Mercurial > repos > marcel > caddsuite_linux_x86_64

comparison CADDSuite-1.0/data/fragments/A.db @ 14:55c32b55c2c2

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Uploaded Version 1.1
author marcel
date Thu, 12 Jan 2012 11:00:43 -0500
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13:cce3667779c2 14:55c32b55c2c2
1 <node>A
2 <node>Names
3 <node>Adenine</node>
4 <node>Adenin</node>
5 <node>A</node>
6 </node>
7 <node>Atoms
8 <node>P<value>P 23.872 39.165 31.119</value></node>
9 <node>O1P<value>O 25.231 39.217 30.523</value></node>
10 <node>O2P<value>O 22.847 40.110 30.636</value></node>
11 <node>O5*<value>O 24.015 39.407 32.681</value></node>
12 <node>C5*<value>C 23.898 38.444 33.717</value></node>
13 <node>1H5*<value>H 23.427 37.536 33.341</value></node>
14 <node>2H5*<value>H 23.266 38.889 34.485</value></node>
15 <node>C4*<value>C 25.259 38.091 34.326</value></node>
16 <node>H4*<value>H 25.156 37.622 35.304</value></node>
17 <node>O4*<value>O 25.979 37.144 33.552</value></node>
18 <node>C3*<value>C 26.180 39.302 34.326</value></node>
19 <node>H3*<value>H 26.158 39.977 33.470</value></node>
20 <node>O3*<value>O 25.805 40.074 35.470</value></node>
21 <node>C2*<value>C 27.544 38.641 34.414</value></node>
22 <node>1H2*<value>H 28.301 39.314 34.011</value></node>
23 <node>2H2*<value>H 27.774 38.419 35.456</value></node>
24 <node>C1*<value>C 27.277 37.165 34.164</value></node>
25 <node>H1*<value>H 27.382 36.562 35.066</value></node>
26 <node>N9<value>N 28.236 36.536 33.230</value></node>
27 <node>C8<value>C 28.440 36.783 31.901</value></node>
28 <node>H8<value>H 27.912 37.594 31.421</value></node>
29 <node>N7<value>N 29.329 36.020 31.347</value></node>
30 <node>C5<value>C 29.751 35.206 32.384</value></node>
31 <node>C6<value>C 30.698 34.181 32.452</value></node>
32 <node>N6<value>N 31.417 33.777 31.410</value></node>
33 <node>1H6<value>H 32.088 33.030 31.518</value></node>
34 <node>2H6<value>H 31.292 34.217 30.509</value></node>
35 <node>N1<value>N 30.867 33.595 33.636</value></node>
36 <node>C2<value>C 30.158 33.991 34.674</value></node>
37 <node>2H<value>H 30.296 33.518 35.635</value></node>
38 <node>N3<value>N 29.245 34.933 34.744</value></node>
39 <node>C4<value>C 29.090 35.512 33.538</value></node>
40 </node>
41 <node>Bonds
42 <node>1<value>P O1P s</value></node>
43 <node>2<value>P O2P d</value></node>
44 <node>3<value>P O5* s</value></node>
45 <node>4<value>O5* C5* s</value></node>
46 <node>5<value>C5* C4* s</value></node>
47 <node>6<value>C4* O4* s</value></node>
48 <node>7<value>C4* C3* s</value></node>
49 <node>8<value>C3* O3* s</value></node>
50 <node>9<value>C3* C2* s</value></node>
51 <node>10<value>C2* C1* s</value></node>
52 <node>11<value>C1* O4* s</value></node>
53 <node>12<value>C1* N9 s</value></node>
54 <node>13<value>N9 C8 s</value></node>
55 <node>14<value>C8 N7 d</value></node>
56 <node>15<value>N7 C5 s</value></node>
57 <node>16<value>C5 C6 s</value></node>
58 <node>17<value>C5 C4 d</value></node>
59 <node>18<value>C4 N9 s</value></node>
60 <node>19<value>C6 N6 s</value></node>
61 <node>20<value>C6 N1 d</value></node>
62 <node>21<value>N1 C2 s</value></node>
63 <node>22<value>C2 N3 d</value></node>
64 <node>23<value>N3 C4 s</value></node>
65 <node>24<value>C5* 1H5* s</value></node>
66 <node>25<value>C5* 2H5* s</value></node>
67 <node>26<value>C4* H4* s</value></node>
68 <node>27<value>C1* H1* s</value></node>
69 <node>28<value>C3* H3* s</value></node>
70 <node>29<value>C2* 1H2* s</value></node>
71 <node>30<value>C2* 2H2* s</value></node>
72 <node>31<value>C8 H8 s</value></node>
73 <node>32<value>N6 1H6 s</value></node>
74 <node>33<value>N6 2H6 s</value></node>
75 <node>34<value>C2 2H s</value></node>
76 </node>
77 <node>Connections
78 <node>5-term<value>P 3-term s 1.62 0.5</value></node>
79 <node>3-term<value>O3* 5-term s 1.62 0.5</value></node>
80 </node>
81 <node>Properties
82 <node>NUCLEOTIDE</node>
83 </node>
84 <node>Variants
85 <node>A-M
86 <node>Properties
87 <node>5_PRIME</node>
88 <node>3_PRIME</node>
89 </node>
90 </node>
91 <node>Default
92 <node>Properties
93 </node>
94 </node>
95 <node>A-3
96 <node>Properties
97 <node>3_PRIME</node>
98 </node>
99 </node>
100 <node>A-5
101 <node>Properties
102 <node>5_PRIME</node>
103 </node>
104 </node>
105 </node>
106 </node>
107