0  B16R2.12  N[C@H](CC1=CNC2=CC=CC=C12)C(=O)O 4H57-1-77 [0,0,0,0,0,0|0,0,0]=0
1  B15R2.6  O=C(O)CCC1=CNC2=CC=CC=C12 4H21-1-7U [1,0,0,0,0,0|0,0,0]=1
2  B15R2.6  O=C(O)CCN1CCC2=C1C=CC=C2 4H21-1-J5 [1,0,0,0,0,0|2,0,1]=4
3  B17R2.7  COC(=O)C(N)CC1=CNC2=CC=CC=C12 4H58-1-Y1 [0,1,0,0,0,0|0,0,0]=1
4  B17R2.3450  NC(CC1=CNC2=CC(Br)=CC=C12)C(=O)O 4H57-9-0D [0,1,0,0,0,0|0,0,0]=1
5  B17R2.3450  NC(CC1=CNC2=CC(F)=CC=C12)C(=O)O 4H57-3-X4 [0,1,0,0,0,0|0,0,0]=1
6  B15R2.1255  O=C(O)C(=O)C1=CNC2=CC=CC=C21 4H29-1-3F [0,0,0,0,1,0|1,0,1]=3
7  B17R2.9167  N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O 4657-1-S1 [0,0,0,0,0,1|1,0,0]=2
8  B17R2.9167  N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O 4657-5-S2 [0,0,0,0,0,1|1,0,0]=2
9  B17R2.9167  N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O 4657-1-R1 [0,0,0,0,0,1|1,0,0]=2
10  B17R2.9167  N[C@H](CC1=CC2=CC=CC=C2C=C1)C(=O)O 4657-5-R2 [0,0,0,0,0,1|1,0,0]=2
11  B17R2.520754  NC(CC1=CC=CC2=CC=CC=C21)C(=O)O 4657-1-1N [0,0,0,0,0,1|1,0,0]=2
12  B17R2.520754  N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)O 4757-1-20 [0,0,0,0,0,1|1,0,0]=2
13  B17R2.520754  N[C@H](CC1=CC=CC2=CC=CC=C21)C(=O)O 4757-1-Y3 [0,0,0,0,0,1|1,0,0]=2
14  B14R2.2  NC(=O)CC1=CNC2=CC=CC=C12 G311-A-44 [2,0,0,0,0,0|0,0,1]=3
15  B14R2.2  O=C(O)CC1=CNC2=CC=CC=C12 4H56-1-N8 [2,0,0,0,0,0|1,0,1]=4
16  B18R2.6164  NC(CC1=CC(=O)NC2=C1C=CC=C2)C(=O)O 4H57-1-Z1 [0,1,0,0,0,1|0,0,0]=2
17  B18R2.374  COC(=O)C(C)(N)CC1=CNC2=CC=CC=C12 4H58-1-5B [0,2,0,0,0,0|0,0,0]=2
18  B14R1.6449  NC(COCC1=CC=CC=C1)C(=O)O 4757-1-01 [0,0,1,0,1,0|1,0,1]=4
19  B16R2.36  O=C(O)CCCC1=CNC2=CC=CC=C12 4H21-1-J3 [1,0,0,0,0,1|0,0,0]=2
20  B16R2.36  O=C([O-])CCCC1=CNC2=CC=CC=C12 4H58-1-320 [1,0,0,0,0,1|0,0,1]=3
21  B16R2.477  O=C(O)COC1=CC2=CC=CC=C2C=C1 2621-1-75 [1,0,0,0,0,1|2,0,0]=4
22  B16R2.477  O=C(O)CSC1=NC2=CC=CC=C2N=C1 8H66-1-Z9 [1,0,0,0,0,1|1,0,1]=4
23  B16R2.179941  O=C(O)CCC1=CC=CC2=CC=CC=C21 2721-1-W6 [1,0,0,0,0,1|1,0,0]=3
24  B16R2.179941  O=C(O)COC1=CC=CC2=CC=CC=C21 2621-1-Y1 [1,0,0,0,0,1|2,0,0]=4