0 B9R0.7 C(C(=O)O)NC(=O)C(=O)O TS40490 [0,0,0,0,0,0|2,0,1]=3 1 B9R0.7 C(CC(=O)N)C(C(=O)O)N TS07181 [0,0,0,0,0,0|1,0,0]=1 2 B9R0.7 C(CC(=O)N)[C@@H](C(=O)N)N TS48145 [0,0,0,0,0,0|2,0,0]=2 3 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N TS74515 [0,0,0,0,0,0|1,0,0]=1 4 B9R0.7 C(CC(=O)N)[C@H](C(=O)N)N TS48146 [0,0,0,0,0,0|2,0,0]=2 5 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)N TS34574 [0,0,0,0,0,0|1,0,0]=1 6 B9R0.7 C(CC(=O)O)C(=C(F)F)F TS10376 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.7 C(CC(=O)O)C(=O)C(=O)O TS55733 [0,0,0,0,0,0|1,0,1]=2 8 B9R0.7 C(CC(=O)O)C(=O)C(=O)O TS70456 [0,0,0,0,0,0|1,0,1]=2 9 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS11984 [0,0,0,0,0,0|0,0,0]=0 10 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS15184 [0,0,0,0,0,0|0,0,0]=0 11 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS94015 [0,0,0,0,0,0|0,0,0]=0 12 B9R0.7 C(CC(=O)O)[C@@H](C(=O)N)N TS40387 [0,0,0,0,0,0|1,0,0]=1 13 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N TS15182 [0,0,0,0,0,0|0,0,0]=0 14 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N TS11825 [0,0,0,0,0,0|0,0,1]=1 15 B9R0.7 C(CC(=O)O)[C@H](C(=O)N)N TS40385 [0,0,0,0,0,0|1,0,0]=1 16 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)O TS15251 [0,0,0,0,0,0|1,0,2]=3 17 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)[O-] TS12453 [0,0,0,0,0,0|1,0,3]=4 18 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)[O-] TS12608 [0,0,0,0,0,0|1,0,3]=4 19 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)[O-] TS48539 [0,0,0,0,0,0|1,0,3]=4 20 B9R0.7 C(CC(=O)[O-])C(=O)C(=O)[O-] TS50159 [0,0,0,0,0,0|1,0,3]=4 21 B9R0.7 C(CC(=O)[O-])[C@@H](C(=O)[O-])N TS80662 [0,0,0,0,0,0|0,0,2]=2 22 B9R0.7 C(CC(=O)[O-])[C@H](C(=O)[O-])O TS51397 [0,0,0,0,0,0|1,0,2]=3 23 B9R0.7 C(CS(=O)O)[C@@H](C(=O)O)N TS12380 [0,0,0,0,0,0|1,0,0]=1 24 B9R0.7 C(CS(=O)O)[C@H](C(=O)O)N TS12381 [0,0,0,0,0,0|1,0,0]=1 25 B9R0.7 C([C@@H](C(=O)O)N)NC(=N)N TS48362 [0,0,0,0,0,0|3,0,0]=3 26 B9R0.7 C([C@@H](C(=O)O)N)NC(=O)N TS07297 [0,0,0,0,0,0|2,0,0]=2 27 B9R0.7 C([C@@H](C(=O)O)N)SC(=O)N TS42723 [0,0,0,0,0,0|2,0,0]=2 28 B9R0.7 C=C(CCC(=O)O)C(=O)O TS06923 [0,0,0,0,0,0|1,0,1]=2 29 B9R0.7 CC(C(=O)O)NCC(=O)O TS15185 [0,0,0,0,0,0|2,0,0]=2 30 B9R0.7 CC(C)CCC(C(=O)O)N TS07102 [0,0,0,0,0,0|2,0,1]=3 31 B9R0.7 CC(CCC(=O)O)C(=O)O TS07157 [0,0,0,0,0,0|1,0,0]=1 32 B9R0.7 CC(CSC(=O)C)C(=O)Cl TS48020 [0,0,0,0,0,0|4,0,0]=4 33 B9R0.7 CS(=O)CCC(C(=O)O)N TS42911 [0,0,0,0,0,0|2,0,0]=2 34 B9R0.7 CS(=O)CCC(C(=O)O)N TS93808 [0,0,0,0,0,0|2,0,0]=2 35 B9R0.7 CS(=O)CC[C@@H](C(=O)O)N TS42914 [0,0,0,0,0,0|2,0,0]=2 36 B9R0.7 C[C@H](CCC(=O)O)C(=O)O TS07161 [0,0,0,0,0,0|1,0,0]=1 37 B9R0.7 C[C@H](CC[N+](=O)[O-])C(=O)O TS40496 [0,0,0,0,0,0|2,0,1]=3 38 B9R0.7 C[S+](C)CC[C@@H](C(=O)O)N TS61973 [0,0,0,0,0,0|3,0,0]=3 39 B8R0.8 C(CC(C(=O)O)N)CN TS12622 [1,0,0,0,0,0|1,0,1]=3 40 B8R0.8 C(CC(C(=O)O)N)CN TS21454 [1,0,0,0,0,0|1,0,1]=3 41 B8R0.8 C(CC(C(=O)O)N)CN TS38757 [1,0,0,0,0,0|1,0,1]=3 42 B8R0.8 C(CON)C(C(=O)O)N TS39138 [1,0,0,0,0,0|2,0,0]=3 43 B8R0.8 C(CON)[C@@H](C(=O)O)N TS36804 [1,0,0,0,0,0|2,0,0]=3 44 B8R0.8 C(CON)[C@H](C(=O)O)N TS36805 [1,0,0,0,0,0|2,0,0]=3 45 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS07674 [1,0,0,0,0,0|1,0,1]=3 46 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS36671 [1,0,0,0,0,0|1,0,1]=3 47 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS51453 [1,0,0,0,0,0|1,0,1]=3 48 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS74512 [1,0,0,0,0,0|1,0,1]=3 49 B8R0.8 C(C[C@H](C(=O)O)N)CN TS12623 [1,0,0,0,0,0|1,0,1]=3 50 B8R0.8 CCCCC(C(=O)N)N TS43162 [1,0,0,0,0,0|2,0,1]=4 51 B8R0.8 CCCCC(C(=O)O)Br TS51947 [1,0,0,0,0,0|2,0,1]=4 52 B8R0.8 CCCCC(C(=O)O)N TS05663 [1,0,0,0,0,0|1,0,1]=3 53 B8R0.8 CCCCC(C(=O)O)O TS05717 [1,0,0,0,0,0|2,0,1]=4 54 B8R0.8 CCCCC(C)C(=O)O TS05567 [1,0,0,0,0,0|2,0,1]=4 55 B8R0.8 CCCC[C@@H](C(=O)N)N TS43160 [1,0,0,0,0,0|2,0,1]=4 56 B8R0.8 CCCC[C@@H](C(=O)O)N TS36593 [1,0,0,0,0,0|1,0,1]=3 57 B8R0.8 CCCC[C@H](C(=O)O)N TS05658 [1,0,0,0,0,0|1,0,1]=3 58 B8R0.8 CCSC[C@@H](C(=O)O)N TS07588 [1,0,0,0,0,0|2,0,1]=4 59 B8R0.8 CSCCC(C(=O)O)N TS37819 [1,0,0,0,0,0|2,0,0]=3 60 B8R0.8 CSCCC(C(=O)O)N TS61974 [1,0,0,0,0,0|2,0,0]=3 61 B8R0.8 CSCCC(C(=O)O)O TS65052 [1,0,0,0,0,0|3,0,0]=4 62 B8R0.8 CSCC[C@@H](C(=O)N)N TS07498 [1,0,0,0,0,0|3,0,0]=4 63 B8R0.8 CSCC[C@@H](C(=O)N)N TS15401 [1,0,0,0,0,0|3,0,0]=4 64 B8R0.8 CSCC[C@@H](C(=O)O)N TS07583 [1,0,0,0,0,0|2,0,0]=3 65 B8R0.8 CSCC[C@@H](C(=O)O)N TS09902 [1,0,0,0,0,0|2,0,0]=3 66 B8R0.8 CSCC[C@@H](C(=O)O)N TS35372 [1,0,0,0,0,0|2,0,0]=3 67 B8R0.8 CSCC[C@@H](C(=O)O)N TS93972 [1,0,0,0,0,0|2,0,0]=3 68 B8R0.8 CSCC[C@H](C(=O)[O-])N TS12996 [1,0,0,0,0,0|2,0,1]=4 69 B8R0.8 C[Se]CCC(C(=O)O)N TS53596 [1,0,0,0,0,0|2,0,0]=3 70 B8R0.8 C[Se]CCC(C(=O)O)N TS93321 [1,0,0,0,0,0|2,0,0]=3 71 B8R0.8 C[Se]CC[C@@H](C(=O)O)N TS64910 [1,0,0,0,0,0|2,0,0]=3 72 B8R0.9 CC(=NO)CCC(=O)O TS05643 [1,0,0,0,0,0|2,0,1]=4 73 B8R0.9 CCC(C)CCC(=O)O TS36505 [1,0,0,0,0,0|2,0,1]=4 74 B8R0.9 CN(CCC(=O)O)N=O TS36639 [1,0,0,0,0,0|3,0,0]=4 75 B8R0.28 C(C(=O)Cl)OCC(=O)Cl TS12948 [1,0,0,0,0,0|3,0,0]=4 76 B8R0.28 C(C(=O)N)SCC(=O)N TS07453 [1,0,0,0,0,0|3,0,0]=4 77 B8R0.28 C(C(=O)O)NCC(=O)O TS05807 [1,0,0,0,0,0|1,0,0]=2 78 B8R0.28 C(C(=O)O)OCC(=O)O TS22953 [1,0,0,0,0,0|1,0,0]=2 79 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] TS46216 [1,0,0,0,0,0|1,0,2]=4 80 B8R0.28 C(C(=O)[O-])NCC(=O)[O-] TS51962 [1,0,0,0,0,0|1,0,2]=4 81 B8R0.28 C(C=CC(=O)O)C(=O)O TS36453 [1,0,0,0,0,0|0,0,2]=3 82 B8R0.28 C(CC(=O)Cl)CC(=O)Cl TS12636 [1,0,0,0,0,0|2,0,0]=3 83 B8R0.28 C(CC(=O)N)CC(=O)O TS05646 [1,0,0,0,0,0|1,0,0]=2 84 B8R0.28 C(CC(=O)O)CC(=O)O TS05706 [1,0,0,0,0,0|0,0,0]=1 85 B8R0.28 C(CC(=O)[O-])CC(=O)[O-] TS13768 [1,0,0,0,0,0|0,0,2]=3 86 B8R0.28 C(CC(=S)O)CC(=S)O TS53688 [1,0,0,0,0,0|0,2,0]=3 87 B8R0.28 C(CNC(=N)N)C(=O)O TS08983 [1,0,0,0,0,0|3,0,0]=4 88 B8R0.28 C(CNC(=N)S)C(=O)O TS07452 [1,0,0,0,0,0|2,1,0]=4 89 B8R0.28 C(CNC(=O)N)C(=O)O TS36649 [1,0,0,0,0,0|2,0,0]=3 90 B8R0.28 C(CSC(=N)N)C(=O)O TS48678 [1,0,0,0,0,0|3,0,0]=4 91 B8R0.28 CC(=O)CC=CC(=O)O TS36269 [1,0,0,0,0,0|1,0,2]=4 92 B8R0.28 CC(=O)CCCC(=O)O TS36468 [1,0,0,0,0,0|1,0,0]=2 93 B8R0.28 CC(=O)NCCC(=O)O TS05634 [1,0,0,0,0,0|2,0,0]=3 94 B8R0.28 CC(C)CCCC(=O)O TS36507 [1,0,0,0,0,0|2,0,1]=4 95 B8R0.28 CN(C)CCCC(=O)O TS12444 [1,0,0,0,0,0|3,0,0]=4 96 B10R0.13 C(C([C@@H](C(=O)O)N)O)C(=O)O TS42534 [0,1,0,0,0,0|0,0,0]=1 97 B10R0.13 C[C@H]([C@@H](C(=O)O)N)OC(=O)C TS42275 [0,1,0,0,0,0|2,0,0]=3 98 B10R0.13 C[C@H]([C@@H](C(=O)O)N)OC(=O)C TS53912 [0,1,0,0,0,0|2,0,0]=3 99 B10R0.43 CC(C)(CCC(=O)O)C(=O)O TS47120 [0,1,0,0,0,0|1,0,0]=2 100 B10R0.43 CC(CCC(=O)O)(C(=O)O)N TS42263 [0,1,0,0,0,0|0,0,0]=1 101 B10R0.57 COC(=O)[C@@H](CCC(=O)N)N TS01422 [0,1,0,0,0,0|1,0,0]=2 102 B10R0.57 COC(=O)[C@H](CCC(=O)N)N TS64918 [0,1,0,0,0,0|1,0,0]=2 103 B10R0.57 COC(=O)[C@H](CCC(=O)O)N TS42276 [0,1,0,0,0,0|0,0,0]=1 104 B10R0.82 C(CC(=NO)O)[C@@H](C(=O)O)N TS11506 [0,1,0,0,0,0|0,0,1]=2 105 B10R0.82 C(CC(=O)NN)[C@@H](C(=O)O)N TS42287 [0,1,0,0,0,0|1,0,0]=2 106 B10R0.82 C(CC(C(=O)O)N)C(CN)F TS19122 [0,1,0,0,0,0|2,0,1]=4 107 B10R0.82 C(CC(C(=O)O)N)C(CN)O TS54122 [0,1,0,0,0,0|1,0,1]=3 108 B10R0.82 C(C[C@@H](C(=O)O)N)[C@H](CN)O TS11550 [0,1,0,0,0,0|1,0,1]=3 109 B10R0.82 CCS(=O)CCC(C(=O)O)N TS47765 [0,1,0,0,0,0|2,0,0]=3 110 B10R0.82 COC(=O)CCC(C(=O)O)N TS42274 [0,1,0,0,0,0|0,0,0]=1 111 B10R0.82 COC(=O)CC[C@@H](C(=O)N)N TS18363 [0,1,0,0,0,0|1,0,0]=2 112 B10R0.82 COC(=O)CC[C@@H](C(=O)O)N TS42268 [0,1,0,0,0,0|0,0,0]=1 113 B10R0.82 COC(=O)CC[C@H](C(=O)O)N TS42269 [0,1,0,0,0,0|0,0,0]=1 114 B10R0.84 CNC(CCC(=O)O)C(=O)O TS16311 [0,1,0,0,0,0|0,0,0]=1 115 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O TS60153 [0,1,0,0,0,0|0,0,0]=1 116 B10R0.84 CN[C@H](CCC(=O)O)C(=O)O TS42265 [0,1,0,0,0,0|0,0,0]=1 117 B10R0.92 C(C(C(=O)O)N)OP(=O)([O-])[O-] TS77218 [0,1,0,0,0,0|2,0,1]=4 118 B10R0.92 C(CC(F)(F)F)[C@@H](C(=O)O)N TS45265 [0,1,0,0,0,0|2,0,1]=4 119 B10R0.92 C(CP(=O)(O)O)C(C(=O)O)N TS48383 [0,1,0,0,0,0|1,0,0]=2 120 B10R0.92 C(CP(=O)(O)O)[C@@H](C(=O)O)N TS48385 [0,1,0,0,0,0|1,0,0]=2 121 B10R0.92 C(CP(=O)(O)O)[C@H](C(=O)O)N TS48386 [0,1,0,0,0,0|1,0,0]=2 122 B10R0.92 C(CS(=O)(=O)O)C(C(=O)O)N TS15123 [0,1,0,0,0,0|1,0,0]=2 123 B10R0.92 C(CS(=O)(=O)O)[C@@H](C(=O)O)N TS15122 [0,1,0,0,0,0|1,0,0]=2 124 B10R0.92 C(CS(=O)(=O)O)[C@H](C(=O)O)N TS15121 [0,1,0,0,0,0|1,0,0]=2 125 B10R0.92 C([C@@H](C(=O)O)N)OP(=O)(O)O TS15422 [0,1,0,0,0,0|2,0,0]=3 126 B10R0.92 C([C@@H](C(=O)O)N)OS(=O)(=O)O TS48715 [0,1,0,0,0,0|2,0,0]=3 127 B10R0.92 C([C@@H](C(=O)O)N)SS(=O)(=O)O TS38089 [0,1,0,0,0,0|2,0,0]=3 128 B10R0.92 C([C@@H](C(=O)[O-])N)SS(=O)(=O)O TS23639 [0,1,0,0,0,0|2,0,1]=4 129 B10R0.92 C([C@H](C(=O)O)N)OS(=O)(=O)O TS48714 [0,1,0,0,0,0|2,0,0]=3 130 B10R0.92 CP(=O)(CCC(C(=O)O)N)O TS18578 [0,1,0,0,0,0|1,0,0]=2 131 B10R0.92 CS(=N)(=O)CCC(C(=O)O)N TS14633 [0,1,0,0,0,0|2,0,0]=3 132 B10R0.92 CS(=N)(=O)CC[C@@H](C(=O)O)N TS14632 [0,1,0,0,0,0|2,0,0]=3 133 B10R0.92 CS(=O)(=O)CCC(C(=O)O)N TS14791 [0,1,0,0,0,0|1,0,1]=3 134 B10R0.92 CS(=O)(=O)CC[C@@H](C(=O)O)N TS14792 [0,1,0,0,0,0|1,0,1]=3 135 B10R0.92 