na-py-o 40.8 122.40 SOURCE3 2 0.0000 0.0000
3801 na-py-py 67.7 50.88 SOURCE3 2 0.0000 0.0000
3802 ne-py-ne 40.9 106.29 SOURCE3 1 0.0000 0.0000
3803 nf-py-nf 40.9 106.29 SOURCE3 1 same as ne-py-ne
3804 ne-py-o 42.3 113.21 SOURCE3 15 3.5046 3.8894
3805 nf-py-o 42.3 113.21 SOURCE3 15 same as ne-py-o
3806 ne-py-oh 42.6 104.70 SOURCE3 26 2.5109 2.7513
3807 nf-py-oh 42.6 104.70 SOURCE3 26 same as ne-py-oh
3808 ne-py-os 43.3 101.33 SOURCE3 2 0.0000 0.0000
3809 nf-py-os 43.3 101.33 SOURCE3 2 same as ne-py-os
3810 o -py-oh 43.7 116.14 SOURCE3 79 1.6546 2.1455
3811 o -py-os 43.6 116.79 SOURCE3 17 1.1002 1.3534
3812 o -py-pe 49.5 114.56 SOURCE3 12 2.8971 3.6114
3813 o -py-pf 49.5 114.56 SOURCE3 12 same as o -py-pe
3814 o -py-px 46.5 111.37 SOURCE3 5 0.3464 0.3803
3815 o -py-py 45.0 120.43 SOURCE3 16 5.2423 6.0629
3816 o -py-sx 34.7 118.56 SOURCE3 7 6.2302 6.2976
3817 o -py-sy 37.0 111.71 SOURCE3 5 1.0701 1.1937
3818 oh-py-oh 45.1 101.78 SOURCE3 35 1.6164 2.2937
3819 oh-py-pe 51.0 104.84 SOURCE3 22 1.8517 2.0337
3820 oh-py-pf 51.0 104.84 SOURCE3 22 same as oh-py-pe
3821 oh-py-px 47.7 104.30 SOURCE3 8 1.0656 1.2772
3822 oh-py-py 48.9 100.45 SOURCE3 6 0.0000 0.0000
3823 oh-py-sx 37.4 100.94 SOURCE3 4 0.0000 0.0000
3824 oh-py-sy 38.5 101.47 SOURCE3 6 0.2348 0.2490
3825 os-py-os 45.1 101.25 SOURCE3 8 1.4909 2.0860
3826 os-py-py 47.9 104.48 SOURCE3 4 0.0000 0.0000
3827 os-py-sx 36.9 103.86 SOURCE3 2 0.0000 0.0000
3828 os-py-sy 38.4 102.12 SOURCE3 2 0.0000 0.0000
3829 pe-py-pe 61.8 107.14 SOURCE3 1 0.0000 0.0000
3830 pf-py-pf 61.8 107.14 SOURCE3 1 same as pe-py-pe
3831 py-py-py 55.8 112.70 SOURCE3 1 0.0000 0.0000
3832 py-py-sx 58.7 61.54 SOURCE3 4 0.0000 0.0000
3833 sy-py-sy 36.1 105.17 SOURCE3 1 0.0000 0.0000
3834 c1-s2-o 65.8 117.25 SOURCE3 1 0.0000 0.0000
3835 c2-s2-n2 68.7 110.84 SOURCE3 1 0.0000 0.0000
3836 c2-s2-o 66.2 114.70 SOURCE2 1 0.0000 0.0000
3837 cl-s2-n1 53.4 117.70 SOURCE2 1 0.0000 0.0000
3838 f -s2-n1 66.1 116.90 SOURCE2 1 0.0000 0.0000
3839 n2-s2-o 67.9 121.20 SOURCE2 2 0.8000 0.8000
3840 o -s2-o 68.0 116.17 SOURCE3 1 0.0000 0.0000
3841 o -s2-s 63.8 118.30 SOURCE2 1 0.0000 0.0000
3842 s -s2-s 63.5 115.04 SOURCE3 1 0.0000 0.0000
3843 br-s4-br 64.6 98.02 SOURCE0 1
3844 br-s4-c3 62.2 92.98 SOURCE3 1 0.0000 0.0000
3845 br-s4-o 59.2 112.07 SOURCE3 1 0.0000 0.0000
3846 c -s4-c 63.3 86.83 SOURCE0 1
3847 c -s4-c3 61.5 95.07 SOURCE0 1
3848 c -s4-o 64.0 106.17 SOURCE0 1
3849 c1-s4-c1 65.4 93.55 SOURCE3 1 0.0000 0.0000
3850 c1-s4-o 66.0 110.36 SOURCE3 2 0.0000 0.0000
3851 c2-s4-c2 62.0 102.29 SOURCE0 1
3852 c2-s4-c3 63.5 94.95 SOURCE0 1
3853 c2-s4-o 66.6 107.09 SOURCE0 1
3854 c3-s4-c3 62.1 96.82 SOURCE3 11 1.3798 1.5580
3855 c3-s4-ca 63.0 95.00 SOURCE0 1
3856 c3-s4-f 66.3 91.70 SOURCE3 1 0.0000 0.0000
3857 c3-s4-hs 46.5 90.60 SOURCE3 1 0.0000 0.0000
3858 c3-s4-i 52.9 90.53 SOURCE3 1 0.0000 0.0000
3859 c3-s4-n 64.3 96.07 SOURCE3 4 0.8172 1.0354
3860 c3-s4-n2 69.1 90.59 SOURCE0 1
3861 c3-s4-n3 65.2 94.49 SOURCE3 4 1.5239 1.5570
3862 c3-s4-n4 62.0 92.47 SOURCE3 1 0.0000 0.0000
3863 c3-s4-na 65.1 93.07 SOURCE3 10 1.5730 1.8813
3864 c3-s4-nh 64.5 97.08 SOURCE3 1 0.0000 0.0000
3865 c3-s4-no 62.5 89.53 SOURCE3 1 0.0000 0.0000
3866 c3-s4-o 65.6 106.21 SOURCE3 60 1.3147 2.0426
3867 c3-s4-oh 67.3 93.88 SOURCE3 1 0.0000 0.0000
3868 c3-s4-os 68.2 90.06 SOURCE3 4 0.3752 0.4484
3869 c3-s4-p2 76.4 94.37 SOURCE0 1
3870 c3-s4-p3 78.2 96.54 SOURCE3 4 1.1521 1.3634
3871 c3-s4-p4 73.7 97.40 SOURCE0 1
3872 c3-s4-p5 78.3 99.18 SOURCE0 1
3873 c3-s4-s 61.3 98.72 SOURCE3 2 0.0185 0.0185
3874 c3-s4-s4 64.3 89.50 SOURCE0 1
3875 c3-s4-s6 61.6 97.48 SOURCE0 1
3876 c3-s4-sh 60.7 94.66 SOURCE3 1 0.0000 0.0000
3877 c3-s4-ss 60.6 95.31 SOURCE3 3 1.3294 1.4101
3878 ca-s4-ca 63.3 95.21 SOURCE0 1
3879 ca-s4-o 66.0 106.63 SOURCE0 1
3880 cl-s4-cl 53.9 97.68 SOURCE3 1 0.0000 0.0000
3881 cl-s4-o 58.1 108.34 SOURCE3 2 0.0000 0.0000
3882 cx-s4-cx 86.7 48.80 SOURCE2 1 0.0000 0.0000
3883 cx-s4-o 64.1 110.00 SOURCE2 1 0.0000 0.0000
3884 f -s4-f 70.0 92.71 SOURCE2 3 0.1400 0.1490
3885 f -s4-o 70.1 106.81 SOURCE2 2 0.0100 0.0100
3886 f -s4-s 59.8 107.50 SOURCE2 1 0.0000 0.0000
3887 hn-s4-hs 10.2 86.99 SOURCE0 1
3888 hs-s4-hs 37.8 87.00 SOURCE3 2 0.0202 0.0202
3889 hs-s4-o 49.8 110.27 SOURCE3 5 0.1523 0.1908
3890 i -s4-i 54.4 97.29 SOURCE0 1
3891 i -s4-o 47.3 113.91 SOURCE3 1 0.0000 0.0000
3892 n -s4-n 68.0 91.30 SOURCE0 1
3893 n -s4-o 68.1 105.70 SOURCE3 4 1.5958 1.6857
3894 n2-s4-n2 75.8 90.17 SOURCE0 1
3895 n2-s4-o 72.1 107.57 SOURCE0 1
3896 n3-s4-n3 68.9 91.19 SOURCE3 1 0.0000 0.0000
3897 n3-s4-o 67.6 109.07 SOURCE3 6 1.7576 2.3605
3898 n4-s4-n4 60.4 94.61 SOURCE3 1 0.0000 0.0000
3899 n4-s4-o 63.2 104.91 SOURCE3 3 0.4120 0.4370
3900 na-s4-na 63.6 103.10 SOURCE0 1
3901 na-s4-o 66.5 109.75 SOURCE3 10 2.2612 2.6919
3902 nh-s4-nh 69.0 92.24 SOURCE3 1 0.0000 0.0000
3903 nh-s4-o 68.4 107.54 SOURCE3 3 0.0378 0.0401
3904 no-s4-no 63.6 83.40 SOURCE3 1 0.0000 0.0000
3905 no-s4-o 62.9 103.58 SOURCE3 3 1.4245 1.5109
3906 o -s4-o 74.4 110.61 SOURCE3 5 3.5677 3.6413
3907 o -s4-oh 71.3 106.38 SOURCE3 3 0.9318 0.9883
3908 o -s4-os 69.7 109.02 SOURCE3 8 1.3833 1.5005
3909 o -s4-p2 76.2 106.77 SOURCE0 1
3910 o -s4-p3 79.8 106.51 SOURCE3 8 2.6099 4.0943
3911 o -s4-p4 75.4 103.36 SOURCE0 1
3912 o -s4-p5 85.3 96.95 SOURCE0 1
3913 o -s4-s 61.7 112.22 SOURCE3 4 2.8682 2.8682
3914 o -s4-s4 63.8 104.55 SOURCE0 1
3915 o -s4-s6 64.3 102.84 SOURCE0 1
3916 o -s4-sh 60.6 107.51 SOURCE3 3 0.7081 0.7511
3917 o -s4-ss 60.1 109.49 SOURCE3 5 1.4035 1.8509
3918 oh-s4-oh 70.1 100.34 SOURCE0 1
3919 os-s4-os 71.3 93.68 SOURCE3 2 2.4166 2.4166
3920 p2-s4-p2 98.2 92.62 SOURCE0 1
3921 p3-s4-p3 101.4 95.71 SOURCE3 2 1.2239 1.2239
3922 p5-s4-p5 104.7 93.86 SOURCE0 1
3923 s -s4-s 59.9 108.08 SOURCE3 1 0.0000 0.0000
3924 s4-s4-s4 65.4 90.17 SOURCE0 1
3925 s4-s4-s6 65.4 90.17 SOURCE0 1
3926 s6-s4-s6 64.2 93.52 SOURCE0 1
3927 sh-s4-sh 58.8 102.76 SOURCE3 1 0.0000 0.0000
3928 sh-s4-ss 58.9 102.64 SOURCE0 1
3929 ss-s4-ss 61.1 95.47 SOURCE3 1 0.0000 0.0000
3930 br-s6-br 67.1 101.57 SOURCE3 1 0.0000 0.0000
3931 br-s6-c3 63.2 98.99 SOURCE3 1 0.0000 0.0000
