0 B6R0.9 CCN(CC)C=O T20367 [0,0,0,0,0,0|1,0,0]=1 1 B6R0.9 CCN(CC)N=O T35455 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.3 CC(CCl)CCl T31230 [1,0,0,0,0,0|2,0,1]=4 3 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|0,0,0]=1 4 B5R0.3 CCC(O)C=C TN6958 [1,0,0,0,0,0|2,0,0]=3 5 B5R0.3 NC[C@@H](O)CCl T21259 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.3 OCC(O)C=O T4918 [1,0,0,0,0,0|2,0,0]=3 7 B5R0.3 OCC(O)CO T4776 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.3 OCC(S)CS T0781 [1,0,0,0,0,0|2,1,0]=4 9 B7R0.15 CCC(CC)C(O)=O T8027 [0,1,0,0,0,0|0,0,0]=1 10 B7R0.15 CCN(CC)C([S-])=S T5965 [0,1,0,0,0,0|1,1,0]=3 11 B7R0.15 CCN(CC)C([S-])=S T8422 [0,1,0,0,0,0|1,1,0]=3 12 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 13 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|1,0,0]=3 14 B4R0.1 CC(N)CO T27792 [2,0,0,0,0,0|2,0,0]=4 15 B4R0.1 C[C@H](O)CO T12810 [2,0,0,0,0,0|1,0,1]=4 16 B4R0.2 CCNCC T31448 [2,0,0,0,0,0|1,0,0]=3 17 B4R0.2 CCNCC T9038 [2,0,0,0,0,0|1,0,0]=3 18 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|2,0,0]=4 19 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|2,0,0]=4 20 B4R0.2 OCCCO T40585 [2,0,0,0,0,0|2,0,0]=4 21 B6R0.1 COC(=O)CCN T8097 [1,1,0,0,0,0|1,0,1]=4 22 B6R0.3 C/C=C(/C)C(O)=O T3328 [1,1,0,0,0,0|0,0,2]=4 23 B6R0.3 C/C=C(\C)C(O)=O T5542 [1,1,0,0,0,0|0,0,2]=4 24 B6R0.3 CC(CN)C(O)=O T4887 [1,1,0,0,0,0|1,0,0]=3 25 B6R0.3 CC(CO)C(O)=O T19619 [1,1,0,0,0,0|1,0,0]=3 26 B6R0.3 CC(CO)C([O-])=O T29401 [1,1,0,0,0,0|1,0,0]=3 27 B6R0.3 CCC(=O)C(O)=O T5060 [1,1,0,0,0,0|1,0,1]=4 28 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|1,0,0]=3 29 B6R0.3 CCC(O)C([O-])=O T4738 [1,1,0,0,0,0|1,0,0]=3 30 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|1,0,0]=3 31 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|1,0,0]=3 32 B6R0.3 C[C@@H](CN)C(O)=O T7357 [1,1,0,0,0,0|1,0,0]=3 33 B6R0.3 C[C@@H](CN)C(O)=O T7401 [1,1,0,0,0,0|1,0,0]=3 34 B6R0.3 NC(CO)C(O)=O T8363 [1,1,0,0,0,0|2,0,0]=4 35 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|2,0,0]=4 36 B6R0.3 NCC(N)C(O)=O T4755 [1,1,0,0,0,0|2,0,0]=4 37 B6R0.3 NC[C@H](N)C(O)=O T5978 [1,1,0,0,0,0|2,0,0]=4 38 B6R0.3 NC[C@H](N)C(O)=O T7335 [1,1,0,0,0,0|2,0,0]=4 39 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [1,1,0,0,0,0|2,0,0]=4 40 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [1,1,0,0,0,0|2,0,0]=4 41 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [1,1,0,0,0,0|2,0,0]=4 42 B6R0.3 N[C@@H](CS)C(O)=O T1547L [1,1,0,0,0,0|2,0,0]=4 43 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [1,1,0,0,0,0|2,0,0]=4 44 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [1,1,0,0,0,0|2,0,0]=4 45 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.3 N[C@H](CO)C(O)=O T8394 [1,1,0,0,0,0|2,0,0]=4 47 B6R0.3 N[C@H](CS)C(O)=O T10933 [1,1,0,0,0,0|2,0,0]=4 48 B6R0.3 O=C(O)[C@H](C)CO T19617 [1,1,0,0,0,0|1,0,0]=3 49 B6R0.3 OCC(O)C(O)=O T19289 [1,1,0,0,0,0|2,0,0]=4 50 B8R0.18 CCC(C(O)=O)C(O)=O T5279 [0,2,0,0,0,0|1,0,1]=4 51 B6R1.2 CN1CCCC1 T8029 [1,0,0,1,0,0|1,0,1]=4 52 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|1,0,1]=4 53 B8R1.1 CCC1CCC(=O)O1 T8098 [0,1,0,1,0,0|0,0,0]=2 54 B8R1.1 COC1CCC(=O)N1 TN4855 [0,1,0,1,0,0|1,0,0]=3 55 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|1,0,0]=3 56 B8R1.1 OC[C@H]1CC[C@H](O)C1 TN2950 [0,1,0,1,0,0|0,0,2]=4 57 B8R1.2 O=NN1CCOCC1 T40684 [0,1,0,1,0,0|2,0,0]=4 58 B8R1.7 C1[C@@H](NCS1)C(=O)O T21115 [0,1,0,1,0,0|2,0,0]=4 59 B8R1.7 OC(=O)C1CSCN1 T0221 [0,1,0,1,0,0|2,0,0]=4 60 B8R1.7 OC(=O)C1CSSC1 T10388 [0,1,0,1,0,0|2,0,0]=4 61 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|1,0,0]=3 62 B8R1.7 OC(=O)[C@@H]1CSCN1 T4292 [0,1,0,1,0,0|2,0,0]=4 63 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|1,0,0]=3 64 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [0,1,0,1,0,0|1,0,0]=3 65 B8R1.7 SC(=S)N1CCCC1 T3147 [0,1,0,1,0,0|1,1,0]=4 66 B8R1.63 COC1(CC1)C(O)=O T9437 [0,1,0,1,0,0|1,0,0]=3