CS(=O)(=O)CC[C@H](C(=O)O)N TS14790 [0,1,0,0,0,0|1,0,1]=3 136 B10R0.93 C(C(C(=O)O)N)C(C(=O)O)F TS11981 [0,1,0,0,0,0|0,0,0]=1 137 B10R0.93 C(C(C(=O)O)N)C(C(=O)O)N TS11505 [0,1,0,0,0,0|0,0,0]=1 138 B10R0.93 C([C@@H](C(=O)O)N)[C@@H](C(=O)O)F TS11979 [0,1,0,0,0,0|0,0,0]=1 139 B10R0.93 C([C@@H](C(=O)O)N)[C@@H](C(=O)O)N TS56600 [0,1,0,0,0,0|0,0,0]=1 140 B10R0.93 C([C@@H](C(=O)O)N)[C@@H](C(=O)O)O TS42532 [0,1,0,0,0,0|0,0,0]=1 141 B10R0.93 C([C@@H](C(=O)O)N)[C@H](C(=O)O)F TS11978 [0,1,0,0,0,0|0,0,0]=1 142 B10R0.93 C([C@@H](C(=O)O)N)[C@H](C(=O)O)F TS11980 [0,1,0,0,0,0|0,0,0]=1 143 B10R0.93 C([C@@H](C(=O)O)N)[C@H](C(=O)O)O TS42533 [0,1,0,0,0,0|0,0,0]=1 144 B10R0.93 C([C@H](C(=O)O)N)[C@@H](C(=O)O)N TS25689 [0,1,0,0,0,0|0,0,0]=1 145 B10R0.93 C([C@H](C(=O)O)N)[C@H](C(=O)O)N TS56599 [0,1,0,0,0,0|0,0,0]=1 146 B10R0.93 C=C(CC(C(=O)O)N)C(=O)O TS11107 [0,1,0,0,0,0|0,0,1]=2 147 B10R0.93 CC(CC(C)C(=O)O)C(=O)O TS11227 [0,1,0,0,0,0|1,0,0]=2 148 B10R0.93 C[C@H](C[C@@H](C(=O)O)N)C(=O)O TS42270 [0,1,0,0,0,0|0,0,0]=1 149 B10R1.13 C1CC(=O)CCC1C(=O)O TS37561 [0,0,0,1,0,0|2,0,0]=3 150 B10R1.13 C1CC(=O)NCC1C(=O)O TS90741 [0,0,0,1,0,0|2,0,0]=3 151 B10R1.13 C1CC(CCC1C(=O)O)O TS06943 [0,0,0,1,0,0|2,0,1]=4 152 B10R1.13 C1C[C@H](NC[C@@H]1O)C(=O)O TS14843 [0,0,0,1,0,0|1,0,1]=3 153 B10R1.13 C1C[C@H](NC[C@H]1O)C(=O)O TS87571 [0,0,0,1,0,0|1,0,1]=3 154 B10R1.13 C1[C@@H](CC[C@H](C1)O)C(=O)O TS40167 [0,0,0,1,0,0|2,0,1]=4 155 B10R1.58 CN1CC(CC1=O)C(=O)O TS06828 [0,0,0,1,0,0|3,0,0]=4 156 B10R1.83 CC1(C(CC1N)C(=O)O)C TS91958 [0,0,0,1,0,0|2,0,1]=4 157 B10R1.83 CC1([C@@H](C[C@@H]1N)C(=O)O)C TS92161 [0,0,0,1,0,0|2,0,1]=4 158 B10R1.83 CC1([C@H](C[C@@H]1N)C(=O)O)C TS92913 [0,0,0,1,0,0|2,0,1]=4 159 B10R1.349 C1[C@@H](N[C@H]1C(=O)O)C(=O)O TS40281 [0,0,0,1,0,0|0,0,0]=1 160 B10R1.359 C1CS(=O)(=O)NC1C(=O)O TS42881 [0,0,0,1,0,0|1,0,1]=3 161 B8R0.23 C(=C(Cl)Cl)C(C(=O)O)N TS45077 [0,0,0,0,1,0|2,0,1]=4 162 B8R0.23 C(C(=O)C(=O)O)C(=O)O TS05694 [0,0,0,0,1,0|1,0,1]=3 163 B8R0.23 C(C(C(=O)O)Br)C(=O)O TS53789 [0,0,0,0,1,0|1,0,0]=2 164 B8R0.23 C(C(C(=O)O)Cl)C(=O)O TS10241 [0,0,0,0,1,0|1,0,0]=2 165 B8R0.23 C(C(C(=O)O)N)C(=O)N TS36641 [0,0,0,0,1,0|1,0,0]=2 166 B8R0.23 C(C(C(=O)O)N)C(=O)N TS40817 [0,0,0,0,1,0|1,0,0]=2 167 B8R0.23 C(C(C(=O)O)O)C(=O)O TS05865 [0,0,0,0,1,0|1,0,0]=2 168 B8R0.23 C(C(C(=O)O)O)C(=O)O TS23073 [0,0,0,0,1,0|1,0,0]=2 169 B8R0.23 C(C(C(=O)O)S)C(=O)O TS09847 [0,0,0,0,1,0|1,0,0]=2 170 B8R0.23 C(C(C(=O)[O-])N)C(=O)[O-] TS41549 [0,0,0,0,1,0|0,0,2]=3 171 B8R0.23 C(C(C(=O)[O-])N)C(=O)[O-] TS45294 [0,0,0,0,1,0|0,0,2]=3 172 B8R0.23 C(C(C(=O)[O-])N)C(=O)[O-] TS93538 [0,0,0,0,1,0|0,0,2]=3 173 B8R0.23 C(C(C(=O)[O-])O)C(=O)[O-] TS13121 [0,0,0,0,1,0|1,0,2]=4 174 B8R0.23 C(C(C(=O)[O-])O)C(=O)[O-] TS18175 [0,0,0,0,1,0|1,0,2]=4 175 B8R0.23 C(C(C(=O)[O-])O)C(=O)[O-] TS46373 [0,0,0,0,1,0|1,0,2]=4 176 B8R0.23 C(C(C(=O)[O-])S)C(=O)[O-] TS74992 [0,0,0,0,1,0|1,0,2]=4 177 B8R0.23 C([C@@H](C(=O)N)N)C(=O)N TS12435 [0,0,0,0,1,0|2,0,0]=3 178 B8R0.23 C([C@@H](C(=O)N)N)C(=O)O TS36647 [0,0,0,0,1,0|1,0,0]=2 179 B8R0.23 C([C@@H](C(=O)O)Br)C(=O)O TS53790 [0,0,0,0,1,0|1,0,0]=2 180 B8R0.23 C([C@@H](C(=O)O)Cl)C(=O)O TS10240 [0,0,0,0,1,0|1,0,0]=2 181 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS05808 [0,0,0,0,1,0|0,0,0]=1 182 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS77146 [0,0,0,0,1,0|0,0,0]=1 183 B8R0.23 C([C@@H](C(=O)O)N)S(=O)O TS41261 [0,0,0,0,1,0|1,0,0]=2 184 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O TS05866 [0,0,0,0,1,0|1,0,0]=2 185 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)[O-] TS45295 [0,0,0,0,1,0|0,0,2]=3 186 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)[O-] TS45583 [0,0,0,0,1,0|0,0,2]=3 187 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)[O-] TS57977 [0,0,0,0,1,0|0,0,2]=3 188 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)[O-] TS63611 [0,0,0,0,1,0|0,0,2]=3 189 B8R0.23 C([C@@H](C(=O)[O-])N)C(=O)[O-] TS84257 [0,0,0,0,1,0|0,0,2]=3 190 B8R0.23 C([C@@H](C(=O)[O-])O)C(=O)O TS41572 [0,0,0,0,1,0|1,0,1]=3 191 B8R0.23 C([C@@H](C(=O)[O-])O)C(=O)[O-] TS18174 [0,0,0,0,1,0|1,0,2]=4 192 B8R0.23 C([C@@H](C(=O)[O-])O)C(=O)[O-] TS46371 [0,0,0,0,1,0|1,0,2]=4 193 B8R0.23 C([C@H](C(=O)N)N)C(=O)O TS36642 [0,0,0,0,1,0|1,0,0]=2 194 B8R0.23 C([C@H](C(=O)O)Cl)C(=O)O TS10242 [0,0,0,0,1,0|1,0,0]=2 195 B8R0.23 C([C@H](C(=O)O)N)C(=O)O TS93443 [0,0,0,0,1,0|0,0,0]=1 196 B8R0.23 C([C@H](C(=O)O)O)C(=O)O TS01888 [0,0,0,0,1,0|1,0,0]=2 197 B8R0.23 C=C(CC(=O)O)C(=O)O TS00102 [0,0,0,0,1,0|1,0,1]=3 198 B8R0.23 CC(=CC(=O)O)C(=O)O TS36451 [0,0,0,0,1,0|1,0,2]=4 199 B8R0.23 