3932 br-s6-f 63.1 100.60 SOURCE2 1 0.0000 0.0000
3933 br-s6-o 63.9 107.58 SOURCE3 6 0.2828 0.3000
3934 c -s6-c 59.1 99.82 SOURCE0 1
3935 c -s6-c3 60.1 101.24 SOURCE0 1
3936 c -s6-o 64.0 107.97 SOURCE0 1
3937 c -s6-os 64.4 102.12 SOURCE0 1
3938 c1-s6-c1 64.1 99.99 SOURCE3 1 0.0000 0.0000
3939 c1-s6-o 68.1 108.23 SOURCE3 4 0.0000 0.0000
3940 c2-s6-c2 61.9 102.75 SOURCE0 1
3941 c2-s6-c3 61.2 104.05 SOURCE0 1
3942 c2-s6-o 67.5 106.58 SOURCE0 1
3943 c3-s6-c3 61.4 102.83 SOURCE3 7 1.1315 1.2531
3944 c3-s6-ca 61.5 103.17 SOURCE0 1
3945 c3-s6-f 65.7 97.11 SOURCE3 1 0.0000 0.0000
3946 c3-s6-hs 44.9 100.62 SOURCE3 1 0.0000 0.0000
3947 c3-s6-i 50.8 97.74 SOURCE3 1 0.0000 0.0000
3948 c3-s6-n 63.5 102.97 SOURCE3 4 0.8504 0.8785
3949 c3-s6-n2 65.3 107.47 SOURCE3 3 0.1592 0.1689
3950 c3-s6-n3 65.2 102.92 SOURCE3 3 0.8719 0.9248
3951 c3-s6-n4 61.3 99.40 SOURCE3 3 0.4426 0.4695
3952 c3-s6-na 63.7 102.81 SOURCE3 10 2.6278 3.1256
3953 c3-s6-nh 64.8 101.13 SOURCE3 1 0.0000 0.0000
3954 c3-s6-no 60.1 99.57 SOURCE3 1 0.0000 0.0000
3955 c3-s6-o 66.6 108.32 SOURCE3 112 1.2779 1.8014
3956 c3-s6-oh 68.6 95.95 SOURCE3 1 0.0000 0.0000
3957 c3-s6-os 68.9 95.65 SOURCE3 4 1.0005 1.0632
3958 c3-s6-p2 72.5 106.47 SOURCE0 1
3959 c3-s6-p3 76.2 103.40 SOURCE3 3 0.8029 0.8516
3960 c3-s6-p4 71.1 104.12 SOURCE0 1
3961 c3-s6-p5 77.2 103.46 SOURCE0 1
3962 c3-s6-s 60.7 104.50 SOURCE3 1 0.0000 0.0000
3963 c3-s6-s4 61.8 98.10 SOURCE0 1
3964 c3-s6-s6 60.6 101.95 SOURCE0 1
3965 c3-s6-sh 60.1 101.84 SOURCE3 1 0.0000 0.0000
3966 c3-s6-ss 59.7 102.47 SOURCE3 3 1.6453 1.7451
3967 ca-s6-ca 61.8 103.08 SOURCE0 1
3968 ca-s6-o 67.3 107.49 SOURCE0 1
3969 cl-s6-cl 52.9 101.25 SOURCE3 1 0.0000 0.0000
3970 cl-s6-f 57.9 99.00 SOURCE2 1 0.0000 0.0000
3971 cl-s6-o 58.5 107.66 SOURCE3 4 0.0000 0.0000
3972 cx-s6-cx 86.2 54.70 SOURCE2 1 0.0000 0.0000
3973 f -s6-f 70.8 94.70 SOURCE2 3 0.9333 0.9899
3974 f -s6-o 72.4 106.48 SOURCE3 2 0.0000 0.0000
3975 hs-s6-hs 35.8 99.02 SOURCE3 2 0.0595 0.0595
3976 hs-s6-o 51.9 107.60 SOURCE3 10 0.0263 0.0343
3977 i -s6-i 53.9 99.25 SOURCE0 1
3978 i -s6-o 47.7 109.74 SOURCE3 2 0.0000 0.0000
3979 n -s6-n 65.5 104.16 SOURCE0 1
3980 n -s6-o 70.2 105.91 SOURCE3 8 0.2938 0.2953
3981 n2-s6-n2 76.1 98.61 SOURCE0 1
3982 n2-s6-o 72.6 116.41 SOURCE3 3 4.7923 5.0830
3983 n2-s6-oh 72.1 106.96 SOURCE3 2 0.0000 0.0000
3984 n2-s6-os 73.7 103.25 SOURCE0 1
3985 n3-s6-n3 69.5 104.28 SOURCE3 2 6.7537 6.7537
3986 n3-s6-o 72.9 106.80 SOURCE3 14 1.7070 1.7908
3987 n4-s6-n4 60.0 101.85 SOURCE3 1 0.0000 0.0000
3988 n4-s6-o 65.8 102.92 SOURCE3 10 1.5005 1.5434
3989 na-s6-na 67.7 98.04 SOURCE0 1
3990 na-s6-o 70.5 105.67 SOURCE3 20 0.6876 0.8019
3991 nh-s6-nh 70.4 94.56 SOURCE3 1 0.0000 0.0000
3992 nh-s6-o 70.3 109.12 SOURCE3 6 0.9009 0.9556
3993 no-s6-no 61.2 91.63 SOURCE3 1 0.0000 0.0000
3994 no-s6-o 62.7 107.43 SOURCE3 6 1.4608 1.5494
3995 o -s6-o 74.6 119.82 SOURCE3 84 4.1358 5.2345
3996 o -s6-oh 74.1 108.21 SOURCE3 18 0.5949 0.7437
3997 o -s6-os 74.6 107.84 SOURCE3 12 0.6328 0.7025
3998 o -s6-p2 76.6 106.61 SOURCE0 1
3999 o -s6-p3 80.2 107.07 SOURCE3 22 1.0007 1.0550
4000 o -s6-p4 73.9 105.67 SOURCE0 1
4001 o -s6-p5 81.7 106.64 SOURCE0 1
4002 o -s6-s 63.5 110.29 SOURCE3 6 2.1124 2.2405
4003 o -s6-s4 63.0 107.85 SOURCE0 1
4004 o -s6-s6 63.6 106.07 SOURCE0 1
4005 o -s6-sh 62.5 106.81 SOURCE3 6 0.5932 0.6292
4006 o -s6-ss 62.1 107.43 SOURCE3 10 1.0654 1.1423
4007 oh-s6-p2 75.1 109.67 SOURCE3 2 0.0000 0.0000
4008 oh-s6-oh 73.7 100.34 SOURCE3 6 0.0076 0.0076
4009 os-s6-os 74.8 98.70 SOURCE3 1 0.0000 0.0000
4010 p3-s6-p3 94.9 110.17 SOURCE3 4 5.3595 5.3678
4011 p5-s6-p5 99.2 104.49 SOURCE0 1
4012 s -s6-s 60.6 109.34 SOURCE3 1 0.0000 0.0000
4013 s4-s6-s4 61.5 101.99 SOURCE0 1
4014 s4-s6-s6 65.4 90.17 SOURCE0 1
4015 s6-s6-s6 61.1 103.29 SOURCE0 1
4016 sh-s6-sh 59.4 106.43 SOURCE3 1 0.0000 0.0000
4017 sh-s6-ss 60.4 102.64 SOURCE0 1
4018 ss-s6-ss 60.5 101.82 SOURCE3 1 0.0000 0.0000
4019 br-sh-hs 43.5 95.64 SOURCE3 1 0.0000 0.0000
4020 c -sh-hs 46.0 96.07 SOURCE3 6 0.9968 1.1164
4021 c2-sh-hs 46.2 95.94 SOURCE3 3 0.3373 0.3578
4022 c3-sh-hs 44.9 96.60 SOURCE3 12 0.6315 0.8009
4023 ca-sh-hs 45.7 96.61 SOURCE3 2 0.2867 0.2867
4024 f -sh-hs 48.1 96.50 SOURCE3 1 0.0000 0.0000
4025 hs-sh-hs 37.4 93.72 SOURCE3 3 0.4504 0.4777
4026 hs-sh-i 37.1 96.44 SOURCE3 1 0.0000 0.0000
4027 hs-sh-n 48.4 95.59 SOURCE3 4 3.3575 3.9065
4028 hs-sh-n2 48.1 95.82 SOURCE3 5 2.3697 3.1495
4029 hs-sh-n3 48.1 95.98 SOURCE3 3 1.1064 1.1735
4030 hs-sh-n4 47.1 93.13 SOURCE3 3 0.1579 0.1675
4031 hs-sh-na 48.1 97.38 SOURCE3 9 0.7962 1.0223
4032 hs-sh-nh 47.5 101.11 SOURCE3 1 0.0000 0.0000
4033 hs-sh-no 47.4 92.93 SOURCE3 1 0.0000 0.0000
4034 hs-sh-o 48.2 109.23 SOURCE3 2 0.0068 0.0068
4035 hs-sh-oh 48.7 98.64 SOURCE3 2 0.0605 0.0605
4036 hs-sh-os 49.3 98.15 SOURCE3 3 0.1566 0.1661
4037 hs-sh-p2 56.5 99.12 SOURCE3 10 4.3193 5.4110
4038 hs-sh-p3 53.1 95.81 SOURCE3 3 0.4144 0.4396
4039 hs-sh-p4 54.0 94.22 SOURCE3 4 0.7391 0.7605
4040 hs-sh-p5 54.8 94.52 SOURCE3 3 0.5269 0.5589
4041 hs-sh-s 40.9 102.87 SOURCE3 2 0.0000 0.0000
4042 hs-sh-s4 42.0 92.16 SOURCE3 3 1.5574 1.6519
4043 hs-sh-s6 42.9 93.83 SOURCE3 3 1.1843 1.2561
4044 hs-sh-sh 42.8 99.07 SOURCE3 2 0.0000 0.0000
4045 hs-sh-ss 42.6 99.17 SOURCE3 3 0.2316 0.2457
4046 br-ss-br 67.0 102.92 SOURCE3 1 0.0000 0.0000
4047 br-ss-c3 63.1 99.03 SOURCE3 1 0.0000 0.0000
4048 c -ss-c 62.2 101.40 SOURCE3 1 0.0000 0.0000
4049 c -ss-c2 65.6 92.43 SOURCE3 1 0.0000 0.0000
4050 c -ss-c3 61.5 100.29 SOURCE3 5 1.7050 2.2127
4051 c1-ss-c1 66.3 98.30 SOURCE2 1 0.0000 0.0000
4052 c1-ss-c3 62.9 99.90 SOURCE2 1 0.0000 0.0000
4053 c2-ss-c2 63.7 99.56 SOURCE3 1 0.0000 0.0000
4054 c2-ss-c3 63.4 95.73 SOURCE3 7 4.4315 4.6586
4055 c2-ss-n2 64.5 106.76 SOURCE3 1 0.0000 0.0000
4056 c2-ss-na 65.0 100.51 SOURCE3 6 6.4994 6.9702
4057 c2-ss-os 69.8 89.76 SOURCE3 1 0.0000 0.0000
4058 c2-ss-ss 64.8 92.26 SOURCE3 1 0.0000 0.0000
4059 c3-ss-c3 60.6 99.92 SOURCE3 14 1.4406 2.0723
4060 c3-ss-ca 61.3 100.62 SOURCE3 2 1.9639 1.9639
4061 c3-ss-cl 56.4 99.40 SOURCE2 1 0.0000 0.0000
4062 c3-ss-f 63.4 97.49 SOURCE3 1 0.0000 0.0000
