0 B9R0.7 CC(=O)OC[C@H](N)C(=O)O A41380 [0,0,0,0,0,0|2,0,0]=2 1 B9R0.7 CC(C)CC[C@@H](N)C(=O)O A43927 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.7 C[C@H](CCC(=O)O)C(=O)O M62172 [0,0,0,0,0,0|1,0,0]=1 3 B9R0.7 N=C(N)NC[C@H](N)C(=O)O A40356 [0,0,0,0,0,0|3,0,0]=3 4 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G69583 [0,0,0,0,0,0|0,0,0]=0 5 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] H41308 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.8 C=CCC[C@H](N)C(=O)O A41502 [1,0,0,0,0,0|1,0,0]=2 7 B8R0.8 CC#CC[C@H](N)C(=O)O A32035 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.8 CCCC[C@H](N)C(=O)O A68582 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.8 CSCC[C@H](N)C(=O)O M60616 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.28 CC(=O)CCCC(=O)O A41468 [1,0,0,0,0,0|1,0,0]=2 11 B8R0.28 CC(=O)NCCC(=O)O A60540 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.28 CN(C)CCCC(=O)O D43497 [1,0,0,0,0,0|3,0,0]=4 13 B10R0.13 CC(=O)O[C@H](C)[C@H](N)C(=O)O A41520 [0,1,0,0,0,0|2,0,0]=3 14 B10R0.43 O=C(O)CCC(F)(F)C(=O)O D28095 [0,1,0,0,0,0|1,0,0]=2 15 B10R0.57 COC(=O)[C@H](N)CCC(=O)O A43462 [0,1,0,0,0,0|0,0,0]=1 16 B10R0.82 COC(=O)CC[C@@H](N)C(=O)O A69603 [0,1,0,0,0,0|0,0,0]=1 17 B10R0.82 COC(=O)CC[C@H](N)C(=O)O A68700 [0,1,0,0,0,0|0,0,0]=1 18 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O D60267 [0,1,0,0,0,0|0,0,0]=1 19 B10R1.13 NC(=O)C1CCC(=O)CC1 X69547 [0,0,0,1,0,0|3,0,0]=4 20 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 H11578 [0,0,0,1,0,0|1,0,1]=3 21 B10R1.13 O=C(O)[C@@H]1CC[C@H](O)CN1 H20354 [0,0,0,1,0,0|1,0,1]=3 22 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CC1 H13281 [0,0,0,1,0,0|2,0,1]=4 23 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CN1 H15603 [0,0,0,1,0,0|1,0,1]=3 24 B10R1.13 O=C(O)[C@H]1CC[C@@H](O)CN1 H21751 [0,0,0,1,0,0|1,0,1]=3 25 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 H13280 [0,0,0,1,0,0|2,0,1]=4 26 B10R1.13 O=C1CCC(C(=O)O)=NN1 X61638 [0,0,0,1,0,0|1,0,2]=4 27 B10R1.13 O=C1CCC(C(=O)O)CC1 X12147 [0,0,0,1,0,0|2,0,0]=3 28 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 X1308 [0,0,0,1,0,0|1,0,0]=2 29 B10R1.13 O=C1CC[C@H](C(=O)O)CN1 X1728 [0,0,0,1,0,0|2,0,0]=3 30 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 X41365 [0,0,0,1,0,0|2,0,0]=3 31 B10R1.83 