0 B6R0.3 C#C[C@@H](N)C(=O)O F30985 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.3 C#C[C@@H](N)C(=O)O F30986 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.3 C#C[C@@H](N)C(=O)O F30987 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.3 C#C[C@@H](O)C(=O)O T72410 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,0,0,0,0,0|2,1,1]=4 8 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,0,0,0,0,0|1,0,0]=1 12 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,0,0,0,0,0|1,0,0]=1 13 B6R0.3 N[C@@H](CO)C(F)F 92934 [0,0,0,0,0,0|2,1,1]=4 14 B6R0.3 N[C@@H](CO)C(F)F 92936 [0,0,0,0,0,0|2,1,1]=4 15 B6R0.3 N[C@@H](CO)C(F)F C93218 [0,0,0,0,0,0|2,1,1]=4 16 B6R0.3 N[C@@H](CO)C(F)F C93220 [0,0,0,0,0,0|2,1,1]=4 17 B5R0.1 C[C@H](O)CCN D77178 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 C[S@](=O)CCN AT24515 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.3 C#C[C@@H](N)CO F30989 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.3 CC[C@H](N)CF AC5314 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.3 C[C@@H](CN)CO 70250 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.3 NC[C@H](F)CO AT21905 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.3 NC[C@H](N)CO D75091 [1,0,0,0,0,0|1,0,1]=3 24 B5R0.3 NC[C@H](N)CO D75092 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.3 N[C@@H](CO)CF D75094 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.3 OC[C@H](O)CF AT22386 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.5 CC(=O)[C@H](C)N 91521 [1,0,0,0,0,0|1,0,0]=2 28 B5R0.5 CC(C)[C@H](C)N AC5874 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.5 C[C@H](N)C(F)F AT11795 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.5 C[C@H](N)C(F)F AT11796 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.5 C[C@H](N)C(F)F AT11797 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [1,0,0,0,0,0|1,0,1]=3 33 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,0,0,0,0,0|0,0,0]=1 34 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,1,0,0,0,0|2,0,1]=4 35 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [0,1,0,0,0,0|2,0,0]=3 37 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.13 CC[C@](C)(O)C(=O)O D78566 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.13 C[C@](N)(CS)C(=O)O 70246 [0,1,0,0,0,0|0,0,0]=1 42 B7R0.13 C[C@](O)(CBr)C(=O)O 90571 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.13 C[C@](O)(CO)C(=O)O A10743 [0,1,0,0,0,0|1,1,0]=3 44 B7R0.15 CO[C@@H](CN)C(=O)O E72815 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.15 NC[C@@H](CO)C(=O)O C91703 [0,1,0,0,0,0|0,1,0]=2 46 B7R0.15 NC[C@@H](CO)C(=O)O FD10303 [0,1,0,0,0,0|0,1,0]=2 47 B7R0.15 O=C(O)C(CS)CS C13040 [0,1,0,0,0,0|1,0,0]=2 48 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,0,0|1,1,0]=3 49 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,0,0|0,1,0]=2 50 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,0,0|1,0,0]=2 51 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,0,0|2,0,0]=3 52 B7R0.16 N=C(N)[C@H](N)C(N)=O C90281 [0,1,0,0,0,0|2,0,1]=4 53 B7R1.4 C[C@H]1CCNC1=O D72756 [0,0,0,1,0,0|3,0,0]=4 54 B7R1.4 C[C@H]1CONC1=O D73580 [0,0,0,1,0,0|2,1,0]=4 55 B7R1.4 N[C@@H]1CSC[C@@H]1O D72825 [0,0,0,1,0,0|1,0,1]=3 56 B7R1.4 N[C@H]1COC[C@@H]1O AT26726 [0,0,0,1,0,0|1,1,1]=4 57 B7R1.4 N[C@H]1CSC[C@@H]1O D72826 [0,0,0,1,0,0|1,0,1]=3 58 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,0,0,1,0,0|2,0,0]=3 59 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,0,0,1,0,0|2,0,0]=3 60 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,0,0,1,0,0|2,0,0]=3 61 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,0,0,1,0,0|2,0,0]=3 62 B7R1.17 CC1(C)SC[C@@H]1N E72936 [0,0,0,1,0,0|2,0,1]=4 63 B7R1.17 C[C@]1(O)CC[C@@H]1N AT11409 [0,0,0,1,0,0|2,0,1]=4 64 B7R1.18 CC(=O)C1CNC1 C14559 [0,0,0,1,0,0|3,0,0]=4 65 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [0,0,0,1,0,0|2,0,0]=3 66 B7R1.18 O=C(Cl)C1COC1 AT24224 [0,0,0,1,0,0|2,1,0]=4 67 B7R1.18 O=[S@](O)C1CCC1 AT20162 [0,0,0,1,0,0|3,0,0]=4 68 B7R1.19 CC(=O)C1(Br)CC1 52421 [0,0,0,1,0,0|3,0,0]=4 69 B7R1.19 C[C@@]1(C(=O)O)CO1 C90594 [0,0,0,1,0,0|1,1,0]=3 70 B7R1.19 NC(=O)C1(O)CC1 D74326 [0,0,0,1,0,0|3,0,0]=4 71 B7R1.19 O=C(O)C1(I)CC1 E70160 [0,0,0,1,0,0|2,0,0]=3 72 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,0,0,0,0,1|3,0,0]=4 73 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,0,0,0,0,1|2,0,0]=3 74 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,0,0,0,0,1|1,0,0]=2 75 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,0,0,0,0,1|1,0,0]=2 76 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,0,0,0,0,1|1,0,0]=2 77 B4R0.1 C#C[C@H](C)N D86216 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 CN(N)C=O D74578 [2,0,0,0,0,0|1,0,0]=3 79 B4R0.1 C[C@H](N)C#N 96734 [2,0,0,0,0,0|1,0,1]=4 80 B4R0.1 [2H][C@@H](C)CO D98056 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.1 NCCC(=O)NO AT14832 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.2 C=C(I)CC(=O)O E73427 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.4 CC(=O)CCCN C77428 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.4 NCC#CC(=O)O AT20731 [1,1,0,0,0,0|1,0,1]=4 85 B6R0.4 NC\C=C/C(=O)O AT20734 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.4 NC\C=C\C(=O)O AT20733 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.4 O=C(O)C#CCCl D85992 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.8 C=C[C@@](C)(N)CO D75096 [1,1,0,0,0,0|1,1,0]=4 89 B6R0.9 NCC(CO)CO AT26702 [1,1,0,0,0,0|0,1,1]=4 90 B6R0.7 O=C(O)C(F)(F)F 98164 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.7 O=C(O)C(F)(F)F AT22547 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.7 [2H][C@@](C)(N)C(=O)O D98482 [1,1,0,0,0,0|0,0,0]=2 93 B6R0.7 [2H][C@@](C)(N)C(=O)O D99309 [1,1,0,0,0,0|0,0,0]=2 94 B6R0.7 [2H][C@@](C)(O)C(=O)[O-] D99583 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O D76826 [0,1,0,0,0,1|2,0,0]=4 96 B8R0.2 CC[C@H](C)[C@H]([15NH2])C(=O)O 41457 [0,1,0,0,0,1|2,0,0]=4 97 B8R0.5 NCC[C@H](O)CC(=O)O W16189 [0,1,0,0,0,1|2,0,0]=4 98 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,1,0,0,0,1|2,0,0]=4 99 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,1,0,0,0,1|2,0,0]=4 