4063 c3-ss-ha 11.1 96.50 SOURCE2 1 0.0000 0.0000
4064 c3-ss-i 56.0 100.00 SOURCE3 1 0.0000 0.0000
4065 c3-ss-n 63.7 100.30 SOURCE3 4 0.4972 0.6579
4066 c3-ss-n2 65.9 96.42 SOURCE3 5 1.1712 1.3604
4067 c3-ss-n3 64.1 98.83 SOURCE3 3 0.2742 0.2909
4068 c3-ss-n4 62.9 97.79 SOURCE3 3 0.1887 0.2002
4069 c3-ss-na 63.5 100.14 SOURCE3 12 1.3814 1.7415
4070 c3-ss-nh 63.7 100.63 SOURCE3 1 0.0000 0.0000
4071 c3-ss-no 62.4 98.62 SOURCE3 1 0.0000 0.0000
4072 c3-ss-o 64.7 106.60 SOURCE3 2 1.6714 1.6714
4073 c3-ss-oh 65.3 98.28 SOURCE3 2 1.4326 1.4326
4074 c3-ss-os 65.0 98.21 SOURCE3 4 1.4684 1.7097
4075 c3-ss-p2 80.2 98.41 SOURCE3 8 0.8438 0.9454
4076 c3-ss-p3 76.3 98.70 SOURCE3 3 0.0336 0.0356
4077 c3-ss-p4 76.9 98.16 SOURCE3 4 0.1322 0.1361
4078 c3-ss-p5 76.4 99.03 SOURCE3 3 0.5264 0.5584
4079 c3-ss-s 59.9 101.90 SOURCE3 1 0.0000 0.0000
4080 c3-ss-s4 60.1 96.37 SOURCE3 3 0.0190 0.0202
4081 c3-ss-s6 60.9 96.76 SOURCE3 3 1.4784 1.5680
4082 c3-ss-sh 60.4 101.93 SOURCE3 1 0.0000 0.0000
4083 c3-ss-ss 59.8 104.90 SOURCE3 25 3.6163 3.9326
4084 ca-ss-ca 62.4 99.92 SOURCE3 1 0.0000 0.0000
4085 ca-ss-cc 63.9 96.98 SOURCE3 2 0.0000 0.0000
4086 ca-ss-cd 63.9 96.98 SOURCE3 2 0.0000 0.0000
4087 ca-ss-cl 56.5 101.05 SOURCE3 1 0.0000 0.0000
4088 ca-ss-n 65.8 97.16 SOURCE0 1
4089 ca-ss-na 64.8 99.32 SOURCE0 1
4090 ca-ss-nc 69.2 94.76 SOURCE3 1 0.0000 0.0000
4091 ca-ss-nd 69.2 94.76 SOURCE3 1 same as ca-ss-nc
4092 cc-ss-cc 67.0 89.91 SOURCE3 11 2.0978 2.2164
4093 cd-ss-cd 67.0 89.91 SOURCE3 11 2.0978 2.2164
4094 cc-ss-cd 61.2 107.91 SOURCE3 1 0.0000 0.0000
4095 cc-ss-nc 69.7 95.66 SOURCE3 3 0.0000 0.0000
4096 cd-ss-nd 69.7 95.66 SOURCE3 3 0.0000 0.0000
4097 cc-ss-os 66.5 98.81 SOURCE3 2 2.1583 2.1583
4098 cd-ss-os 66.5 98.81 SOURCE3 2 same as cc-ss-os
4099 cc-ss-ss 61.5 102.46 SOURCE3 2 0.0000 0.0000
4100 cd-ss-ss 61.5 102.46 SOURCE3 2 same as cc-ss-ss
4101 cd-ss-n 66.4 97.16 SOURCE3 1 0.0000 0.0000
4102 cc-ss-n 66.4 97.16 SOURCE3 1 same as cd-ss-n
4103 cd-ss-na 65.4 99.33 SOURCE3 18 1.9415 2.5847
4104 cc-ss-na 65.4 99.33 SOURCE3 18 same as cd-ss-na
4105 cl-ss-cl 52.4 103.37 SOURCE3 1 0.0000 0.0000
4106 cx-ss-cx 87.5 48.30 SOURCE2 1 0.0000 0.0000
4107 f -ss-f 66.2 98.30 SOURCE2 1 0.0000 0.0000
4108 f -ss-ss 59.9 108.30 SOURCE2 1 0.0000 0.0000
4109 i -ss-i 58.1 106.29 SOURCE3 1 0.0000 0.0000
4110 n -ss-n 66.4 103.10 SOURCE3 1 0.0000 0.0000
4111 n2-ss-n2 71.1 96.75 SOURCE3 1 0.0000 0.0000
4112 n3-ss-n3 66.5 102.34 SOURCE3 1 0.0000 0.0000
4113 n4-ss-n4 63.6 101.19 SOURCE3 1 0.0000 0.0000
4114 na-ss-na 65.9 102.81 SOURCE3 1 0.0000 0.0000
4115 nc-ss-nc 74.4 99.50 SOURCE2 1 0.0000 0.0000
4116 nd-ss-nd 74.4 99.50 SOURCE2 1 same as nc-ss-nc
4117 nh-ss-nh 65.3 107.89 SOURCE3 1 0.0000 0.0000
4118 no-ss-no 61.4 106.43 SOURCE3 1 0.0000 0.0000
4119 o -ss-o 69.8 119.30 SOURCE2 1 0.0000 0.0000
4120 o -ss-p5 78.8 106.41 SOURCE3 1 0.0000 0.0000
4121 o -ss-s6 62.4 105.39 SOURCE0 1
4122 o -ss-ss 62.0 112.70 SOURCE2 1 0.0000 0.0000
4123 oh-ss-oh 68.2 104.25 SOURCE3 1 0.0000 0.0000
4124 os-ss-os 67.8 102.99 SOURCE3 1 0.0000 0.0000
4125 p2-ss-p2 105.5 99.52 SOURCE3 1 0.0000 0.0000
4126 p3-ss-p3 96.8 101.67 SOURCE0 1
4127 p5-ss-p5 103.5 89.83 SOURCE3 1 0.0000 0.0000
4128 s -ss-s 57.7 115.04 SOURCE0 1
4129 s4-ss-s4 60.9 96.08 SOURCE3 1 0.0000 0.0000
4130 s4-ss-s6 59.9 101.26 SOURCE0 1
4131 s6-ss-s6 60.5 101.81 SOURCE3 1 0.0000 0.0000
4132 sh-ss-sh 60.3 107.54 SOURCE3 1 0.0000 0.0000
4133 sh-ss-ss 60.8 106.53 SOURCE0 1
4134 ss-ss-ss 60.4 108.71 SOURCE3 1 0.0000 0.0000
4135 c -sx-c 62.8 86.85 SOURCE3 1 0.0000 0.0000
4136 c -sx-c3 62.0 92.71 SOURCE3 3 0.2918 0.3095
4137 c -sx-o 63.5 106.17 SOURCE3 5 0.8807 0.9477
4138 c3-sx-ca 62.6 95.00 SOURCE3 1 0.0000 0.0000
4139 c3-sx-ce 62.8 94.95 SOURCE3 3 0.0006 0.0007
4140 c3-sx-cf 62.8 94.95 SOURCE3 3 same as c3-sx-ce
4141 c3-sx-ne 65.3 90.06 SOURCE3 5 1.4630 1.9627
4142 c3-sx-nf 65.3 90.06 SOURCE3 5 same as c3-sx-ne
4143 c3-sx-o 64.9 107.88 SOURCE3 30 0.7662 0.8721
4144 c3-sx-pe 77.0 94.32 SOURCE3 7 0.5270 0.5547
4145 c3-sx-pf 77.0 94.32 SOURCE3 7 same as c3-sx-pe
4146 c3-sx-px 74.3 96.46 SOURCE3 3 1.2587 1.3351
4147 c3-sx-py 74.1 95.67 SOURCE3 1 0.0000 0.0000
4148 c3-sx-sx 57.2 91.47 SOURCE3 4 1.9919 1.9919
4149 c3-sx-sy 58.7 95.47 SOURCE3 3 2.6797 2.8422
4150 ca-sx-ca 62.6 95.21 SOURCE3 1 0.0000 0.0000
4151 ca-sx-o 65.3 106.92 SOURCE3 3 0.3800 0.4031
4152 ce-sx-ce 63.0 94.96 SOURCE3 1 0.0000 0.0000
4153 cf-sx-cf 63.0 94.96 SOURCE3 1 same as ce-sx-ce
4154 ce-sx-o 65.4 107.47 SOURCE3 5 0.3064 0.3128
4155 cf-sx-o 65.4 107.47 SOURCE3 5 same as ce-sx-o
4156 ne-sx-ne 66.4 90.17 SOURCE3 1 0.0000 0.0000
4157 nf-sx-nf 66.4 90.17 SOURCE3 1 same as ne-sx-ne
4158 ne-sx-o 65.4 109.20 SOURCE3 7 1.3979 1.4542
4159 nf-sx-o 65.4 109.20 SOURCE3 7 same as ne-sx-o
4160 o -sx-pe 77.0 106.43 SOURCE3 9 2.1093 2.8345
4161 o -sx-pf 77.0 106.43 SOURCE3 9 same as o -sx-pe
4162 o -sx-px 75.2 104.77 SOURCE3 3 1.8677 1.9810
4163 o -sx-py 73.1 109.13 SOURCE3 7 5.2928 5.6840
4164 o -sx-sx 55.7 104.65 SOURCE3 6 2.8778 3.0524
4165 o -sx-sy 59.4 103.41 SOURCE3 5 0.7671 0.9618
4166 pe-sx-pe 99.2 92.62 SOURCE3 1 0.0000 0.0000
4167 pf-sx-pf 99.2 92.62 SOURCE3 1 same as pe-sx-pe
4168 py-sx-py 110.1 69.23 SOURCE3 3 16.4184 17.4143
4169 sx-sx-sx 58.6 84.90 SOURCE3 1 0.0000 0.0000
4170 sy-sx-sy 59.2 93.52 SOURCE3 1 0.0000 0.0000
4171 c -sy-c 59.2 99.81 SOURCE3 1 0.0000 0.0000
4172 c -sy-c3 60.1 101.25 SOURCE3 3 1.1172 1.1850
4173 c -sy-o 64.1 107.23 SOURCE3 10 0.8191 0.8425
4174 c3-sy-ca 60.9 103.17 SOURCE3 1 0.0000 0.0000
4175 c3-sy-ce 60.8 103.81 SOURCE3 3 0.3175 0.3368
4176 c3-sy-cf 60.8 103.81 SOURCE3 3 same as c3-sy-ce
4177 c3-sy-ne 63.0 103.12 SOURCE3 5 3.6732 4.1882
4178 c3-sy-nf 63.0 103.12 SOURCE3 5 same as c3-sy-ne
4179 c3-sy-o 66.0 108.48 SOURCE3 62 0.7297 0.8576
4180 c3-sy-pe 71.8 106.03 SOURCE3 6 2.3845 2.6117
4181 c3-sy-pf 71.8 106.03 SOURCE3 6 same as c3-sy-pe
4182 c3-sy-px 71.7 103.62 SOURCE3 3 0.6673 0.7078
4183 c3-sy-py 73.5 103.39 SOURCE3 3 0.4302 0.4563
4184 c3-sy-sx 56.3 104.64 SOURCE3 3 4.3630 4.6276
4185 c3-sy-sy 57.4 100.78 SOURCE3 4 1.1633 1.1633
