0 B6R0.2 C=C(I)CC(=O)O E73427 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.2 CC(N)CC(C)O AT23544 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.1 CNC[C@H](C)O C77457 [1,0,0,0,0,0|1,0,2]=4 4 B5R0.1 COCC(=N)N D87837 [1,0,0,0,0,0|2,0,0]=3 5 B5R0.1 C[C@H](F)CCN D76461 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.1 C[C@H](O)CCN D77178 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 C[S@](=O)CCN AT24515 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.2 CC(C)C[C@H](N)CF AC4927 [0,1,0,0,0,0|2,0,1]=4 9 B7R0.2 CNC(=O)C[N+](=O)[O-] AT26629 [0,1,0,0,0,0|2,0,1]=4 10 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,1,0,0,0,0|2,0,0]=3 11 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,1,0,0,0,0|3,0,0]=4 12 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,1,0,0,0,0|3,0,0]=4 14 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,1,0,0,0,0|3,0,0]=4 15 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,1,0,0,0,0|3,0,0]=4 16 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,1,0,0,0,0|1,1,0]=3 17 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,0,0|3,0,0]=4 21 B7R0.16 N=C(N)[C@H](N)C(N)=O C90281 [0,1,0,0,0,0|3,0,0]=4 22 B7R1.2 CN1N=CC(N)=N1 AC9457 [0,0,0,1,0,0|3,0,0]=4 23 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,0,0,1,0,0|3,0,0]=4 24 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,0,0,1,0,0|3,0,0]=4 25 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,0,0,1,0,0|3,0,0]=4 26 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,0,0,1,0,0|3,0,0]=4 27 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,0,0,1,0,0|3,0,0]=4 28 B7R1.2 C[C@H]1C[C@@H](C)CN1 87739 [0,0,0,1,0,0|2,0,1]=4 29 B7R1.2 C[C@H]1C[C@@H](C)CN1 87744 [0,0,0,1,0,0|2,0,1]=4 30 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,0,0,1,0,0|2,0,0]=3 31 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,0,0,1,0,0|2,0,0]=3 33 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,0,0,1,0,0|2,0,0]=3 34 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,0,0,1,0,0|3,0,0]=4 35 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,0,0,1,0,0|3,0,0]=4 36 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,0,0,1,0,0|3,0,0]=4 37 B7R1.16 CN1CC(C)(N)C1 AT13379 [0,0,0,1,0,0|1,0,1]=3 38 B7R1.16 C[C@H]1CC(C)(C)N1 D86024 [0,0,0,1,0,0|2,0,1]=4 39 B7R1.20 NC(=O)CC1CC1 D72924 [0,0,0,1,0,0|1,0,0]=2 40 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,0,0,1,0,0|3,0,0]=4 41 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,0,0,1,0,0|2,0,1]=4 42 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,1,0|3,0,0]=4 43 B5R0.5 CC(C)[C@H](C)N AC5874 [0,0,0,0,1,0|2,0,1]=4 44 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,1,0|3,0,0]=4 45 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,0,0,0,0,1|3,0,0]=4 46 B4R0.1 CN(N)C=O D74578 [2,0,0,0,0,0|1,0,0]=3 47 B4R0.1 NC(=S)CO D75093 [2,0,0,0,0,0|1,1,0]=4 48 B6R0.1 COCC(=O)CBr AT12825 [1,1,0,0,0,0|2,0,0]=4 49 B6R0.1 NCCC(=O)NO AT14832 [1,1,0,0,0,0|2,0,0]=4 50 B6R0.4 CC(=O)CCCN C77428 [1,1,0,0,0,0|2,0,0]=4 51 B6R0.5 CC(C)(F)CCN P14068 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.5 CC(C)(O)CON D75282 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.5 C[N+](C)(C)CC=O C77425 [1,1,0,0,0,0|0,0,1]=3 54 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,1,0,0,0,1|2,0,0]=4 55 B8R0.29 CN(C)CCS(=O)(=O)Cl AT20701 [0,1,0,0,0,1|2,0,0]=4 56 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O D76826 [0,2,0,0,0,0|2,0,0]=4 57 B8R0.2 CC[C@H](C)[C@H]([15NH2])C(=O)O 41457 [0,2,0,0,0,0|2,0,0]=4 58 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O AT10680 [0,2,0,0,0,0|2,0,0]=4 59 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,2,0,0,0,0|2,0,0]=4 60 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,2,0,0,0,0|2,0,0]=4 61 B8R0.24 CS(C)(=O)=NC(=O)CN AT25745 [0,2,0,0,0,0|2,0,0]=4 62 B8R0.37 [2H][C@@](N)(C(=O)O)C(C)C D99110 [0,2,0,0,0,0|2,0,0]=4 63 B6R1.2 CN1CC=CC1 A10777 [1,0,0,1,0,0|1,0,0]=3 64 B6R1.3 NCCN1CC1 P18027 [1,0,0,1,0,0|0,0,1]=3 65 B6R1.5 O=C1C[C@H](F)N1 D72810 [1,0,0,1,0,0|2,0,0]=4 66 B6R1.8 CC1CC1CN E73335 [1,0,0,1,0,0|1,0,1]=4 67 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [1,0,0,1,0,0|1,0,0]=3 68 B6R1.8 C[C@H]1C[C@@H]1CN 73150 [1,0,0,1,0,0|1,0,1]=4 69 B6R1.8 O=CC1CC1Cl C77400 [1,0,0,1,0,0|2,0,0]=4 70 B6R1.10 CC1(C)CCN1 AT11216 [1,0,0,1,0,0|1,0,1]=4 71 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,1,0|2,0,0]=4 72 B6R1.4 N[C@H]1CNC1=O P16451 [0,0,0,1,1,0|2,0,0]=4 73 B6R1.4 N[C@H]1CNC1=O P18336 [0,0,0,1,1,0|2,0,0]=4 74 B6R1.4 O=C1NC[C@@H]1O D77141 [0,0,0,1,1,0|2,0,0]=4 75 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,0,0,1,0,1|1,0,1]=4 76 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,1|2,0,0]=4 77 B8R1.23 CN(C)[C@H]1C[C@@H](N)C1 P20303 [0,0,0,1,0,1|1,0,1]=4 78 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,0,0,1,0,1|2,0,0]=4 79 B8R1.23 NC(=O)N1CC(N)C1 AT23063 [0,0,0,1,0,1|2,0,0]=4 80 B8R1.23 NC(=O)N1CC(O)C1 AT23068 [0,0,0,1,0,1|2,0,0]=4 81 B8R1.23 NC(=O)[C@H]1C[C@@H](N)C1 W15876 [0,0,0,1,0,1|2,0,0]=4 82 B8R1.35 O=C(O)COC1CC1 AT13750 [0,0,0,1,0,1|2,0,0]=4 83 B8R1.51 CC1(C)CN=C(N)N1 AT25105 [0,0,0,1,0,1|2,0,0]=4 84 B8R1.51 CC1(C)CSC(=O)N1 AT20223 [0,0,0,1,0,1|1,0,0]=3 85 B8R1.51 CC1(C)NCC(=O)N1 F31287 [0,0,0,1,0,1|1,0,0]=3 86 B8R1.1 CO[C@@H]1CNC(=O)C1 AT19116 [0,1,0,1,0,0|1,0,0]=3 87 B8R1.1 NC[C@@H]1CNC(=O)C1 33527 [0,1,0,1,0,0|1,0,0]=3 88 B8R1.1 NC[C@H]1CNC(=O)O1 P14474 [0,1,0,1,0,0|2,0,0]=4 89 B8R1.1 O=C1CC[C@H](CCl)C1 AT22684 [0,1,0,1,0,0|2,0,0]=4 90 B8R1.1 O=C1CC[C@H](CI)C1 AT22686 [0,1,0,1,0,0|2,0,0]=4 91 B8R1.1 O=C1C[C@H](CI)CN1 E72920 [0,1,0,1,0,0|1,0,0]=3 92 B8R1.4 C[C@H]1CC(=O)CCO1 P11762 [0,1,0,1,0,0|2,0,0]=4 93 B8R1.18 CN1CC(=O)NC1=S D73591 [0,1,0,1,0,0|0,0,1]=3 94 B8R1.18 CN1C[C@@H](N)CC1=O AT19104 [0,1,0,1,0,0|2,0,0]=4 95 B8R1.18 CN1C[C@@H](N)CC1=O AT19105 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.18 CN1C[C@@H](N)CC1=O AT23597 [0,1,0,1,0,0|2,0,0]=4 97 