0 B4R0.2 NOCCF AT14503 [0,0,0,0,0,0|4,0,0]=4 1 B3R0.1 N[13CH2][13CH2]N D98346 [1,0,0,0,0,0|2,0,1]=4 2 B3R0.1 [2H]CCI D99684 [1,0,0,0,0,0|2,0,1]=4 3 B3R0.1 [2H]CCO D98012 [1,0,0,0,0,0|1,0,2]=4 4 B5R0.1 C=C(C)C#CC AT18764 [0,1,0,0,0,0|2,0,1]=4 5 B5R0.1 CCSC(=S)[S-] 78627 [0,1,0,0,0,0|0,2,0]=3 6 B5R0.1 CNC[C@H](C)O C77457 [0,1,0,0,0,0|3,0,0]=4 7 B5R0.1 COCC(=N)N D87837 [0,1,0,0,0,0|3,0,0]=4 8 B5R0.1 C[C@H](F)CCN D76461 [0,1,0,0,0,0|2,0,1]=4 9 B5R0.1 C[C@H](N)CCF AT11794 [0,1,0,0,0,0|2,0,1]=4 10 B5R0.1 C[C@H](O)CCN D77178 [0,1,0,0,0,0|2,0,1]=4 11 B5R0.1 C[S@](=O)CCN AT24515 [0,1,0,0,0,0|3,0,0]=4 12 B5R0.2 C=CCNOC AT24925 [0,1,0,0,0,0|3,0,0]=4 13 B5R0.2 CCNCCS AT25561 [0,1,0,0,0,0|1,1,1]=4 14 B5R0.2 CCOCC=O AT18655 [0,1,0,0,0,0|0,0,0]=1 15 B5R0.2 CNCCCF AT22549 [0,1,0,0,0,0|2,0,1]=4 16 B5R0.2 CSSCCN AT25568 [0,1,0,0,0,0|2,1,0]=4 17 B5R0.2 N#C\C=C\CBr AT10435 [0,1,0,0,0,0|3,0,0]=4 18 B5R0.2 NCCCCF D75976 [0,1,0,0,0,0|2,0,1]=4 19 B5R0.2 NCCCCS AT25915 [0,1,0,0,0,0|1,1,1]=4 20 B5R0.2 O=CCCCBr AT24507 [0,1,0,0,0,0|1,0,0]=2 21 B5R0.2 [C-]#[N+]CCSC AT25542 [0,1,0,0,0,0|3,0,0]=4 22 B5R0.3 CC[C@H](F)CN D76437 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.3 CC[C@H](N)CF AC5314 [0,1,0,0,0,0|2,0,1]=4 24 B5R0.3 CC[C@H](O)CN D72871 [0,1,0,0,0,0|2,0,1]=4 25 B5R1.2 C[C@H]1CCN1 S11047 [0,0,0,1,0,0|2,0,1]=4 26 B5R1.2 SC1CCC1 AT12396 [0,0,0,1,0,0|1,1,1]=4 27 B5R1.4 CC1CC1Br AT22556 [0,0,0,1,0,0|2,0,1]=4 28 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [0,0,0,1,0,0|2,0,1]=4 29 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [0,0,0,1,0,0|2,0,1]=4 30 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [0,0,0,1,0,0|2,0,1]=4 31 B2R0.1 O=[15N][O-] 41469 [2,0,0,0,0,0|1,0,1]=4 32 B2R0.1 [13CH3][13CH2]O 41411 [2,0,0,0,0,0|0,0,0]=2 33 B4R0.1 C#C[C@H](C)N D86216 [1,1,0,0,0,0|1,0,1]=4 34 B4R0.1 CN(N)C=O D74578 [1,1,0,0,0,0|1,0,0]=3 35 B4R0.1 C[C@H](N)C#N 96734 [1,1,0,0,0,0|1,0,1]=4 36 B4R0.1 NC(=S)CO D75093 [1,1,0,0,0,0|1,1,0]=4 37 B4R0.1 O=S([O-])CF AT25043 [1,1,0,0,0,0|1,1,0]=4 38 B4R0.1 [2H][C@@H](C)CO D98056 [1,1,0,0,0,0|0,0,2]=4 39 B6R0.1 C=CC[C@H](N)CF AT24441 [0,2,0,0,0,0|2,0,0]=4 40 B6R0.1 C=CC[C@H](O)CN AT10909 [0,2,0,0,0,0|2,0,0]=4 41 B6R0.1 C=CC[C@H](O)CN AT10910 [0,2,0,0,0,0|2,0,0]=4 42 B6R0.1 COCC(=O)CBr AT12825 [0,2,0,0,0,0|2,0,0]=4 43 B6R0.1 NCCC(=O)NO