CC(=CC(=O)O)C(=O)O TS36455 [0,0,0,0,1,0|1,0,2]=4 200 B8R0.23 CC(C(=O)O)NC(=O)N TS36648 [0,0,0,0,1,0|3,0,0]=4 201 B8R0.23 CC(C)C(CC(=O)O)N TS36592 [0,0,0,0,1,0|2,0,1]=4 202 B8R0.23 CC(C)CC(C(=O)O)N TS36599 [0,0,0,0,1,0|2,0,1]=4 203 B8R0.23 CC(C)CC(C(=O)O)N TS36676 [0,0,0,0,1,0|2,0,1]=4 204 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS01527 [0,0,0,0,1,0|2,0,1]=4 205 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS18946 [0,0,0,0,1,0|2,0,1]=4 206 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS36675 [0,0,0,0,1,0|2,0,1]=4 207 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS93953 [0,0,0,0,1,0|2,0,1]=4 208 B8R0.23 CC(C)C[C@H](C(=O)O)N TS59534 [0,0,0,0,1,0|2,0,1]=4 209 B8R0.23 CC(C)[C@@H](CC(=O)O)N TS36595 [0,0,0,0,1,0|2,0,1]=4 210 B8R0.23 CC(C)[C@H](CC(=O)O)N TS36600 [0,0,0,0,1,0|2,0,1]=4 211 B8R0.23 CC(CC(=O)C)C(=O)O TS05533 [0,0,0,0,1,0|2,0,0]=3 212 B8R0.23 CC(CC(=O)O)C(=O)C TS05531 [0,0,0,0,1,0|2,0,0]=3 213 B8R0.23 CC(CC(=O)O)C(=O)O TS00108 [0,0,0,0,1,0|1,0,0]=2 214 B8R0.23 CN(C)C[C@@H](C(=O)O)N TS36673 [0,0,0,0,1,0|3,0,0]=4 215 B8R0.23 CN(C)C[C@H](C(=O)O)N TS36670 [0,0,0,0,1,0|3,0,0]=4 216 B8R0.23 CS(=O)C[C@@H](C(=O)O)N TS10058 [0,0,0,0,1,0|2,0,0]=3 217 B8R0.23 C[C@@H](C(=O)O)OC(=O)C TS05702 [0,0,0,0,1,0|3,0,0]=4 218 B8R0.23 C[C@@H](CC(=O)O)C(=O)O TS05707 [0,0,0,0,1,0|1,0,0]=2 219 B8R0.23 C[C@@H]([C@H](CC(=O)O)N)O TS45051 [0,0,0,0,1,0|1,0,1]=3 220 B8R0.23 C[C@H](CC(=O)O)C(=O)O TS05708 [0,0,0,0,1,0|1,0,0]=2 221 B10R0.96 C(CC(=O)O)C(CC(=O)O)N TS42264 [0,0,0,0,0,1|0,0,0]=1 222 B10R0.96 C(CC(=O)O)[C@@H](CC(=O)O)N TS53913 [0,0,0,0,0,1|0,0,0]=1 223 B10R0.96 CC(=O)CC(=O)CCC(=O)O TS10957 [0,0,0,0,0,1|2,0,1]=4 224 B10R0.96 CC(CCC(=O)Cl)CC(=O)Cl TS53800 [0,0,0,0,0,1|3,0,0]=4 225 B10R0.96 CC(CCC(=O)O)CC(=O)O TS11217 [0,0,0,0,0,1|1,0,0]=2 226 B10R0.98 C(CNC(=N)N)[C@@H](C(=O)O)N TS18369 [0,0,0,0,0,1|2,0,0]=3 227 B10R0.98 C(C[C@@H](C(=O)O)N)CC(=O)N TS42147 [0,0,0,0,0,1|1,0,0]=2 228 B10R0.98 C(C[C@@H](C(=O)O)N)CC(=O)O TS02074 [0,0,0,0,0,1|0,0,0]=1 229 B10R0.98 C([C@@H](C(=O)O)N)SCC(=O)O TS47702 [0,0,0,0,0,1|0,0,0]=1 230 B10R0.98 CC(=O)C(CCOC(=O)C)Cl TS14307 [0,0,0,0,0,1|3,0,0]=4 231 B7R0.4 C(CC(=O)O)CON TS18930 [2,0,0,0,0,0|2,0,0]=4 232 B7R0.4 C(CCBr)CC(=O)O TS14721 [2,0,0,0,0,0|1,0,1]=4 233 B7R0.4 C(CCCl)CC(=O)O TS06138 [2,0,0,0,0,0|1,0,1]=4 234 B7R0.4 C(CCN)CC(=O)O TS04661 [2,0,0,0,0,0|1,0,1]=4 235 B7R0.4 C(CCN)CC(=O)O TS41314 [2,0,0,0,0,0|1,0,1]=4 236 B7R0.4 C=CCCCC(=O)O TS04449 [2,0,0,0,0,0|1,0,0]=3 237 B7R0.4 C=CCNCC(=O)O TS41063 [2,0,0,0,0,0|2,0,0]=4 238 B7R0.4 CCCCCC(=O)O TS32204 [2,0,0,0,0,0|1,0,1]=4 239 B7R0.4 CNCCCC(=O)O TS41308 [2,0,0,0,0,0|2,0,0]=4 240 B7R0.5 C#CCC(C(=O)O)N TS04373 [2,0,0,0,0,0|0,0,2]=4 241 B7R0.5 C#CC[C@H](C(=O)O)N TS04370 [2,0,0,0,0,0|0,0,2]=4 242 B7R0.5 C(C#N)[C@@H](C(=O)O)N TS32049 [2,0,0,0,0,0|1,0,1]=4 243 B7R0.5 C(C=O)C(C(=O)O)N TS32274 [2,0,0,0,0,0|0,0,0]=2 244 B7R0.5 C(CBr)C(C(=O)O)Br TS27394 [2,0,0,0,0,0|2,0,0]=4 245 B7R0.5 C(CBr)[C@@H](C(=O)O)N TS68673 [2,0,0,0,0,0|1,0,0]=3 246 B7R0.5 C(CN)C(C(=O)O)N TS32337 [2,0,0,0,0,0|1,0,0]=3 247 B7R0.5 C(CN)C(C(=O)O)N TS51238 [2,0,0,0,0,0|1,0,0]=3 248 B7R0.5 C(CN)C(C(=O)O)O TS02964 [2,0,0,0,0,0|2,0,0]=4 249 B7R0.5 C(CN)[C@@H](C(=O)O)N TS01514 [2,0,0,0,0,0|1,0,0]=3 250 B7R0.5 C(CN)[C@@H](C(=O)O)N TS54154 [2,0,0,0,0,0|1,0,0]=3 251 B7R0.5 C(CN)[C@@H](C(=O)O)O TS46625 [2,0,0,0,0,0|2,0,0]=4 252 B7R0.5 C(CN)[C@H](C(=O)O)F TS04856 [2,0,0,0,0,0|2,0,0]=4 253 B7R0.5 C(CN)[C@H](C(=O)O)N TS04719 [2,0,0,0,0,0|1,0,0]=3 254 B7R0.5 C(CN)[C@H](C(=O)O)N TS51237 [2,0,0,0,0,0|1,0,0]=3 255 B7R0.5 C(CO)C(C(=O)O)N TS32380 [2,0,0,0,0,0|0,0,0]=2 256 B7R0.5 C(CO)[C@@H](C(=O)O)N TS01524 [2,0,0,0,0,0|0,0,0]=2 257 B7R0.5 C(CO)[C@@H](C(=O)O)N TS59867 [2,0,0,0,0,0|0,0,0]=2 258 B7R0.5 C(CO)[C@@H](C(=O)O)O TS32406 [2,0,0,0,0,0|1,0,0]=3 259 B7R0.5 C(CO)[C@H](C(=O)O)N TS01423 [2,0,0,0,0,0|0,0,0]=2 260 B7R0.5 C(CS)C(C(=O)O)N TS05996 [2,0,0,0,0,0|0,1,0]=3 261 B7R0.5 C(CS)[C@@H](C(=O)O)N TS05998 [2,0,0,0,0,0|0,1,0]=3 262 B7R0.5 C(CS)[C@H](C(=O)O)N TS05994 [2,0,0,0,0,0|0,1,0]=3 263 B7R0.5 C=CCC(C(=O)O)N TS22958 [2,0,0,0,0,0|0,0,1]=3 264 B7R0.5 C=CC[C@@H](C(=O)O)N TS59542 [2,0,0,0,0,0|0,0,1]=3 265 B7R0.5 C=CC[C@H](C(=O)O)N TS01416 [2,0,0,0,0,0|0,0,1]=3 266 B7R0.5 C=CC[C@H](C(=O)O)N TS41064 [2,0,0,0,0,0|0,0,1]=3 267 B7R0.5 CC(C(=O)O)NC=O TS32276 [2,0,0,0,0,0|2,0,0]=4 268 B7R0.5 CC(CC=C)C(=O)O TS04437 [2,0,0,0,0,0|1,0,1]=4 269 B7R0.5 CCCC(C(=O)O)Br TS14719 [2,0,0,0,0,0|1,0,1]=4 270 B7R0.5 CCCC(C(=O)O)N TS04663 [2,0,0,0,0,0|0,0,1]=3 271 B7R0.5 CCC[C@@H](C(=O)N)N