4186 ca-sy-ca 62.1 99.34 SOURCE3 3 4.9868 5.2893
4187 ca-sy-nh 65.2 100.83 SOURCE3 1 0.0000 0.0000
4188 ca-sy-o 65.8 108.73 SOURCE3 26 1.1018 1.2638
4189 ca-sy-oh 65.7 101.84 SOURCE3 4 0.9524 1.1069
4190 ca-sy-os 67.6 92.98 SOURCE3 1 0.0000 0.0000
4191 ce-sy-ce 61.1 102.78 SOURCE3 1 0.0000 0.0000
4192 cf-sy-cf 61.1 102.78 SOURCE3 1 same as ce-sy-ce
4193 ce-sy-o 66.4 107.25 SOURCE3 10 0.5364 0.5477
4194 cf-sy-o 66.4 107.25 SOURCE3 10 same as ce-sy-o
4195 na-sy-na 67.7 98.04 SOURCE0 1
4196 nc-sy-nc 75.2 98.04 SOURCE0 2
4197 nd-sy-nd 75.2 98.04 SOURCE0 2
4198 ne-sy-ne 66.6 98.62 SOURCE3 1 0.0000 0.0000
4199 nf-sy-nf 66.6 98.62 SOURCE3 1 same as ne-sy-ne
4200 ne-sy-o 68.9 107.06 SOURCE3 14 2.1834 2.2705
4201 nf-sy-o 68.9 107.06 SOURCE3 14 same as ne-sy-o
4202 nh-sy-o 70.9 108.46 SOURCE3 2 0.0000 0.0000
4203 o -sy-o 72.4 121.88 SOURCE3 46 0.7319 0.9495
4204 o -sy-oh 72.7 106.93 SOURCE3 8 0.6101 0.7424
4205 o -sy-os 70.6 107.62 SOURCE3 2 0.0000 0.0000
4206 o -sy-pe 75.4 106.90 SOURCE3 12 1.4233 1.4524
4207 o -sy-pf 75.4 106.90 SOURCE3 12 same as o -sy-pe
4208 o -sy-px 74.4 106.17 SOURCE3 6 0.6656 0.7059
4209 o -sy-py 76.5 106.67 SOURCE3 10 0.6188 0.6478
4210 o -sy-sx 58.6 106.33 SOURCE3 10 1.9984 2.0456
4211 o -sy-sy 58.8 106.19 SOURCE3 12 0.1653 0.1754
4212 py-sy-py 92.8 104.49 SOURCE3 1 0.0000 0.0000
4213 sx-sy-sx 56.7 101.99 SOURCE3 1 0.0000 0.0000
4214 sy-sy-sy 56.5 103.29 SOURCE3 1 0.0000 0.0000
4215 br-n1-c1 51.1 180.00 HF/6-31G*
4216 c1-n1-c1 64.9 179.92 HF/6-31G*
4217 c1-n1-c2 60.2 177.73 HF/6-31G*
4218 c1-n1-c3 59.9 180.00 HF/6-31G*
4219 c1-n1-ca 59.9 179.99 HF/6-31G*
4220 c1-n1-cl 50.1 179.95 HF/6-31G*
4221 c1-n1-f 55.9 179.96 HF/6-31G*
4222 c1-n1-hn 45.6 179.98 HF/6-31G*
4223 c1-n1-i 46.2 179.95 HF/6-31G*
4224 c1-n1-n1 66.9 180.00 HF/6-31G*
4225 c1-n1-n2 65.7 171.56 HF/6-31G*
4226 c1-n1-n3 60.7 175.59 HF/6-31G*
4227 c1-n1-n4 59.7 179.69 HF/6-31G*
4228 c1-n1-na 59.9 180.00 HF/6-31G*
4229 c1-n1-nh 60.9 176.35 HF/6-31G*
4230 c1-n1-o 62.6 179.95 HF/6-31G*
4231 c1-n1-oh 62.9 174.31 HF/6-31G*
4232 c1-n1-os 62.2 176.61 HF/6-31G*
4233 c1-n1-p2 83.5 172.83 HF/6-31G*
4234 c1-n1-p3 68.7 173.51 HF/6-31G*
4235 c1-n1-p4 68.7 173.64 HF/6-31G*
4236 c1-n1-p5 71.5 177.28 HF/6-31G*
4237 c1-n1-s 53.3 179.99 HF/6-31G*
4238 c1-n1-s2 60.3 178.11 HF/6-31G*
4239 c1-n1-s4 55.2 169.60 HF/6-31G*
4240 c1-n1-s6 61.8 175.92 HF/6-31G*
4241 c1-n1-sh 55.7 174.25 HF/6-31G*
4242 c1-n1-ss 55.4 176.06 HF/6-31G*
4243 c1-ng-ng 51.9 179.97 HF/6-31G*
4244 c2-c1-n1 63.1 180.00 HF/6-31G*
4245 c2-c2-n1 71.7 122.98 HF/6-31G*
4246 c2-n1-n1 61.6 180.00 HF/6-31G*
4247 c2-n2-n1 75.5 115.09 HF/6-31G*
4248 c2-na-n1 66.3 124.81 HF/6-31G*
4249 c3-n1-n1 58.8 180.00 HF/6-31G*
4250 c3-os-n1 66.3 113.50 HF/6-31G*
4251 c3-ss-n1 65.9 98.44 HF/6-31G*
4252 ca-ca-n1 63.4 118.50 HF/6-31G*
4253 ca-n1-n1 59.0 180.00 HF/6-31G*
4254 ca-nh-n1 69.4 117.13 HF/6-31G*
4255 cl-n1-n1 51.4 179.94 HF/6-31G*
4256 f -n1-n1 57.4 179.93 HF/6-31G*
4257 h1-c3-n1 60.3 107.31 HF/6-31G*
4258 hn-n1-n1 47.1 179.91 HF/6-31G*
4259 hn-n3-n1 52.0 110.17 HF/6-31G*
4260 hn-n4-n1 51.8 109.39 HF/6-31G*
4261 hn-nh-n1 52.3 110.57 HF/6-31G*
4262 ho-oh-n1 52.5 107.81 HF/6-31G*
4263 hp-p3-n1 31.3 92.98 HF/6-31G*
4264 hp-p4-n1 30.5 99.91 HF/6-31G*
4265 hp-p5-n1 31.1 101.32 HF/6-31G*
4266 hs-s4-n1 51.2 90.51 HF/6-31G*
4267 hs-s6-n1 54.7 97.27 HF/6-31G*
4268 hs-sh-n1 51.7 93.51 HF/6-31G*
4269 i -n1-n1 47.3 179.94 HF/6-31G*
4270 n1-n1-n1 69.0 179.97 HF/6-31G*
4271 n1-n1-n2 67.7 171.57 HF/6-31G*
4272 n1-n1-n3 62.5 175.09 HF/6-31G*
4273 n1-n1-n4 61.3 179.91 HF/6-31G*
4274 n1-n1-na 61.6 179.97 HF/6-31G*
4275 n1-n1-nh 62.7 176.00 HF/6-31G*
4276 n1-n1-o 64.4 179.94 HF/6-31G*
4277 n1-n1-oh 64.8 173.77 HF/6-31G*
4278 n1-n1-os 64.0 176.12 HF/6-31G*
4279 n1-n1-p2 69.4 174.71 HF/6-31G*
4280 n1-n1-p3 70.2 174.27 HF/6-31G*
4281 n1-n1-s 54.6 179.96 HF/6-31G*
4282 n1-n1-sh 57.0 175.07 HF/6-31G*
4283 n1-n1-ss 56.9 175.61 HF/6-31G*
4284 n1-p4-o 49.7 114.59 HF/6-31G*
4285 n1-p5-o 44.7 113.78 HF/6-31G*
4286 n1-s2-o 73.1 108.46 HF/6-31G*
4287 n1-s4-o 70.2 110.09 HF/6-31G*
4288 n1-s6-o 78.8 107.52 HF/6-31G*
4289 n1-c1-n1 70.2 180.00 HF/6-31G*
4290 n1-c2-n1 73.6 124.15 HF/6-31G*
4291 n1-c3-n1 80.0 105.07 HF/6-31G*
4292 n1-ca-n1 75.8 117.03 HF/6-31G*
4293 n1-n2-n1 80.8 112.00 HF/6-31G*
4294 n1-n3-n1 72.4 113.21 HF/6-31G*
4295 n1-n4-n1 72.7 110.67 HF/6-31G*
4296 n1-no-o 73.8 115.00 HF/6-31G*
4297 n1-nh-n1 75.1 106.71 HF/6-31G*
4298 n1-os-n1 70.3 117.79 HF/6-31G*
4299 n1-ss-n1 73.1 96.96 HF/6-31G*
4300 n1-s4-n1 72.4 94.02 HF/6-31G*
4301 n1-s6-n1 83.7 95.52 HF/6-31G*
4302 n1-p2-n1 46.5 86.22 HF/6-31G*
4303 n1-p3-n1 45.9 90.44 HF/6-31G*
4304 n1-p4-n1 43.5 100.61 HF/6-31G*
4305 n1-p5-n1 45.8 101.55 HF/6-31G*
4306 o -c1-o 69.3 180.00 Guess
4307 c3-c1-c3 51.7 180.00 Guess
4308 ca-c1-ca 52.8 180.00 Guess
4309 f -c1-f 58.2 180.00 Guess
4310 cl-c1-cl 46.6 180.00 Guess
4311 br-c1-br 57.8 180.00 Guess
4312 i -c1-i 53.4 180.00 Guess
4313 s -c1-s 54.6 180.00 Guess
4314 s2-c1-s2 55.8 180.00 Guess
4315 s4-c1-s4 51.0 180.00 Guess
4316 s6-c1-s6 51.7 180.00 Guess
4317 sh-c1-sh 53.0 180.00 Guess
4318 ss-c1-ss 53.0 180.00 Guess
4319 oh-c1-oh 60.9 180.00 Guess
4320 os-c1-os 61.0 180.00 Guess
4321 p2-c1-p2 80.6 180.00 Guess
4322 p3-c1-p3 79.7 180.00 Guess
4323 p4-c1-p4 79.7 180.00 Guess
4324 p5-c1-p5 81.4 180.00 Guess
4325 n -c1-n 60.0 180.00 Guess
4326 n2-c1-n2 66.0 180.00 Guess
4327 n3-c1-n3 57.4 180.00 Guess
4328 n4-c1-n4 56.3 180.00 Guess
4329 nh-c1-nh 59.0 180.00 Guess
4330 no-c1-no 56.8 180.00 Guess
4331 na-c1-na 58.6 180.00 Guess
4332 na-c1-na 58.6 180.00 Guess
4333 na-c1-na 58.6 180.00 Guess
4334
4335 X -c -c -X 4 1.200 180.000 2.000
4336 X -c -c1-X 2 0.000 180.000 2.000
4337 X -c -cg-X 2 0.000 180.000 2.000 same as X-c-c1-X
4338 X -c -ch-X 2 0.000 180.000 2.000
4339 X -c -c2-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4340 X -c -cu-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4341 X -c -cv-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4342 X -c -ce-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4343 X -c -cf-X 4 8.700 180.000 2.000 intrpol.bsd.on C6H6
