0 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,0,0,0|0,0,0]=0 1 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,0,0,0|0,0,0]=0 3 B9R1.35 O=C1CCC(C(=O)O)N1 M28638 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 M16901 [0,0,0,0,0,0|2,0,2]=4 5 B9R1.35 O=C1CC[C@H](C(=O)O)N1 M19602 [0,0,0,0,0,0|2,0,2]=4 6 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,0,0,0|0,0,0]=1 7 B8R1.7 O=C(O)C1CSCN1 M14520 [1,0,0,0,0,0|1,0,0]=2 8 B8R1.7 O=C(O)C1CSSC1 M24007 [1,0,0,0,0,0|3,0,0]=4 9 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [1,0,0,0,0,0|1,0,0]=2 10 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,0,0,0|0,0,0]=1 11 B8R0.8 CCCCC(C)C(=O)O M21371 [0,0,1,0,0,0|2,0,0]=3 12 B8R0.8 CCCCC(O)C(=O)O M20063 [0,0,1,0,0,0|3,0,0]=4 13 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [0,0,1,0,0,0|3,0,0]=4 14 B8R0.8 NCCCC(N)C(=O)O M18420 [0,0,1,0,0,0|3,0,0]=4 15 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [0,0,1,0,0,0|3,0,0]=4 16 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [0,0,1,0,0,0|3,0,0]=4 17 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [0,0,1,0,0,0|3,0,0]=4 18 B8R0.9 C=CC(N)CCC(=O)O M11617 [0,0,1,0,0,0|2,0,1]=4 19 B8R0.9 C=CC(N)CCC(=O)O M15272 [0,0,1,0,0,0|2,0,1]=4 20 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,0,1,0,0,0|0,0,2]=3 21 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,0,1,0,0,0|1,0,2]=4 22 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,0,1,0,0,0|2,0,1]=4 23 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,0,1,0,0,0|1,0,0]=2 24 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,0,1,0,0,0|1,0,0]=2 25 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,0,1,0,0,0|1,0,0]=2 26 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,0,1,0,0,0|2,0,0]=3 27 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,0,1,0,0,0|2,0,1]=4 28 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,0,1,0,0,0|1,0,1]=3 29 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,0,1,0,0,0|1,0,2]=4 30 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,0,1,0,0,0|1,0,2]=4 31 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,0,1,0,0,0|1,0,2]=4 32 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,0,1,0,0,0|1,0,1]=3 33 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,0,1,0,0,0|2,0,0]=3 34 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,0,1,0,0,0|1,0,1]=3 35 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,0,1,0,0,0|2,0,1]=4 36 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,0,1,0,0,0|2,0,1]=4 37 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,0,1,0,0,0|2,0,1]=4 38 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,0,1,0,0,0|2,0,1]=4 39 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,0,1,0,0,0|2,0,1]=4 40 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 M21370 [0,0,0,0,0,1|1,0,0]=2 41 B7R0.4 CCCCCC(=O)O M19562 [1,0,1,0,0,0|1,0,0]=3 42 B7R0.4 NCCCCC(=O)O M19658 [1,0,1,0,0,0|0,0,0]=2 43 B7R0.5 C#CCC(N)C(=O)O M22868 [1,0,1,0,0,0|0,0,2]=4 44 B7R0.5 