TS41224 [2,0,0,0,0,0|1,0,1]=4 272 B7R0.5 CCC[C@@H](C(=O)O)N TS93993 [2,0,0,0,0,0|0,0,1]=3 273 B7R0.5 CCC[C@H](C(=O)O)N TS04664 [2,0,0,0,0,0|0,0,1]=3 274 B7R0.5 CNC[C@@H](C(=O)O)N TS32335 [2,0,0,0,0,0|1,0,1]=4 275 B7R0.5 CNC[C@H](C(=O)O)N TS32332 [2,0,0,0,0,0|1,0,1]=4 276 B7R0.5 COCC(C(=O)O)N TS32379 [2,0,0,0,0,0|1,0,1]=4 277 B7R0.5 COC[C@@H](C(=O)O)N TS32377 [2,0,0,0,0,0|1,0,1]=4 278 B7R0.5 COC[C@@H](C(=O)O)N TS41554 [2,0,0,0,0,0|1,0,1]=4 279 B7R0.5 COC[C@H](C(=O)O)N TS59337 [2,0,0,0,0,0|1,0,1]=4 280 B7R0.5 CSC[C@@H](C(=O)O)N TS01687 [2,0,0,0,0,0|1,0,1]=4 281 B7R0.5 C[C@@H](C(=O)O)NC=O TS32273 [2,0,0,0,0,0|2,0,0]=4 282 B7R0.6 C(C(=O)O)NC(=O)N TS04703 [2,0,0,0,0,0|1,0,1]=4 283 B7R0.6 C(CC(=O)N)C(=O)N TS32194 [2,0,0,0,0,0|1,0,1]=4 284 B7R0.6 C(CC(=O)O)C(=O)N TS32275 [2,0,0,0,0,0|0,0,1]=3 285 B7R0.6 C(CC(=O)O)C(=O)O TS04698 [2,0,0,0,0,0|1,0,1]=4 286 B7R0.6 C(CC(=O)O)C(=O)O TS79519 [2,0,0,0,0,0|1,0,1]=4 287 B7R0.6 C(C[N+](=O)[O-])C(=O)O TS32372 [2,0,0,0,0,0|2,0,0]=4 288 B7R0.6 CC(=O)CCC(=O)O TS64917 [2,0,0,0,0,0|1,0,1]=4 289 B7R0.6 CC(C)CCC(=O)O TS32208 [2,0,0,0,0,0|1,0,1]=4 290 B9R0.6 CCCC(C(C(=O)O)N)F TS07562 [1,1,0,0,0,0|1,0,1]=4 291 B9R0.6 CCC[C@@H]([C@H](C(=O)O)N)O TS07320 [1,1,0,0,0,0|1,0,1]=4 292 B9R0.6 CCC[C@H]([C@@H](C(=O)O)N)O TS07317 [1,1,0,0,0,0|1,0,1]=4 293 B9R0.8 CCCCC(C(=O)OC)N TS48157 [1,1,0,0,0,0|1,0,1]=4 294 B9R0.8 CCCC[C@@H](C(=O)OC)N TS48152 [1,1,0,0,0,0|1,0,1]=4 295 B9R0.8 COC(=O)C(CCSC)N TS37822 [1,1,0,0,0,0|2,0,0]=4 296 B9R0.8 COC(=O)[C@@H](CCSC)N TS37817 [1,1,0,0,0,0|2,0,0]=4 297 B9R0.8 COC(=O)[C@H](CCCN)N TS49564 [1,1,0,0,0,0|1,0,1]=4 298 B9R0.8 COC(=O)[C@H](CCSC)N TS07678 [1,1,0,0,0,0|2,0,0]=4 299 B9R0.13 C(CC(C(=O)O)NN)CN TS15192 [1,1,0,0,0,0|1,0,1]=4 300 B9R0.13 CCCC[C@@H](C(=O)O)NC TS40325 [1,1,0,0,0,0|1,0,1]=4 301 B9R0.47 C#CCSC[C@@H](C(=O)O)N TS42069 [1,1,0,0,0,0|1,0,1]=4 302 B9R0.47 C(CCN)CC(C(=O)O)N TS39859 [1,1,0,0,0,0|1,0,1]=4 303 B9R0.47 C(CCN)CC(C(=O)O)N TS49566 [1,1,0,0,0,0|1,0,1]=4 304 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS01964 [1,1,0,0,0,0|1,0,1]=4 305 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS07239 [1,1,0,0,0,0|1,0,1]=4 306 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS16616 [1,1,0,0,0,0|1,0,1]=4 307 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS20155 [1,1,0,0,0,0|1,0,1]=4 308 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS34096 [1,1,0,0,0,0|1,0,1]=4 309 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS49563 [1,1,0,0,0,0|1,0,1]=4 310 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS54315 [1,1,0,0,0,0|1,0,1]=4 311 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS74520 [1,1,0,0,0,0|1,0,1]=4 312 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS92968 [1,1,0,0,0,0|1,0,1]=4 313 B9R0.47 C(CCN)C[C@H](C(=O)O)N TS07236 [1,1,0,0,0,0|1,0,1]=4 314 B9R0.47 C(CCO)CC(C(=O)O)N TS07321 [1,1,0,0,0,0|0,0,1]=3 315 B9R0.47 C(CCO)C[C@@H](C(=O)O)N TS40513 [1,1,0,0,0,0|0,0,1]=3 316 B9R0.47 C(COC[C@@H](C(=O)O)N)N TS15392 [1,1,0,0,0,0|1,0,1]=4 317 B9R0.47 C(CSC[C@@H](C(=O)O)N)N TS38025 [1,1,0,0,0,0|1,0,1]=4 318 B9R0.47 C(CSC[C@@H](C(=O)O)N)O TS42913 [1,1,0,0,0,0|0,0,1]=3 319 B9R0.47 C(CSC[C@H](C(=O)O)N)O TS42912 [1,1,0,0,0,0|0,0,1]=3 320 B9R0.47 C=CCCCC(C(=O)O)N TS06870 [1,1,0,0,0,0|1,0,0]=3 321 B9R0.47 C=CCCC[C@@H](C(=O)O)N TS06866 [1,1,0,0,0,0|1,0,0]=3 322 B9R0.47 C=CCSCC(C(=O)O)N TS11429 [1,1,0,0,0,0|1,0,0]=3 323 B9R0.47 CCCCCC(C(=O)O)N TS07110 [1,1,0,0,0,0|1,0,1]=4 324 B9R0.47 CCSCCC(C(=O)O)N TS39380 [1,1,0,0,0,0|1,0,1]=4 325 B9R0.47 CCSCC[C@@H](C(=O)O)N TS42612 [1,1,0,0,0,0|1,0,1]=4 326 B9R0.47 CCSCC[C@H](C(=O)O)N TS42611 [1,1,0,0,0,0|1,0,1]=4 327 B9R0.51 CC(C)(CCC=C)C(=O)O TS06715 [1,1,0,0,0,0|2,0,0]=4 328 B9R0.51 CC(CCCN)(C(=O)O)N TS15069 [1,1,0,0,0,0|1,0,1]=4 329 B9R0.1 C(CNC(=O)CCl)C(=O)O TS12102 [1,1,0,0,0,0|2,0,0]=4 330 B9R0.1 C(CNC(=O)CN)C(=O)O TS40383 [1,1,0,0,0,0|2,0,0]=4 331 B9R0.1 C=CC(=O)OCCC(=O)O TS40148 [1,1,0,0,0,0|2,0,0]=4 332 B9R0.1 CC(=O)NCCC(=O)OC TS07077 [1,1,0,0,0,0|2,0,0]=4 333 B9R0.1 CN(CCCC(=O)O)N=O TS07179 [1,1,0,0,0,0|2,0,0]=4 334 B9R0.1 COC(=O)CCCC(=O)Cl TS16581 [1,1,0,0,0,0|1,0,0]=3 335 B9R0.1 COC(=O)CCCC(=O)O TS70778 [1,1,0,0,0,0|0,0,0]=2 336 B9R0.1 COC(=O)CCC[N+](=O)[O-] TS40493 [1,1,0,0,0,0|1,0,1]=4 337 B9R0.53 C(C(=O)CC(=O)O)C(=O)O TS40363 [1,1,0,0,0,0|0,0,1]=3 338 B9R0.53 C(C(=O)O)S(=O)CC(=O)O TS43017 [1,1,0,0,0,0|1,0,0]=3 339 B9R0.53 C(C(CC(=O)O)N)C(=O)O TS40510 [1,1,0,0,0,0|0,0,0]=2 340 B9R0.53 CC(=CC(=O)O)CC(=O)O TS06933 [1,1,0,0,0,0|0,0,2]=4 341 B9R0.53 CC(CC(=O)O)CC(=O)O TS02847 [1,1,0,0,0,0|0,0,0]=2 342 B9R0.53 CN(CC(=O)O)CC(=O)O TS39916 [1,1,0,0,0,0|1,0,0]=3 343 B9R0.56 C(C(=O)O)NCP(=O)(O)O TS15555 [1,1,0,0,0,0|2,0,0]=4 344 B9R0.56 C(C(=O)O)NCP(=O)(O)O TS44966 [1,1,0,0,0,0|2,0,0]=4 345 B9R0.56 C(CC(=O)O)CS(=O)(=O)N TS03191 [1,1,0,0,0,0|1,0,1]=4 346 B9R0.11 C(C(=O)O)C(C(=O)O)(F)F TS10370 [0,1,0,0,1,0|1,0,0]=3 347 B9R0.11 CC(C)(CC(=O)O)C(=O)O TS39624 [0,1,0,0,1,0|1,0,0]=3 348 B9R0.11 CC(CC(=O)O)(C(=O)O)N TS40505 [0,1,0,0,1,0|0,0,0]=2 349 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)N TS40504 [0,1,0,0,1,0|0,0,0]=2 350 B9R0.11 C[C@](CC(=O)O)(C(=O)O)N TS40506 [0,1,0,0,1,0|0,0,0]=2 351 B9R0.39 CNC(CC(=O)O)C(=O)O TS40500 [0,1,0,0,1,0|0,0,0]=2 352 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O TS40503 [0,1,0,0,1,0|0,0,0]=2 353 B9R0.57 C(C(C(=O)O)N)S(=O)(=O)O TS44984 [0,1,0,0,1,0|1,0,0]=3 354 B9R0.57 C([C@@H](C(=O)O)N)P(=O)(O)O TS44967 [0,1,0,0,1,0|1,0,0]=3 355 B9R0.57 C([C@@H](C(=O)O)N)S(=O)(=O)O TS15768 [0,1,0,0,1,0|1,0,0]=3 356 B9R0.57 C([C@H](C(=O)O)N)P(=O)(O)O TS44964 [0,1,0,0,1,0|1,0,0]=3 357 B9R0.79 C(C(C(=O)O)Br)(C(=O)O)Br TS33750 [0,1,0,0,1,0|1,0,0]=3 358 B9R0.79 C(C(C(=O)O)N)(C(=O)O)N TS40593 [0,1,0,0,1,0|0,0,0]=2 359 B9R0.79 C(C(C(=O)O)O)(C(=O)O)O TS62824 [0,1,0,0,1,0|1,0,0]=3 360 B9R0.79 C(C(C(=O)O)O)(C(=O)O)O TS93628 [0,1,0,0,1,0|1,0,0]=3 361 B9R0.79 C(C(C(=O)O)S)(C(=O)O)S TS14982 [0,1,0,0,1,0|1,0,0]=3 362 B9R0.79 C(C(C(=O)[O-])O)(C(=O)O)O TS12345 [0,1,0,0,1,0|1,0,1]=4 363 B9R0.79 C(C(C(=O)[O-])O)(C(=O)O)O TS13107 [0,1,0,0,1,0|1,0,1]=4 364 B9R0.79 C(C(C(=O)[O-])O)(C(=O)O)O TS15930 [0,1,0,0,1,0|1,0,1]=4 365 B9R0.79 C(C(C(=O)[O-])O)(C(=O)O)O TS42373 [0,1,0,0,1,0|1,0,1]=4 366 B9R0.79 CC(C(C(=O)O)N)C(=O)O TS40502 [0,1,0,0,1,0|0,0,0]=2 367 B9R0.79 CC(C(C)C(=O)O)C(=O)O TS40369 [0,1,0,0,1,0|1,0,0]=3 368 B9R0.79 C[C@H]([C@H](C)C(=O)O)C(=O)O TS40375 [0,1,0,0,1,0|1,0,0]=3 369 B9R0.79 [C@@H]([C@@H](C(=O)O)Br)(C(=O)O)Br TS33751 [0,1,0,0,1,0|1,0,0]=3 370 B9R0.79 [C@@H]([C@@H](C(=O)O)O)(C(=O)O)N TS40710 [0,1,0,0,1,0|0,0,0]=2 371 B9R0.79 [C@@H]([C@@H](C(=O)O)O)(C(=O)O)O TS07629 [0,1,0,0,1,0|1,0,0]=3 372 B9R0.79 [C@@H]([C@@H](C(=O)O)S)(C(=O)O)S TS14983 [0,1,0,0,1,0|1,0,0]=3 373 B9R0.79 [C@@H]([C@H](C(=O)O)F)(C(=O)O)N TS09994 [0,1,0,0,1,0|0,0,0]=2 374 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)N TS07537 [0,1,0,0,1,0|0,0,0]=2 375 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)N TS07538 [0,1,0,0,1,0|0,0,0]=2 376 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS25523 [0,1,0,0,1,0|1,0,0]=3 377 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS30019 [0,1,0,0,1,0|1,0,0]=3 378 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS48195 [0,1,0,0,1,0|1,0,0]=3 379 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS62711 [0,1,0,0,1,0|1,0,0]=3 380 B9R0.79 [C@@H]([C@H](C(=O)O)O)(C(=O)O)O TS62827 [0,1,0,0,1,0|1,0,0]=3 381 B9R0.79 [C@H](C(C(=O)O)O)(C(=O)O)N TS07539 [0,1,0,0,1,0|0,0,0]=2 382 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O TS07630 [0,1,0,0,1,0|1,0,0]=3 383 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O TS30020 [0,1,0,0,1,0|1,0,0]=3 384 B9R0.79 [C@H]([C@@H](C(=O)O)O)(C(=O)O)O TS50443 [0,1,0,0,1,0|1,0,0]=3 385 B9R0.79 [C@H]([C@@H](C(=O)[O-])O)(C(=O)O)O TS59816 [0,1,0,0,1,0|1,0,1]=4 386 B9R0.79 [C@H]([C@H](C(=O)O)O)(C(=O)O)N TS07536 [0,1,0,0,1,0|0,0,0]=2 387 B11R0.109 COC(=O)CCC[C@@H](C(=O)O)N TS44071 [0,1,0,0,0,1|0,0,0]=2 388 B11R0.150 C(CC(C(=O)O)Br)C(C(=O)O)Br TS59246 [0,1,0,0,0,1|1,0,0]=3 389 B11R0.150 C(CC(C(=O)O)N)C(C(=O)O)N TS47238 [0,1,0,0,0,1|0,0,0]=2 390 B11R0.150 C(C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N TS62673 [0,1,0,0,0,1|0,0,0]=2 391 B11R0.150 C(C[C@@H](C(=O)O)N)[C@H](C(=O)O)N TS46561 [0,1,0,0,0,1|0,0,0]=2 392 B11R0.150 C(C[C@H](C(=O)O)N)[C@H](C(=O)O)N TS62674 [0,1,0,0,0,1|0,0,0]=2 393 B11R0.150 CC(C(=O)O)SSC(C)C(=O)O TS43826 [0,1,0,0,0,1|2,0,0]=4 394 B11R0.150 CC(CCC(C)C(=O)O)C(=O)O TS45749 [0,1,0,0,0,1|1,0,0]=3 395 B11R0.318 C(CC(C(=O)O)N)CP(=O)(O)O TS53817 [0,1,0,0,0,1|1,0,0]=3 396 B11R0.318 C(CC(C(=O)[O-])N)CP(=O)(O)O TS19506 [0,1,0,0,0,1|1,0,1]=4 397 B11R0.318 C(C[C@@H](C(=O)O)N)CP(=O)(O)O TS53816 [0,1,0,0,0,1|1,0,0]=3 398 B11R0.318 C(C[C@H](C(=O)O)N)CP(=O)(O)O TS53819 [0,1,0,0,0,1|1,0,0]=3 399 B11R0.308 CC(C(C(=O)O)N)OP(=O)(O)O TS18770 [0,2,0,0,0,0|2,0,0]=4 400 B11R0.308 C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O TS18769 [0,2,0,0,0,0|2,0,0]=4 401 B11R0.429 C[C@](CCP(=O)(O)O)(C(=O)O)N TS53818 [0,2,0,0,0,0|1,0,0]=3 402 B11R0.120 COC(=O)CCC(=C)C(=O)OC TS13138 [0,2,0,0,0,0|1,0,1]=4 403 B11R0.120 