0  B5R0.3  C(C(CO)O)O S2766 [0,0,0,0,0,0|3,0,0]=3
1  B4R0.1  C(C(=O)O)N S4821 [1,0,0,0,0,0|2,0,1]=4
2  B4R0.1  C(C(=O)[O-])N S6436 [1,0,0,0,0,0|2,0,1]=4
3  B4R0.1  C(C(=O)[O-])N S6449 [1,0,0,0,0,0|2,0,1]=4
4  B4R0.1  CC(CO)O S6258 [1,0,0,0,0,0|2,0,0]=3
5  B4R0.1  CN(C)C=O S6192 [1,0,0,0,0,0|2,0,1]=4
6  B4R0.1  CN=C(N)N S6309 [1,0,0,0,0,0|2,0,1]=4
7  B4R0.1  CSC(=N)N S3631 [1,0,0,0,0,0|2,0,1]=4
8  B4R0.2  CSCC=C S6204 [1,0,0,0,0,0|2,0,1]=4
9  B6R0.1  COC(=O)CCN S6219 [0,1,0,0,0,0|2,0,1]=4
10  B6R0.3  CC(CN)C(=O)O S6134 [0,1,0,0,0,0|1,0,1]=3
11  B6R0.3  CCC(C(=O)O)N S6203 [0,1,0,0,0,0|2,0,1]=4
12  B6R0.3  CCC(C(=O)O)N S6330 [0,1,0,0,0,0|2,0,1]=4
13  B6R0.3  CCC(C(=O)O)O S6119 [0,1,0,0,0,0|2,0,1]=4
14  B6R1.2  CN1CCCC1 S6216 [0,0,0,1,0,0|2,0,0]=3
15  B3R0.1  C(CO)N S6210 [2,0,0,0,0,0|1,0,0]=3
16  B3R0.1  C(CS)N S4206 [2,0,0,0,0,0|1,0,0]=3
17  B3R0.1  C(CS)N S6402 [2,0,0,0,0,0|1,0,0]=3
18  B3R0.2  CC(=O)N S6011 [2,0,0,0,0,0|1,0,1]=4
19  B5R0.1  CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,1]=4
20  B5R0.1  CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,1]=4
21  B5R0.5  CC(C(=O)O)N S3203 [1,1,0,0,0,0|1,0,1]=4
22  B5R0.5  CC(C(=O)O)N S5631 [1,1,0,0,0,0|1,0,1]=4
23  B5R0.5  CC(C(C)O)O S6040 [1,1,0,0,0,0|1,0,0]=3
24  B5R0.2  C(CCN)CN S5344 [1,1,0,0,0,0|0,0,0]=2
25  B5R0.2  C(CCN)CN S5825 [1,1,0,0,0,0|0,0,0]=2
26  B5R0.2  C(CCN)CN S5825 [1,1,0,0,0,0|0,0,0]=2
27  B7R0.2  CCC(C)CC(=O)O S6089 [0,2,0,0,0,0|1,0,0]=3
28  B7R0.7  CN(CCCl)CCCl S4252 [0,2,0,0,0,0|2,0,0]=4
29  B7R0.10  C(C(C(CO)O)O)O S4224 [0,2,0,0,0,0|2,0,0]=4
30  B7R0.10  C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|2,0,0]=4
31  B7R0.10  C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|2,0,0]=4
32  B7R0.13  CCC(C)(C(=O)O)O S6183 [0,2,0,0,0,0|1,0,1]=4
33  B7R0.15  CCC(CC)C(=O)O S6057 [0,2,0,0,0,0|1,0,1]=4
34  B7R0.18  C(C(CO)(CO)N)O S4176 [0,2,0,0,0,0|2,0,0]=4
35  B5R1.3  C1C(O1)CCl S4129 [1,0,0,1,0,0|2,0,0]=4
36  B5R1.3  C1C(O1)CCl S4134 [1,0,0,1,0,0|2,0,0]=4
37  B7R1.4  CC1C(=O)CCO1 S6274 [0,1,0,1,0,0|1,0,1]=4