4344 X -c -c3-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
4345 X -c -cx-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
4346 X -c -cy-X 6 0.000 180.000 2.000 JCC, 7, (1986), 230
4347 X -c -ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
4348 X -c -cc-X 4 11.500 180.000 2.000 statistic value
4349 X -c -cd-X 4 11.500 180.000 2.000 statistic value
4350 X -c -n -X 4 10.000 180.000 2.000 AA,NMA (no c-n3, c-n4, c-nh)
4351 X -c -n2-X 2 8.300 180.000 2.000 double bond, same as X-c2-n2-X
4352 X -c -nc-X 2 8.00 180.000 2.000 same as X-C-NC-X
4353 X -c -nd-X 2 8.00 180.000 2.000 same as X-C-NC-X
4354 X -c -ne-X 2 0.400 180.000 2.000 single bond
4355 X -c -nf-X 2 0.400 180.000 2.000 single bond
4356 X -c -na-X 4 5.800 180.000 -2.000
4357 X -c -na-X 4 1.400 180.000 4.000
4358 X -c -no-X 4 1.800 180.000 2.000
4359 X -c -oh-X 2 4.600 180.000 2.000 Junmei et al, 1999
4360 X -c -os-X 2 5.400 180.000 2.000 Junmei et al, 1999
4361 X -c -pc-X 2 4.000 180.000 2.000 estimated
4362 X -c -p2-X 2 13.300 180.000 2.000 double bond, same as X-c2-p2-X
4363 X -c -pc-X 2 4.000 180.000 2.000 estimated
4364 X -c -pd-X 2 4.000 180.000 2.000 estimated
4365 X -c -pe-X 2 0.000 180.000 2.000 single bond
4366 X -c -pf-X 2 0.000 180.000 2.000 single bond
4367 X -c -p3-X 4 6.200 180.000 2.000
4368 X -c -p4-X 4 5.400 180.000 2.000
4369 X -c -px-X 4 5.400 180.000 2.000
4370 X -c -p5-X 4 4.000 0.000 2.000
4371 X -c -py-X 4 4.000 0.000 2.000
4372 X -c -sh-X 2 4.500 180.000 2.000
4373 X -c -ss-X 2 6.200 180.000 2.000
4374 X -c -s4-X 4 0.800 180.000 2.000
4375 X -c -sx-X 4 0.800 180.000 2.000
4376 X -c -s6-X 6 3.000 0.000 2.000
4377 X -c -sy-X 6 3.000 0.000 2.000
4378 X -c1-c1-X 1 0.000 180.000 2.000 for both triple and single bonds
4379 X -c1-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
4380 X -c1-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
4381 X -cg-cg-X 1 0.000 180.000 2.000 for both triple and single bonds
4382 X -ch-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
4383 X -cg-ch-X 1 0.000 180.000 2.000 for both triple and single bonds
4384 X -c1-c2-X 2 0.000 180.000 2.000
4385 X -c1-c3-X 3 0.000 180.000 2.000
4386 X -c1-ca-X 2 0.000 180.000 2.000
4387 X -c1-cb-X 2 0.000 180.000 2.000
4388 X -c1-cc-X 2 0.000 180.000 2.000
4389 X -c1-cd-X 2 0.000 180.000 2.000
4390 X -c1-ce-X 2 0.000 180.000 2.000
4391 X -c1-cf-X 2 0.000 180.000 2.000
4392 X -c1-cu-X 2 0.000 180.000 2.000
4393 X -c1-cv-X 2 0.000 180.000 2.000
4394 X -c1-cx-X 3 0.000 180.000 2.000
4395 X -c1-cy-X 3 0.000 180.000 2.000
4396 X -c1-n -X 2 0.000 180.000 2.000
4397 X -c1-n2-X 1 0.000 180.000 2.000
4398 X -c1-n3-X 2 0.000 180.000 2.000
4399 X -c1-n4-X 3 0.000 180.000 2.000
4400 X -c1-na-X 2 0.000 180.000 2.000
4401 X -c1-nb-X 2 0.000 180.000 2.000
4402 X -c1-nc-X 2 0.000 180.000 2.000
4403 X -c1-nd-X 2 0.000 180.000 2.000
4404 X -c1-ne-X 2 0.000 180.000 2.000
4405 X -c1-nf-X 2 0.000 180.000 2.000
4406 X -c1-nh-X 2 0.000 180.000 2.000
4407 X -c1-no-X 2 0.000 180.000 2.000
4408 X -c1-oh-X 1 0.000 180.000 2.000
4409 X -c1-os-X 1 0.000 180.000 2.000
4410 X -c1-p2-X 1 0.000 180.000 2.000
4411 X -c1-pb-X 1 0.000 180.000 2.000
4412 X -c1-pc-X 1 0.000 180.000 2.000
4413 X -c1-pd-X 1 0.000 180.000 2.000
4414 X -c1-pe-X 1 0.000 180.000 2.000
4415 X -c1-pf-X 1 0.000 180.000 2.000
4416 X -c1-p3-X 2 0.000 180.000 2.000
4417 X -c1-p4-X 2 0.000 180.000 2.000
4418 X -c1-px-X 2 0.000 180.000 2.000
4419 X -c1-p5-X 3 0.000 180.000 2.000
4420 X -c1-py-X 3 0.000 180.000 2.000
4421 X -c1-s2-X 1 0.000 180.000 2.000
4422 X -c1-sh-X 1 0.000 180.000 2.000
4423 X -c1-ss-X 1 0.000 180.000 2.000
4424 X -c1-s4-X 2 0.000 180.000 2.000
4425 X -c1-sx-X 2 0.000 180.000 2.000
4426 X -c1-s6-X 3 0.000 180.000 2.000
4427 X -c1-sy-X 3 0.000 180.000 2.000
4428 X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
4429 X -c2-ce-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
4430 X -c2-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
4431 X -ce-cf-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
4432 X -ce-ce-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
4433 X -cf-cf-X 4 4.000 180.000 2.000 c2-c2 single bond, parm99
4434 X -cc-cd-X 4 16.000 180.000 2.000 statistic value of parm94
4435 X -cc-cc-X 4 16.000 180.000 2.000 statistic value of parm94
4436 X -cd-cd-X 4 16.000 180.000 2.000 statistic value of parm94
4437 X -c2-c3-X 6 0.000 0.000 2.000 JCC,7,(1986),230
4438 X -c2-ca-X 4 10.200 180.000 2.000 intrpol.bsd.on C6H6
4439 X -c2-n -X 4 2.600 180.000 2.000
4440 X -c2-n2-X 2 8.300 180.000 2.000 double bond, parm99
4441 X -c2-ne-X 2 8.300 180.000 2.000 double bond, parm99
4442 X -c2-nf-X 2 8.300 180.000 2.000 double bond, parm99
4443 X -ce-ne-X 2 1.600 180.000 2.000 single bond
4444 X -cf-nf-X 2 1.600 180.000 2.000 single bond
4445 X -c2-nc-X 2 9.500 180.000 2.000 statistic value from parm94
4446 X -c2-nd-X 2 9.500 180.000 2.000 statistic value from parm94
4447 X -cc-nd-X 2 9.500 180.000 2.000 statistic value from parm94
4448 X -cd-nc-X 2 9.500 180.000 2.000 statistiv value from parm94
4449 X -cc-nc-X 2 9.500 180.000 2.000 statistic value from parm94
4450 X -cd-nd-X 2 9.500 180.000 2.000 statistiv value from parm94
4451 X -c2-n3-X 4 1.200 180.000 2.000 intrpol.
4452 X -c2-n4-X 6 0.000 180.000 3.000 intrpol.
4453 X -c2-na-X 4 2.500 180.000 2.000
4454 X -cc-na-X 4 6.800 180.000 2.000 statistic value from parm94
4455 X -cd-na-X 4 6.800 180.000 2.000 statistic value from parm94
4456 X -c2-nh-X 4 2.700 180.000 2.000
4457 X -c2-no-X 4 3.000 180.000 2.000
4458 X -c2-oh-X 2 2.100 180.000 2.000 parm99
4459 X -c2-os-X 2 2.100 180.000 2.000 parm99
4460 X -c2-p2-X 2 13.300 180.000 2.000 double bond
4461 X -c2-pe-X 2 13.300 180.000 2.000 double bond
4462 X -c2-pf-X 2 13.300 180.000 2.000 double bond
4463 X -ce-pf-X 2 13.300 180.000 2.000 double bond
4464 X -ce-pe-X 2 1.900 180.000 2.000 single bond
4465 X -cf-pf-X 2 1.900 180.000 2.000 single bond
4466 X -c2-pc-X 2 9.500 180.000 2.000 estimated
4467 X -c2-pd-X 2 9.500 180.000 2.000 estimated
4468 X -cc-pc-X 2 9.500 180.000 2.000 estimated
4469 X -cc-pd-X 2 9.500 180.000 2.000 estimated
4470 X -cd-pc-X 2 9.500 180.000 2.000 estimated
4471 X -cd-pd-X 2 9.500 180.000 2.000 estimated
4472 X -c2-p3-X 4 1.800 180.000 2.000
4473 X -c2-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
4474 X -ce-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
4475 X -cf-p4-X 4 26.600 180.000 2.000 c2=p4 double bond !!!
4476 X -c2-px-X 4 1.300 0.000 2.000
4477 X -ce-px-X 4 1.300 0.000 2.000
4478 X -cf-px-X 4 1.300 0.000 2.000
4479 X -c2-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
4480 X -ce-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
4481 X -cf-p5-X 6 39.900 180.000 2.000 c2=p5 double bond !!!
4482 X -c2-py-X 6 8.600 180.000 2.000
4483 X -ce-py-X 6 8.600 180.000 2.000
4484 X -cf-py-X 6 8.600 180.000 2.000
4485 X -c2-sh-X 2 1.000 180.000 2.000
4486 X -c2-ss-X 2 2.200 180.000 2.000
4487 X -c2-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
4488 X -ce-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
4489 X -cf-s4-X 4 26.600 180.000 2.000 c2=s4 double bond !!!
4490 X -c2-sx-X 4 2.400 0.000 2.000
4491 X -ce-sx-X 4 2.400 0.000 2.000
4492 X -cf-sx-X 4 2.400 0.000 2.000
4493 X -c2-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
4494 X -ce-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
4495 X -cf-s6-X 6 39.900 180.000 2.000 c2=s6 double bond !!!
4496 X -c2-sy-X 6 7.600 180.000 2.000
4497 X -ce-sy-X 6 7.600 180.000 2.000
4498 X -cf-sy-X 6 7.600 180.000 2.000
4499 X -c3-c3-X 9 1.400 0.000 3.000 JCC,7,(1986),230
4500 X -cx-cx-X 9 1.400 0.000 3.000 same as X-c3-c3-X
4501 X -cy-cy-X 9 1.400 0.000 3.000 same as X-c3-c3-X
4502 X -c3-ca-X 6 0.000 0.000 2.000 JCC,7,(1986),230
4503 X -c3-n -X 6 0.000 0.000 2.000 JCC,7,(1986),230
4504 X -cx-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
4505 X -cy-n -X 6 0.000 0.000 2.000 same as X-c3-n-X
4506 X -c3-n2-X 6 0.000 0.000 3.000 JCC,7,(1986),230
4507 X -c3-ne-X 6 0.000 0.000 3.000 JCC,7,(1986),230
4508 X -c3-nf-X 6 0.000 0.000 3.000 JCC,7,(1986),230
4509 X -c3-n3-X 6 1.800 0.000 3.000 Junmei et al, 1999
4510 X -c3-n4-X 9 1.400 0.000 3.000 JCC,7,(1986),230
4511 X -c3-na-X 6 0.000 0.000 2.000 JCC,7,(1986),230
4512 X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
4513 X -c3-no-X 6 0.000 0.000 2.000 JCC,7,(1986),230
4514 X -c3-oh-X 3 0.500 0.000 3.000 JCC,7,(1986),230
4515 X -c3-os-X 3 1.150 0.000 3.000 JCC,7,(1986),230
4516 X -c3-p2-X 3 0.800 180.000 2.000
4517 X -c3-pe-X 3 0.800 180.000 2.000
4518 X -c3-pf-X 3 0.800 180.000 2.000
4519 X -c3-p3-X 6 0.800 0.000 3.000
4520 X -c3-p4-X 6 0.800 0.000 3.000
4521 X -c3-px-X 6 0.800 0.000 3.000
4522 X -c3-p5-X 9 0.200 0.000 3.000
4523 X -c3-py-X 9 0.200 0.000 3.000
4524 X -c3-sh-X 3 0.750 0.000 3.000 JCC,7,(1986),230
4525 X -c3-ss-X 3 1.000 0.000 3.000 JCC,7,(1986),230
4526 X -c3-s4-X 6 1.200 0.000 3.000
4527 X -c3-sx-X 6 1.200 0.000 3.000
4528 X -c3-s6-X 9 1.300 0.000 3.000
4529 X -c3-sy-X 9 1.300 0.000 3.000
4530 X -c3-cc-X 6 0.000 0.000 3.000 same as X-c3-ca-X
4531 X -c3-cd-X 6 0.000 0.000 3.000 same as X-c3-ca-X
