0 B8R0.8 N[C@@H](CCCO)C(=O)O 51288 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.5 N[C@H]1COCCNC1=O 58513 [0,0,0,1,0,0|3,0,0]=4 2 B9R1.5 O=C1CCNCC[C@@H]1F 73001 [0,0,0,1,0,0|3,0,0]=4 3 B9R1.6 O=C(O)[C@H]1CCCOC1 85696 [0,0,0,1,0,0|3,0,0]=4 4 B9R1.6 O=C(O)[C@H]1CCCOC1 85697 [0,0,0,1,0,0|3,0,0]=4 5 B9R1.35 C[C@@H]1CC[C@@H](C(=O)O)N1 P17548 [0,0,0,1,0,0|1,0,0]=2 6 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 H11003 [0,0,0,1,0,0|3,0,0]=4 7 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 D97082 [0,0,0,1,0,0|3,0,0]=4 8 B9R1.35 O=C(O)[C@@H]1CC[C@H](O)C1 P19451 [0,0,0,1,0,0|3,0,0]=4 9 B9R1.35 O=C1CC[C@@H](C(=O)O)S1 P12403 [0,0,0,1,0,0|3,0,0]=4 10 B9R1.59 CCO[C@H]1C[C@@H]1C(=O)O P20096 [0,0,0,1,0,0|3,0,0]=4 11 B9R1.69 N[C@H]1CCC(=O)NC1=O F12719 [0,0,0,1,0,0|3,0,0]=4 12 B9R1.95 N#CC1CC(C(=O)O)C1 86884 [0,0,0,1,0,0|3,0,0]=4 13 B9R1.95 NC[C@H]1C[C@@H](C(=O)O)C1 D77011 [0,0,0,1,0,0|3,0,0]=4 14 B9R1.110 N[C@H](C(=O)O)C1COC1 CS3555 [0,0,0,1,0,0|0,1,0]=2 15 B9R1.112 O=C(O)[C@@H](O)CC1CC1 69647 [0,0,0,1,0,0|2,0,0]=3 16 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT26814 [0,0,0,1,0,0|2,0,0]=3 17 B9R1.163 C[C@@]1(C(=O)O)CCCO1 P20957 [0,0,0,1,0,0|3,0,0]=4 18 B9R1.163 N[C@@]1(C(=O)O)CCOC1 C12093 [0,0,0,1,0,0|0,1,0]=2 19 B9R0.4 CCCC[C@H](N)CC(=O)O D85241 [0,0,0,0,0,1|1,0,0]=2 20 B9R0.4 CCCC[C@H](N)CC(=O)O D85242 [0,0,0,0,0,1|1,0,0]=2 21 B6R0.3 C=C[C@H](N)C(=O)O F31036 [2,0,0,0,0,0|0,0,2]=4 22 B6R0.3 C[C@@H](CN)C(=O)O 31999 [2,0,0,0,0,0|2,0,0]=4 23 B6R0.3 N[C@H](CS)S(=O)O D72263 [2,0,0,0,0,0|1,0,0]=3 24 B8R0.5 CCC[C@H](N)CC(=O)O Y13601 [1,1,0,0,0,0|1,0,0]=3 25 B8R0.7 NCCOCCC(=O)O C72750 [1,1,0,0,0,0|2,0,0]=4 26 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O F20773 [1,1,0,0,0,0|0,1,0]=3 27 B8R0.23 C=C(CC(C)C)C(=O)O W18790 [1,1,0,0,0,0|1,0,1]=4 28 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19556 [1,1,0,0,0,0|1,0,0]=3 29 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O P16435 [0,2,0,0,0,0|2,0,0]=4 30 B8R1.5 N[C@@H]1CCOC[C@@H]1O 38663 [1,0,0,1,0,0|0,1,1]=4 31 B8R1.5 N[C@@H]1CCOC[C@@H]1O P15155 [1,0,0,1,0,0|0,1,1]=4 32 B8R1.38 N[C@@H](CO)C1CCC1 D85247 [1,0,0,1,0,0|1,0,1]=4 33 B8R1.38 N[C@@H](CO)C1CCC1 N11336 [1,0,0,1,0,0|1,0,1]=4 34 B8R1.38 N[C@@H](CO)C1CCC1 Y14566 [1,0,0,1,0,0|1,0,1]=4 35 B8R1.40 N[C@H](CO)CC1CC1 Y14036 [1,0,0,1,0,0|1,0,1]=4 36 B8R1.4 C[C@H]1CCCC(=O)N1 D85681 [1,0,0,1,0,0|2,0,0]=4 37 B8R1.7 NC(=O)[C@H]1CCNC1 30954 [1,0,0,1,0,0|2,0,0]=4 38 B8R1.7 O=C(O)C1CSSC1 D82957 [1,0,0,1,0,0|1,0,0]=3 39 B8R1.31 CC1CCC1C(=O)O D96793 [1,0,0,1,0,0|1,0,0]=3 40 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P16380 [1,0,0,1,0,0|2,0,0]=4 41 B8R1.31 O=C(O)C1CCC1F P19066 [1,0,0,1,0,0|2,0,0]=4 42 B8R1.34 O=C(O)C[C@H]1CCO1 P19430 [1,0,0,1,0,0|2,0,0]=4 43 B8R1.43 O=C(O)C1CC1CF P19356 [1,0,0,1,0,0|2,0,0]=4 44 B8R1.23 C[C@@H]1C[C@@H](C(=O)O)N1 P20785 [1,0,0,1,0,0|0,0,0]=2 45 B8R1.23 C[C@H]1C[C@@H](C(=O)O)N1 D96843 [1,0,0,1,0,0|0,0,0]=2 46 B8R1.23 O=C(O)[C@H]1C[C@@H](F)C1 P16657 [1,0,0,1,0,0|2,0,0]=4 47 B8R1.23 O=C(O)[C@H]1C[C@H](F)C1 P16826 [1,0,0,1,0,0|2,0,0]=4 48 B8R1.78 O=C(O)C1(F)CCC1 85747 [1,0,0,1,0,0|1,0,0]=3 49 B8R1.78 O=C(O)C1(F)CNC1 38639 [1,0,0,1,0,0|2,0,0]=4 50 B8R1.78 O=C(O)C1(O)COC1 P17225 [1,0,0,1,0,0|1,1,0]=4 51 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O D85978 [0,0,0,1,0,1|1,0,0]=3 52 B10R1.61 N[C@H]1CCCC[C@H]1C(=O)O Y13544 [0,0,0,1,0,1|1,0,0]=3 53 B10R1.495 CC1([C@H](N)C(=O)O)COC1 P15965 [0,1,0,1,0,0|0,1,0]=3 54 B10R1.13 CC1CCC(C(=O)O)CO1 W16296 [0,1,0,1,0,0|2,0,0]=4 55 B10R1.13 C[C@H]1CC[C@@H](C(=O)O)CC1 C90647 [0,1,0,1,0,0|2,0,0]=4 56 B10R1.58 O=C1N[C@@H](C(=O)O)C[C@@H]1F P21044 [0,1,0,1,0,0|2,0,0]=4 57 B10R1.15 COC(=O)[C@@H]1CCCCS1 D96792 [0,1,0,1,0,0|2,0,0]=4 58 B10R1.182 COC(=O)[C@@H](N)C1COC1 93233 [0,1,0,1,0,0|0,1,0]=3 59 B10R1.194 C[C@@H]1CC[C@@H](C(=O)O)N1C P15812 [0,1,0,1,0,0|1,0,0]=3 60 B10R1.194 C[C@H]1CC[C@@H](C(=O)O)N1C P18711 [0,1,0,1,0,0|1,0,0]=3 61 B10R1.348 O=C(O)[C@@H]1CCCCCN1 P19284 [0,1,0,1,0,0|1,0,0]=3 62 B10R1.348 O=C(O)[C@@H]1CCCCCN1 P20954 [0,1,0,1,0,0|1,0,0]=3 63 B10R1.113 CC1CNCC(C(=O)O)C1 D78840 [0,1,0,1,0,0|2,0,0]=4 64 B10R1.113 C[C@@H]1CNC[C@@H](C(=O)O)C1 P19966 [0,1,0,1,0,0|2,0,0]=4 65 B10R1.113 C[C@@H]1CNC[C@@H](C(=O)O)C1 P19967 [0,1,0,1,0,0|2,0,0]=4 66 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)C1 P19965 [0,1,0,1,0,0|2,0,0]=4 67 B10R1.113 C[C@H]1CNC[C@@H](C(=O)O)C1 P19968 [0,1,0,1,0,0|2,0,0]=4 68 B10R1.113 O=C(O)[C@@H]1C[C@@H](O)CCN1 C72340 [0,1,0,1,0,0|1,0,0]=3 69 B10R1.113 O=C(O)[C@H]1CCC[C@H](O)C1 P19276 [0,1,0,1,0,0|2,0,0]=4 70 B10R1.93 COCC1CC(C(=O)O)C1 D79662 [0,1,0,1,0,0|1,1,0]=4 71 B10R1.363 C[C@@]1(C(=O)O)CCCCN1 C10522 [0,1,0,1,0,0|1,0,0]=3 72 B10R1.363 C[C@@]1(C(=O)O)CCCCN1 P17191 [0,1,0,1,0,0|1,0,0]=3 73 B10R1.363 C[C@@]1(C(=O)O)CCCCO1 D76456 [0,1,0,1,0,0|2,0,0]=4 74 B10R1.363 C[C@@]1(C(=O)O)CCCCO1 D79579 [0,1,0,1,0,0|2,0,0]=4 75 B10R1.354 CC(C)(C(=O)O)C1CNC1 P14779 [0,1,0,1,0,0|2,0,0]=4 76 B10R2.178 O=C1CCC2CCC1N2 P16166 [0,0,0,2,0,0|2,0,0]=4 77 B10R2.178 O=C1NCC2CC[C@@H]1N2 I10808 [0,0,0,2,0,0|2,0,0]=4 78 B10R2.344 O=C(O)C12CCCC1C2 D96790 [0,0,0,2,0,0|2,0,0]=4 79 B10R2.344 O=C(O)C12CCNC1C2 91926 [0,0,0,2,0,0|2,0,0]=4 80 B10R2.344 O=C(O)C12CNCC1C2 38335 [0,0,0,2,0,0|2,0,0]=4 81 B10R2.351 O=C(O)C1C2CNCC21 60015 [0,0,0,2,0,0|2,0,0]=4 82 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 83 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 84 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 85 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 86 B10R2.638 O=C(O)[C@H]1CC12COC2 P19485 [0,0,0,2,0,0|1,1,0]=4