0 B11R1.40 CN[C@@H](C)CC1=CC=CC=C1 D02242 [0,0,0,0,0,0|0,0,0]=0 1 B11R1.40 CN[C@@H](C)CC1=CC=CC=C1 D08187 [0,0,0,0,0,0|0,0,0]=0 2 B11R1.40 CN[C@H](C)CC1=CC=CC=C1 D02291 [0,0,0,0,0,0|0,0,0]=0 3 B10R1.17 CNCCC1=NC=CC=C1 D01592 [1,0,0,0,0,0|1,0,0]=2 4 B10R1.17 CNCCC1=NC=CC=C1 D03102 [1,0,0,0,0,0|1,0,0]=2 5 B10R1.17 CNCCC1=NC=CC=C1 D07522 [1,0,0,0,0,0|1,0,0]=2 6 B10R1.17 NNCCC1=CC=CC=C1 D00505 [1,0,0,0,0,0|1,0,0]=2 7 B10R1.17 NNCCC1=CC=CC=C1 D08349 [1,0,0,0,0,0|1,0,0]=2 8 B10R1.17 OCCOC1=CC=CC=C1 D08359 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.18 CC(N)CC1=CC=CC=C1 D02074 [1,0,0,0,0,0|0,0,0]=1 10 B10R1.18 CC(N)CC1=CC=CC=C1 D07445 [1,0,0,0,0,0|0,0,0]=1 11 B10R1.18 C[C@@H](N)CC1=CC=CC=C1 D04704 [1,0,0,0,0,0|0,0,0]=1 12 B10R1.18 C[C@H](N)CC1=CC=CC=C1 D02078 [1,0,0,0,0,0|0,0,0]=1 13 B10R1.18 C[C@H](N)CC1=CC=CC=C1 D03740 [1,0,0,0,0,0|0,0,0]=1 14 B10R1.18 O=C(O)CC1=CC=CC=C1 D09942 [1,0,0,0,0,0|2,0,1]=4 15 B10R1.18 O=C([O-])CC1=CC=CC=C1 D05867 [1,0,0,0,0,0|2,0,1]=4 16 B12R1.32 C#CCN(C)CC1=CC=CC=C1 D02564 [0,1,0,0,0,0|2,0,1]=4 17 B12R1.32 C#CCN(C)CC1=CC=CC=C1 D08453 [0,1,0,0,0,0|2,0,1]=4 18 B12R1.32 C=CCC(N)CC1=CC=CC=C1 D02803 [0,1,0,0,0,0|2,0,1]=4 19 B12R1.32 CCNC(C)CC1=CC=CC=C1 D07114 [0,1,0,0,0,0|0,0,0]=1 20 B12R1.34 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 D00485 [0,1,0,0,0,0|0,0,0]=1 21 B12R1.34 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 D05649 [0,1,0,0,0,0|0,0,0]=1 22 B12R1.34 CN[C@@H](C)[C@@H](O)C1=CC=CC=C1 D08449 [0,1,0,0,0,0|0,0,0]=1 23 B12R1.34 CN[C@@H](C)[C@H](O)C1=CC=CC=C1 D00124 [0,1,0,0,0,0|0,0,0]=1 24 B12R1.34 CN[C@@H](C)[C@H](O)C1=CC=CC=C1 D01386 [0,1,0,0,0,0|0,0,0]=1 25 B12R1.34 CN[C@@H](C)[C@H](O)C1=CC=CC=C1 D04018 [0,1,0,0,0,0|0,0,0]=1 26 B12R1.34 CN[C@H](C)[C@@H](O)C1=CC=CC=C1 D08982 [0,1,0,0,0,0|0,0,0]=1 27 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O D00021 [0,1,0,0,0,0|3,0,0]=4 28 B12R1.49 CNC(C)CC1=CC=C(O)C=C1 