0 B9R1.35 CC(C)[C@@H]1COC(=O)N1 I5890 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.35 CC(C)[C@H]1COC(=O)N1 I2202 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,0,0,0|2,0,2]=4 4 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,0,0,0|2,0,2]=4 5 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,0,0,0|2,0,2]=4 6 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,0,0,0|2,0,2]=4 7 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H7112 [0,0,0,0,0,0|2,0,2]=4 8 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,0,0,0|2,0,2]=4 9 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,0,0,0|2,0,2]=4 10 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 H7114 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.35 O=C1CCC(C(=O)O)N1 P19419 [0,0,0,0,0,0|0,0,0]=0 12 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,0,0,0|0,0,0]=0 13 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,0,0,0|0,0,0]=0 14 B9R1.35 O=C1N[C@H](C(=O)O)CS1 O5524 [0,0,0,0,0,0|1,0,0]=1 15 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [1,0,0,0,0,0|1,0,1]=3 16 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [1,0,0,0,0,0|0,0,1]=2 17 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [1,0,0,0,0,0|0,0,1]=2 18 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [1,0,0,0,0,0|1,0,1]=3 19 B8R1.7 O=C(O)C1CC=CC1 C3045 [1,0,0,0,0,0|1,0,1]=3 20 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,0,0,0|0,0,1]=2 21 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,0,0,0|2,0,0]=3 22 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,0,0,0|2,0,0]=3 23 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,0,0,0|1,0,1]=3 24 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [1,0,0,0,0,0|1,0,1]=3 25 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,0,0,0|0,0,1]=2 26 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,0,0,0|0,0,1]=2 27 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,0,0,0|1,0,1]=3 28 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,0,0,0|1,0,1]=3 29 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 P6314 [0,1,0,0,0,0|0,0,0]=1 30 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 P6314 [0,1,0,0,0,0|0,0,0]=1 31 B10R1.14 COC(=O)[C@H]1CCC(=O)N1 P7358 [0,1,0,0,0,0|0,0,0]=1 32 B10R1.31 O=CC1=CC=C(C(=O)O)N1 F15336 [0,1,0,0,0,0|0,0,3]=4 33 B10R1.59 CC1=C(C(=O)O)NC(=O)N1 D4435 [0,1,0,0,0,0|1,0,2]=4 34 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [0,0,1,0,0,0|2,0,0]=3 35 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [0,0,1,0,0,0|1,0,1]=3 36 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,0,1,0,0,0|1,0,1]=3 37 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,0,1,0,0,0|1,0,1]=3 38 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [0,0,1,0,0,0|1,0,1]=3 39 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [0,0,1,0,0,0|2,0,0]=3 40 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,0,1,0,0,0|2,0,0]=3 41 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,0,1,0,0,0|2,0,0]=3 42 B8R0.9 NCC(=O)NCC(=O)O G0812 [0,0,1,0,0,0|1,0,0]=2 43 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,0,1,0,0,0|1,0,0]=2 44 