CC1(C)C(N)CC1C(=O)O A15243 [0,0,0,1,0,0|2,0,1]=4 32 B10R1.83 CC1(C)[C@@H](C(=O)O)C[C@H]1N A60251 [0,0,0,1,0,0|2,0,1]=4 33 B10R1.83 CC1(C)[C@@H](N)C[C@@H]1C(=O)O A15244 [0,0,0,1,0,0|2,0,1]=4 34 B10R1.83 CC1(C)[C@@H](N)C[C@H]1C(=O)O A6050 [0,0,0,1,0,0|2,0,1]=4 35 B10R1.349 CC(=O)N1CC(C(=O)O)C1 A43387 [0,0,0,1,0,0|3,0,0]=4 36 B10R1.349 O=C(O)[C@H]1C[C@H](C(=O)O)C1 C43314 [0,0,0,1,0,0|1,0,0]=2 37 B10R1.359 O=C(O)[C@@H]1CCS(=O)(=O)N1 D13170 [0,0,0,1,0,0|1,0,1]=3 38 B8R0.23 CC(=O)C[C@H](C)C(=O)O M14719 [0,0,0,0,1,0|2,0,0]=3 39 B8R0.23 CC(=O)N[C@H](C)C(=O)O A68583 [0,0,0,0,1,0|3,0,0]=4 40 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A64092 [0,0,0,0,1,0|3,0,0]=4 41 B8R0.23 CC(=O)O[C@H](C)C(=O)O A64091 [0,0,0,0,1,0|3,0,0]=4 42 B8R0.23 CC(C)C[C@@H](N)C(=O)O L64923 [0,0,0,0,1,0|2,0,1]=4 43 B8R0.23 CC(C)[C@@H](N)CC(=O)O A67729 [0,0,0,0,1,0|2,0,1]=4 44 B8R0.23 CC(C)[C@H](N)CC(=O)O A38977 [0,0,0,0,1,0|2,0,1]=4 45 B8R0.23 CC(C)[C@H](N)CC(=O)O A43501 [0,0,0,0,1,0|2,0,1]=4 46 B8R0.23 C[C@@H](CC(=O)O)C(=O)O M41232 [0,0,0,0,1,0|1,0,0]=2 47 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O A41340 [0,0,0,0,1,0|1,0,1]=3 48 B8R0.23 N[C@@H](CC(=O)O)C(=O)O A68901 [0,0,0,0,1,0|0,0,0]=1 49 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] A60886 [0,0,0,0,1,0|0,0,1]=2 50 B8R0.23 N[C@@H](CS(=O)O)C(=O)O A69057 [0,0,0,0,1,0|1,0,0]=2 51 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O A41518 [0,0,0,0,0,1|0,0,0]=1 52 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A41519 [0,0,0,0,0,1|0,0,0]=1 53 B7R0.4 C#CCCCC(=O)O H43301 [2,0,0,0,0,0|1,0,1]=4 54 B7R0.4 CNCCCC(=O)O M63276 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.4 COCCCC(=O)O M67387 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.4 N#CCCCC(=O)O C41166 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.4 O=C(O)CCCCBr B39187 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.4 O=C(O)CCCCCl C39191 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.4 O=C(O)CCCCO H37199 [2,0,0,0,0,0|0,0,1]=3 60 B7R0.4 O=C(O)CNCCO H40270 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.4 O=C([O-])CCCCO S41306 [2,0,0,0,0,0|0,0,2]=4 62 B7R0.5 C#CC[C@@H](N)C(=O)O A41167 [2,0,0,0,0,0|0,0,2]=4 63 B7R0.5 C#CC[C@@H](N)C(=O)O A41354 [2,0,0,0,0,0|0,0,2]=4 64 B7R0.5 C#CC[C@H](N)C(=O)O A41168 [2,0,0,0,0,0|0,0,2]=4 