C=CCC(C)C(=O)O M21378 [1,0,1,0,0,0|1,0,1]=4 45 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [1,0,1,0,0,0|0,0,2]=4 46 B7R0.5 CCCC(C)C(=O)O M20371 [1,0,1,0,0,0|1,0,0]=3 47 B7R0.5 CCCC(N)C(=O)O M26165 [1,0,1,0,0,0|0,0,0]=2 48 B7R0.5 CCC[C@H](N)C(=O)O M19655 [1,0,1,0,0,0|0,0,0]=2 49 B7R0.5 CC\C=C(/C)C(=O)O M21395 [1,0,1,0,0,0|1,0,1]=4 50 B7R0.5 CNC[C@H](N)C(=O)O M23698 [1,0,1,0,0,0|1,0,0]=3 51 B7R0.5 CSC[C@H](N)C(=O)O M21402 [1,0,1,0,0,0|1,0,0]=3 52 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [1,0,1,0,0,0|1,0,0]=3 53 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [1,0,1,0,0,0|1,0,1]=4 54 B7R0.5 NC(CCS)C(=O)O M19720 [1,0,1,0,0,0|0,1,0]=3 55 B7R0.5 NCC[C@H](N)C(=O)O M20932 [1,0,1,0,0,0|1,0,0]=3 56 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [1,0,1,0,0,0|0,0,0]=2 57 B7R0.6 CC(=O)CCC(=O)O M20243 [1,0,1,0,0,0|0,0,2]=4 58 B7R0.6 CC(C)CCC(=O)O M27056 [1,0,1,0,0,0|1,0,0]=3 59 B7R0.6 O=C(O)CCC(=O)O M10390 [1,0,1,0,0,0|1,0,1]=4 60 B7R0.15 CCC(CC)C(=O)O M21368 [1,0,1,0,0,0|1,0,0]=3 61 B7R0.2 CC(C)C[C@H](N)CO M20355 [1,0,1,0,0,0|1,0,1]=4 62 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,1,1,0,0,0|1,0,1]=4 63 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,1,1,0,0,0|1,0,1]=4 64 B9R0.42 OCC(=O)OC(C)C(=O)O M27104 [0,1,1,0,0,0|1,0,1]=4 65 B9R0.47 CCCCCC(C)C(=O)O M21372 [0,1,1,0,0,0|2,0,0]=4 66 B9R0.24 COC(=O)CCC(=O)CN M19892 [0,1,1,0,0,0|0,0,2]=4 67 B9R0.15 CCCC(CCC)C(=O)O M16914 [0,1,1,0,0,0|2,0,0]=4 68 B9R0.15 CCCC(CCC)C(=O)O M19090 [0,1,1,0,0,0|2,0,0]=4 69 B9R0.39 CN[C@H](CC(=O)O)C(=O)O M18940 [0,1,1,0,0,0|0,0,1]=3 70 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O M27985 [0,1,1,0,0,0|1,0,0]=3 71 B9R0.57 NC(CP(=O)(O)O)C(=O)O M23907 [0,1,1,0,0,0|2,0,0]=4 72 B9R0.57 N[C@@H](CS(=O)(=O)O)C(=O)O M19861 [0,1,1,0,0,0|2,0,0]=4 73 B9R0.79 CC(O)C(C)C(N)C(=O)O M18801 [0,1,1,0,0,0|0,0,0]=2 74 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O M20779 [0,1,1,0,0,0|0,0,0]=2 75 B9R0.56 O=C(O)CNCP(=O)(O)O M27176 [0,1,1,0,0,0|2,0,0]=4 76 B9R1.11 O=C(NO)C1=CCCC1 M11783 [1,1,0,0,0,0|1,0,1]=4 77 B9R1.41 CN1CCC[C@H]1C(=O)O M28313 [1,1,0,0,0,0|0,0,0]=2 78 B9R1.163 NC1(C(=O)O)CCCC1 M28811 [1,1,0,0,0,0|1,0,0]=3 79 B11R1.3 NCC1CCC(C(=O)O)CC1 M10697 [0,1,0,0,0,1|2,0,0]=4 80 B9R1.6 O=C(O)C1CCCCC1 M20308 [0,0,1,1,0,0|2,0,0]=4 81 B9R1.6 O=C(O)C1CCCCN1 M19618 [0,0,1,1,0,0|1,0,0]=3 82 B9R1.6 O=C(O)[C@@H]1CCCCN1 M19590 [0,0,1,1,0,0|1,0,0]=3 83 B7R0.16 CC(C)C(N)C(=O)O M19036 [0,0,1,0,1,0|1,0,0]=3 84 B7R0.16 CC(C)C(O)C(=O)O M19995 [0,0,1,0,1,0|2,0,0]=4 85 B7R0.16 CC(C)[C@@H](N)C(=O)O M24654 [0,0,1,0,1,0|1,0,0]=3 86 B7R0.16 CC(C)[C@H](N)C(=O)O M24486 [0,0,1,0,1,0|1,0,0]=3 87 B7R0.16 CC(O)C(N)C(=O)O M19037 [0,0,1,0,1,0|0,0,0]=2 88 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O M28329 [0,0,1,0,1,0|0,0,0]=2 89 B7R0.16 C[C@H](O)[C@H](N)C(=O)O M19850 [0,0,1,0,1,0|0,0,0]=2 90 B7R0.16 NC(C(=O)O)C(=O)O M20025 [0,0,1,0,1,0|1,0,1]=4 91 B7R1.18 O=C(O)C1CCN1 M21404 [1,0,0,0,1,0|0,0,0]=2 92 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [1,0,0,0,1,0|0,0,0]=2