0 B7R0.6 O=C(O)COC(F)F 89985 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.4 CC(C)NCC#N 78909 [1,0,0,0,0,0|2,0,1]=4 2 B6R0.4 C[C@H](Cl)CCCO AC5969 [1,0,0,0,0,0|1,0,1]=3 3 B6R0.4 O=C(O)\C=C\CF AT12709 [1,0,0,0,0,0|1,0,2]=4 4 B6R0.4 O=C(O)\C=C\CO AT11505 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.9 C=C[C@@H](N)CCC(=O)O 20252 [0,1,0,0,0,0|1,0,1]=3 6 B8R0.9 C=C[C@@H](N)CCC(=O)O 33474 [0,1,0,0,0,0|1,0,1]=3 7 B8R0.9 C=C[C@@H](N)CCC(=O)O D87124 [0,1,0,0,0,0|1,0,1]=3 8 B8R0.23 C=C(CC(C)C)C(=O)O W18790 [0,1,0,0,0,0|0,0,1]=2 9 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19556 [0,1,0,0,0,0|2,0,0]=3 10 B8R0.29 CS(C)(=O)=NCC(=O)O C77465 [0,1,0,0,0,0|2,0,0]=3 11 B8R1.3 C[C@@H]1CC[C@H](O)CN1 73248 [0,0,0,1,0,0|2,0,1]=4 12 B8R1.3 C[C@H]1CCC(=O)CN1 P20466 [0,0,0,1,0,0|2,0,0]=3 13 B8R1.3 C[C@H]1CCC(=O)CN1 P20467 [0,0,0,1,0,0|2,0,0]=3 14 B8R1.3 C[C@H]1CO[C@@H](C)CN1 C73501 [0,0,0,1,0,0|2,0,1]=4 15 B8R1.3 O=C1CCC(=O)NC1 65254 [0,0,0,1,0,0|2,0,1]=4 16 B8R1.3 O=C1CCS(=O)CC1 D86028 [0,0,0,1,0,0|3,0,0]=4 17 B8R1.23 CC(=O)C1CC(O)C1 P17906 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.23 CN(C)[C@H]1C[C@@H](O)C1 D79570 [0,0,0,1,0,0|2,0,1]=4 19 B8R1.23 CN(C)[C@H]1C[C@H](O)C1 D84895 [0,0,0,1,0,0|2,0,1]=4 20 B8R1.23 C[C@@H]1C[C@@H](C(=O)O)N1 P20785 [0,0,0,1,0,0|1,0,0]=2 21 B8R1.23 C[C@H]1C[C@@H](C(=O)O)N1 D96843 [0,0,0,1,0,0|1,0,0]=2 22 B8R1.23 O=C(O)[C@H]1C[C@@H](F)C1 P16657 [0,0,0,1,0,0|1,0,0]=2 23 B8R1.23 O=C(O)[C@H]1C[C@H](F)C1 P16826 [0,0,0,1,0,0|1,0,0]=2 24 B8R1.51 CC1(C)C[C@H](O)CN1 P16596 [0,0,0,1,0,0|2,0,1]=4 25 B8R1.51 N[C@H]1CCS(=O)(=O)C1 C12957 [0,0,0,1,0,0|2,0,1]=4 26 B8R1.77 CC1(C)C[C@@H]1C(N)=O P18982 [0,0,0,1,0,0|1,0,0]=2 27 B6R0.2 C[C@H](O)CN(C)C AT22519 [0,0,0,0,1,0|2,0,1]=4 28 B6R0.2 O=C(O)CC(F)F P18472 [0,0,0,0,1,0|2,0,0]=3 29 B8R0.28 NC(=O)CNCC(=O)O A10558 [0,0,0,0,0,1|2,0,1]=4 30 B5R0.1 C=CC[C@H](C)N D84793 [2,0,0,0,0,0|1,0,1]=4 31 B5R0.1 CN(C)NC=O 20013 [2,0,0,0,0,0|2,0,0]=4 32 B5R0.2 N#CCCC=O F20778 [2,0,0,0,0,0|1,0,1]=4 33 B7R0.3 CNC(=O)CCCO F10217 [1,1,0,0,0,0|2,0,0]=4 34 B7R0.4 CC(=O)OCCCO Y14698 [1,1,0,0,0,0|2,0,0]=4 35 B7R0.5 CC(C)[C@@H](N)CC#N Y14204 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.8 C#CCCC(C)(C)O D79338 [1,1,0,0,0,0|1,0,1]=4 37 B7R0.8 CC(C)(N)CCC#N 