0 B5R0.1 C=CC[C@H](C)N D84793 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 C[C@H](N)CC#N 83614 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 C[C@H](N)CF AC1331 [1,0,0,0,0,0|2,0,1]=4 3 B4R0.1 NC(=S)CF E70025 [1,0,0,0,0,0|1,1,0]=3 4 B4R0.2 CNCCF AC6046 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.2 C[C@H](O)CN(C)C AT22519 [0,1,0,0,0,0|3,0,0]=4 6 B6R0.2 O=C(O)CC(F)F P18472 [0,1,0,0,0,0|2,0,0]=3 7 B6R0.3 C=C[C@H](N)C(=O)O F31036 [0,1,0,0,0,0|1,0,2]=4 8 B6R0.3 C[C@@H](CN)C(=O)O 31999 [0,1,0,0,0,0|2,0,0]=3 9 B6R0.3 N[C@H](CS)S(=O)O D72263 [0,1,0,0,0,0|3,0,0]=4 10 B6R0.4 C[C@H](Cl)CCCO AC5969 [0,1,0,0,0,0|2,0,1]=4 11 B6R0.4 O=C(O)\C=C\CF AT12709 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.4 O=C(O)\C=C\CO AT11505 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.5 CSCC(C)(C)N D76732 [0,1,0,0,0,0|2,0,1]=4 14 B6R1.2 O=C1NN=CO1 D96956 [0,0,0,1,0,0|2,0,1]=4 15 B6R1.5 CC1CC(O)C1 P19103 [0,0,0,1,0,0|1,0,2]=4 16 B6R1.5 C[C@H]1C[C@H](C)N1 D79632 [0,0,0,1,0,0|1,0,1]=3 17 B6R1.5 C[C@H]1C[C@H](C)N1 D84904 [0,0,0,1,0,0|1,0,1]=3 18 B6R1.5 N[C@H]1C[C@H](F)C1 P16381 [0,0,0,1,0,0|2,0,1]=4 19 B6R1.5 N[C@H]1C[C@H](N)C1 38581 [0,0,0,1,0,0|2,0,1]=4 20 B6R1.5 O=C1CC(F)C1 P13807 [0,0,0,1,0,0|2,0,0]=3 21 B6R1.8 CO[C@H]1C[C@@H]1N P20153 [0,0,0,1,0,0|2,0,1]=4 22 B6R1.8 CO[C@H]1C[C@@H]1N P20155 [0,0,0,1,0,0|2,0,1]=4 23 B6R1.8 CO[C@H]1C[C@H]1N P20154 [0,0,0,1,0,0|2,0,1]=4 24 B6R1.8 CO[C@H]1C[C@H]1N P20156 [0,0,0,1,0,0|2,0,1]=4 25 B5R0.3 C=C[C@@H](N)CC 68012 [1,1,0,0,0,0|1,0,1]=4 26 B5R0.5 CC(N)C(C)O Y13729 [1,1,0,0,0,0|1,0,1]=4 27 B5R0.5 C[C@H](N)[C@H](C)O F16993 [1,1,0,0,0,0|1,0,1]=4 28 B5R0.2 CSCCCCl Y14621 [1,1,0,0,0,0|1,0,1]=4 29 B5R0.2 N#CCCC=O F20778 [1,1,0,0,0,0|0,0,1]=3 30 B5R0.2 NC\C=C/CN C13830 [1,1,0,0,0,0|1,0,1]=4 31 B5R0.2 NOCCON D72368 [1,1,0,0,0,0|2,0,0]=4 32 B7R0.3 CNC(=O)CCCO F10217 [0,2,0,0,0,0|0,0,0]=2 33 B7R0.7 CCC[C@H](N)CC#N Y14537 [0,2,0,0,0,0|1,0,1]=4 34 B7R0.11 CCC[C@](C)(N)CO D75112 [0,2,0,0,0,0|0,0,2]=4 35 B7R0.13 C[C@](N)(CO)C(=O)O F15126 [0,2,0,0,0,0|2,0,0]=4 36 B7R0.13 NCC(F)(F)C(=O)O AC6133 [0,2,0,0,0,0|2,0,0]=4 37 B7R0.15 CN[C@@H](CS)C(=O)O AC8363 [0,2,0,0,0,0|2,0,0]=4 38 B7R0.4 CC(=O)OCCCO Y14698 [0,2,0,0,0,0|1,0,0]=3 39 B7R0.6 O=C(O)COC(F)F 89985 [0,2,0,0,0,0|2,0,0]=4 40 B5R1.5 NC1(O)CC1 92034 [1,0,0,1,0,0|0,0,2]=4 41 B7R1.1 C#C[C@@H]1CCCN1 86321 [0,1,0,1,0,0|1,0,1]=4 42 B7R1.1 C#C[C@@H]1CCCN1 C90741 [0,1,0,1,0,0|1,0,1]=4 43 B7R1.1 CC[C@H]1CCCN1 Y11636 [0,1,0,1,0,0|1,0,1]=4 44 B7R1.2 C[C@@H]1COC(=O)C1 64712 [0,1,0,1,0,0|1,0,0]=3 45 B7R1.2 C[C@@H]1COC(=O)C1 69011 [0,1,0,1,0,0|1,0,0]=3 46 B7R1.2 C[C@@H]1C[C@H](O)CN1 W10042 [0,1,0,1,0,0|0,0,2]=4 47 B7R1.2 C[C@H]1CC[C@H](C)N1 D85954 [0,1,0,1,0,0|1,0,1]=4 48 B7R1.2 C[C@H]1CC[C@H](C)N1 P17787 [0,1,0,1,0,0|1,0,1]=4 