0 B5R0.3 C#C[C@@H](N)CO F30989 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 CC[C@H](F)CN D76437 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 CC[C@H](N)CF AC5314 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 CC[C@H](O)CN D72871 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.3 C[C@@H](CN)CO 70250 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 NC[C@H](F)CO AT21905 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.3 NC[C@H](N)CO D75091 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.3 NC[C@H](N)CO D75092 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.3 N[C@@H](CO)CF D75094 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.3 O=C(CO)CBr AC6051 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.3 OC[C@H](O)CF AT22386 [0,0,0,0,0,0|1,0,2]=3 11 B4R0.1 NC(=S)CO D75093 [1,0,0,0,0,0|1,1,0]=3 12 B4R0.1 O=S([O-])CF AT25043 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.1 C#CC[C@H](O)CO D74768 [0,1,0,0,0,0|1,0,2]=4 15 B6R0.1 CC[C@H](N)CCO AT14304 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 CC[C@H](N)CCO AT22343 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 CC[C@H](N)CCO AT22346 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.1 CC[C@H](O)CON AT14514 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.1 COCC(=O)CBr AT12825 [0,1,0,0,0,0|1,0,0]=2 20 B6R0.1 COC[C@@H](F)CN P20360 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.1 COC[C@@H](N)CO 91278 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.1 COC[C@@H](N)CO D75105 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.1 COC[C@@H](N)CO D75106 [0,1,0,0,0,0|1,0,1]=3 24 B6R0.1 NCCC(=O)NO AT14832 [0,1,0,0,0,0|2,0,0]=3 25 B6R0.1 N[C@H](CF)CCO AT24448 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.1 N[C@H](CO)CCF E72842 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.1 N[C@H](CO)CCO D75100 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.1 OCC[C@H](O)CCl AT21895 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|3,0,0]=4 32 B6R0.3 C[C@H](O)C(=N)NO AT25257 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.3 N[C@@H](CO)C(F)F 92934 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 N[C@@H](CO)C(F)F 92936 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 N[C@@H](CO)C(F)F C93218 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.3 N[C@@H](CO)C(F)F C93220 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 OC[C@H](O)C(F)F AT21961 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.8 CC(C)(CO)CF AT13782 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.8 CCC(F)(F)CO C90212 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.8 CCS(=N)(=O)CC AT25733 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.9 NCC(CO)CO AT26702 [0,1,0,0,0,0|1,0,1]=3 42 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|1,0,1]=3 43 B6R1.4 CC1CCC1O AC8042 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.4 N[C@@H]1CC[C@@H]1O P20950 [0,0,0,1,0,0|2,0,1]=4 46 B6R1.4 N[C@@H]1CC[C@@H]1O P20953 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|2,0,0]=3 48 B6R1.4 N[C@H]1CNC1=O P16451 [0,0,0,1,0,0|3,0,0]=4 49 B6R1.4 N[C@H]1CNC1=O P18336 [0,0,0,1,0,0|3,0,0]=4 50 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|1,0,0]=2 51 B6R1.4 O=C1NC[C@@H]1O D77141 [0,0,0,1,0,0|2,0,0]=3 52 B6R1.6 OCC1CSC1 P14098 [0,0,0,1,0,0|1,1,1]=4 53 B6R1.7 OCC1(Br)CC1 AT25121 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.7 [2H][C@]1(CCl)CO1 D99350 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.8 C[C@H]1C[C@@H]1CO AT23417 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.8 C[C@H]1C[C@@H]1CO AT23419 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.8 N[C@H]1C[C@@H]1CO AT13340 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.8 N[C@H]1C[C@H]1CO AT12843 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.8 OCC1CC1Cl AT20161 [0,0,0,1,0,0|2,0,1]=4 60 B6R1.8 OC[C@@H]1C[C@@H]1F 97730 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.8 OC[C@@H]1C[C@@H]1F CS3456 [0,0,0,1,0,0|2,0,1]=4 62 B6R1.8 OC[C@@H]1C[C@@H]1F CS3462 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.8 OC[C@H]1C[C@@H]1F CS3465 [0,0,0,1,0,0|2,0,1]=4 64 B3R0.1 N[13CH2][13CH2]N D98346 [2,0,0,0,0,0|2,0,0]=4 65 B3R0.1 [2H]CCI D99684 [2,0,0,0,0,0|2,0,0]=4 66 B3R0.1 [2H]CCO D98012 [2,0,0,0,0,0|1,0,0]=3 67 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|0,0,1]=3 68 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|0,0,2]=4 69 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|0,0,1]=3 70 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|0,0,0]=2 71 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|0,0,1]=3 72 B5R0.1 COCC(=N)N D87837 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.1 C[S@](=O)CCN AT24515 [1,1,0,0,0,0|2,0,0]=4 74 B5R0.4 CS(=O)(=O)CBr AT13120 [1,1,0,0,0,0|2,0,0]=4 75 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|1,0,0]=3 76 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|1,0,0]=3 78 B7R0.3 C#CCOC(=O)NO AT18211 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.3 CCONC(=O)CO AT24923 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.3 O=C(CO)NCCO D86391 [0,2,0,0,0,0|0,0,0]=2 81 B7R0.7 COCC(Cl)COC D74903 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.11 COCC(F)(F)CO AT12478 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.11 OCCC(F)(F)CO AT12562 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.15 NC[C@@H](CO)C(=O)O C91703 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.15 NC[C@@H](CO)C(=O)O FD10303 [0,2,0,0,0,0|1,0,1]=4 87 B5R1.4 NC1CC1O 92033 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.1 O=C[C@H]1CCOC1 58457 [0,1,0,1,0,0|1,0,1]=4 89 B7R1.1 O=C[C@H]1CCOC1 58458 [0,1,0,1,0,0|1,0,1]=4 90 B7R1.1 OCC1=NOCC1 92945 [0,1,0,1,0,0|1,0,0]=3 91 B7R1.1 OC[C@H]1CCON1 AT14857 [0,1,0,1,0,0|1,0,1]=4 92 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|2,0,0]=4 93 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|2,0,0]=4 94 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|2,0,0]=4 95 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|2,0,0]=4 97 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,1,0,0|0,1,1]=4 98 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|2,0,0]=4 100 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|2,0,0]=4 101 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|2,0,0]=4 102 B7R1.4 N[C@H]1COC[C@@H]1O AT26726 [0,1,0,1,0,0|1,0,1]=4 103 B7R1.8 OC[C@@H]1CC[C@@H]1O P19439 [0,1,0,1,0,0|1,0,1]=4 104 B7R1.9 OC[C@H]1C[C@@H]1CO AT12393 [0,1,0,1,0,0|1,0,1]=4 105 B7R1.25 NC1(CO)COC1 AT13393 [0,1,0,1,0,0|1,0,1]=4 106 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|2,0,0]=4 107 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|1,0,0]=3