B8R1.18 CN1C[C@@H](N)CC1=O AT23598 [0,1,0,1,0,0|2,0,0]=4 98 B8R1.18 CN1C[C@@H](O)CC1=O AT19112 [0,1,0,1,0,0|2,0,0]=4 99 B8R1.18 CN1C[C@@H](O)CC1=O AT19115 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.18 CN1C[C@@H](O)CC1=O AT19117 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.18 CN1C[C@@H](S)CC1=O AT19213 [0,1,0,1,0,0|2,0,0]=4 102 B8R1.18 C[C@@H]1NC(=O)CC1=O D72747 [0,1,0,1,0,0|2,0,0]=4 103 B8R1.18 C[C@@H]1NC(=O)C[C@@H]1O C90246 [0,1,0,1,0,0|2,0,0]=4 104 B8R1.18 NN1[13CH2]C(=O)NC1=O 41473 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.31 CN(C)[C@H]1CC[C@@H]1N AT26494 [0,1,0,1,0,0|1,0,1]=4 106 B8R1.34 CN(C)CC1CNC1 P12133 [0,1,0,1,0,0|1,0,1]=4 107 B8R1.34 CN(C)C[C@H]1CCN1 D74974 [0,1,0,1,0,0|1,0,1]=4 108 B8R1.34 O=C(O)CN1CCC1 D96863 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [0,1,0,1,0,0|2,0,0]=4 110 B8R1.40 NCC(=O)NC1CC1 D76973 [0,1,0,1,0,0|2,0,0]=4 111 B8R1.42 CC1(CC(=O)O)CC1 D86405 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.42 NC1(CC(=O)O)CC1 F30393 [0,1,0,1,0,0|2,0,0]=4 113 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [0,1,0,1,0,0|2,0,0]=4 114 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [0,1,0,1,0,0|2,0,0]=4 115 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [0,1,0,1,0,0|2,0,0]=4 116 B8R1.43 COC1CC1C(=O)O C77471 [0,1,0,1,0,0|2,0,0]=4 117 B8R1.43 NCC1CC1C(=O)O P17932 [0,1,0,1,0,0|2,0,0]=4 118 B8R1.43 NC[C@@H]1C[C@@H]1C(=O)O AT20753 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.43 NC[C@H]1C[C@@H]1C(=O)O AT20752 [0,1,0,1,0,0|2,0,0]=4 120 B8R1.43 O=C(O)C1CC1CO D75978 [0,1,0,1,0,0|2,0,0]=4 121 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23907 [0,1,0,1,0,0|2,0,0]=4 122 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23914 [0,1,0,1,0,0|2,0,0]=4 123 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23915 [0,1,0,1,0,0|2,0,0]=4 124 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23906 [0,1,0,1,0,0|2,0,0]=4 125 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23912 [0,1,0,1,0,0|2,0,0]=4 126 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23913 [0,1,0,1,0,0|2,0,0]=4 127 B8R1.30 CC1CC1(C)C(=O)O W16204 [0,1,0,1,0,0|2,0,0]=4 128 B8R1.50 CN1CCC(=O)C1=O C77472 [0,1,0,1,0,0|1,0,1]=4 129 B8R1.50 C[C@@H]1CNC(=O)[C@H]1N AT23635 [0,1,0,1,0,0|1,0,0]=3 130 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,1,0,1,0,0|2,0,0]=4 131 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,1,0,1,0,0|2,0,0]=4 132 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,1,0,1,0,0|2,0,0]=4 133 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,1,0,1,0,0|2,0,0]=4 134 B8R1.54 O=C(O)[C@@H](O)C1CC1 AT24777 [0,1,0,1,0,0|2,0,0]=4 135 B8R1.54 O=C(O)[C@@H](O)C1CC1 E73379 [0,1,0,1,0,0|2,0,0]=4 136 B8R2.38 O=C1CC[C@@H]2C[C@H]12 E73217 [0,0,0,2,0,0|2,0,0]=4 137 B8R2.38 O=C1NCC2CC12 P20911 [0,0,0,2,0,0|1,0,0]=3 138 B8R2.38 O=C1NC[C@@H]2C[C@H]12 H11600 [0,0,0,2,0,0|1,0,0]=3 139 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,2,0,0|2,0,0]=4