0 B5R0.1 CC(O)CCO D10695 [0,0,0,0,0,0|1,1,0]=2 1 B5R0.1 CC(O)C[197Hg]O D04940 [0,0,0,0,0,0|2,1,0]=3 2 B5R0.1 CCCC(=O)[O-] D08998 [0,0,0,0,0,0|1,1,1]=3 3 B5R0.1 CCOC(C)=O D02319 [0,0,0,0,0,0|1,1,1]=3 4 B5R0.1 CN(C)CCO D07777 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.1 CN(C)CCS D03376 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 NCCC(=O)O D07561 [0,0,0,0,0,0|2,1,1]=4 7 B4R0.1 CC(O)CO D00078 [1,0,0,0,0,0|1,1,0]=3 8 B4R0.1 CCC(=O)O D02310 [1,0,0,0,0,0|1,1,1]=4 9 B4R0.1 CCC(=O)[O-] D05872 [1,0,0,0,0,0|1,1,1]=4 10 B4R0.1 CCC(=O)[O-] D08440 [1,0,0,0,0,0|1,1,1]=4 11 B4R0.1 [*]CC([*])C D05545 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 [*]CC([*])O D02320 [1,0,0,0,0,0|2,1,0]=4 13 B4R0.2 CCCCO D03200 [1,0,0,0,0,0|0,1,0]=2 14 B4R0.2 CCOCC D01772 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.2 COCCO D05554 [1,0,0,0,0,0|1,1,0]=3 16 B6R0.2 CC(=O)CC(C)C D04989 [0,1,0,0,0,0|0,1,1]=3 17 B6R0.2 CC(C)CC(N)=O D04637 [0,1,0,0,0,0|1,1,1]=4 18 B6R0.2 CC(C)NC(C)C D01816 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.2 CC(C)[NH2+]C(C)C D07842 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.4 NCCCC(=O)O D00058 [0,1,0,0,0,0|1,1,1]=4 21 B6R0.4 O=C([O-])CCCO D05866 [0,1,0,0,0,0|1,1,1]=4 22 B6R0.5 C[N+](C)(C)CCO D07690 [0,1,0,0,0,0|3,0,0]=4 23 B6R0.5 C[N+](C)([11CH3])CCO D10498 [0,1,0,0,0,0|3,0,0]=4 24 B3R0.1 CCCC D03186 [2,0,0,0,0,0|0,0,0]=2 25 B3R0.1 NCCN D01114 [2,0,0,0,0,0|2,0,0]=4 26 B3R0.1 NCCO D05074 [2,0,0,0,0,0|1,1,0]=4 27 B3R0.1 NCCS D03634 [2,0,0,0,0,0|1,0,0]=3 28 B3R0.1 NCCS D03635 [2,0,0,0,0,0|1,0,0]=3 29 B3R0.1 OCCO D03370 [2,0,0,0,0,0|1,1,0]=4 30 B3R0.1 OCCO D06418 [2,0,0,0,0,0|1,1,0]=4 31 B3R0.1 OCCO D06419 [2,0,0,0,0,0|1,1,0]=4 32 B3R0.1 OCCO D06420 [2,0,0,0,0,0|1,1,0]=4 33 B3R0.1 OCCO D06421 [2,0,0,0,0,0|1,1,0]=4 34 B3R0.1 OCCO D06422 [2,0,0,0,0,0|1,1,0]=4 35 B3R0.1 OCCO D06423 [2,0,0,0,0,0|1,1,0]=4 36 B3R0.2 CC(C)=O D02311 [2,0,0,0,0,0|0,1,1]=4 37 B3R0.2 CC(C)C D04623 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.2 CC(C)N D04609 [2,0,0,0,0,0|1,0,0]=3 39 B3R0.2 CC(C)O D00137 [2,0,0,0,0,0|0,1,0]=3 40 B3R0.2 CS(C)=O D01043 [2,0,0,0,0,0|1,1,0]=4 41 B5R0.3 OCC(O)CO D00028 [1,1,0,0,0,0|1,1,0]=4 42 B5R0.3 OCC(O)CS D05075 [1,1,0,0,0,0|1,1,0]=4 43 B5R0.3 OCC(S)CS D00167 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.4 CCC(C)(C)O D02931 [1,1,0,0,0,0|0,1,0]=3 45 B7R0.10 OC[C@H](O)[C@H](O)CO D08915 [0,2,0,0,0,0|1,1,0]=4 46 B7R0.9 CC(O)CC(C)(C)O D04439 [0,2,0,0,0,0|0,1,0]=3 47 B7R0.4 CC(C)CCON=O D00517 [0,2,0,0,0,0|2,0,0]=4 48 B7R0.4 CCCCCC(C)N D07371 [0,2,0,0,0,0|1,0,0]=3 49 B5R1.3 ClCC1CO1 D01983 [1,0,0,1,0,0|1,1,0]=4 50 B5R1.3 ClCC1CO1 D08512 [1,0,0,1,0,0|1,1,0]=4 51 B7R2.1 C1OC1C2CO2 D05553 [0,0,0,2,0,0|1,1,0]=4