79588 [1,1,0,0,0,0|1,0,1]=4 38 B9R0.53 CC(C)C[C@H](O)CC(=O)O D96477 [0,1,0,0,0,1|0,0,0]=2 39 B9R0.11 CN(C)CC(F)(F)C(=O)O F53141 [0,2,0,0,0,0|1,0,0]=3 40 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 31361 [0,2,0,0,0,0|0,0,0]=2 41 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 31362 [0,2,0,0,0,0|0,0,0]=2 42 B9R0.39 CC(C)C[C@@H](CN)C(=O)O 32003 [0,2,0,0,0,0|0,0,0]=2 43 B9R0.39 CC(C)C[C@@H](CN)C(=O)O F15243 [0,2,0,0,0,0|0,0,0]=2 44 B9R0.57 CC(C)(F)C[C@H](N)C(=O)O 81510 [0,2,0,0,0,0|0,0,0]=2 45 B9R0.57 C[Si](C)(C)C[C@H](N)C(=O)O AT26519 [0,2,0,0,0,0|0,1,0]=3 46 B9R0.79 CC(C)[C@H](O)[C@H](N)C(=O)O 25814 [0,2,0,0,0,0|0,0,0]=2 47 B7R1.2 C[C@@H]1COC(=O)C1 64712 [1,0,0,1,0,0|1,0,0]=3 48 B7R1.2 C[C@@H]1COC(=O)C1 69011 [1,0,0,1,0,0|1,0,0]=3 49 B7R1.2 C[C@@H]1C[C@H](O)CN1 W10042 [1,0,0,1,0,0|1,0,1]=4 50 B7R1.2 C[C@H]1C[C@H](O)CN1 P15836 [1,0,0,1,0,0|1,0,1]=4 51 B7R1.2 C[C@H]1C[C@H](O)CN1 W10041 [1,0,0,1,0,0|1,0,1]=4 52 B7R1.2 N[C@@H]1CCC(=O)N1 D72820 [1,0,0,1,0,0|2,0,0]=4 53 B7R1.2 N[C@@H]1CNC(=O)C1 P12719 [1,0,0,1,0,0|2,0,0]=4 54 B7R1.2 N[C@H]1CC[C@H](O)C1 31095 [1,0,0,1,0,0|1,0,1]=4 55 B7R1.2 N[C@H]1CC[C@H](O)C1 P11035 [1,0,0,1,0,0|1,0,1]=4 56 B7R1.2 N[C@H]1CC[C@H](O)C1 W10025 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.2 O[C@H]1CC[C@H](O)C1 P18410 [1,0,0,1,0,0|1,0,1]=4 58 B7R1.10 O=C1C[C@H](CI)N1 W18669 [1,0,0,1,0,0|2,0,0]=4 59 B7R1.10 O=C1C[C@H](CO)N1 AT19035 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.10 O=C1C[C@H](CO)N1 AT19036 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O 55219 [1,0,0,1,0,0|0,0,0]=2 62 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P17920 [1,0,0,1,0,0|0,0,0]=2 63 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3132 [1,0,0,1,0,0|1,0,0]=3 64 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I D79124 [1,0,0,1,0,0|1,0,0]=3 65 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P14126 [1,0,0,1,0,0|1,0,0]=3 66 B7R1.17 CC1(C)CC[C@@H]1O P17222 [1,0,0,1,0,0|0,0,1]=3 67 B7R1.18 O=C(O)[C@@H]1CCO1 P18794 [1,0,0,1,0,0|1,0,0]=3 68 B7R1.18 O=C(O)[C@@H]1CCO1 P18795 [1,0,0,1,0,0|1,0,0]=3 69 B9R1.35 C[C@@H]1CC[C@@H](C(=O)O)N1 P17548 [0,0,0,1,0,1|1,0,0]=3 70 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 S11070 [0,0,0,1,0,1|1,0,1]=4 71 