0 B5R0.1 CCOC(C)=O D02319 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CN(C)CCO D07777 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 CN(C)CCS D03376 [0,0,0,0,0,0|1,1,2]=4 3 B4R0.1 C=CC(=O)O D03392 [1,0,0,0,0,0|2,0,0]=3 4 B4R0.1 C=CC(=O)O D03393 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.1 C=CC(=O)O D03394 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 C=CC(=O)O D03395 [1,0,0,0,0,0|2,0,0]=3 7 B4R0.1 C=CC(=O)O D03396 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 C=CC(=O)O D03397 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 CC(=O)NO D00220 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 CC(=O)OO D03467 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.2 CC(=O)CC(C)C D04989 [0,1,0,0,0,0|0,0,2]=3 12 B6R0.2 CC(C)CC(N)=O D04637 [0,1,0,0,0,0|0,0,2]=3 13 B6R1.2 CC1=CNN=C1 D00707 [0,0,0,1,0,0|2,0,1]=4 14 B3R0.2 CC(=O)O D00010 [2,0,0,0,0,0|1,0,0]=3 15 B3R0.2 CC(=O)[O-] D00931 [2,0,0,0,0,0|1,0,0]=3 16 B3R0.2 CC(=O)[O-] D01154 [2,0,0,0,0,0|1,0,0]=3 17 B3R0.2 CC(=O)[O-] D01779 [2,0,0,0,0,0|1,0,0]=3 18 B3R0.2 CC(=O)[O-] D01945 [2,0,0,0,0,0|1,0,0]=3 19 B3R0.2 CC(=O)[O-] D02257 [2,0,0,0,0,0|1,0,0]=3 20 B3R0.2 CC(=O)[O-] D03611 [2,0,0,0,0,0|1,0,0]=3 21 B3R0.2 CC(=O)[O-] D06408 [2,0,0,0,0,0|1,0,0]=3 22 B3R0.2 CC(=O)[O-] D08134 [2,0,0,0,0,0|1,0,0]=3 23 B3R0.2 CC(C)=O D02311 [2,0,0,0,0,0|0,0,0]=2 24 B3R0.2 CC(C)C D04623 [2,0,0,0,0,0|0,0,2]=4 25 B3R0.2 CC(C)N D04609 [2,0,0,0,0,0|1,0,1]=4 26 B3R0.2 CC(C)O D00137 [2,0,0,0,0,0|0,0,2]=4 27 B3R0.2 CS(C)=O D01043 [2,0,0,0,0,0|1,0,0]=3 28 B3R0.2 C[11C](=O)[O-] D05850 [2,0,0,0,0,0|1,0,0]=3 29 B3R0.2 NC(=O)[O-] D02919 [2,0,0,0,0,0|2,0,0]=4 30 B3R0.2 NC(N)=O D00023 [2,0,0,0,0,0|2,0,0]=4 31 B3R0.2 NC(N)=O D03383 [2,0,0,0,0,0|2,0,0]=4 32 B3R0.2 N[13C](N)=O D01749 [2,0,0,0,0,0|2,0,0]=4 33 B3R0.2 N[14C](N)=O D10496 [2,0,0,0,0,0|2,0,0]=4 34 B3R0.2 O=C([O-])O D01203 [2,0,0,0,0,0|2,0,0]=4 35 B3R0.2 O=C([O-])O D02077 [2,0,0,0,0,0|2,0,0]=4 36 B3R0.2 O=C([O-])[O-] D00801 [2,0,0,0,0,0|2,0,0]=4 37 B3R0.2 O=C([O-])[O-] D00932 [2,0,0,0,0,0|2,0,0]=4 38 B3R0.2 O=C([O-])[O-] D01446 [2,0,0,0,0,0|2,0,0]=4 39 B3R0.2 O=C([O-])[O-] D01780 [2,0,0,0,0,0|2,0,0]=4 40 B3R0.2 O=C([O-])[O-] D02038 [2,0,0,0,0,0|2,0,0]=4 41 B3R0.2 O=C([O-])[O-] D02821 [2,0,0,0,0,0|2,0,0]=4 42 B3R0.2 O=C([O-])[O-] D02844 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.2 O=C([O-])[O-] D04667 [2,0,0,0,0,0|2,0,0]=4 44 B3R0.2 O=C([O-])[O-] D05283 [2,0,0,0,0,0|2,0,0]=4 45 B3R0.2 O=[13C]([O-])[O-] D10802 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.5 CC(O)C(=O)O D00111 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.5 CC(O)C(=O)[O-] D00936 [1,1,0,0,0,0|1,0,1]=4 48 B5R0.5 CC(O)C(=O)[O-] D02183 [1,1,0,0,0,0|1,0,1]=4 49 B5R0.5 CC(O)C(=O)[O-] D02254 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.5 CC(O)C(=O)[O-] D02920 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.5 C[C@H](N)C(=O)O D00012 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.5 O=C([O-])C(=O)[O-] D07103 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.9 C[N+](C)(C)CC(=O)O D03103 [0,2,0,0,0,0|1,0,1]=4 54 B7R0.9 C[N+](C)(C)CC(=O)[O-] D03459 [0,2,0,0,0,0|1,0,1]=4 55 B7R0.9 C[N+](C)(C)CC(=O)[O-] D07523 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.16 CC(C)[C@H](N)C(=O)O D00039 [0,2,0,0,0,0|0,0,2]=4 57 B7R0.6 CC(=O)CCC(=O)[O-] D03298 [0,2,0,0,0,0|1,0,1]=4 58 B7R0.6 O=C(O)\C=C\C(=O)O D02308 [0,2,0,0,0,0|2,0,0]=4 59 B7R0.6 O=C([O-])\C=C\C(=O)O D09832 [0,2,0,0,0,0|2,0,0]=4 60 B7R0.6 O=C([O-])\C=C\C(=O)[O-] D01194 [0,2,0,0,0,0|2,0,0]=4 61 B7R1.2 CC1COC(=O)O1 D05633 [0,1,0,1,0,0|1,0,1]=4 62 B7R1.2 O=C1CCC(=O)N1 D08532 [0,1,0,1,0,0|2,0,0]=4