0 B8R0.28 NC(=O)CNCC(=O)O A10558 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.4 CC(=O)OCCCO Y14698 [1,0,0,0,0,0|3,0,0]=4 2 B9R0.53 CC(C)C[C@H](O)CC(=O)O D96477 [0,1,0,0,0,0|0,0,0]=1 3 B9R1.35 C[C@@H]1CC[C@@H](C(=O)O)N1 P17548 [0,0,0,1,0,0|1,0,0]=2 4 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 S11070 [0,0,0,1,0,0|1,0,2]=4 5 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 H11003 [0,0,0,1,0,0|1,0,0]=2 6 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 D97082 [0,0,0,1,0,0|1,0,0]=2 7 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 P19451 [0,0,0,1,0,0|1,0,0]=2 8 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 P17325 [0,0,0,1,0,0|2,0,0]=3 9 B9R1.35 O=C1CC[C@@H](C(=O)O)S1 P12403 [0,0,0,1,0,0|2,0,1]=4 10 B9R1.35 O=C1CC[C@H](C(F)F)C1 W19610 [0,0,0,1,0,0|3,0,0]=4 11 B9R1.49 N[C@H]1CCCC(=O)NC1 F19780 [0,0,0,1,0,0|2,0,0]=3 12 B9R1.66 CC1(C)CCC[C@H](N)C1 P19506 [0,0,0,1,0,0|2,0,1]=4 13 B9R1.66 CC1(C)CCC[C@H](N)C1 P19507 [0,0,0,1,0,0|2,0,1]=4 14 B9R1.161 O=C(O)C1CC1C(F)F P19011 [0,0,0,1,0,0|2,0,0]=3 15 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(F)F P19173 [0,0,0,1,0,0|2,0,0]=3 16 B9R1.161 O=C(O)[C@H]1C[C@H]1C(F)F P20099 [0,0,0,1,0,0|2,0,0]=3 17 B9R1.166 CC1(C)CC[C@@H]1C(=O)O W15641 [0,0,0,1,0,0|0,0,0]=1 18 B9R1.166 CC1(C)CN[C@@H]1C(=O)O D79163 [0,0,0,1,0,0|1,0,0]=2 19 B9R1.166 O=C(O)[C@H]1CCC1(F)F P10782 [0,0,0,1,0,0|2,0,0]=3 20 B7R0.6 O=C(O)COC(F)F 89985 [0,0,0,0,1,0|3,0,0]=4 21 B6R0.4 C[C@H](Cl)CCCO AC5969 [2,0,0,0,0,0|1,0,0]=3 22 B8R0.5 CCC[C@H](N)CC(=O)O Y13601 [1,1,0,0,0,0|0,0,0]=2 23 B8R0.7 NCCOCCC(=O)O C72750 [1,1,0,0,0,0|1,0,0]=3 24 B8R0.8 N[C@@H](CCCO)C(=O)O 51288 [1,1,0,0,0,0|1,0,0]=3 25 B8R0.9 C=C[C@@H](N)CCC(=O)O 20252 [1,1,0,0,0,0|0,0,2]=4 26 B8R0.9 C=C[C@@H](N)CCC(=O)O 33474 [1,1,0,0,0,0|0,0,2]=4 27 B8R0.9 C=C[C@@H](N)CCC(=O)O D87124 [1,1,0,0,0,0|0,0,2]=4 28 B8R0.23 C=C(CC(C)C)C(=O)O W18790 [0,1,0,0,1,0|0,0,1]=3 29 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19556 [0,1,0,0,1,0|2,0,0]=4 30 B8R0.29 CS(C)(=O)=NCC(=O)O C77465 [0,1,0,0,1,0|2,0,0]=4 31 B10R0.15 C[N+](C)(C)CCCCC(=O)[O-] D86328 [0,1,0,0,0,1|1,0,1]=4 32 B10R0.96 CC(=O)CC(=O)CCC(=O)O H10298 [0,1,0,0,0,1|1,0,1]=4 33 B10R0.31 CC(C)C[C@H](O)CC(C)(C)O 79594 [0,2,0,0,0,0|1,0,1]=4 34 B8R1.1 CC1CC(CO)CN1 83595 [1,0,0,1,0,0|1,0,1]=4 35 B8R1.1 CC1CCC(CO)C1 72724 [1,0,0,1,0,0|0,0,1]=3 36 B8R1.1 CC[C@H]1COC(=O)N1 D75525 [1,0,0,1,0,0|2,0,0]=4 37 B8R1.1 C[C@H]1CN[C@@H](CO)C1 87742 [1,0,0,1,0,0|1,0,1]=4 38 B8R1.1 O=C1NC[C@H](CO)O1 P14223 [1,0,0,1,0,0|2,0,0]=4 39 B8R1.4 CC1=CCCC(=O)C1 D79894 [1,0,0,1,0,0|0,0,2]=4 40 B8R1.4 C[C@H]1CC(=O)CCO1 P13205 [1,0,0,1,0,0|1,0,0]=3 41 B8R1.4 C[C@H]1CCCC(=O)N1 D85681 [1,0,0,1,0,0|1,0,0]=3 42 B8R1.4 C[C@H]1C[C@@H](O)CCN1 38753 [1,0,0,1,0,0|1,0,1]=4 43 B8R1.4 C[C@H]1C[C@@H](O)CCN1 38754 [1,0,0,1,0,0|1,0,1]=4 44 B8R1.4 N[C@@H]1CCC[C@H](O)C1 AT10758 [1,0,0,1,0,0|1,0,1]=4 45 B8R1.4 N[C@@H]1CCC[C@H](O)C1 D77153 [1,0,0,1,0,0|1,0,1]=4 46 B8R1.4 N[C@@H]1COCC(=O)C1 91465 [1,0,0,1,0,0|2,0,0]=4 47 B8R1.4 N[C@H]1CCC[C@H](O)C1 C73496 [1,0,0,1,0,0|1,0,1]=4 48 B8R1.7 CC(C)[C@H]1CCNC1 P17773 [1,0,0,1,0,0|2,0,0]=4 49 B8R1.7 NC(=O)[C@H]1CCNC1 30954 [1,0,0,1,0,0|2,0,0]=4 50 B8R1.7 O=C(O)C1CSSC1 D82957 [1,0,0,1,0,0|2,0,0]=4 51 B8R1.19 CC1(C)CNC[C@@H]1O W16893 [1,0,0,1,0,0|1,0,1]=4 52 B8R1.31 CC1CCC1C(=O)O D96793 [1,0,0,1,0,0|0,0,0]=2 53 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P16380 [1,0,0,1,0,0|1,0,0]=3 54 B8R1.31 O=C(O)C1CCC1F P19066 [1,0,0,1,0,0|1,0,0]=3 55 B8R1.34 O=C(O)C[C@H]1CCO1 P19430 [1,0,0,1,0,0|1,0,0]=3 56 B8R1.43 O=C(O)C1CC1CF P19356 [1,0,0,1,0,0|1,0,0]=3 57 B8R1.3 C[C@H]1CCC(=O)CN1 P20466 [0,0,0,1,1,0|2,0,0]=4 58 B8R1.3 C[C@H]1CCC(=O)CN1 P20467 [0,0,0,1,1,0|2,0,0]=4 59 B8R1.23 CC(=O)C1CC(O)C1 P17906 [0,0,0,1,1,0|2,0,0]=4 60 B8R1.23 C[C@@H]1C[C@@H](C(=O)O)N1 P20785 [0,0,0,1,1,0|1,0,0]=3 61 B8R1.23 C[C@H]1C[C@@H](C(=O)O)N1 D96843 [0,0,0,1,1,0|1,0,0]=3 62 B8R1.23 O=C(O)[C@H]1C[C@@H](F)C1 P16657 [0,0,0,1,1,0|1,0,0]=3 63 B8R1.23 O=C(O)[C@H]1C[C@H](F)C1 P16826 [0,0,0,1,1,0|1,0,0]=3 64 B8R1.77 CC1(C)C[C@@H]1C(N)=O P18982 [0,0,0,1,1,0|1,0,0]=3 65 B10R1.54 O=C(O)C[C@@H]1CC[C@H](O)C1 P19536 [0,0,0,1,0,1|1,0,0]=3 66 B10R1.113 CC1CNCC(C(=O)O)C1 D78840 [0,0,0,1,0,1|0,0,0]=2 67 B10R1.113 C[C@@H]1CNC[C@@H](C(=O)O)C1 P19966 [0,0,0,1,0,1|0,0,0]=2 68 B10R1.113 C[C@@H]1CNC[C@@H](C(=O)O)C1 P19967 [0,0,0,1,0,1|0,0,0]=2 69 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)C1 P19965 [0,0,0,1,0,1|0,0,0]=2 70 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)C1 P19968 [0,0,0,1,0,1|0,0,0]=2 71 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 C72340 [0,0,0,1,0,1|1,0,0]=3 72 B10R1.113 O=C(O)[C@H]1CCC[C@H](O)C1 P19276 [0,0,0,1,0,1|1,0,0]=3 73 B10R1.128 CC1(C)CCN[C@@H]1C(=O)O F30667 [0,0,0,1,0,1|0,0,0]=2 74 B10R1.128 O=C(O)[C@H]1OCCC1(F)F D79611 [0,0,0,1,0,1|2,0,0]=4 75 B10R1.128 O=C(O)[C@H]1OCCC1(F)F D79612 [0,0,0,1,0,1|2,0,0]=4 76 B10R1.128 O=C(O)[C@H]1OCCC1(F)F D97083 [0,0,0,1,0,1|2,0,0]=4 77 B10R1.13 CC(=O)[C@H]1CC[C@H](N)CC1 AT26085 [0,1,0,1,0,0|2,0,0]=4 78 