100 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24419 [0,1,0,0,0,1|1,0,0]=3 101 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24420 [0,1,0,0,0,1|1,0,0]=3 102 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24421 [0,1,0,0,0,1|1,0,0]=3 103 B8R0.34 NCC(F)(F)CC(=O)O E72810 [0,1,0,0,0,1|2,0,0]=4 104 B8R0.3 C#CC[C@H](N)C(=O)OC AT23617 [0,2,0,0,0,0|1,0,0]=3 105 B8R0.3 COC(=O)[C@@H](C)CCBr AT23330 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.8 C#CCC[C@H](N)C(=O)O C70033 [0,2,0,0,0,0|1,0,0]=3 107 B8R0.8 CSCC[C@H](N)C(N)=O F10892 [0,2,0,0,0,0|1,0,0]=3 108 B8R0.8 NCCC[C@H](O)C(=O)O D76509 [0,2,0,0,0,0|2,0,0]=4 109 B8R0.12 CCC[C@](C)(N)C(=O)O AT19790 [0,2,0,0,0,0|1,0,0]=3 110 B8R0.13 COC(=O)C(F)(F)CN AT15559 [0,2,0,0,0,0|2,0,0]=4 111 B8R0.13 COC(=O)[C@@](C)(N)CN F51570 [0,2,0,0,0,0|1,0,0]=3 112 B8R0.13 COC(=O)[C@@](C)(N)CN F51937 [0,2,0,0,0,0|1,0,0]=3 113 B8R0.13 COC(=O)[C@@](C)(N)CO AT18253 [0,2,0,0,0,0|0,1,0]=3 114 B8R0.37 CC(C)(C(=O)O)C(F)F AT13772 [0,2,0,0,0,0|2,0,0]=4 115 B8R0.37 CC(O)C(C)(N)C(=O)O AT25333 [0,2,0,0,0,0|0,1,0]=3 116 B8R0.37 C[C@@H](O)[C@](C)(N)C(=O)O CX1253 [0,2,0,0,0,0|0,1,0]=3 117 B8R0.37 C[C@@H](O)[C@](C)(N)C(=O)O D75477 [0,2,0,0,0,0|0,1,0]=3 118 B8R0.37 C[C@H](O)[C@](C)(N)C(=O)O AT25345 [0,2,0,0,0,0|0,1,0]=3 119 B8R0.37 C[C@H](O)[C@](C)(N)C(=O)O AT25346 [0,2,0,0,0,0|0,1,0]=3 120 B8R0.37 [2H][C@@](N)(C(=O)O)C(C)C D99110 [0,2,0,0,0,0|1,0,0]=3 121 B6R1.5 O=C1C[C@H](F)N1 D72810 [1,0,0,1,0,0|2,0,0]=4 122 B6R1.5 OC1=C[C@@H](F)C1 F18634 [1,0,0,1,0,0|2,0,0]=4 123 B6R1.4 NN1CCC1=O 33382 [1,0,0,1,0,0|2,0,0]=4 124 B6R1.4 N[C@@H]1CC[C@@H]1O P20950 [1,0,0,1,0,0|1,0,1]=4 125 B6R1.4 N[C@@H]1CC[C@@H]1O P20953 [1,0,0,1,0,0|1,0,1]=4 126 B6R1.4 N[C@H]1CCC1=O AT24523 [1,0,0,1,0,0|1,0,0]=3 127 B6R1.4 N[C@H]1CNC1=O P16451 [1,0,0,1,0,0|1,0,0]=3 128 B6R1.4 N[C@H]1CNC1=O P18336 [1,0,0,1,0,0|1,0,0]=3 129 B6R1.4 O=C1CC[C@@H]1O 94997 [1,0,0,1,0,0|2,0,0]=4 130 B6R1.4 O=C1NC[C@@H]1O D77141 [1,0,0,1,0,0|2,0,0]=4 131 B6R1.6 O=CC1CSC1 AT24592 [1,0,0,1,0,0|1,0,0]=3 132 B6R1.6 OCC1CSC1 P14098 [1,0,0,1,0,0|1,0,1]=4 133 B6R1.7 CC1(C=O)CC1 90939 [1,0,0,1,0,0|2,0,0]=4 134 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [0,0,0,1,0,1|2,0,0]=4 135 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [0,0,0,1,0,1|0,1,1]=4 136 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,1|2,0,0]=4 137 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94393 [0,0,0,1,0,1|0,1,0]=3 138 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94399 [0,0,0,1,0,1|0,1,0]=3 139 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94401 [0,0,0,1,0,1|0,1,0]=3 140 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P12531 [0,0,0,1,0,1|1,0,0]=3 141 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P14183 [0,0,0,1,0,1|1,0,0]=3 142 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P12530 [0,0,0,1,0,1|1,0,0]=3 143 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P14693 [0,0,0,1,0,1|1,0,0]=3 144 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94392 [0,0,0,1,0,1|0,1,0]=3 145 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94395 [0,0,0,1,0,1|0,1,0]=3 146 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94397 [0,0,0,1,0,1|0,1,0]=3 147 B8R1.31 O=C(O)C1CCC1O D74978 [0,0,0,1,0,1|2,0,0]=4 148 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [0,0,0,1,0,1|1,0,0]=3 149 B8R1.42 CC1(CC(=O)O)CC1 D86405 [0,0,0,1,0,1|2,0,0]=4 150 B8R1.42 NC1(CC(=O)O)CC1 F30393 [0,0,0,1,0,1|1,0,0]=3 151 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [0,0,0,1,0,1|2,0,0]=4 152 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [0,0,0,1,0,1|2,0,0]=4 153 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [0,0,0,1,0,1|2,0,0]=4 154 B8R1.43 NCC1CC1C(=O)O P17932 [0,0,0,1,0,1|2,0,0]=4 155 B8R1.43 NC[C@@H]1C[C@@H]1C(=O)O AT20753 [0,0,0,1,0,1|2,0,0]=4 156 B8R1.43 NC[C@H]1C[C@@H]1C(=O)O AT20752 [0,0,0,1,0,1|2,0,0]=4 157 B8R1.43 O=C(O)C1CC1CO D75978 [0,0,0,1,0,1|1,1,0]=4 158 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23907 [0,0,0,1,0,1|2,0,0]=4 159 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23914 [0,0,0,1,0,1|2,0,0]=4 160 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23915 [0,0,0,1,0,1|2,0,0]=4 161 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23906 [0,0,0,1,0,1|2,0,0]=4 162 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23912 [0,0,0,1,0,1|2,0,0]=4 163 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23913 [0,0,0,1,0,1|2,0,0]=4 164 B8R1.5 N[C@H]1COCCC1=O E73090 [0,1,0,1,0,0|1,1,0]=4 165 B8R1.7 O=C(O)[C@@H]1C=CCC1 E72837 [0,1,0,1,0,0|2,0,0]=4 166 B8R1.7 O=C(O)[C@@H]1CCNN1 AT21725 [0,1,0,1,0,0|1,0,0]=3 167 B8R1.7 O=C(O)[C@@H]1CCON1 D75847 [0,1,0,1,0,0|0,1,0]=3 168 B8R1.19 C[C@]1(N)CCNC1=O AT19090 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.19 C[C@]1(N)CONC1=O D73598 [0,1,0,1,0,0|1,1,0]=4 170 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,1,0,1,0,0|2,0,0]=4 171 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [0,1,0,1,0,0|1,1,0]=4 172 B8R1.30 CC1CC1(C)C(=O)O W16204 [0,1,0,1,0,0|2,0,0]=4 173 B8R1.54 O=C(O)[C@@H](O)C1CC1 AT24777 [0,1,0,1,0,0|2,0,0]=4 174 B8R1.54 O=C(O)[C@@H](O)C1CC1 E73379 [0,1,0,1,0,0|2,0,0]=4 175 B8R1.11 CC[C@@H]1NCCC1=O AT25614 [0,1,0,1,0,0|2,0,0]=4 176 B8R1.11 CN[C@H]1CCNC1=O AT19094 [0,1,0,1,0,0|2,0,0]=4 177 B8R1.50 CN1CC[C@H](N)C1=O P18866 [0,1,0,1,0,0|2,0,0]=4 178 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,1,0,1,0,0|2,0,0]=4 179 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,1,0,1,0,0|1,1,0]=4 180 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,1,0,1,0,0|1,1,0]=4 181 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,1,0,1,0,0|1,1,0]=4 182 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,1,0,1,0,0|1,1,0]=4 183 B8R1.50 O=C1OC[C@H](O)[C@@H]1Br AC9565 [0,1,0,1,0,0|1,1,0]=4 184 B8R1.63 O=C(O)C1(CF)CC1 AC3641 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.63 O=CC1(C(=O)O)CC1 AT12375 [0,1,0,1,0,0|2,0,0]=4 186 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,2,0,0|2,0,0]=4 187 B8R0.9 C=C[C@@H](N)CCC(=O)O F51879 [0,0,0,0,0,2|1,0,1]=4 188 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [0,0,0,0,0,2|1,0,0]=3