0 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O C06809 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.39 CN[C@H](CC(=O)O)C(=O)O C12269 [0,0,0,0,0,0|4,0,0]=4 2 B9R0.39 [*]C[C@H](NC([*])=O)C(=O)O C20735 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.15 O=CCC(CO)C(=O)O C04106 [1,0,0,0,0,0|1,1,0]=3 4 B8R0.23 CC(=O)CC(=O)C(=O)O C02132 [1,0,0,0,0,0|1,1,1]=4 5 B8R0.23 CC(=O)C[C@@H](N)C(=O)O C03341 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.23 C[Se](=O)C[C@H](N)C(=O)O C18905 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.23 C\C(=C/C(=O)O)C(=O)O C01732 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.23 C\C(=C\C(=O)O)C(=O)O C02226 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.23 NC(=O)CC(N)C(=O)O C16438 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(=O)C[C@@H](N)C(=O)O C01905 [1,0,0,0,0,0|3,0,0]=4 11 B8R0.23 NC(=O)C[C@H](N)C(=O)O C00152 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.23 NC(=O)NC(=O)C(=O)O C00802 [1,0,0,0,0,0|1,1,1]=4 13 B8R0.23 NC(=O)N[C@@H](O)C(=O)O C00603 [1,0,0,0,0,0|1,1,0]=3 14 B8R0.23 NC(=O)N[C@H](N)C(=O)O C02091 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.23 NC(=O)N[C@H](O)C(=O)O C02766 [1,0,0,0,0,0|1,1,0]=3 16 B8R0.23 NC(CC(=O)O)C(=O)O C16433 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.23 N[C@@H](CC(=O)O)C(=O)O C00049 [1,0,0,0,0,0|3,0,0]=4 18 B8R0.23 N[C@H](CC(=O)O)C(=O)O C00402 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.23 O=C(O)CC(O)C(=O)O C00711 [1,0,0,0,0,0|2,1,0]=4 20 B8R0.23 O=C(O)CC(O)C(=O)O C03668 [1,0,0,0,0,0|2,1,0]=4 21 B8R0.23 O=C(O)C[C@@H](O)C(=O)O C00497 [1,0,0,0,0,0|2,1,0]=4 22 B8R0.23 O=C(O)C[C@H](O)C(=O)O C00149 [1,0,0,0,0,0|2,1,0]=4 23 B8R0.23 [*]C(=O)NC([*])C(=O)O C03523 [1,0,0,0,0,0|2,0,0]=3 24 B8R0.23 [*]C(=O)N[C@@H]([*])C(=O)O C02850 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.23 [*]C(=O)N[C@H]([*])C(=O)O C06378 [1,0,0,0,0,0|2,0,0]=3 26 B8R0.23 [*]C(NC(C)=O)C(=O)O C02847 [1,0,0,0,0,0|1,0,0]=2 27 B8R0.23 [*][C@@H](NC(C)=O)C(=O)O C03135 [1,0,0,0,0,0|1,0,0]=2 28 B8R0.23 [*][C@@H](NC(N)=O)C(=O)O C05226 [1,0,0,0,0,0|2,0,0]=3 29 B8R0.23 [*][C@H](NC(N)=O)C(=O)O C11529 [1,0,0,0,0,0|2,0,0]=3 30 B10R0.23 CC(=O)N[C@@H](CCN)C(=O)O C19929 [0,1,0,0,0,0|1,0,0]=2 31 B10R0.23 CCCC(CC(=O)O)C(=O)O C16657 [0,1,0,0,0,0|3,0,0]=4 32 B10R0.23 CCCC(CC(C)=O)C(=O)O C16655 [0,1,0,0,0,0|2,0,0]=3 33 B10R0.23 [*]C(=O)N[C@@H](CCO)C(=O)O C18061 [0,1,0,0,0,0|1,1,0]=3 34 B10R0.23 [*]SC[C@H](NC(C)=O)C(=O)O C05727 [0,1,0,0,0,0|0,0,0]=1 35 B10R0.54 [*]NC(=O)[C@@H](CO)NC([*])=O C06396 [0,1,0,0,0,0|2,1,0]=4 36 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C00839 [0,1,0,0,0,0|2,1,0]=4 37 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C01003 [0,1,0,0,0,0|2,1,0]=4 38 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C01139 [0,1,0,0,0,0|2,1,0]=4 39 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C01141 [0,1,0,0,0,0|2,1,0]=4 40 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C01256 [0,1,0,0,0,0|2,1,0]=4 41 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C02189 [0,1,0,0,0,0|2,1,0]=4 42 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C02601 [0,1,0,0,0,0|2,1,0]=4 43 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C02705 [0,1,0,0,0,0|2,1,0]=4 44 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C02706 [0,1,0,0,0,0|2,1,0]=4 45 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C03788 [0,1,0,0,0,0|2,1,0]=4 46 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C04125 [0,1,0,0,0,0|2,1,0]=4 47 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C04128 [0,1,0,0,0,0|2,1,0]=4 48 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C04632 [0,1,0,0,0,0|2,1,0]=4 49 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C04726 [0,1,0,0,0,0|2,1,0]=4 50 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C06395 [0,1,0,0,0,0|2,1,0]=4 51 B10R0.54 [*]NC(=O)[C@H](CO)NC([*])=O C21172 [0,1,0,0,0,0|2,1,0]=4 52 B10R0.54 [*]NC(=O)[C@H](CS)NC([*])=O C02248 [0,1,0,0,0,0|2,0,0]=3 53 B10R0.54 [*]NC(=O)[C@H](CS)NC([*])=O C02743 [0,1,0,0,0,0|2,0,0]=3 54 B10R0.54 [*]NC(=O)[C@H](CS)NC([*])=O C15811 [0,1,0,0,0,0|2,0,0]=3 55 B10R0.76 CCC(C(=O)O)C(O)C(=O)O C01989 [0,1,0,0,0,0|3,0,0]=4 56 B10R0.119 CC[C@@](O)(CC(=O)O)C(=O)O C02488 [0,1,0,0,0,0|3,0,0]=4 57 B10R1.64 [*]C(=O)N[C@H]1CCOC1=O C18049 [0,0,0,1,0,0|2,0,0]=3 58 B10R1.113 CC1=N[C@H](C(=O)O)CCN1 C06231 [0,0,0,1,0,0|2,0,1]=4 59 B10R0.84 O=C(O)CCC(CO)C(=O)O C16390 [0,0,0,0,0,1|2,1,0]=4 60 B7R0.5 N[C@@H](CC=O)C(=O)O C00441 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.5 [*]C(NC=O)C(=O)O C02853 [2,0,0,0,0,0|1,0,0]=3 62 B7R0.15 O=C(O)C(CS)CS C04371 [2,0,0,0,0,0|0,1,1]=4 63 B7R0.6 CC(=O)NNC(C)=O C16622 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.6 CC(=O)\C=C/C(=O)O C07091 [2,0,0,0,0,0|1,0,1]=4 65 B7R0.6 N=C(N)NCC(=O)O C00581 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.6 O=C(O)CCC(=O)O C00042 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.6 [*]C(=O)NCC(=O)O C02055 [2,0,0,0,0,0|1,0,0]=3 68 B9R0.15 C\C=C/C(CCC)C(=O)O C16654 [1,1,0,0,0,0|2,0,0]=4 69 B9R0.11 CC(O)(CC(=O)O)C(=O)O C00815 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.11 C[C@@](O)(CC(=O)O)C(=O)O C02612 [1,1,0,0,0,0|2,0,0]=4 71 B9R0.11 C[C@](O)(CC(=O)O)C(=O)O C02614 [1,1,0,0,0,0|2,0,0]=4 72 B9R0.23 [*]NC(=O)[C@H](C)NC(C)=O C04341 [1,1,0,0,0,0|1,0,0]=3 73 B9R0.23 [*]NC(=O)[C@H](C)NC([*])=O C02065 [1,1,0,0,0,0|2,0,0]=4 74 B9R0.42 CNC(=O)NC(=O)C(=O)O C11117 [1,1,0,0,0,0|0,1,1]=4 75 B9R0.42 [*][C@H](NC(=O)CN)C(=O)O C02038 [1,1,0,0,0,0|1,0,0]=3 76 B9R0.42 [*][C@H](NC(=O)CN)C(=O)O C02546 [1,1,0,0,0,0|1,0,0]=3 77 B9R0.79 C=C(C(=O)O)C(C)C(=O)O C02295 [1,1,0,0,0,0|2,0,0]=4 78 B9R0.79 C[C@@H](C(=O)O)[C@@H](O)C(=O)O C06031 [1,1,0,0,0,0|2,0,0]=4 79 B9R0.79 C[C@H](C(=O)O)C(=O)C(=O)O C06030 [1,1,0,0,0,0|2,0,0]=4 80 B9R0.79 C[C@H](C(=O)O)[C@@H](O)C(=O)O C06032 [1,1,0,0,0,0|2,0,0]=4 81 B9R0.79 C[C@H](C(=O)O)[C@H](N)C(=O)O C03618 [1,1,0,0,0,0|2,0,0]=4 82 B9R0.79 C[C@H](C(=O)O)[C@H](O)C(=O)O C06029 [1,1,0,0,0,0|2,0,0]=4 83 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O C07598 [1,1,0,0,0,0|2,0,0]=4 84 B9R0.76 CCC(O)(C(C)=O)C(=O)O C00659 [0,1,0,0,1,0|1,0,0]=3 85 B9R0.76 CC[C@](O)(C(C)=O)C(=O)O C06006 [0,1,0,0,1,0|1,0,0]=3 86 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O C01042 [0,1,0,0,0,1|0,1,1]=4 87 B11R0.39 [*]NC(=O)[C@H](CSC)NC([*])=O C03800 [0,2,0,0,0,0|2,0,0]=4 88 B11R0.39 [*]NC(=O)[C@H](CSS)NC([*])=O C15812 [0,2,0,0,0,0|2,0,0]=4 89 B11R0.39 [*]NC(=O)[C@H](CSS)NC([*])=O C21440 [0,2,0,0,0,0|2,0,0]=4 90 B11R0.160 CC(=O)N[C@@H](CCC=O)C(=O)O C01250 [0,2,0,0,0,0|0,1,0]=3 91 B11R0.160 CC(=O)N[C@@H](CCCN)C(=O)O C00437 [0,2,0,0,0,0|1,0,0]=3 92 B11R0.160 CSCC[C@H](NC(C)=O)C(=O)O C02712 [0,2,0,0,0,0|0,0,0]=2 93 B9R1.6 O=C(O)C1CSCCN1 C03901 [1,0,0,1,0,0|0,0,1]=3 94 B9R1.6 O=C(O)[C@@H]1CCCC=N1 C00450 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.6 O=C(O)[C@@H]1CCCCN1 C00408 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.6 O=C(O)[C@@H]1CNCCN1 C19783 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.6 O=C(O)[C@H]1CNCCN1 C19780 [1,0,0,1,0,0|1,0,1]=4 98 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 C01879 [1,0,0,1,0,0|1,0,0]=3 99 B9R1.35 O=C1CC[C@H](C(=O)O)N1 C02237 [1,0,0,1,0,0|1,0,0]=3 100 B9R1.41 O=C(O)[C@H]1NCC[C@@H]1O C05147 [1,0,0,1,0,0|0,1,1]=4 101 B9R1.41 O=C(O)[C@H]1NCC[C@H]1O C19706 [1,0,0,1,0,0|0,1,1]=4 102 B11R1.74 O=C1C[C@@H](C(=O)O)NC(=O)N1 C00337 [0,1,0,1,0,0|1,1,0]=4 103 B11R1.21 O=C1C[C@@H](C(=O)O)CC[C@@H]1O C04670 [0,1,0,1,0,0|2,0,0]=4 104 B7R0.16 CC(=O)C(N)C(=O)O C03214 [1,0,0,0,1,0|1,0,0]=3 105 B7R0.16 CC(=O)[C@H](N)C(=O)O C03508 [1,0,0,0,1,0|1,0,0]=3 106 B7R0.16 CC(C(=O)O)C(=O)O C02170 [1,0,0,0,1,0|1,0,0]=3 107 B7R0.16 NC(C(=O)O)C(=O)O C00872 [1,0,0,0,1,0|2,0,0]=4 108 B7R0.16 O=C(O)C(O)C(=O)O C02287 [1,0,0,0,1,0|1,1,0]=4 109 B7R0.16 [*]C(=O)[C@@H]([*])C(=O)O C21651 [1,0,0,0,1,0|2,0,0]=4 110 B9R0.7 CC(=O)CCC(N)C(=O)O C05825 [1,0,0,0,0,1|2,0,0]=4 111 B9R0.7 CC(=O)OC[C@H](N)C(=O)O C00979 [1,0,0,0,0,1|2,0,0]=4 112 B9R0.7 CC(CNC(N)=O)C(=O)O C05100 [1,0,0,0,0,1|1,0,0]=3 113 B9R0.7 C[C@@H](NCC(=O)O)C(=O)O C03790 [1,0,0,0,0,1|1,0,0]=3 114 B9R0.7 C[C@H](CNC(N)=O)C(=O)O C21029 [1,0,0,0,0,1|1,0,0]=3 115 B9R0.7 NC(=O)NCC(F)C(=O)O C16631 [1,0,0,0,0,1|2,0,0]=4 116 B9R0.7 NC(=O)NC[C@H](N)C(=O)O C08264 [1,0,0,0,0,1|2,0,0]=4 117 B9R0.53 CC(=O)CC(O)CC(=O)O C16272 [1,0,0,0,0,1|1,1,0]=4