4532 X -ca-ca-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
4533 X -ca-cc-X 4 14.500 180.000 2.000 added by EAJF Peters
4534 X -ca-cp-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
4535 X -ca-cq-X 4 14.500 180.000 2.000 intrpol.bsd.on C6H6
4536 X -cp-cp-X 4 4.000 180.000 2.000 estimated, intrpol.
4537 X -cq-cq-X 4 4.000 180.000 2.000 estimated, intrpol.
4538 X -ca-n -X 4 1.800 180.000 2.000
4539 X -ca-n2-X 2 0.000 180.000 3.000
4540 X -ca-ne-X 2 0.000 180.000 3.000
4541 X -ca-nf-X 2 0.000 180.000 3.000
4542 X -ca-n4-X 4 7.000 0.000 2.000
4543 X -ca-na-X 4 1.200 180.000 2.000
4544 X -ca-nb-X 2 9.60 180.0 2.000 same as X-CA-NC-X
4545 X -ca-nc-X 2 9.60 180.0 2.000 same as X-CA-NC-X
4546 X -ca-nd-X 2 9.60 180.0 2.000 same as X-CA-NC-X
4547 X -ca-nh-X 4 4.200 180.000 2.000
4548 X -cc-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
4549 X -cd-nh-X 4 4.200 180.000 2.000 same as X-ca-nh-X
4550 X -ca-no-X 4 2.400 180.000 2.000
4551 X -ca-oh-X 2 1.800 180.000 2.000 Junmei et al, 99
4552 X -ca-os-X 2 1.800 180.000 2.000 same as X-ca-oh-X
4553 X -ca-p2-X 2 1.200 180.000 2.000
4554 X -ca-pe-X 2 1.200 180.000 2.000 same as X-ca-p2-X
4555 X -ca-pf-X 2 1.200 180.000 2.000 same as X-ca-p2-X
4556 X -ca-pc-X 2 9.600 180.000 2.000 estimated, intrpol
4557 X -ca-pd-X 2 9.600 180.000 2.000 estimated, intrpol
4558 X -ca-p3-X 4 0.000 180.000 2.000
4559 X -ca-p4-X 4 2.100 180.000 2.000
4560 X -ca-px-X 4 2.100 180.000 2.000 estimated, same as X-ca-p4-X
4561 X -ca-p5-X 6 8.800 180.000 2.000
4562 X -ca-py-X 6 8.800 180.000 2.000 estimated, same as X-ca-p5-X
4563 X -ca-sh-X 2 0.000 180.000 2.000
4564 X -ca-ss-X 2 0.800 180.000 2.000
4565 X -ca-s4-X 4 1.200 0.000 2.000
4566 X -ca-sx-X 4 1.200 0.000 2.000 estimated, same as X-ca-s4-X
4567 X -ca-s6-X 6 7.800 180.000 2.000
4568 X -ca-sy-X 6 7.800 180.000 2.000 estimated, same as X-ca-s6-X
4569 X -n -cc-X 4 6.600 180.000 2.000 statistic value from parm94
4570 X -n -cd-X 4 6.600 180.000 2.000 statistic value from parm94
4571 X -n -n -X 4 4.600 0.000 2.000
4572 X -n -n2-X 2 0.800 0.000 2.000
4573 X -n -ne-X 2 0.800 0.000 2.000
4574 X -n -nf-X 2 0.800 0.000 2.000
4575 X -n -n3-X 4 4.300 0.000 2.000
4576 X -n -n4-X 4 3.800 0.000 2.000
4577 X -n -na-X 4 2.800 0.000 2.000
4578 X -n -nc-X 2 9.600 180.000 2.000 estimated, intrpol.
4579 X -n -nd-X 2 9.600 180.000 2.000 estimated, intrpol.
4580 X -n -nh-X 4 4.400 0.000 2.000
4581 X -n -no-X 4 5.500 180.000 2.000
4582 X -n -oh-X 2 3.000 0.000 2.000
4583 X -n -os-X 2 2.200 0.000 2.000
4584 X -n -p2-X 2 2.000 180.000 2.000
4585 X -n -pe-X 2 2.000 180.000 2.000
4586 X -n -pf-X 2 9.600 180.000 2.000 estimated, intrpol.
4587 X -n -pc-X 2 9.600 180.000 2.000 estimated, intrpol.
4588 X -n -pd-X 2 2.000 180.000 2.000
4589 X -n -p3-X 4 9.000 0.000 2.000
4590 X -n -p4-X 4 1.300 0.000 2.000
4591 X -n -px-X 4 1.300 0.000 2.000
4592 X -n -p5-X 6 13.200 180.000 2.000
4593 X -n -py-X 6 13.200 180.000 2.000
4594 X -n -sh-X 2 2.200 0.000 2.000
4595 X -n -ss-X 2 3.000 0.000 2.000
4596 X -n -s4-X 4 6.000 0.000 3.000
4597 X -n -sx-X 4 6.000 0.000 3.000
4598 X -n -s6-X 6 6.600 180.000 2.000
4599 X -n -sy-X 6 6.600 180.000 2.000
4600 X -n1-c2-X 2 0.000 180.000 2.000
4601 X -n1-c3-X 3 0.000 180.000 2.000
4602 X -n1-ca-X 2 0.000 180.000 2.000
4603 X -n1-cb-X 2 0.000 180.000 2.000
4604 X -n1-cc-X 2 0.000 180.000 2.000
4605 X -n1-cd-X 2 0.000 180.000 2.000
4606 X -n1-ce-X 2 0.000 180.000 2.000
4607 X -n1-cf-X 2 0.000 180.000 2.000
4608 X -n1-cu-X 2 0.000 180.000 2.000
4609 X -n1-cv-X 2 0.000 180.000 2.000
4610 X -n1-cx-X 3 0.000 180.000 2.000
4611 X -n1-cy-X 3 0.000 180.000 2.000
4612 X -n1-n -X 2 0.000 180.000 2.000
4613 X -n1-n1-X 1 0.000 180.000 2.000
4614 X -n1-n2-X 1 0.000 180.000 2.000
4615 X -n1-n3-X 2 0.000 180.000 2.000
4616 X -n1-n4-X 3 0.000 180.000 2.000
4617 X -n1-na-X 2 0.000 180.000 2.000
4618 X -n1-nb-X 2 0.000 180.000 2.000
4619 X -n1-nc-X 2 0.000 180.000 2.000
4620 X -n1-nd-X 2 0.000 180.000 2.000
4621 X -n1-ne-X 2 0.000 180.000 2.000
4622 X -n1-nf-X 2 0.000 180.000 2.000
4623 X -n1-nh-X 2 0.000 180.000 2.000
4624 X -n1-no-X 2 0.000 180.000 2.000
4625 X -n1-oh-X 1 0.000 180.000 2.000
4626 X -n1-os-X 1 0.000 180.000 2.000
4627 X -n1-p2-X 1 0.000 180.000 2.000
4628 X -n1-pb-X 1 0.000 180.000 2.000
4629 X -n1-pc-X 1 0.000 180.000 2.000
4630 X -n1-pd-X 1 0.000 180.000 2.000
4631 X -n1-pe-X 1 0.000 180.000 2.000
4632 X -n1-pf-X 1 0.000 180.000 2.000
4633 X -n1-p3-X 2 0.000 180.000 2.000
4634 X -n1-p4-X 2 0.000 180.000 2.000
4635 X -n1-px-X 2 0.000 180.000 2.000
4636 X -n1-p5-X 3 0.000 180.000 2.000
4637 X -n1-py-X 3 0.000 180.000 2.000
4638 X -n1-s2-X 1 0.000 180.000 2.000
4639 X -n1-sh-X 1 0.000 180.000 2.000
4640 X -n1-ss-X 1 0.000 180.000 2.000
4641 X -n1-s4-X 2 0.000 180.000 2.000
4642 X -n1-sx-X 2 0.000 180.000 2.000
4643 X -n1-s6-X 3 0.000 180.000 2.000
4644 X -n1-sy-X 3 0.000 180.000 2.000
4645 X -n2-n2-X 1 3.000 180.000 -2.000 double bond
4646 X -n2-n2-X 1 2.800 0.000 1.000 double bond
4647 X -n2-ne-X 1 3.000 180.000 -2.000 double bond
4648 X -n2-ne-X 1 2.800 0.000 1.000 double bond
4649 X -n2-nf-X 1 3.000 180.000 -2.000 double bond
4650 X -n2-nf-X 1 2.800 0.000 1.000 double bond
4651 X -ne-nf-X 1 3.000 180.000 -2.000 double bond
4652 X -ne-nf-X 1 2.800 0.000 1.000 double bond
4653 X -ne-ne-X 1 1.200 180.000 2.000 single bond, intrpol
4654 X -nf-nf-X 1 1.200 180.000 2.000 single bond, intrpol
4655 X -nc-nc-X 1 4.000 180.000 2.000 estimated, intrpol
4656 X -nd-nd-X 1 4.000 180.000 2.000 estimated, intrpol
4657 X -nc-nd-X 1 4.000 180.000 2.000 estimated, intrpol
4658 X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
4659 X -n2-nc-X 1 2.800 0.000 1.000
4660 X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X
4661 X -n2-nd-X 1 2.800 0.000 1.000
4662 X -n2-n3-X 2 12.200 180.000 2.000
4663 X -ne-n3-X 2 12.200 180.000 2.000
4664 X -nf-n3-X 2 12.200 180.000 2.000
4665 X -n2-n4-X 3 24.000 180.000 2.000
4666 X -ne-n4-X 3 24.000 180.000 2.000
4667 X -nf-n4-X 3 24.000 180.000 2.000
4668 X -n2-na-X 2 3.400 180.000 2.000
4669 X -ne-na-X 2 3.400 180.000 2.000
4670 X -nf-na-X 2 3.400 180.000 2.000
4671 X -na-nc-X 2 9.600 180.000 2.000 estimated, intrpol.
4672 X -na-nd-X 2 9.600 180.000 2.000 estimated, intrpol.
4673 X -n2-nh-X 2 5.600 180.000 2.000
4674 X -ne-nh-X 2 5.600 180.000 2.000
4675 X -nf-nh-X 2 5.600 180.000 2.000
4676 X -n2-no-X 2 1.500 180.000 2.000
4677 X -ne-no-X 2 1.500 180.000 2.000
4678 X -nf-no-X 2 1.500 180.000 2.000
4679 X -n2-oh-X 1 3.200 180.000 2.000
4680 X -ne-oh-X 1 3.200 180.000 2.000
4681 X -nf-oh-X 1 3.200 180.000 2.000
4682 X -n2-os-X 1 3.000 180.000 2.000
4683 X -ne-os-X 1 3.000 180.000 2.000
4684 X -nf-os-X 1 3.000 180.000 2.000
4685 X -nc-os-X 1 4.800 180.000 2.000 estimated, intrpol.
4686 X -nc-ss-X 1 4.800 180.000 2.000 estimated, intrpol.
4687 X -n2-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
4688 X -n2-pe-X 1 5.400 180.000 2.000 estimated, intrpol.
4689 X -n2-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
4690 X -ne-pf-X 1 5.400 180.000 2.000 estimated, intrpol.
4691 X -n2-pc-X 1 5.400 180.000 2.000 estimated, intrpol.
4692 X -n2-pd-X 1 5.400 180.000 2.000 estimated, intrpol.
4693 X -nc-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
4694 X -nd-p2-X 1 5.400 180.000 2.000 estimated, intrpol.
4695 X -nc-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
4696 X -nd-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
4697 X -nd-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
4698 X -nc-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
4699 X -ne-pe-X 1 0.600 0.000 1.000 single bond
4700 X -nf-pf-X 1 0.600 0.000 1.000 single bond
4701 X -n2-p3-X 2 4.200 180.000 2.000
4702 X -n2-p4-X 2 13.300 180.000 2.000 estimated !!!
4703 X -ne-p4-X 2 13.300 180.000 2.000 estimated !!!
4704 X -nf-p4-X 2 13.300 180.000 2.000 estimated !!!
4705 X -n2-p5-X 3 20.000 180.000 2.000 estimated !!!
4706 X -ne-p5-X 3 3.000 180.000 3.000
4707 X -nf-p5-X 3 3.000 180.000 3.000
4708 X -ne-px-X 3 3.000 180.000 3.000
4709 X -nf-px-X 3 3.000 180.000 3.000
4710 X -n2-sh-X 1 2.100 180.000 2.000
4711 X -ne-sh-X 1 2.100 180.000 2.000
4712 X -nf-sh-X 1 2.100 180.000 2.000
4713 X -n2-ss-X 1 2.800 180.000 -2.000
4714 X -n2-ss-X 1 1.300 180.000 1.000
4715 X -ne-ss-X 1 2.800 180.000 -2.000
4716 X -ne-ss-X 1 1.300 180.000 1.000
4717 X -nf-ss-X 1 2.800 180.000 -2.000
4718 X -nf-ss-X 1 1.300 180.000 1.000
4719 X -n2-s4-X 2 13.300 180.000 2.000 estimated !!!
4720 X -ne-sx-X 2 3.000 180.000 3.000
4721 X -nf-sx-X 2 3.000 180.000 3.000
4722 X -n2-s6-X 3 20.000 180.000 2.000 estimated !!!
4723 X -ne-sy-X 3 1.500 180.000 -3.000
4724 X -ne-sy-X 3 20.400 180.000 1.000
4725 X -nf-sy-X 3 1.500 180.000 -3.000
4726 X -nf-sy-X 3 20.400 180.000 1.000
4727 X -n3-n3-X 4 9.000 0.000 2.000
4728 X -n3-n4-X 6 1.500 0.000 3.000
4729 X -n3-na-X 4 6.400 0.000 2.000
4730 X -n3-nh-X 4 7.600 0.000 2.000
4731 X -n3-no-X 4 16.000 180.000 2.000
4732 X -n3-oh-X 1 2.200 0.000 2.000
4733 X -n3-os-X 1 1.800 0.000 2.000
4734 X -n3-p2-X 2 6.400 180.000 2.000
4735 X -n3-pe-X 2 6.400 180.000 2.000
4736 X -n3-pf-X 2 6.400 180.000 2.000
4737 X -n3-p3-X 4 9.400 0.000 2.000
4738 X -n3-p4-X 4 8.400 180.000 2.000
