0  B7R1.2  CC1COC(=O)O1 D05633 [0,1,0,0,0,0|3,0,0]=4
1  B7R1.2  O=C1CCC(=O)N1 D08532 [0,1,0,0,0,0|2,0,0]=3
2  B7R1.4  N[C@H]1CONC1=O D04706 [0,1,0,0,0,0|1,1,0]=3
3  B7R1.4  [C@@H]1(N)CONC1=O D00877 [0,1,0,0,0,0|1,1,0]=3
4  B5R0.1  CC(O)CCO D10695 [0,0,1,0,0,0|0,1,2]=4
5  B5R0.1  CCCC(=O)[O-] D08998 [0,0,1,0,0,0|2,0,0]=3
6  B5R0.1  CCOC(C)=O D02319 [0,0,1,0,0,0|2,0,0]=3
7  B5R0.1  CN(C)CCO D07777 [0,0,1,0,0,0|2,1,0]=4
8  B5R0.1  CN(C)CCS D03376 [0,0,1,0,0,0|2,0,0]=3
9  B5R0.1  NCCC(=O)O D07561 [0,0,1,0,0,0|2,0,0]=3
10  B5R0.3  O=C(CO)CO D07841 [0,0,1,0,0,0|1,1,0]=3
11  B5R0.3  OCC(O)CS D05075 [0,0,1,0,0,0|1,0,2]=4
12  B5R0.3  OCC(S)CS D00167 [0,0,1,0,0,0|1,1,1]=4
13  B5R0.3  [*]CC(=O)O[*] D05557 [0,0,1,0,0,0|3,0,0]=4
14  B5R1.2  O=C1CCO1 D05630 [0,0,0,0,1,0|0,1,0]=2
15  B4R0.1  CC(=O)NO D00220 [1,0,1,0,0,0|1,1,0]=4
16  B4R0.1  CC(=O)OO D03467 [1,0,1,0,0,0|1,1,0]=4
17  B4R0.1  CCC(=O)O D02310 [1,0,1,0,0,0|0,1,0]=3
18  B4R0.1  CCC(=O)[O-] D05872 [1,0,1,0,0,0|0,1,0]=3
19  B4R0.1  CCC(=O)[O-] D08440 [1,0,1,0,0,0|0,1,0]=3
20  B4R0.1  NCC(=O)O D00011 [1,0,1,0,0,0|1,1,0]=4
21  B4R0.1  NCC(=O)[O-] D08016 [1,0,1,0,0,0|1,1,0]=4
22  B4R0.1  O=C(O)CCl D07677 [1,0,1,0,0,0|1,1,0]=4
23  B4R0.2  CCCCO D03200 [1,0,1,0,0,0|0,0,2]=4
24  B4R0.2  CCOCC D01772 [1,0,1,0,0,0|0,1,1]=4
25  B4R0.2  COCCO D05554 [1,0,1,0,0,0|0,1,1]=4
26  B6R0.2  CC(=O)CC(C)C D04989 [0,1,1,0,0,0|1,0,0]=3
27  B6R0.2  CC(C)CC(N)=O D04637 [0,1,1,0,0,0|2,0,0]=4
28  B6R0.3  N[C@@H](CO)C(=O)O D00016 [0,1,1,0,0,0|1,1,0]=4
29  B6R0.3  N[C@@H](CS)C(=O)O D00026 [0,1,1,0,0,0|1,0,0]=3
30  B6R0.3  N[C@@H](CS)C(=O)O D02326 [0,1,1,0,0,0|1,0,0]=3
31  B6R0.4  NCCCC(=O)O D00058 [0,1,1,0,0,0|2,0,0]=4
32  B6R0.4  O=C([O-])CCCO D05866 [0,1,1,0,0,0|1,1,0]=4
33  B6R0.5  O=S(=O)([O-])CCS D01459 [0,1,1,0,0,0|2,0,0]=4
34  B6R0.6  O=CCCCC=O D01120 [0,1,1,0,0,0|1,0,1]=4
35  B8R1.3  O=C1COC(=O)CO1 D05558 [0,1,0,0,0,1|0,1,1]=4
36  B8R1.7  O=C(O)C1CSCN1 D08601 [0,2,0,0,0,0|1,0,1]=4
37  B8R1.22  O=C1CCCCCO1 D05540 [0,0,0,0,0,2|1,0,0]=3