B10R1.13 CC1CCC(C(=O)O)CO1 W16296 [0,1,0,1,0,0|0,0,0]=2 79 B10R1.13 C[C@H]1CC[C@@H](C(=O)O)CC1 C90647 [0,1,0,1,0,0|0,0,0]=2 80 B10R1.13 NC(=O)[C@@H]1CC[C@@H](N)CO1 D97069 [0,1,0,1,0,0|2,0,0]=4 81 B10R1.14 COC(=O)C1CCC(Br)C1 P10074 [0,1,0,1,0,0|1,0,0]=3 82 B10R1.14 COC(=O)[C@@H]1CC[C@H](O)C1 AT22316 [0,1,0,1,0,0|1,0,0]=3 83 B10R1.14 COC(=O)[C@@H]1CC[C@H](O)C1 P20482 [0,1,0,1,0,0|1,0,0]=3 84 B10R1.14 COC(=O)[C@@H]1C[C@@H](S)CN1 P18209 [0,1,0,1,0,0|2,0,0]=4 85 B10R1.14 COC(=O)[C@H]1CC[C@H](N)C1 P13550 [0,1,0,1,0,0|1,0,0]=3 86 B10R1.171 NC[C@H]1CCCS(=O)(=O)C1 D79209 [0,1,0,1,0,0|1,0,1]=4 87 B10R1.194 C[C@@H]1CC[C@@H](C(=O)O)N1C P15812 [0,1,0,1,0,0|0,0,0]=2 88 B10R1.194 C[C@H]1CC[C@@H](C(=O)O)N1C P18711 [0,1,0,1,0,0|0,0,0]=2 89 B10R1.408 COC(=O)[C@H]1C[C@H]1C(=O)O P19533 [0,1,0,1,0,0|1,0,1]=4 90 B10R1.83 CC1(C)[C@@H](N)C[C@H]1C(=O)O P20518 [0,1,0,1,0,0|0,0,0]=2 91 B10R1.349 O=C(O)C1CC(C(F)F)C1 AT10380 [0,1,0,1,0,0|2,0,0]=4 92 B10R1.349 O=C(O)[C@H]1C[C@H](C(F)F)C1 D96682 [0,1,0,1,0,0|2,0,0]=4 93 B10R1.359 CC1(C)CN[C@H](C(=O)O)C1 61319 [0,1,0,1,0,0|1,0,0]=3 94 B10R1.359 O=C(O)[C@H]1CCC(F)(F)C1 P13554 [0,1,0,1,0,0|1,0,0]=3 95 B10R1.359 O=C(O)[C@H]1CCC(F)(F)C1 P13555 [0,1,0,1,0,0|1,0,0]=3 96 B10R1.59 CN1C[C@H](F)C[C@H]1C(=O)O 93284 [0,1,0,1,0,0|2,0,0]=4 97 B10R1.59 C[C@@H]1C[C@@H](C(=O)O)N(C)C1 P15809 [0,1,0,1,0,0|1,0,0]=3 98 B10R1.347 O=C(O)C1CC1C(F)(F)F P15324 [0,1,0,1,0,0|2,0,0]=4 99 B10R1.347 O=C(O)[C@H]1C[C@H]1C(F)(F)F P18273 [0,1,0,1,0,0|2,0,0]=4 100 B10R2.178 O=C1CCC2CCC1N2 P16166 [0,0,0,2,0,0|2,0,0]=4 101 B10R2.178 O=C1NCC2CCC1C2 C73267 [0,0,0,2,0,0|1,0,0]=3 102 B10R2.178 O=C1NCC2CC[C@@H]1N2 I10808 [0,0,0,2,0,0|2,0,0]=4 103 B10R2.314 CC1(C)[C@H]2C[C@H](O)C[C@H]21 W10534 [0,0,0,2,0,0|1,0,1]=4 104 B10R2.348 O=C(O)C12CC(CO1)C2 AT20089 [0,0,0,2,0,0|1,0,0]=3 105 B10R2.355 O=C(O)[C@H]1NC[C@@H]2C[C@H]12 P15778 [0,0,0,2,0,0|1,0,0]=3 106 B10R2.355 O=C(O)[C@H]1NC[C@H]2C[C@H]21 P15783 [0,0,0,2,0,0|1,0,0]=3 107 B10R2.357 O=C(O)[C@@H]1C[C@@H]2C[C@@H]2N1 P16397 [0,0,0,2,0,0|1,0,0]=3 108 B10R2.357 O=C(O)[C@@H]1C[C@H]2C[C@H]2N1 P20232 [0,0,0,2,0,0|1,0,0]=3 109 B10R2.315 O=C1CC2(C1)CC(O)C2 P21061 [0,0,0,2,0,0|2,0,0]=4 110 B10R2.365 O=C(O)CC12CC(C1)C2 P12605 [0,0,0,2,0,0|0,0,0]=2 111 B10R2.534 O=C1CC2(CCN1)CC2 87189 [0,0,0,2,0,0|2,0,0]=4 112 B10R2.534 O=C1CCCC2(CC2)C1 P17305 [0,0,0,2,0,0|1,0,0]=3 113 B10R2.534 O=C1CNCC2(CC2)N1 P17873 [0,0,0,2,0,0|2,0,0]=4 114 B10R2.358 O=C(O)[C@H]1CCC12CC2 P20291 [0,0,0,2,0,0|0,0,0]=2 115 B6R0.2 O=C(O)CC(F)F P18472 [0,0,0,0,2,0|2,0,0]=4