4739 X -n3-px-X 4 8.400 180.000 2.000
4740 X -n3-p5-X 6 18.000 180.000 2.000
4741 X -n3-py-X 6 18.000 180.000 2.000
4742 X -n3-sh-X 1 3.100 0.000 2.000
4743 X -n3-ss-X 1 2.600 0.000 2.000
4744 X -n3-s4-X 4 15.000 0.000 2.000
4745 X -n3-sx-X 4 15.000 0.000 2.000
4746 X -n3-s6-X 6 18.800 0.000 2.000
4747 X -n3-sy-X 6 18.800 0.000 2.000
4748 X -n4-n4-X 9 1.700 0.000 3.000
4749 X -n4-na-X 6 1.400 0.000 3.000
4750 X -n4-nh-X 6 1.100 0.000 3.000
4751 X -n4-no-X 6 0.500 180.000 3.000
4752 X -n4-oh-X 3 1.000 0.000 3.000
4753 X -n4-os-X 3 1.700 0.000 3.000
4754 X -n4-p2-X 3 0.500 180.000 3.000
4755 X -n4-pe-X 3 0.500 180.000 3.000
4756 X -n4-pf-X 3 0.500 180.000 3.000
4757 X -n4-p3-X 6 0.900 0.000 3.000
4758 X -n4-p4-X 4 0.200 0.000 3.000
4759 X -n4-px-X 4 0.200 0.000 3.000
4760 X -n4-p5-X 9 0.800 0.000 3.000
4761 X -n4-py-X 9 0.800 0.000 3.000
4762 X -n4-sh-X 3 2.000 0.000 3.000
4763 X -n4-ss-X 3 1.000 0.000 3.000
4764 X -n4-s4-X 6 1.700 0.000 3.000
4765 X -n4-sx-X 6 1.700 0.000 3.000
4766 X -n4-s6-X 9 1.200 0.000 3.000
4767 X -n4-sy-X 9 1.200 0.000 3.000
4768 X -na-na-X 4 3.600 0.000 2.000
4769 X -na-nh-X 4 4.800 0.000 2.000
4770 X -na-no-X 4 24.000 180.000 2.000
4771 X -na-oh-X 2 2.000 0.000 2.000
4772 X -na-os-X 2 1.300 0.000 2.000
4773 X -na-p2-X 1 1.000 180.000 2.000
4774 X -na-pe-X 1 1.000 180.000 2.000
4775 X -na-pf-X 1 1.000 180.000 2.000
4776 X -na-p3-X 4 5.800 0.000 2.000
4777 X -na-p4-X 4 4.400 0.000 3.000
4778 X -na-px-X 4 4.400 0.000 3.000
4779 X -na-p5-X 6 5.000 180.000 2.000
4780 X -na-py-X 6 5.000 180.000 2.000
4781 X -na-sh-X 2 3.600 0.000 2.000
4782 X -na-ss-X 2 15.600 0.000 2.000
4783 X -na-s4-X 4 4.200 0.000 2.000
4784 X -na-sx-X 4 4.200 0.000 2.000
4785 X -na-s6-X 6 22.000 180.000 2.000
4786 X -na-sy-X 6 22.000 180.000 2.000
4787 X -nh-nh-X 4 7.200 180.000 3.000
4788 X -nh-no-X 4 10.200 180.000 2.000
4789 X -nh-oh-X 2 3.000 0.000 2.000
4790 X -nh-os-X 2 3.000 0.000 1.000
4791 X -nh-p2-X 2 2.800 180.000 2.000
4792 X -nh-pe-X 2 2.800 180.000 2.000
4793 X -nh-pf-X 2 2.800 180.000 2.000
4794 X -nh-p3-X 4 9.400 0.000 2.000
4795 X -nh-p4-X 4 4.700 0.000 3.000
4796 X -nh-px-X 4 4.700 0.000 3.000
4797 X -nh-p5-X 6 4.800 0.000 2.000
4798 X -nh-py-X 6 4.800 0.000 2.000
4799 X -nh-sh-X 2 3.200 0.000 2.000
4800 X -nh-ss-X 2 4.200 0.000 2.000
4801 X -nh-s4-X 4 3.000 0.000 -2.000
4802 X -nh-s4-X 4 0.400 180.000 3.000
4803 X -nh-sx-X 4 3.000 0.000 -2.000
4804 X -nh-sx-X 4 0.400 180.000 3.000
4805 X -nh-s6-X 6 0.600 180.000 2.000
4806 X -nh-sy-X 6 0.600 180.000 2.000
4807 X -no-no-X 4 1.600 180.000 -4.000
4808 X -no-no-X 4 7.200 180.000 2.000
4809 X -no-oh-X 2 7.800 180.000 2.000
4810 X -no-os-X 2 6.000 180.000 2.000
4811 X -no-p2-X 1 0.300 180.000 2.000
4812 X -no-pe-X 1 0.300 180.000 2.000
4813 X -no-pf-X 1 0.300 180.000 2.000
4814 X -no-p3-X 4 7.600 180.000 2.000
4815 X -no-p4-X 4 2.300 180.000 2.000
4816 X -no-px-X 4 2.300 180.000 2.000
4817 X -no-p5-X 6 14.400 0.000 -2.000
4818 X -no-p5-X 6 2.400 0.000 3.000
4819 X -no-py-X 6 14.400 0.000 -2.000
4820 X -no-py-X 6 2.400 0.000 3.000
4821 X -no-sh-X 2 4.600 180.000 2.000
4822 X -no-ss-X 2 5.400 180.000 2.000
4823 X -no-s4-X 4 10.400 180.000 2.000
4824 X -no-sx-X 4 10.400 180.000 2.000
4825 X -no-s6-X 6 2.000 0.000 2.000
4826 X -no-sy-X 6 2.000 0.000 2.000
4827 X -oh-oh-X 1 1.600 0.000 2.000
4828 X -oh-os-X 1 1.600 0.000 2.000
4829 X -oh-p2-X 1 1.500 180.000 2.000
4830 X -oh-pe-X 1 1.500 180.000 2.000
4831 X -oh-pf-X 1 1.500 180.000 2.000
4832 X -oh-p3-X 2 0.800 180.000 3.000
4833 X -oh-p4-X 2 1.400 0.000 1.000
4834 X -oh-px-X 2 1.400 0.000 1.000
4835 X -oh-p5-X 3 1.600 0.000 3.000
4836 X -oh-py-X 3 1.600 0.000 3.000
4837 X -oh-sh-X 1 2.400 0.000 2.000
4838 X -oh-ss-X 1 2.400 0.000 2.000
4839 X -oh-s4-X 2 10.000 0.000 1.000
4840 X -oh-sx-X 2 10.000 0.000 1.000
4841 X -oh-s6-X 3 28.500 180.000 1.000
4842 X -oh-sy-X 3 28.500 180.000 1.000
4843 X -os-os-X 1 1.000 0.000 1.000
4844 X -os-ss-X 1 2.200 0.000 2.000
4845 X -os-sh-X 1 1.800 0.000 2.000
4846 X -os-s4-X 2 3.300 0.000 3.000
4847 X -os-sx-X 2 3.300 0.000 3.000
4848 X -os-s6-X 3 3.600 180.000 2.000
4849 X -os-sy-X 3 3.600 180.000 2.000
4850 X -os-p2-X 1 3.000 180.000 -2.000
4851 X -os-p2-X 1 2.000 180.000 1.000
4852 X -os-pe-X 1 3.000 180.000 -2.000
4853 X -os-pe-X 1 2.000 180.000 1.000
4854 X -os-pf-X 1 3.000 180.000 -2.000
4855 X -os-pf-X 1 2.000 180.000 1.000
4856 X -os-p3-X 2 4.400 0.000 2.000
4857 X -os-p4-X 2 2.100 180.000 2.000
4858 X -os-px-X 2 2.100 180.000 2.000
4859 X -os-p5-X 3 2.400 0.000 2.000
4860 X -os-py-X 3 2.400 0.000 2.000
4861 X -p2-p2-X 1 6.600 180.000 2.000 estimated, intrpol.
4862 X -p2-pe-X 1 6.600 180.000 2.000 estimated, intrpol.
4863 X -p2-pf-X 1 6.600 180.000 2.000 estimated, intrpol.
4864 X -p2-pc-X 1 6.600 180.000 2.000 estimated, intrpol.
4865 X -p2-pd-X 1 6.600 180.000 2.000 estimated, intrpol.
4866 X -pe-pe-X 1 1.200 180.000 2.000 single bond
4867 X -pf-pf-X 1 1.200 180.000 2.000 single bond
4868 X -pc-pc-X 1 7.200 180.000 2.000 estimated, intrpol.
4869 X -pd-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
4870 X -pc-pd-X 1 7.200 180.000 2.000 estimated, intrpol.
4871 X -p2-p3-X 2 2.400 0.000 1.000
4872 X -pe-p3-X 2 2.400 0.000 1.000
4873 X -pf-p3-X 2 2.400 0.000 1.000
4874 X -p2-p4-X 2 13.300 180.000 2.000 estimated !!!
4875 X -pe-px-X 2 4.900 0.000 2.000
4876 X -pf-px-X 2 4.900 0.000 2.000
4877 X -p2-p5-X 3 20.000 180.000 2.000 estimated !!!
4878 X -pe-py-X 3 5.700 0.000 1.000
4879 X -pf-py-X 3 5.700 0.000 1.000
4880 X -p2-sh-X 1 1.400 180.000 2.000
4881 X -pe-sh-X 1 1.400 180.000 2.000
4882 X -pf-sh-X 1 1.400 180.000 2.000
4883 X -p2-ss-X 1 1.400 180.000 2.000
4884 X -pe-ss-X 1 1.400 180.000 2.000
4885 X -pf-ss-X 1 1.400 180.000 2.000
4886 X -p2-s4-X 2 13.300 180.000 2.000 estimated !!!
4887 X -pe-sx-X 2 3.000 0.000 2.000
4888 X -pf-sx-X 2 3.000 0.000 2.000
4889 X -p2-s6-X 3 20.000 180.000 2.000 estimated !!!
4890 X -pe-sy-X 3 1.200 180.000 3.000
4891 X -pf-sy-X 3 1.200 180.000 3.000
4892 X -p3-p3-X 4 2.000 0.000 3.000
4893 X -p3-p4-X 4 3.600 0.000 1.000
4894 X -p3-px-X 4 3.600 0.000 1.000
4895 X -p3-p5-X 6 11.000 180.000 2.000
4896 X -p3-py-X 6 11.000 180.000 2.000
4897 X -p3-sh-X 2 9.200 0.000 2.000
4898 X -p3-ss-X 2 2.300 0.000 3.000
4899 X -p3-ss-X 2 2.300 0.000 3.000
4900 X -p3-s4-X 4 15.400 0.000 2.000
4901 X -p3-sx-X 4 15.400 0.000 2.000
4902 X -p3-s6-X 6 1.600 0.000 3.000
4903 X -p3-sy-X 6 1.600 0.000 3.000
4904 X -p4-p4-X 4 26.600 180.000 2.000 estimated !!!
4905 X -px-px-X 4 5.800 180.000 2.000
4906 X -p4-p5-X 6 39.900 180.000 2.000 estimated !!!
4907 X -px-py-X 6 1.900 180.000 2.000
4908 X -p4-s4-X 4 26.600 180.000 2.000 estimated !!!
4909 X -px-sx-X 4 3.400 0.000 1.000
4910 X -p4-s6-X 6 39.900 180.000 2.000 estimated !!!
4911 X -px-sy-X 6 0.700 0.000 3.000
4912 X -p4-sh-X 2 0.500 180.000 1.000
4913 X -px-sh-X 2 0.500 180.000 1.000
4914 X -p4-ss-X 2 1.200 180.000 2.000
4915 X -px-ss-X 2 1.200 180.000 2.000
4916 X -p5-p5-X 9 60.000 180.000 2.000 estimated !!!
4917 X -py-py-X 9 5.400 0.000 2.000
4918 X -p5-sh-X 3 0.900 0.000 3.000
4919 X -py-sh-X 3 0.900 0.000 3.000
4920 X -p5-ss-X 3 11.400 180.000 2.000
4921 X -py-ss-X 3 11.400 180.000 2.000
4922 X -p5-s4-X 6 40.000 180.000 2.000 estimated !!!
4923 X -py-sx-X 6 1.600 0.000 3.000
4924 X -p5-s6-X 9 60.000 180.000 2.000 estimated !!!
4925 X -py-sy-X 9 2.500 0.000 3.000
4926 X -sh-sh-X 1 5.600 0.000 3.000
4927 X -sh-ss-X 1 5.300 0.000 3.000
4928 X -sh-s4-X 2 1.400 0.000 3.000
4929 X -sh-sx-X 2 1.400 0.000 3.000
4930 X -sh-s6-X 3 14.000 180.000 2.000
4931 X -sh-sy-X 3 14.000 180.000 2.000
4932 X -ss-ss-X 1 0.000 0.000 3.000
4933 X -ss-s4-X 2 0.600 0.000 3.000
4934 X -ss-sx-X 2 0.600 0.000 3.000
4935 X -ss-s6-X 3 9.200 180.000 2.000
4936 X -ss-sy-X 3 9.200 180.000 2.000
4937 X -s4-s4-X 4 26.600 180.000 2.000 estimated !!!
4938 X -sx-sx-X 4 2.500 0.000 3.000
4939 X -s4-s6-X 6 40.000 180.000 2.000 estimated !!!
4940 X -sx-sy-X 6 26.000 180.000 2.000
4941 X -s6-s6-X 9 60.000 180.000 2.000 estimated !!!
4942 X -sy-sy-X 9 1.400 180.000 2.000
4943 c3-c -sh-hs 1 2.250 180.000 -2.000
4944 c3-c -sh-hs 1 1.300 180.000 1.000
4945 c2-c2-ss-c3 1 1.100 180.000 -2.000
4946 c2-c2-ss-c3 1 0.700 180.000 3.000
4947 c2-c2-n -c 1 0.650 180.000 -2.000
4948 c2-c2-n -c 1 1.200 180.000 1.000
4949 c -n -p2-c2 1 1.000 180.000 -2.000
4950 c -n -p2-c2 1 1.900 180.000 1.000
4951 n -c3-c -n 1 1.700 180.000 -1.
4952 n -c3-c -n 1 2.000 180.000 2.
4953 c -n -c3-c 1 0.850 180.000 -2.
4954 c -n -c3-c 1 0.800 0.000 1.
4955 c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94
4956 c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94
4957 c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94
4958 c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94
4959 c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94
4960 c2-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94
4961 c2-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94
4962 ce-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94
4963 ce-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94
4964 cf-ne-p5-o 1 2.30 0.0 1. phi,psi,parm94
4965 cf-nf-p5-o 1 2.30 0.0 1. phi,psi,parm94
