0 B11R1.91 O=C(O)CCC1=CC=CC=C1 DB02024 [0,0,0,0,0,0|0,0,0]=0 1 B11R1.91 OB(O)CCC1=CC=CC=C1 DB01963 [0,0,0,0,0,0|1,0,1]=2 2 B10R1.17 C=CCNC1=CC=CC=C1 DB02870 [1,0,0,0,0,0|2,0,0]=3 3 B10R1.17 NCCCC1=CC=CC=C1 DB04410 [1,0,0,0,0,0|1,0,1]=3 4 B10R1.17 O=CNCC1=CC=CC=C1 DB02481 [1,0,0,0,0,0|1,0,0]=2 5 B10R1.17 O=COCC1=CC=CC=C1 DB04569 [1,0,0,0,0,0|1,0,0]=2 6 B10R1.17 O=C\C=C\C1=CC=CC=C1 DB14184 [1,0,0,0,0,0|0,0,2]=3 7 B10R1.17 OC\C=C\C1=CC=CC=C1 DB14186 [1,0,0,0,0,0|0,0,3]=4 8 B12R1.21 CC1=CC=C(CCC(=O)O)C=C1 DB03400 [0,1,0,0,0,0|0,0,0]=1 9 B12R1.21 NC1=CC=C(CCC(=O)O)C=C1 DB03210 [0,1,0,0,0,0|0,0,0]=1 10 B12R1.21 O=C(O)CCC1=CC=C(O)C=C1 DB03897 [0,1,0,0,0,0|0,0,0]=1 11 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 DB04066 [0,1,0,0,0,0|0,0,2]=3 12 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O DB02556 [0,1,0,0,0,0|0,0,0]=1 13 B12R1.43 N\C(=C/C1=CC=CC=C1)C(=O)O DB04584 [0,1,0,0,0,0|0,0,2]=3 14 B12R1.43 O=C(O)C(=O)CC1=CC=CC=C1 DB03884 [0,1,0,0,0,0|0,0,1]=2 15 B12R1.43 [C@@H](C)(O)[C@@H](N)CC1=CC=CC=C1 DB08428 [0,1,0,0,0,0|1,0,1]=3 16 B12R1.43 [C@H](C)(CC1=CC=CC=C1)C(=O)O DB07673 [0,1,0,0,0,0|0,0,0]=1 17 B12R1.43 [C@H](N)(CC1=CC=CC=C1)B(O)O DB07411 [0,1,0,0,0,0|1,0,1]=3 18 B12R1.43 [C@H](N)(CC1=CC=CC=C1)C(N)=O DB04029 [0,1,0,0,0,0|1,0,0]=2 19 B12R1.43 [C@H](N)(CC1=CC=CC=C1)C(O)O DB07910 [0,1,0,0,0,0|0,0,2]=3 20 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(=O)O DB02494 [0,1,0,0,0,0|0,0,0]=1 21 B12R1.125 O=C(O)\C=C\C1=CC=CC=C1O DB01650 [0,1,0,0,0,0|0,0,2]=3 22 B12R2.24 O=C1C=CC2=CC=CC=C2N1 DB04745 [0,0,0,1,0,0|1,0,2]=4 23 B12R2.24 O=C1C=CC2=CC=CC=C2O1 DB04665 [0,0,0,1,0,0|0,0,2]=3 24 B10R1.18 NC(=S)NC1=CC=CC=C1 DB03694 [0,0,0,0,1,0|2,1,0]=4 25 B9R1.8 NCCC1=CC=CC=C1 DB04325 [2,0,0,0,0,0|1,0,0]=3 26 B9R1.8 O=CCC1=CC=CC=C1 DB02178 [2,0,0,0,0,0|0,0,0]=2 27 B9R1.8 OCCC1=CC=CC=C1 DB02192 [2,0,0,0,0,0|0,0,0]=2 28 B11R1.1 OCCOC1=CC=C(Cl)C=C1 DB11368 [1,1,0,0,0,0|1,0,1]=4 29 B11R1.16 [C@@H](O)(CCCl)C1=CC=CC=C1 DB06934 [1,1,0,0,0,0|1,0,1]=4 30 B11R1.28 NCCCCC1=CC=CC=C1 DB04311 [1,1,0,0,0,0|1,0,1]=4 31 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 DB02972 [1,1,0,0,0,0|1,0,1]=4 32 B11R1.40 N[C@H](CO)CC1=CC=CC=C1 DB04484 [1,1,0,0,0,0|0,0,1]=3 33 B11R1.40 OC[C@@H](O)CC1=CC=CC=C1 DB02803 [1,1,0,0,0,0|0,0,1]=3 34 B11R1.36 O=C(O)C(=O)C1=CC=CC=C1 DB02279 [0,1,0,0,1,0|0,0,1]=3 35 B11R1.36 O=C(O)[C@@H](O)C1=CC=CC=C1 DB03357 [0,1,0,0,1,0|0,0,0]=2 36 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 DB02280 [0,1,0,0,1,0|0,0,0]=2 37 B11R1.509 O=P(O)(O)OC1=CC=CC=C1 DB03298 [0,1,0,0,1,0|2,0,0]=4 38 B11R1.509 O=S(=O)(O)CC1=CC=CC=C1 DB03297 [0,1,0,0,1,0|1,0,0]=3 39 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O DB03673 [0,1,0,0,1,0|1,0,0]=3 40 B13R1.351 [C@H](N)(CCC1=CC=CC=C1)C(C)=O DB07913 [0,1,0,0,0,1|1,0,0]=3 41 B13R1.513 [P@@H](=O)([O-])CCOC1=CC=C(C)C=C1 DB07103 [0,1,0,0,0,1|1,0,1]=4 42 B13R1.718 OCN(O)CCCC1=CC=CC=C1 DB08523 [0,1,0,0,0,1|1,0,1]=4 43 B13R1.3523 O=S(=O)(O)CCNC1=CC=CC=C1 DB02283 [0,1,0,0,0,1|1,0,0]=3 44 B13R1.14 N=CC(=C)CCC1=CC=C(F)C=C1 DB08176 [0,2,0,0,0,0|2,0,0]=4 45 B13R1.14 O=C(\C=C\C1=CC=C(Cl)C=C1)NO DB07819 [0,2,0,0,0,0|0,0,2]=4 46 B13R1.133 C(C1=CC=C([O-])C=C1)=C(/F)C(=O)O DB02384 [0,2,0,0,0,0|0,0,2]=4 47 B13R1.133 N[C@H](CC1=CC=C(O)C=C1)C(=O)O DB03839 [0,2,0,0,0,0|0,0,0]=2 48 B13R1.133 O=C(O)C(=O)CC1=CC=C(O)C=C1 DB07718 [0,2,0,0,0,0|0,0,1]=3 49 B13R1.133 [C@@H](N)(CC1=CC=C(I)C=C1)C(=O)O DB04713 [0,2,0,0,0,0|0,0,0]=2 50 B13R1.133 [C@H](N)(CC1=CC=C(I)C=C1)C(=O)O DB03660 [0,2,0,0,0,0|0,0,0]=2 51 B13R1.133 [C@H](N)(CC1=CC=C(O)C=C1)C(N)=O DB03380 [0,2,0,0,0,0|1,0,0]=3 52 B13R1.133 [C@H](S)(CC1=CC=C(I)C=C1)C(=O)O DB02570 [0,2,0,0,0,0|0,0,0]=2 53 B13R1.164 C(C(=O)O)=CC1=C(O)C=C(O)C=C1 DB01704 [0,2,0,0,0,0|0,0,2]=4 54 B13R1.511 O=C(O)\C=C\C1=CC(O)=C(O)C=C1 DB01880 [0,2,0,0,0,0|0,0,2]=4 55 B13R1.42 O=C(CCCl)NCC1=CC=CC=C1 DB09011 [0,2,0,0,0,0|2,0,0]=4 56 B13R1.135 N[C@@H](CC1=CC=CC=C1)[C@@H](O)CCl DB04415 [0,2,0,0,0,0|1,0,1]=4 57 B13R1.135 [C@H](N)(CC1=CC=CC=C1)C(=O)CCl DB08374 [0,2,0,0,0,0|1,0,0]=3 58 B13R1.135 [C@H](N)(CC1=CC=CC=C1)C(=O)OC DB06838 [0,2,0,0,0,0|0,0,0]=2 59 B13R1.148 CC1=CC=CC(C[C@H](N)C(=O)O)=C1 DB02685 [0,2,0,0,0,0|0,0,0]=2 60 B13R1.148 N[C@@H](CC1=CC=CC(O)=C1)C(=O)O DB03552 [0,2,0,0,0,0|0,0,0]=2 61 B13R1.202 [C@@H](C)(CC1=CC=CC=C1O)C(=O)O DB01662 [0,2,0,0,0,0|0,0,0]=2 62 B13R1.418 [C@@H](CI)(CC1=CC=CC=C1)C(=O)O DB03441 [0,2,0,0,0,0|0,0,0]=2 63 B13R1.418 [C@H](CS)(CC1=CC=CC=C1)C(=O)O DB02953 [0,2,0,0,0,0|0,0,0]=2 64 B13R1.3787 CC1=CC=CC(C)=C1OCC(=O)O DB07634 [0,2,0,0,0,0|1,0,0]=3 65 B11R1.172 O=C(O)CCCC1=CC=CS1 DB02434 [0,0,1,1,0,0|1,0,1]=4 66 B11R2.4 [NH3+][C@@H]1C[C@H]1C2=CC=CC=C2 DB02665 [1,0,0,1,0,0|1,0,1]=4 67 B13R2.10 NC1=NCC(C2=CC=CC=C2)O1 DB01490 [0,0,0,1,0,1|1,0,0]=3 68 B13R2.32 [C@H]1(N)CCC2=CC=CC=C2[C@@H]1O DB08654 [0,1,0,1,0,0|1,0,1]=4 69 B13R2.32 [C@H]1(N)CCC2=CC=CC=C2[C@H]1O DB07597 [0,1,0,1,0,0|1,0,1]=4 70 B13R2.435 O=C(O)C1=NC2=CC=CC=C2N1 DB03028 [0,1,0,1,0,0|1,0,1]=4 71 B13R2.328 CC1=CC(=O)OC2=CC=CC=C12 DB08785 [0,1,0,1,0,0|0,0,2]=4 72 B13R2.328 O=C1C=C(O)C2=CC=CC=C2O1 DB03410 [0,1,0,1,0,0|0,0,2]=4 73 B9R1.6 CC(=O)C1=CC=CC=C1 DB04619 [0,0,0,0,2,0|1,0,0]=3 74 B9R1.6 C[C@@H](O)C1=CC=CC=C1 DB04784 [0,0,0,0,2,0|1,0,1]=4 75 B9R1.6 NC(=[NH2+])C1=CC=CC=C1 DB03127 [0,0,0,0,2,0|2,0,0]=4 76 B9R1.6 O=[S@](O)C1=CC=CC=C1 DB03848 [0,0,0,0,2,0|1,0,0]=3 77 B9R1.6 OB(O)C1=CC=CC=C1 DB01795 [0,0,0,0,2,0|1,0,1]=4 78 B13R1.337 O=C(O)CCCCC1=CC=CC=C1 DB04051 [0,0,0,0,0,2|0,0,0]=2