65 B7R0.5 C#CC[C@H](N)C(=O)O A41353 [2,0,0,0,0,0|0,0,2]=4 66 B7R0.5 C#CC[C@H](N)C(=O)O A41355 [2,0,0,0,0,0|0,0,2]=4 67 B7R0.5 C=CC[C@@H](N)C(=O)O A41371 [2,0,0,0,0,0|0,0,1]=3 68 B7R0.5 C=CC[C@H](N)C(=O)O A68612 [2,0,0,0,0,0|0,0,1]=3 69 B7R0.5 CCC[C@@H](N)C(=O)O N40406 [2,0,0,0,0,0|0,0,1]=3 70 B7R0.5 CCC[C@H](O)C(=O)O H40390 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.5 COC[C@@H](N)C(=O)O A40353 [2,0,0,0,0,0|1,0,1]=4 72 B7R0.5 COC[C@@H](N)C(=O)O A61058 [2,0,0,0,0,0|1,0,1]=4 73 B7R0.5 COC[C@H](N)C(=O)O A40354 [2,0,0,0,0,0|1,0,1]=4 74 B7R0.5 COC[C@H](N)C(=O)O A67760 [2,0,0,0,0,0|1,0,1]=4 75 B7R0.5 NCC[C@@H](N)C(=O)O D40355 [2,0,0,0,0,0|1,0,0]=3 76 B7R0.5 NCC[C@H](F)C(=O)O A63044 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.5 NCC[C@H](N)C(=O)O D37858 [2,0,0,0,0,0|1,0,0]=3 78 B7R0.5 NCC[C@H](N)C(=O)O D68313 [2,0,0,0,0,0|1,0,0]=3 79 B7R0.5 NCC[C@H](O)C(=O)O A39157 [2,0,0,0,0,0|2,0,0]=4 80 B7R0.5 NOC[C@H](N)C(=O)O A39931 [2,0,0,0,0,0|2,0,0]=4 81 B7R0.5 N[C@@H](CCBr)C(=O)O A37762 [2,0,0,0,0,0|1,0,0]=3 82 B7R0.5 N[C@@H](CCO)C(=O)O A68603 [2,0,0,0,0,0|0,0,0]=2 83 B7R0.5 N[C@@H](CCS)C(=O)O H68345 [2,0,0,0,0,0|0,1,0]=3 84 B7R0.5 N[C@H](CCO)C(=O)O A68363 [2,0,0,0,0,0|0,0,0]=2 85 B7R0.5 N[C@H](CCS)C(=O)O A66150 [2,0,0,0,0,0|0,1,0]=3 86 B7R0.6 NC(=O)CCC(=O)O A63078 [2,0,0,0,0,0|0,0,1]=3 87 B7R0.6 O=C(O)CCC(F)F D59737 [2,0,0,0,0,0|2,0,0]=4 88 B9R0.8 CCCC[C@H](N)C(=O)OC M46518 [1,1,0,0,0,0|1,0,1]=4 89 B9R0.47 C=CCCC[C@H](N)C(=O)O A43841 [1,1,0,0,0,0|1,0,0]=3 90 B9R0.47 C=CCSC[C@@H](N)C(=O)O A41511 [1,1,0,0,0,0|1,0,0]=3 91 B9R0.47 C=CCSC[C@H](N)C(=O)O A36718 [1,1,0,0,0,0|1,0,0]=3 92 B9R0.47 CCCCC[C@@H](N)C(=O)O A43920 [1,1,0,0,0,0|1,0,1]=4 93 B9R0.47 CCCCC[C@H](N)C(=O)O A43919 [1,1,0,0,0,0|1,0,1]=4 94 B9R0.47 CCCCC[C@H](N)C(=O)O A43921 [1,1,0,0,0,0|1,0,1]=4 95 B9R0.47 NCCCC[C@@H](N)C(=O)O L64962 [1,1,0,0,0,0|1,0,1]=4 96 B9R0.1 C=C(C)CCCC(=O)OC M47085 [1,1,0,0,0,0|2,0,0]=4 97 B9R0.1 COC(=O)CCCC(=O)Cl M43405 [1,1,0,0,0,0|1,0,0]=3 98 B9R0.1 COC(=O)CCCC(=O)O M37961 [1,1,0,0,0,0|0,0,0]=2 99 B9R0.1 COC(=O)CCCC(C)=O M62839 [1,1,0,0,0,0|1,0,0]=3 100 B9R0.53 CN(CC(=O)O)CC(=O)O M67937 [1,1,0,0,0,0|1,0,0]=3 101 B9R0.11 CC(C)(CC(=O)O)C(=O)O D68876 [0,1,0,0,1,0|1,0,0]=3 102 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O C54074 [0,1,0,0,1,0|1,0,0]=3 