4966 hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230
4967 hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE
4968 c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230
4969 c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230
4970 c3-n3-nh-ca 1 1.90 0.0 -2.
4971 c3-n3-nh-ca 1 1.90 0.0 3.
4972 c3-n3-p5-o 1 3.00 180.0 -2.
4973 c3-n3-p5-o 1 2.30 0.0 3.
4974 ca-nh-oh-ho 1 1.20 0.0 -1.
4975 ca-nh-oh-ho 2 3.00 0.0 2.
4976 oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
4977 oh-p5-os-c3 1 1.20 0.0 2. gg&gt ene.631g*/mp2
4978 os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230
4979 os-p5-os-c3 1 1.20 0.0 2. gg&gt ene.631g*/mp2
4980 h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
4981 h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
4982 hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999
4983 hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999
4984 hc-c3-c3-hc 1 0.15 0.0 3. Junmei et al, 1999
4985 hc-c3-c3-c3 1 0.16 0.0 3. Junmei et al, 1999
4986 hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999
4987 hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999
4988 ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999
4989 ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999
4990 ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999
4991 ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999
4992 c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999
4993 c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999
4994 c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999
4995 c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999
4996 c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999
4997 c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999
4998 c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999
4999 c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999
5000 c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999
5001 c3-c3-os-c3 1 0.383 0.0 -3.
5002 c3-c3-os-c3 1 0.1 180.0 2.
5003 c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999
5004 c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999
5005 c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999
5006 c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999
5007 c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999
5008 c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK
5009 c3-os-c3-na 1 0.65 0.0 2. Piotr et al.
5010 o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999
5011 o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999
5012 os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK
5013 os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK
5014 os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK
5015 os-c3-c3-os 1 1.175 0.0 2. Piotr et al.
5016 os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
5017 os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
5018 oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK
5019 oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK
5020 f -c3-c3-f 1 1.20 180.0 1. Junmei et al, 1999
5021 cl-c3-c3-cl 1 0.45 180.0 1. Junmei et al, 1999
5022 br-c3-c3-br 1 0.00 180.0 1. Junmei et al, 1999
5023 h1-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
5024 h1-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
5025 h1-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
5026 h1-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
5027 h1-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
5028 hc-c3-c3-os 1 0.25 0.0 1. Junmei et al, 1999
5029 hc-c3-c3-oh 1 0.25 0.0 1. Junmei et al, 1999
5030 hc-c3-c3-f 1 0.19 0.0 1. Junmei et al, 1999
5031 hc-c3-c3-cl 1 0.25 0.0 1. Junmei et al, 1999
5032 hc-c3-c3-br 1 0.55 0.0 1. Junmei et al, 1999
5033
5034 X -o -c -o 1.1 180. 2. JCC,7,(1986),230
5035 X -X -c -o 10.5 180. 2. JCC,7,(1986),230
5036 X -X -ca-ha 1.1 180. 2. bsd.on C6H6 nmodes
5037 X -X -n -hn 1.1 180. 2. JCC,7,(1986),230
5038 X -X -n2-hn 1.1 180. 2. JCC,7,(1986),230
5039 X -X -na-hn 1.1 180. 2. JCC,7,(1986),230
5040 X -c3-n -c3 1.1 180. 2. JCC,7,(1986),230
5041 X -n2-ca-n2 10.5 180. 2. JCC,7,(1986),230
5042 c -c2-c2-c3 1.1 180. 2. dac guess, 9/94
5043 c -ca-ca-c3 1.1 180. 2. dac guess, 9/94
5044 c -c3-n -hn 1.1 180. 2. Junmei et al.1999
5045 c -c3-n -o 1.1 180. 2. Junmei et al.1999
5046 c2-c2-na-c3 1.1 180. 2.
5047 c2-c -c2-c3 1.1 180. 2.
5048 c3-o -c -oh 1.1 180. 2.
5049 c2-c3-c2-hc 1.1 180. 2. Junmei et al.1999
5050 c2-c3-ca-hc 1.1 180. 2. Junmei et al.1999
5051 c2-hc-c -o 1.1 180. 2. Junmei et al.1999
5052 c3-o -c -oh 1.1 180. 2.
5053 c3-c2-c2-n2 1.1 180. 2.
5054 c3-c2-c2-na 1.1 180. 2.
5055 c3-ca-ca-n2 1.1 180. 2.
5056 c3-ca-ca-na 1.1 180. 2.
5057 ca-ca-ca-c2 1.1 180. 2.
5058 ca-ca-ca-c3 1.1 180. 2.
5059 ca-ca-ca-f 1.1 180. 2. Junmei et al.1999
5060 ca-ca-ca-cl 1.1 180. 2. Junmei et al.1999
5061 ca-ca-ca-br 1.1 180. 2. Junmei et al.1999
5062 ca-ca-ca-i 1.1 180. 2. Junmei et al.1999
5063 ca-ca-c -oh 1.1 180. 2. (not used in tyr!)
5064 ca-ca-na-c3 1.1 180. 2.
5065 ca-c -ca-c3 1.1 180. 2.
5066 ca-hc-c -o 1.1 180. 2. Junmei et al.1999
5067 ca-n2-ca-n2 1.1 180. 2. dac, 10/94
5068 hc-o -c -oh 1.1 180. 2. Junmei et al.1999
5069 hc-o -c -os 1.1 180. 2.
5070 n2-c2-ca-n2 1.1 180. 2. dac guess, 9/94
5071 n2-ca-ca-c3 1.1 180. 2.
5072 n2-ca-ca-n2 1.1 180. 2. dac guess, 9/94
5073 na-ca-ca-c3 1.1 180. 2.
5074 na-n2-ca-n2 1.1 180. 2. dac, 10/94
5075
5076 hw ow 0000. 0000. 4. flag for fast water
5077
5078 n na n2
5079
5080 MOD4 RE
5081 h1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963
5082 h2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963
5083 h3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963
5084 h4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor
5085 h5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor
5086 ha 1.4590 0.0150 Spellmeyer
5087 hc 1.4870 0.0157 OPLS
5088 hn 0.6000 0.0157 !Ferguson base pair geom.
5089 ho 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
5090 hp 0.6000 0.0157 same to hs (be careful !)
5091 hs 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP
5092 hw 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
5093 hx 1.1000 0.0157 Veenstra et al JCC,8,(1992),963
5094 o 1.6612 0.2100 OPLS
5095 oh 1.7210 0.2104 OPLS
5096 os 1.6837 0.1700 OPLS ether
5097 ow 1.7683 0.1520 TIP3P water model
5098 c 1.9080 0.0860 OPLS
5099 c1 1.9080 0.0860 cp C
5100 c2 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C
5101 c3 1.9080 0.1094 OPLS
5102 ca 1.9080 0.0860 OPLS
5103 cc 1.9080 0.0860 OPLS
5104 cd 1.9080 0.0860 OPLS
5105 ce 1.9080 0.0860 OPLS
5106 cf 1.9080 0.0860 OPLS
5107 cg 1.9080 0.0860 OPLS
5108 ch 1.9080 0.0860 OPLS
5109 cp 1.9080 0.0860 OPLS
5110 cq 1.9080 0.0860 OPLS
5111 cu 1.9080 0.0860 OPLS
5112 cv 1.9080 0.0860 OPLS
5113 cx 1.9080 0.0860 OPLS
5114 cy 1.9080 0.0860 OPLS
5115 n 1.8240 0.1700 OPLS
5116 n1 1.8240 0.1700 OPLS
5117 n2 1.8240 0.1700 OPLS
5118 n3 1.8240 0.1700 OPLS
5119 n4 1.8240 0.1700 OPLS
5120 na 1.8240 0.1700 OPLS
5121 nb 1.8240 0.1700 OPLS
5122 nc 1.8240 0.1700 OPLS
5123 nd 1.8240 0.1700 OPLS
5124 ne 1.8240 0.1700 OPLS
5125 nf 1.8240 0.1700 OPLS
5126 nh 1.8240 0.1700 OPLS
5127 no 1.8240 0.1700 OPLS
5128 s 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5129 s2 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5130 s4 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5131 s6 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5132 sx 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5133 sy 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5134 sh 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5135 ss 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
5136 p2 2.1000 0.2000 JCC,7,(1986),230;
5137 p3 2.1000 0.2000 JCC,7,(1986),230;
5138 p4 2.1000 0.2000 JCC,7,(1986),230;
5139 p5 2.1000 0.2000 JCC,7,(1986),230;
5140 pb 2.1000 0.2000 JCC,7,(1986),230;
5141 px 2.1000 0.2000 JCC,7,(1986),230;
5142 py 2.1000 0.2000 JCC,7,(1986),230;
5143 f 1.75 0.061 Gough et al. JCC 13,(1992),963.
5144 cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3
5145 br 2.22 0.320 Junmei
5146 i 2.35 0.40 JCC,7,(1986),230;
5147
5148 END
5149
5150
5151
5152 ----------------------------------------------------------------------------
5153 Miscellaneous
5154 !!!! gaff is still in development, for some molecules, the current version
5155 may have some problems. Please find the latest parameter file from
5156 www.amber.ucsf.edu/antechamber.html
5157
5158 (1) Parameters for p4 are not enough
5159 (2) For bond lengty, bond angle and torsional angle parameters, hc and ha
5160 are the generic names of aliphatic and aromatic hydrogen connected
5161 to carbon, respectively.
5162 (3) Defination priority of nitrogen: n>n3, n>n4, n>nh, n2>n, no>n, na>n
5163 n4>nh
5164 (5) Although the four atom types are same, maybe there are several different
5165 parameters correspond to different bond types. You may need to use
5166 additional atom types to apply them correctly (with antechamber package,
5167 you can easily do this).
5168 (4) Polarizabilities: mg2+ 0.120, f- 0.9743
5169 ----------------------------------------------------------------------------