49 B7R1.2 C[C@H]1C[C@H](F)CN1 W10043 [0,1,0,1,0,0|1,0,1]=4 50 B7R1.2 C[C@H]1C[C@H](O)CN1 P15836 [0,1,0,1,0,0|0,0,2]=4 51 B7R1.2 C[C@H]1C[C@H](O)CN1 W10041 [0,1,0,1,0,0|0,0,2]=4 52 B7R1.2 N[C@@H]1CCC(=O)N1 D72820 [0,1,0,1,0,0|0,0,0]=2 53 B7R1.2 N[C@@H]1CC[C@H](F)C1 73246 [0,1,0,1,0,0|1,0,1]=4 54 B7R1.2 N[C@@H]1CNC(=O)C1 P12719 [0,1,0,1,0,0|0,0,0]=2 55 B7R1.2 N[C@H]1CC[C@@H](N)C1 C75982 [0,1,0,1,0,0|1,0,1]=4 56 B7R1.2 N[C@H]1CC[C@@H](N)C1 D78669 [0,1,0,1,0,0|1,0,1]=4 57 B7R1.2 N[C@H]1CC[C@H](N)C1 D96861 [0,1,0,1,0,0|1,0,1]=4 58 B7R1.2 N[C@H]1CC[C@H](O)C1 31095 [0,1,0,1,0,0|1,0,1]=4 59 B7R1.2 N[C@H]1CC[C@H](O)C1 P11035 [0,1,0,1,0,0|1,0,1]=4 60 B7R1.2 N[C@H]1CC[C@H](O)C1 W10025 [0,1,0,1,0,0|1,0,1]=4 61 B7R1.2 O=C1C=C[C@@H](O)C1 86273 [0,1,0,1,0,0|1,0,1]=4 62 B7R1.4 CN1CC=CC1=O N13365 [0,1,0,1,0,0|0,0,2]=4 63 B7R1.4 C[C@@H]1NCC[C@@H]1O C77439 [0,1,0,1,0,0|1,0,1]=4 64 B7R1.4 C[C@H]1CCNC1=O D72754 [0,1,0,1,0,0|0,0,0]=2 65 B7R1.4 C[C@H]1NCC[C@@H]1O AT22501 [0,1,0,1,0,0|1,0,1]=4 66 B7R1.4 C[C@H]1NCC[C@@H]1O P21062 [0,1,0,1,0,0|1,0,1]=4 67 B7R1.4 N[C@H]1CCC[C@@H]1F P18723 [0,1,0,1,0,0|1,0,1]=4 68 B7R1.10 CCN1CC(N)C1 P12468 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.10 O=C1C[C@H](CI)N1 W18669 [0,1,0,1,0,0|0,0,0]=2 70 B7R1.10 O=C1C[C@H](CO)N1 AT19035 [0,1,0,1,0,0|0,0,0]=2 71 B7R1.10 O=C1C[C@H](CO)N1 AT19036 [0,1,0,1,0,0|0,0,0]=2 72 B7R1.22 NC[C@H](N)C1CC1 Y14018 [0,1,0,1,0,0|1,0,1]=4 73 B7R1.22 N[C@@H](CO)C1CC1 Y13952 [0,1,0,1,0,0|0,0,2]=4 74 B7R1.25 C#CC1(N)CCC1 AC1326 [0,1,0,1,0,0|1,0,1]=4 75 B7R1.25 NCC1(N)CCC1 D96796 [0,1,0,1,0,0|1,0,1]=4 76 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O 55219 [0,1,0,1,0,0|1,0,0]=3 77 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P17920 [0,1,0,1,0,0|1,0,0]=3 78 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3132 [0,1,0,1,0,0|1,0,0]=3 79 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I D79124 [0,1,0,1,0,0|1,0,0]=3 80 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P14126 [0,1,0,1,0,0|1,0,0]=3 81 B7R1.16 CC1(O)CC(N)C1 P19045 [0,1,0,1,0,0|1,0,1]=4 82 B7R1.16 C[C@]1(F)C[C@@H](N)C1 91899 [0,1,0,1,0,0|1,0,1]=4 83 B7R1.16 C[C@]1(F)C[C@H](N)C1 91900 [0,1,0,1,0,0|1,0,1]=4 84 B7R1.16 C[C@]1(N)C[C@@H](N)C1 D79664 [0,1,0,1,0,0|1,0,1]=4 85 B7R1.16 C[C@]1(O)C[C@@H](N)C1 P13179 [0,1,0,1,0,0|1,0,1]=4 86 B7R1.16 C[C@]1(O)C[C@H](N)C1 38619 [0,1,0,1,0,0|1,0,1]=4 87 B7R1.17 C[C@H]1CNS1(=O)=O AT12683 [0,1,0,1,0,0|2,0,0]=4 88 B7R1.18 C[C@H](N)C1CCC1 P15298 [0,1,0,1,0,0|1,0,1]=4 89 B7R1.18 C[C@H](N)C1COC1 79835 [0,1,0,1,0,0|1,0,1]=4 90 B7R1.18 C[C@H](N)C1COC1 79836 [0,1,0,1,0,0|1,0,1]=4 91 B7R1.18 C[C@H](N)C1COC1 83718 [0,1,0,1,0,0|1,0,1]=4 92 B7R1.18 O=C(O)[C@@H]1CCO1 P18794 [0,1,0,1,0,0|1,0,0]=3 93 B7R1.18 O=C(O)[C@@H]1CCO1 P18795 [0,1,0,1,0,0|1,0,0]=3