COC(=O)CCC(=O)C(=O)OC TS09048 [0,2,0,0,0,0|1,0,1]=4 404 B11R0.120 COC(=O)CCC(C(=O)OC)Br TS57188 [0,2,0,0,0,0|1,0,0]=3 405 B11R0.120 COC(=O)CC[C@@H](C(=O)OC)N TS08532 [0,2,0,0,0,0|0,0,0]=2 406 B11R0.120 COC(=O)CC[C@H](C(=O)OC)N TS44072 [0,2,0,0,0,0|0,0,0]=2 407 B11R0.141 C(CC(=O)C=[N+]=[N-])[C@H](C(=O)O)N TS12980 [0,2,0,0,0,0|1,0,0]=3 408 B11R0.141 C([C@@H](C(=O)O)N)OC(=O)C=[N+]=[N-] TS45589 [0,2,0,0,0,0|2,0,0]=4 409 B11R0.141 CCNC(=O)CC[C@H](C(=O)O)N TS13503 [0,2,0,0,0,0|1,0,0]=3 410 B11R0.141 CCOC(=O)CC[C@@H](C(=O)O)N TS13652 [0,2,0,0,0,0|0,0,0]=2 411 B11R0.302 CCS(=O)(=O)CCC(C(=O)O)N TS18098 [0,2,0,0,0,0|1,0,1]=4 412 B11R0.302 [2H]OP(=O)(O)OC[C@@H](C(=O)O)N TS15421 [0,2,0,0,0,0|2,0,0]=4 413 B9R1.6 C1C=CCN[C@@H]1C(=O)O TS36225 [1,0,0,1,0,0|1,0,1]=4 414 B9R1.6 C1CC(CC=C1)C(=O)O TS02731 [1,0,0,1,0,0|2,0,0]=4 415 B9R1.6 C1CC(COC1)C(=O)O TS02098 [1,0,0,1,0,0|1,0,1]=4 416 B9R1.6 C1CC(NNC1)C(=O)O TS36476 [1,0,0,1,0,0|1,0,1]=4 417 B9R1.6 C1CC(OC=C1)C(=O)O TS36279 [1,0,0,1,0,0|2,0,0]=4 418 B9R1.6 C1CCNC(C1)C(=O)O TS02458 [1,0,0,1,0,0|1,0,1]=4 419 B9R1.6 C1CCNC(C1)C(=O)O TS42975 [1,0,0,1,0,0|1,0,1]=4 420 B9R1.6 C1CCNC(C1)C(=O)O TS94706 [1,0,0,1,0,0|1,0,1]=4 421 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS56211 [1,0,0,1,0,0|1,0,1]=4 422 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS94954 [1,0,0,1,0,0|1,0,1]=4 423 B9R1.6 C1CCN[C@H](C1)C(=O)O TS01764 [1,0,0,1,0,0|1,0,1]=4 424 B9R1.6 C1CCN[C@H](C1)C(=O)O TS94583 [1,0,0,1,0,0|1,0,1]=4 425 B9R1.6 C1C[C@@H](CC=C1)C(=O)O TS36128 [1,0,0,1,0,0|2,0,0]=4 426 B9R1.6 C1C[C@H](CC=C1)C(=O)O TS90359 [1,0,0,1,0,0|2,0,0]=4 427 B9R1.35 C1C(NC(=O)N1)C(=O)O TS36460 [1,0,0,1,0,0|1,0,0]=3 428 B9R1.35 C1CC(=O)CC1C(=O)O TS70700 [1,0,0,1,0,0|1,0,0]=3 429 B9R1.35 C1CC(=O)C[C@@H]1C(=O)O TS90178 [1,0,0,1,0,0|1,0,0]=3 430 B9R1.35 C1CC(=O)C[C@H]1C(=O)O TS86854 [1,0,0,1,0,0|1,0,0]=3 431 B9R1.35 C1CC(=O)NC1C(=O)O TS05440 [1,0,0,1,0,0|0,0,0]=2 432 B9R1.35 C1CC(=O)NC1C(=O)[O-] TS09995 [1,0,0,1,0,0|0,0,1]=3 433 B9R1.35 C1CC(=O)N[C@@H]1C(=O)N TS36282 [1,0,0,1,0,0|1,0,0]=3 434 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O TS05437 [1,0,0,1,0,0|0,0,0]=2 435 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] TS09996 [1,0,0,1,0,0|0,0,1]=3 436 B9R1.35 C1CC(=O)N[C@@H]1C(=O)[O-] TS34243 [1,0,0,1,0,0|0,0,1]=3 437 B9R1.35 C1CC(=O)N[C@H]1C(=O)O TS05430 [1,0,0,1,0,0|0,0,0]=2 438 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O TS59548 [1,0,0,1,0,0|1,0,0]=3 439 B9R1.35 C1C[C@@H](C[C@H]1C(=O)O)O TS36473 [1,0,0,1,0,0|1,0,1]=4 440 B9R1.35 C1[C@H](NC(=O)S1)C(=O)O TS07313 [1,0,0,1,0,0|1,0,0]=3 441 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS43718 [1,0,0,1,0,0|2,0,0]=4 442 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS71273 [1,0,0,1,0,0|2,0,0]=4 443 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS94150 [1,0,0,1,0,0|2,0,0]=4 444 B9R1.35 CC(=O)C1CCC(=O)O1 TS36267 [1,0,0,1,0,0|2,0,0]=4 445 B9R1.69 C1CC(=O)NC(=O)C1N TS42830 [1,0,0,1,0,0|1,0,0]=3 446 B9R1.69 C1CC(=O)NC(=O)C1N TS86733 [1,0,0,1,0,0|1,0,0]=3 447 B9R1.69 C1CC(=O)NC(=O)C1N TS93583 [1,0,0,1,0,0|1,0,0]=3 448 B9R1.69 C1CC(=O)NC(=O)C1N TS93593 [1,0,0,1,0,0|1,0,0]=3 449 B9R1.93 C1[C@@H]([C@]1(C(=O)O)N)CO TS05644 [1,0,0,1,0,0|0,0,1]=3 450 B9R1.95 C1C(CC1C(=O)O)CO TS85681 [1,0,0,1,0,0|1,0,1]=4 451 B9R1.110 C1C(CO1)C(C(=O)O)N TS85945 [1,0,0,1,0,0|2,0,0]=4 452 B9R1.110 C1C(CO1)[C@@H](C(=O)O)N TS92709 [1,0,0,1,0,0|2,0,0]=4 453 B9R1.110 C1C(CO1)[C@H](C(=O)O)N TS92093 [1,0,0,1,0,0|2,0,0]=4 454 B9R1.110 C1CC(C1)C(C(=O)O)N TS36394 [1,0,0,1,0,0|1,0,1]=4 455 B9R1.110 C1CC(C1)[C@@H](C(=O)O)N TS36400 [1,0,0,1,0,0|1,0,1]=4 456 B9R1.110 C1CC(C1)[C@H](C(=O)O)N TS36414 [1,0,0,1,0,0|1,0,1]=4 457 B9R1.112 C1CC1CC(C(=O)O)N TS05457 [1,0,0,1,0,0|1,0,1]=4 458 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS02288 [1,0,0,1,0,0|1,0,1]=4 459 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS42976 [1,0,0,1,0,0|1,0,1]=4 460 B9R1.112 C1CC1C[C@H](C(=O)O)N TS36407 [1,0,0,1,0,0|1,0,1]=4 461 B9R1.163 C1CCC(C1)(C(=O)O)N TS46849 [1,0,0,1,0,0|1,0,1]=4 462 B9R1.163 C1CNCC1(C(=O)O)N TS36481 [1,0,0,1,0,0|2,0,0]=4 463 B9R1.163 C1COCC1(C(=O)O)N TS05648 [1,0,0,1,0,0|2,0,0]=4 464 B9R1.163 C1CSCC1(C(=O)O)N TS07359 [1,0,0,1,0,0|2,0,0]=4 465 B9R1.1 C1CC(=O)CCC1C=O TS29491 [1,0,0,1,0,0|2,0,0]=4 466 B9R1.161 [C@@H]1([C@@H](O1)C(=O)O)C(=O)O TS05695 [1,0,0,1,0,0|1,0,0]=3 467 B9R1.161 [C@@H]1([C@H](O1)C(=O)O)C(=O)O TS05696 [1,0,0,1,0,0|1,0,0]=3 468 B9R1.152 CC1(CC(=O)C1)C(=O)O TS86052 [0,0,0,1,1,0|2,0,0]=4 469 B11R1.710 C1CS(=O)(=O)NC1CC(=O)O TS89428 [0,0,0,1,0,1|1,0,1]=4 470 B11R1.175 C1C(CNC1C(=O)O)C(=O)O TS11108 [0,0,0,1,0,1|1,0,0]=3 471 B11R1.175 C1C(NC(S1)C(=O)O)C(=O)O TS14007 [0,0,0,1,0,1|0,0,0]=2 472 B11R1.175 C1CC(SC1C(=O)O)C(=O)O TS13840 [0,0,0,1,0,1|1,0,0]=3 473 B11R1.175 C1[C@H](CN[C@@H]1C(=O)O)C(=O)O TS11105 [0,0,0,1,0,1|1,0,0]=3 474 B11R1.704 C1[C@H]([C@H]1C(=O)O)[C@@H](C(=O)O)N TS11102 [0,0,0,1,0,1|0,0,0]=2 475 B11R1.1389 C1[C@@](C[C@H]1C(=O)O)(N)C(=O)O TS11101 [0,1,0,1,0,0|0,0,0]=2 476 B11R1.22 COC(=O)C1CCC(=O)CC1 TS77152 [0,1,0,1,0,0|2,0,0]=4 477 B11R1.22 COC(=O)C1CCC(=O)NC1 TS88703 [0,1,0,1,0,0|2,0,0]=4 478 B11R1.22 COC(=O)[C@H]1CC[C@H](CN1)O TS86470 [0,1,0,1,0,0|1,0,1]=4 479 B11R1.1387 C[C@@]1(C[C@@]1(C)C(=O)O)C(=O)O TS10953 [0,1,0,1,0,0|1,0,0]=3 480 B7R0.2 C(C(CN)N)C(=O)O TS32339 [1,0,0,0,1,0|1,0,1]=4 481 B7R0.2 C([C@@H](CN)N)C(=O)O TS08133 [1,0,0,0,1,0|1,0,1]=4 482 B7R0.2 C([C@@H](CO)N)C(=O)O TS32376 [1,0,0,0,1,0|0,0,1]=3 483 B7R0.2 C([C@H](CN)N)C(=O)O TS08078 [1,0,0,0,1,0|1,0,1]=4 484 B7R0.2 C([C@H](CO)N)C(=O)O TS74514 [1,0,0,0,1,0|0,0,1]=3 485 B7R0.2 CCC(CC(=O)O)N TS04672 [1,0,0,0,1,0|1,0,1]=4 486 B7R0.2 CC[C@@H](CC(=O)O)N TS32279 [1,0,0,0,1,0|1,0,1]=4 487 B7R0.2 CC[C@H](CC(=O)O)N TS04666 [1,0,0,0,1,0|1,0,1]=4 488 B7R0.16 C(=O)(C(=O)O)C(=O)O TS04690 [0,0,0,0,2,0|1,0,1]=4 489 B7R0.16 C(=O)(C(=O)O)C(=O)O TS06034 [0,0,0,0,2,0|1,0,1]=4 490 B7R0.16 C(C(=O)N)(C(=O)N)N TS32277 [0,0,0,0,2,0|2,0,0]=4 491 B7R0.16 C(C(=O)O)(C(=O)O)N TS01343 [0,0,0,0,2,0|0,0,0]=2 492 B7R0.16 C(C(=O)O)(C(=O)O)O TS32405 [0,0,0,0,2,0|1,0,0]=3 493 B7R0.16 CC(C(=O)O)C(=O)O TS59975 [0,0,0,0,2,0|1,0,0]=3 494 B7R0.16 CC(C(C(=O)O)N)O TS32381 [0,0,0,0,2,0|1,0,1]=4 495 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O TS32386 [0,0,0,0,2,0|1,0,1]=4 496 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O TS39862 [0,0,0,0,2,0|1,0,1]=4 497 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O TS74521 [0,0,0,0,2,0|1,0,1]=4 498 B9R0.4 CSCC[C@@H](CC(=O)O)N TS37818 [1,0,0,0,0,1|2,0,0]=4 499 B9R0.55 C(C=CCC(=O)O)C(=O)O TS06932 [1,0,0,0,0,1|0,0,1]=3 500 B9R0.55 C(CC(=O)O)CNC(=N)N TS07093 [1,0,0,0,0,1|2,0,0]=4 501 B9R0.55 C(CC(=O)O)CNC(=O)N TS40378 [1,0,0,0,0,1|1,0,0]=3 502 B9R0.55 C(CCC(=O)Cl)CC(=O)Cl TS15090 [1,0,0,0,0,1|2,0,0]=4 503 B9R0.55 C(CCC(=O)N)CC(=O)N TS40171 [1,0,0,0,0,1|2,0,0]=4 504 B9R0.55 C(CCC(=O)O)CC(=O)O TS39878 [1,0,0,0,0,1|0,0,0]=2 505 B9R0.55 C(CCC(=O)O)CC(=O)O TS44512 [1,0,0,0,0,1|0,0,0]=2 506 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] TS14590 [1,0,0,0,0,1|0,0,2]=4 507 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] TS15269 [1,0,0,0,0,1|0,0,2]=4 508 B9R0.55 C(CCC(=O)[O-])CC(=O)[O-] TS51029 [1,0,0,0,0,1|0,0,2]=4 509 B9R0.55 CC(=O)CCCCC(=O)O TS06938 [1,0,0,0,0,1|1,0,0]=3 510 B9R0.55 CC(=O)NCCCC(=O)O TS40285 [1,0,0,0,0,1|1,0,0]=3 511 B11R0.85 C(CC(=O)O)C(=O)CCC(=O)O TS45730 [0,0,0,0,0,2|1,0,1]=4 512 B11R0.29 C(CC(C(=O)O)N)CNC(=N)N TS24626 [0,0,0,0,0,2|2,0,0]=4 513 B11R0.29 C(CC(C(=O)O)N)CNC(=N)N TS93087 [0,0,0,0,0,2|2,0,0]=4 514 B11R0.29 C(CC(C(=O)O)N)CNC(=O)N TS45948 [0,0,0,0,0,2|1,0,0]=3 515 B11R0.29 C(CCC(=O)O)CC(=O)C(=O)O TS45728 [0,0,0,0,0,2|1,0,1]=4 516 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS13519 [0,0,0,0,0,2|2,0,0]=4 517 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS21033 [0,0,0,0,0,2|2,0,0]=4 518 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS25545 [0,0,0,0,0,2|2,0,0]=4 519 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS60660 [0,0,0,0,0,2|2,0,0]=4 520 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS60722 [0,0,0,0,0,2|2,0,0]=4 521 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS61559 [0,0,0,0,0,2|2,0,0]=4 522 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS74865 [0,0,0,0,0,2|2,0,0]=4 523 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=N)N TS77292 [0,0,0,0,0,2|2,0,0]=4 524 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=O)N TS45949 [0,0,0,0,0,2|1,0,0]=3 525 B11R0.29 C(C[C@@H](C(=O)O)N)CNC(=S)N TS51329 [0,0,0,0,0,2|1,1,0]=4 526 B11R0.29 C(C[C@H](C(=O)O)N)CNC(=N)N TS13520 [0,0,0,0,0,2|2,0,0]=4 527 B11R0.29 C(C[C@H](C(=O)O)N)CNC(=N)N TS43913 [0,0,0,0,0,2|2,0,0]=4 528 B11R0.29 C(C[C@H](C(=O)O)N)CNC(=O)N TS45947 [0,0,0,0,0,2|1,0,0]=3 529 B11R0.29 CC(=N)NCCC[C@@H](C(=O)O)N TS20820 [0,0,0,0,0,2|2,0,0]=4 530 B11R0.29 CC(=N)NOCC[C@@H](C(=O)O)N TS33597 [0,0,0,0,0,2|2,0,0]=4 531 B11R0.29 CC(=O)NCSC[C@@H](C(=O)O)N TS20938 [0,0,0,0,0,2|1,0,0]=3 532 B11R0.29 CC(=O)NCSC[C@@H](C(=O)O)N TS24634 [0,0,0,0,0,2|1,0,0]=3 533 B11R0.29 CC(=O)NCSC[C@H](C(=O)O)N TS24635 [0,0,0,0,0,2|1,0,0]=3