D08370 [0,1,0,0,0,0|0,0,0]=1 29 B12R1.49 CNC(C)CC1=CC=C(O)C=C1 D08371 [0,1,0,0,0,0|0,0,0]=1 30 B12R1.194 CNC(C)(C)CC1=CC=CC=C1 D01018 [0,1,0,0,0,0|0,0,0]=1 31 B12R1.194 CNC(C)(C)CC1=CC=CC=C1 D08180 [0,1,0,0,0,0|0,0,0]=1 32 B10R1.15 CCC(O)C1=CC=CC=C1 D01470 [0,0,0,0,1,0|2,0,0]=3 33 B9R1.8 OCCC1=CC=CC=C1 D00192 [2,0,0,0,0,0|1,0,0]=3 34 B11R1.20 CC(N)CC1=CC=C(O)C=C1 D04473 [1,1,0,0,0,0|0,0,0]=2 35 B11R1.36 C[C@H](N)[C@@H](O)C1=CC=CC=C1 D07627 [1,1,0,0,0,0|0,0,0]=2 36 B11R1.36 C[C@H](N)[C@@H](O)C1=CC=CC=C1 D07628 [1,1,0,0,0,0|0,0,0]=2 37 B11R1.36 C[C@H](N)[C@H](O)C1=CC=CC=C1 D01224 [1,1,0,0,0,0|0,0,0]=2 38 B11R1.36 C[C@H](N)[C@H](O)C1=CC=CC=C1 D08368 [1,1,0,0,0,0|0,0,0]=2 39 B11R1.157 C[C@H](N)CC1=CC(O)=CC=C1 D07150 [1,1,0,0,0,0|0,0,0]=2 40 B11R1.509 CC(C)(N)CC1=CC=CC=C1 D05458 [1,1,0,0,0,0|0,0,0]=2 41 B11R1.509 CC(C)(N)CC1=CC=CC=C1 D05459 [1,1,0,0,0,0|0,0,0]=2 42 B11R1.509 [*][N+](C)(C)CC1=CC=CC=C1 D00857 [1,1,0,0,0,0|1,0,0]=3 43 B13R1.417 CN\C(=N/CC1=CC=CC=C1)[NH2+]C D01603 [0,1,0,0,0,1|0,0,1]=3 44 B13R1.21 CN[C@H](C)C(O)C1=CC=C(O)C=C1 D08314 [0,2,0,0,0,0|0,0,0]=2 45 B13R1.21 CN[C@H](C)C(O)C1=CC=C(O)C=C1 D08315 [0,2,0,0,0,0|0,0,0]=2 46 B13R1.152 CC(C(O)C1=CC=CC=C1)N(C)C D02109 [0,2,0,0,0,0|0,0,0]=2 47 B13R1.152 CC(C(O)C1=CC=CC=C1)N(C)C D09842 [0,2,0,0,0,0|0,0,0]=2 48 B13R1.152 C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C D01952 [0,2,0,0,0,0|0,0,0]=2 49 B13R1.152 C[C@@H]([C@H](O)C1=CC=CC=C1)N(C)C D08206 [0,2,0,0,0,0|0,0,0]=2 50 B13R1.275 CC[N+](C)(C)CC1=CC=CC=C1Br D00645 [0,2,0,0,0,0|2,0,0]=4 51 B13R1.91 CNC(C)CC1=CC=CC=C1OC D01635 [0,2,0,0,0,0|0,0,0]=2 52 B11R2.4 N[C@@H]1CC1C2=CC=CC=C2 D00826 [1,0,0,1,0,0|2,0,0]=4 53 B11R2.4 N[C@@H]1CC1C2=CC=CC=C2 D08625 [1,0,0,1,0,0|2,0,0]=4 54 B13R2.15 NC1CCCC1C2=CC=CC=C2 D03629 [0,1,0,1,0,0|2,0,0]=4 55 B13R2.64 C1=CC=C(CC2=NCCN2)C=C1 D00997 [0,1,0,1,0,0|0,0,1]=3 56 B13R2.64 C1=CC=C(CC2=NCCN2)C=C1 D08614 [0,1,0,1,0,0|0,0,1]=3