103 B9R0.79 O=C(O)[C@H](Br)[C@H](Br)C(=O)O D40113 [0,1,0,0,1,0|1,0,0]=3 104 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O C54073 [0,1,0,0,1,0|1,0,0]=3 105 B11R0.169 C=C(CC(F)(F)C(=O)O)C(=O)O D6270 [0,2,0,0,0,0|1,0,1]=4 106 B11R0.120 COC(=O)CC[C@H](Br)C(=O)OC D43785 [0,2,0,0,0,0|1,0,0]=3 107 B11R0.120 COC(=O)CC[C@H](N)C(=O)OC G69375 [0,2,0,0,0,0|0,0,0]=2 108 B9R1.6 O=C(O)[C@@H]1CC=CCC1 C11079 [1,0,0,1,0,0|2,0,0]=4 109 B9R1.6 O=C(O)[C@@H]1CC=CCC1 C68354 [1,0,0,1,0,0|2,0,0]=4 110 B9R1.6 O=C(O)[C@@H]1CCCCN1 P43440 [1,0,0,1,0,0|1,0,1]=4 111 B9R1.6 O=C(O)[C@@H]1CCCCN1 P43443 [1,0,0,1,0,0|1,0,1]=4 112 B9R1.6 O=C(O)[C@H]1CC=CCC1 C11080 [1,0,0,1,0,0|2,0,0]=4 113 B9R1.6 O=C(O)[C@H]1CCCCN1 P28251 [1,0,0,1,0,0|1,0,1]=4 114 B9R1.6 O=C(O)[C@H]1CCCOC1 T0697 [1,0,0,1,0,0|1,0,1]=4 115 B9R1.35 C[C@@H]1CC[C@@H](C(=O)O)N1 M60259 [1,0,0,1,0,0|1,0,1]=4 116 B9R1.35 C[C@H]1CC[C@H](C(=O)O)N1 M60278 [1,0,0,1,0,0|1,0,1]=4 117 B9R1.35 O=C(O)C1CCC(O)C1 H41473 [1,0,0,1,0,0|1,0,1]=4 118 B9R1.35 O=C1CC[C@@H](C(=O)O)C1 X15326 [1,0,0,1,0,0|1,0,0]=3 119 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 X22343 [1,0,0,1,0,0|1,0,0]=3 120 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 X38776 [1,0,0,1,0,0|1,0,0]=3 121 B9R1.35 O=C1CC[C@@H](C(=O)O)S1 X10747 [1,0,0,1,0,0|1,0,0]=3 122 B9R1.35 O=C1CC[C@H](C(=O)O)C1 O7893 [1,0,0,1,0,0|1,0,0]=3 123 B9R1.35 O=C1CC[C@H](C(=O)O)C1 X15325 [1,0,0,1,0,0|1,0,0]=3 124 B9R1.35 O=C1CC[C@H](C(=O)O)O1 X37943 [1,0,0,1,0,0|1,0,0]=3 125 B9R1.35 O=C1CN[C@H](C(=O)O)C1 X30036 [1,0,0,1,0,0|2,0,0]=4 126 B9R1.35 O=C1C[C@H](C(=O)O)CN1 X13558 [1,0,0,1,0,0|2,0,0]=4 127 B9R1.69 C[C@H]1CCC(=O)NC1=O M43382 [1,0,0,1,0,0|2,0,0]=4 128 B9R1.69 N[C@H]1CCC(=O)NC1=O A29783 [1,0,0,1,0,0|1,0,0]=3 129 B9R1.69 N[C@H]1CCC(=O)NC1=O A41311 [1,0,0,1,0,0|1,0,0]=3 130 B9R1.69 O=C1CC[C@H](Br)C(=O)N1 B41113 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.95 O=C(O)C1CC(CO)C1 H11330 [1,0,0,1,0,0|1,0,1]=4 132 B9R1.110 CC(C(=O)O)C1CCO1 X59781 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.110 N[C@@H](C(=O)O)C1CCC1 A12996 [1,0,0,1,0,0|1,0,1]=4 134 B9R1.110 N[C@@H](C(=O)O)C1COC1 A8466 [1,0,0,1,0,0|2,0,0]=4 135 B9R1.110 N[C@H](C(=O)O)C1CCC1 A10555 [1,0,0,1,0,0|1,0,1]=4 136 B9R1.110 N[C@H](C(=O)O)C1CCC1 A12995 [1,0,0,1,0,0|1,0,1]=4 137 B9R1.110 N[C@H](C(=O)O)C1COC1 