B8R0.23 NC(=O)C[C@H](N)C(=O)O A6288 [0,0,1,0,0,0|3,0,0]=4 45 B8R0.23 N[C@H](CC(=O)O)C(=O)O A6088 [0,0,1,0,0,0|3,0,0]=4 46 B8R0.23 O=C(O)C[C@@H](O)C(=O)O M11009 [0,0,1,0,0,0|3,0,0]=4 47 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,1,0,0,0|3,0,0]=4 48 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,1,0,0,0|3,0,0]=4 49 B8R0.28 C=C(Cl)CCCC(=O)O C15670 [0,0,1,0,0,0|2,0,0]=3 50 B8R0.28 O=C(O)CCCC(=O)O G18793 [0,0,1,0,0,0|1,0,0]=2 51 B8R1.23 O=C1CC(C(=O)O)C1 O11072 [0,0,0,0,1,0|1,0,0]=2 52 B10R1.13 CN1CCC(C(=O)O)CC1 M5365 [0,0,0,0,0,1|3,0,0]=4 53 B10R1.13 NC1CCC(C(=O)O)CC1 A15458 [0,0,0,0,0,1|2,0,1]=4 54 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,0,0,1|2,0,1]=4 55 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,0,0,1|2,0,1]=4 56 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18114 [0,0,0,0,0,1|2,0,1]=4 57 B10R1.13 O=C(O)C1CCC(O)CC1 H0233 [0,0,0,0,0,1|1,0,2]=4 58 B10R1.54 CC1CCC(CC(=O)O)N1 M4466 [0,0,0,0,0,1|1,0,1]=3 59 B10R1.54 O=C(O)CN1CCC(=O)C1 O15897 [0,0,0,0,0,1|2,0,0]=3 60 B10R1.113 CC1CCCC(C(=O)O)N1 M7284 [0,0,0,0,0,1|1,0,1]=3 61 B10R1.113 O=C(O)C1CNCC(O)C1 H13087 [0,0,0,0,0,1|1,0,2]=4 62 B10R1.113 O=C1CCCC(C(=O)O)N1 O14392 [0,0,0,0,0,1|0,0,0]=1 63 B7R0.4 C=CCNCC(=O)O A18405 [1,0,1,0,0,0|2,0,0]=4 64 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [1,0,1,0,0,0|0,0,1]=3 65 B7R0.5 CCCC(N)C(=O)O N4933 [1,0,1,0,0,0|0,0,1]=3 66 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,0,1,0,0,0|0,0,1]=3 67 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,1,0,0,0|0,0,1]=3 68 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,1,0,0,0|0,0,1]=3 69 B7R0.5 NCCC(N)C(=O)O D14772 [1,0,1,0,0,0|1,0,0]=3 70 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,1,0,0,0|2,0,0]=4 71 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,1,0,0,0|2,0,0]=4 72 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,0,1,0,0,0|2,0,0]=4 73 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,0,1,0,0,0|0,0,1]=3 74 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,1,0,0,0|0,0,1]=3 75 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,1,0,0,0|0,0,1]=3 76 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,0,1,0,0,0|1,0,1]=4 77 B7R0.6 C(NC(C)=O)C(=O)O A1250 [1,0,1,0,0,0|0,0,0]=2 78 B7R0.6 CC(=O)CNC(C)=O O12675 [1,0,1,0,0,0|1,0,0]=3 79 B7R1.1 OC[C@@H]1CCCN1 P2200 [2,0,0,0,0,0|0,0,2]=4 80 B7R1.1 OC[C@H]1CCCN1 P6137 [2,0,0,0,0,0|0,0,2]=4 81 B7R1.1 OC[C@H]1CCCN1 P6137 [2,0,0,0,0,0|0,0,2]=4 82 B7R1.2 O=C1CCC(=O)C1 C13983 [2,0,0,0,0,0|1,0,1]=4 83 B7R1.2 O=C1CSC(=O)N1 T0472 [2,0,0,0,0,0|1,0,1]=4 84 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [2,0,0,0,0,0|2,0,0]=4 85 B7R1.2 O=C1C[C@H](O)CN1 H2610 [2,0,0,0,0,0|2,0,0]=4 86 B7R1.2 O=C1C[C@H](O)CN1 H2610 [2,0,0,0,0,0|2,0,0]=4 87 B7R1.2 O=C1C[C@H](O)CO1 H2611 [2,0,0,0,0,0|2,0,0]=4 88 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O M6292 [0,1,1,0,0,0|2,0,0]=4 89 B9R0.7 NC(=O)CC[C@H](N)C(=O)O G1257 [0,1,1,0,0,0|0,0,0]=2 90 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G3122 [0,1,1,0,0,0|0,0,0]=2 91 B9R0.7 N[C@H](CCC(=O)O)C(=O)O G6090 [0,1,1,0,0,0|0,0,0]=2 92 B9R0.8 COC(=O)[C@@H](N)CCSC M5535 [0,1,1,0,0,0|2,0,0]=4 93 B9R0.47 NCCCCC(N)C(=O)O L0399 [0,1,1,0,0,0|1,0,1]=4 94 B9R0.47 NCCCC[C@@H](N)C(=O)O H8309 [0,1,1,0,0,0|1,0,1]=4 95 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [0,1,1,0,0,0|1,0,1]=4 96 B9R0.47 NCCCC[C@H](N)C(=O)O L1919 [0,1,1,0,0,0|1,0,1]=4 97 B9R0.47 NCCCC[C@H](N)C(=O)O L6200 [0,1,1,0,0,0|1,0,1]=4 98 B9R0.47 NCCCC[C@H](N)C(=O)O L6279 [0,1,1,0,0,0|1,0,1]=4 99 B9R0.47 NCCCC[C@H](N)C(=O)O L6356 [0,1,1,0,0,0|1,0,1]=4 100 B9R0.47 N[C@@H](CSCCO)C(=O)O H7677 [0,1,1,0,0,0|0,0,2]=4 101 B9R0.47 N[C@H](CSCCO)C(=O)O A7678 [0,1,1,0,0,0|0,0,2]=4 102 B9R0.23 COC(=O)[C@@H](N)CC(=O)O A6325 [0,1,1,0,0,0|2,0,0]=4 103 B9R0.48 CCOC(=O)\C=C\C(=O)O F0286 [0,1,1,0,0,0|1,0,1]=4 104 B9R0.33 CC(C)[C@H](NC=O)C(=O)O V6329 [0,1,1,0,0,0|0,0,0]=2 105 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O A1273 [0,1,1,0,0,0|1,0,0]=3 106 B9R1.11 COC(=O)C1CC=CC1 M13309 [1,1,0,0,0,0|1,0,1]=4 107 B9R1.11 COC(=O)[C@@H]1CCCN1 P7690 [1,1,0,0,0,0|0,0,1]=3 108 B9R1.11 COC(=O)[C@H]1CCCN1 P7691 [1,1,0,0,0,0|0,0,1]=3 109 B9R1.41 CC1CNCC1C(=O)O M13281 [1,1,0,0,0,0|2,0,0]=4 110 B9R1.41 NC1CCCC1C(=O)O A14514 [1,1,0,0,0,0|1,0,1]=4 111 B9R1.41 NC1CNCC1C(=O)O A13448 [1,1,0,0,0,0|2,0,0]=4 112 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O A3768 [1,1,0,0,0,0|1,0,1]=4 113 B9R1.163 C[C@]1(C(=O)O)CCCN1 M16392 [1,1,0,0,0,0|0,0,1]=3 114 B9R1.163 NC1(C(=O)O)CCCC1 A12495 [1,1,0,0,0,0|1,0,1]=4 115 B9R1.163 NC1(C(=O)O)CCNC1 A14575 [1,1,0,0,0,0|2,0,0]=4 116 B11R1.3 O=CN1CCC(C(=O)O)CC1 F15222 [0,1,0,0,0,1|2,0,0]=4 117 B11R1.15 CCOC(=O)C1CCC(=O)C1 O15906 [0,2,0,0,0,0|1,0,0]=3 118 B11R1.15 CCOC(=O)N1CCC(=O)C1 E17756 [0,2,0,0,0,0|2,0,0]=4 119 B11R1.15 CCOC(=O)[C@@H]1CCC(=O)N1 P16749 [0,2,0,0,0,0|0,0,0]=2 120 B9R1.6 O=C(O)C1CC=CCC1 C3660 [0,0,1,1,0,0|2,0,0]=4 121 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,0,1,1,0,0|1,0,1]=4 122 B9R1.6 O=C(O)C1CCCCN1 P3033 [0,0,1,1,0,0|1,0,1]=4 123 B9R1.6 O=C(O)C1CCCCN1 P4996 [0,0,1,1,0,0|1,0,1]=4 124 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,0,1,1,0,0|1,0,1]=4 125 B9R1.6 O=C(O)[C@@H]1CCCCN1 L6054 [0,0,1,1,0,0|1,0,1]=4 126 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [0,0,1,1,0,0|1,0,1]=4 127 B9R2.39 [C@@H]12C=C[C@@H](C1)NC2=O A5100 [1,0,0,1,0,0|1,0,0]=3 128 B9R2.39 [C@@H]12C=C[C@@H](C1)NC2=O A5100 [1,0,0,1,0,0|1,0,0]=3 129 B11R2.139 O=C1NC2NC(=O)NC2N1 G7005 [0,0,0,1,0,1|2,0,0]=4 130 B7R1.18 O=C(O)C1CCN1 A19377 [1,0,0,0,1,0|0,0,0]=2 131 B7R1.18 O=C(O)C1CNC1 A18761 [1,0,0,0,1,0|1,0,1]=4 132 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,0,1,0|1,0,1]=4 133 B7R1.18 O=C(O)C1CNC1 A3585 [1,0,0,0,1,0|1,0,1]=4 134 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [1,0,0,0,1,0|0,0,0]=2 135 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,0,1,0|0,0,0]=2 136 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,0,1,0|0,0,0]=2 137 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [1,0,0,0,1,0|0,0,0]=2 138 B9R1.13 O=C(O)CC1CCCN1 P4464 [1,0,0,0,0,1|0,0,1]=3 139 B9R1.13 O=C(O)C[C@@H]1CCCN1 H17104 [1,0,0,0,0,1|0,0,1]=3 140 B9R1.13 O=C(O)C[C@H]1CCNC1 P14085 [1,0,0,0,0,1|2,0,0]=4 141 B11R1.20 CC(=O)NC1CCC(=O)CC1 A11713 [0,0,0,0,0,2|2,0,0]=4