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 H11003 [0,0,0,1,0,1|1,0,0]=3 72 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 D97082 [0,0,0,1,0,1|1,0,0]=3 73 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 P19451 [0,0,0,1,0,1|1,0,0]=3 74 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 P17325 [0,0,0,1,0,1|1,0,0]=3 75 B9R1.49 N[C@H]1CCCC(=O)NC1 F19780 [0,0,0,1,0,1|2,0,0]=4 76 B9R1.161 O=C(O)C1CC1C(F)F P19011 [0,0,0,1,0,1|2,0,0]=4 77 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(F)F P19173 [0,0,0,1,0,1|2,0,0]=4 78 B9R1.161 O=C(O)[C@H]1C[C@H]1C(F)F P20099 [0,0,0,1,0,1|2,0,0]=4 79 B9R1.166 CC1(C)CC[C@@H]1C(=O)O W15641 [0,0,0,1,0,1|0,0,0]=2 80 B9R1.166 CC1(C)CN[C@@H]1C(=O)O D79163 [0,0,0,1,0,1|0,0,0]=2 81 B9R1.166 O=C(O)[C@H]1CCC1(F)F P10782 [0,0,0,1,0,1|2,0,0]=4 82 B9R1.1 C[C@H]1CC[C@@H](CO)CC1 P18076 [0,1,0,1,0,0|1,0,1]=4 83 B9R1.1 NCC1CCC(O)CC1 32841 [0,1,0,1,0,0|1,0,1]=4 84 B9R1.55 CN1C[C@@H](C(=O)O)C1=O P20405 [0,1,0,1,0,0|1,0,1]=4 85 B9R1.69 CN1C[C@@H](N)CCC1=O AT26867 [0,1,0,1,0,0|2,0,0]=4 86 B9R1.69 C[C@H]1CNC(=O)[C@H](C)N1 P17728 [0,1,0,1,0,0|2,0,0]=4 87 B9R1.69 C[C@H]1CNC(=O)[C@H](C)N1 P17729 [0,1,0,1,0,0|2,0,0]=4 88 B9R1.95 N#CC1CC(C(=O)O)C1 86884 [0,1,0,1,0,0|0,0,1]=3 89 B9R1.95 NC[C@H]1C[C@@H](C(=O)O)C1 D77011 [0,1,0,1,0,0|0,0,0]=2 90 B9R1.112 O=C(O)[C@@H](O)CC1CC1 69647 [0,1,0,1,0,0|0,0,0]=2 91 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT26814 [0,1,0,1,0,0|0,0,0]=2 92 B9R1.152 C[C@]1(C(=O)O)C[C@@H](N)C1 P14629 [0,1,0,1,0,0|1,0,0]=3 93 B9R1.152 NC1(C(=O)O)CC(O)C1 P17228 [0,1,0,1,0,0|1,0,0]=3 94 B9R1.152 NC1CC(F)(C(=O)O)C1 D79210 [0,1,0,1,0,0|1,0,0]=3 95 B9R1.152 N[C@]1(C(=O)O)C[C@H](F)C1 P13808 [0,1,0,1,0,0|1,0,0]=3 96 B9R1.152 O=C(O)[C@]1(O)C[C@@H](O)C1 P18177 [0,1,0,1,0,0|1,0,0]=3 97 B9R1.164 C[C@]1(O)C[C@H](C(=O)O)C1 38906 [0,1,0,1,0,0|0,0,0]=2 98 B9R1.164 C[C@]1(O)C[C@H](C(=O)[O-])C1 P18532 [0,1,0,1,0,0|0,0,1]=3 99 B9R1.164 O=C(O)C1CS(=O)(=O)C1 20475 [0,1,0,1,0,0|2,0,0]=4 100 B9R2.19 O=C1NCC2CC1C2 86845 [0,0,0,2,0,0|1,0,0]=3 101 B9R2.139 O=C1CC2(CC2)CN1 87107 [0,0,0,2,0,0|2,0,0]=4 102 B9R2.139 O=C1CCC2(CC2)C1 P20949 [0,0,0,2,0,0|1,0,0]=3 103 B9R2.139 O=C1NC2(CC2)CO1 F30496 [0,0,0,2,0,0|2,0,0]=4 104 B9R2.139 O[C@H]1CCC2(CC2)C1 P19906 [0,0,0,2,0,0|1,0,1]=4