0  B5R0.3  C=C[C@@H](N)CC 68012 [0,0,0,0,0,0|1,0,1]=2
1  B5R0.3  C=C[C@@H](N)CO Y14326 [0,0,0,0,0,0|2,0,1]=3
2  B4R0.1  C=C[C@H](C)N N11431 [1,0,0,0,0,0|1,0,1]=3
3  B4R0.1  NC(=S)CF E70025 [1,0,0,0,0,0|2,1,0]=4
4  B6R0.3  C=CC(=O)C(=O)O AC9460 [0,1,0,0,0,0|1,0,1]=3
5  B6R0.3  CC(C)C(=O)CN AT23528 [0,1,0,0,0,0|1,0,1]=3
6  B6R0.3  O=C(CBr)C(F)F AT12824 [0,1,0,0,0,0|2,0,1]=4
7  B6R0.9  C\C=C(\C=O)CC AC9866 [0,1,0,0,0,0|0,0,1]=2
8  B6R1.2  BrC1=CC=NO1 A51037 [0,0,0,1,0,0|3,0,0]=4
9  B6R1.2  FC1=CSC=C1 T72274 [0,0,0,1,0,0|2,0,1]=4
10  B6R1.2  O=C1NN=CO1 D96956 [0,0,0,1,0,0|3,0,0]=4
11  B6R1.4  N[C@H]1CNC1=O P11921 [0,0,0,1,0,0|2,0,1]=4
12  B6R1.7  C=CC1(O)CC1 F53569 [0,0,0,1,0,0|0,0,2]=3
13  B5R0.1  C=CC[C@H](C)N D84793 [1,1,0,0,0,0|1,0,1]=4
14  B5R0.2  NC\C=C/CN C13830 [1,1,0,0,0,0|1,0,1]=4
15  B7R0.3  CNC(=O)CCCO F10217 [0,2,0,0,0,0|1,0,1]=4
16  B7R0.3  COC(=O)\C=C\CN AT20735 [0,2,0,0,0,0|1,0,0]=3
17  B7R0.10  C=C(OC)C(=O)OC 78623 [0,2,0,0,0,0|1,0,0]=3
18  B7R1.1  OCC1=NSC=C1 AT21123 [0,1,0,1,0,0|1,1,0]=4
19  B7R1.1  OC[C@@H]1C=CCC1 74782 [0,1,0,1,0,0|0,0,2]=4
20  B7R1.2  C[C@@H]1COC(=O)C1 64712 [0,1,0,1,0,0|1,0,1]=4
21  B7R1.2  C[C@@H]1COC(=O)C1 69011 [0,1,0,1,0,0|1,0,1]=4
22  B7R1.2  NC1=NCC(=O)S1 C13281 [0,1,0,1,0,0|2,0,0]=4
23  B7R1.2  N[C@@H]1CCC(=O)N1 D72820 [0,1,0,1,0,0|1,0,1]=4
24  B7R1.2  N[C@@H]1CNC(=O)C1 P12719 [0,1,0,1,0,0|1,0,1]=4
25  B7R1.2  O=C1C=C[C@@H](O)C1 86273 [0,1,0,1,0,0|0,0,0]=2
26  B7R1.4  CN1CC=CC1=O N13365 [0,1,0,1,0,0|1,0,0]=3
27  B7R1.4  C[C@H]1CCNC1=O D72754 [0,1,0,1,0,0|0,0,2]=4