AT14832 [0,2,0,0,0,0|2,0,0]=4 44 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,2,0,0,0,0|2,0,0]=4 45 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,2,0,0,0,0|2,0,0]=4 46 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,2,0,0,0,0|2,0,0]=4 47 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,2,0,0,0,0|2,0,0]=4 48 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,2,0,0,0,0|2,0,0]=4 49 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,2,0,0,0,0|2,0,0]=4 50 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,2,0,0,0,0|2,0,0]=4 51 B6R0.4 CC(=O)CCCN C77428 [0,2,0,0,0,0|1,0,0]=3 52 B6R0.4 FC(F)OCCBr AT14902 [0,2,0,0,0,0|1,0,1]=4 53 B6R0.4 NCC#CC(=O)O AT20731 [0,2,0,0,0,0|1,0,1]=4 54 B6R0.4 NCCOC(F)F AT12486 [0,2,0,0,0,0|1,0,1]=4 55 B6R0.4 NC\C=C/C(=O)O AT20734 [0,2,0,0,0,0|1,0,1]=4 56 B6R0.4 NC\C=C\C(=O)O AT20733 [0,2,0,0,0,0|1,0,1]=4 57 B6R0.4 O=C(O)C#CCCl D85992 [0,2,0,0,0,0|1,0,1]=4 58 B6R0.4 OCCOC(F)F 89958 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.5 C[N+](C)(C)CC=O C77425 [0,2,0,0,0,0|2,0,0]=4 60 B6R0.6 COCOCCN AC9200 [0,2,0,0,0,0|0,0,2]=4 61 B6R0.6 CSCCN=C=O AT25543 [0,2,0,0,0,0|1,0,1]=4 62 B6R0.6 NCCOCCS AT12749 [0,2,0,0,0,0|0,1,1]=4 63 B6R0.6 O=CNCCCF AT22548 [0,2,0,0,0,0|1,0,0]=3 64 B4R1.2 SC1CC1 C91321 [1,0,0,1,0,0|0,1,1]=4 65 B6R1.2 CC1=NNCC1 D76466 [0,1,0,1,0,0|2,0,0]=4 66 B6R1.2 CN1CC=CC1 A10777 [0,1,0,1,0,0|2,0,0]=4 67 B6R1.2 O=C1C=COC1 D75288 [0,1,0,1,0,0|0,0,2]=4 68 B6R1.2 O=C1NC=CO1 C74434 [0,1,0,1,0,0|0,0,2]=4 69 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,1,0,1,0,0|1,0,0]=3 70 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,1,0,1,0,0|1,0,1]=4 71 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [0,1,0,1,0,0|1,0,0]=3 72 B6R1.8 O=CC1CC1Cl C77400 [0,1,0,1,0,0|1,0,0]=3 73 B6R1.11 O=[N+]([O-])C1CC1 AT19034 [0,1,0,1,0,0|2,0,0]=4 74 B6R1.4 NN1CCC1=O 33382 [0,1,0,1,0,0|1,0,0]=3 75 B6R1.4 N[C@H]1CCC1=O AT24523 [0,1,0,1,0,0|1,0,0]=3 76 B6R1.4 N[C@H]1CNC1=O P16451 [0,1,0,1,0,0|1,0,0]=3 77 B6R1.4 N[C@H]1CNC1=O P18336 [0,1,0,1,0,0|1,0,0]=3 78 B6R1.4 O=C1CC[C@@H]1O 94997 [0,1,0,1,0,0|1,0,0]=3 79 B6R1.4 O=C1NC[C@@H]1O D77141 [0,1,0,1,0,0|1,0,0]=3 80 B6R1.6 C=CC1CNC1 AT25649 [0,1,0,1,0,0|2,0,0]=4 81 B6R1.6 O=CC1CSC1 AT24592 [0,1,0,1,0,0|1,0,0]=3 82 B6R1.7 CC1(C=O)CC1 90939 [0,1,0,1,0,0|1,0,0]=3