A8464 [1,0,0,1,0,0|2,0,0]=4 138 B9R1.110 N[C@H](C(=O)O)C1COC1 A8465 [1,0,0,1,0,0|2,0,0]=4 139 B9R1.112 N[C@@H](CC1CC1)C(=O)O A41508 [1,0,0,1,0,0|1,0,1]=4 140 B9R1.112 N[C@H](CC1CC1)C(=O)O C68587 [1,0,0,1,0,0|1,0,1]=4 141 B9R1.163 N[C@@]1(C(=O)O)CCNC1 A65489 [1,0,0,1,0,0|2,0,0]=4 142 B9R1.163 N[C@@]1(C(=O)O)CCOC1 A0696 [1,0,0,1,0,0|2,0,0]=4 143 B9R1.163 N[C@@]1(C(=O)O)CCOC1 A60223 [1,0,0,1,0,0|2,0,0]=4 144 B9R1.163 N[C@@]1(C(=O)O)CCOC1 A64109 [1,0,0,1,0,0|2,0,0]=4 145 B9R1.163 N[C@]1(C(=O)O)CCOC1 A60224 [1,0,0,1,0,0|2,0,0]=4 146 B9R1.1 O=CC1CCC(=O)CC1 X43715 [1,0,0,1,0,0|2,0,0]=4 147 B9R1.55 CN1C[C@@H](C(=O)O)C1=O M60220 [1,0,0,1,0,0|2,0,0]=4 148 B9R1.161 NC(=O)C1CC1C(=O)O C29921 [1,0,0,1,0,0|1,0,0]=3 149 B9R1.161 O=C(O)[C@@H]1C[C@H]1C(=O)O C29917 [1,0,0,1,0,0|0,0,0]=2 150 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O C29916 [1,0,0,1,0,0|0,0,0]=2 151 B9R1.152 CC1(C(=O)O)CC(=O)C1 M11657 [0,0,0,1,1,0|2,0,0]=4 152 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 C23552 [0,0,0,1,0,1|1,0,0]=3 153 B11R1.175 O=C(O)[C@@H]1CN[C@H](C(=O)O)C1 P65462 [0,0,0,1,0,1|1,0,0]=3 154 B11R1.166 C[C@@H]1CC(=O)CC[C@H]1C(=O)O M59967 [0,1,0,1,0,0|2,0,0]=4 155 B11R1.166 C[C@H]1CC(=O)CC[C@H]1C(=O)O M60235 [0,1,0,1,0,0|2,0,0]=4 156 B11R1.220 CC1(C(=O)O)CCC(=O)CC1 M22599 [0,1,0,1,0,0|2,0,0]=4 157 B11R1.22 COC(=O)C1CCC(=O)CC1 M47024 [0,1,0,1,0,0|2,0,0]=4 158 B11R1.22 COC(=O)[C@@H]1CC[C@H](O)CN1 M14678 [0,1,0,1,0,0|1,0,1]=4 159 B11R1.22 COC(=O)[C@@H]1CNC(=O)CN1 M41441 [0,1,0,1,0,0|2,0,0]=4 160 B11R1.22 COC(=O)[C@H]1CCC(=O)NC1 M0586 [0,1,0,1,0,0|2,0,0]=4 161 B11R1.853 COC(=O)C1CC(C(=O)O)C1 M16891 [0,1,0,1,0,0|1,0,0]=3 162 B11R1.853 COC(=O)[C@H]1C[C@@H](C(=O)O)C1 M19642 [0,1,0,1,0,0|1,0,0]=3 163 B11R1.226 COC(=O)C1CC(=O)C(Br)C1 M37161 [0,1,0,1,0,0|2,0,0]=4 164 B7R0.2 CC[C@H](N)CC(=O)O A69512 [1,0,0,0,1,0|1,0,1]=4 165 B7R0.2 N[C@@H](CO)CC(=O)O A38154 [1,0,0,0,1,0|0,0,1]=3 166 B7R0.16 CC(O)C(N)C(=O)O T61081 [0,0,0,0,2,0|1,0,1]=4 167 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A67434 [0,0,0,0,2,0|1,0,1]=4 168 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O A68604 [0,0,0,0,2,0|1,0,1]=4 169 B7R0.16 NC(=O)C(N)C(N)=O A39875 [0,0,0,0,2,0|2,0,0]=4 170 B9R0.55 CC(=O)CCCCC(=O)O A43811 [1,0,0,0,0,1|1,0,0]=3 171 B9R0.55 CC(=O)CCCOC(C)=O X62778 [1,0,0,0,0,1|2,0,0]=4