0 B11R0.117 CC(=O)C(=O)CC(=O)C(O)CO 1458a_100011215603_100011261029 [0,0,0,0,0,0|1,0,2]=3 1 B11R0.117 CC(=O)C(=O)CN(C)C(C)CO 269982a_100000693034_100011261029 [0,0,0,0,0,0|4,0,0]=4 2 B11R0.117 CCC(O)C(=O)CC(=O)C(=O)C 1458a_100011196387_100011261029 [0,0,0,0,0,0|2,0,2]=4 3 B10R0.26 CC(=O)C(=O)CC(=O)CCO 1458a_100011216618_100011261029 [1,0,0,0,0,0|1,0,2]=4 4 B10R0.26 CC(=O)C(=O)CN(C)CCO 269982a_100000210263_100011261029 [1,0,0,0,0,0|3,0,0]=4 5 B10R0.26 C[C@H](CCO)NC(=O)C(=O)N 240690a_100000706166_100011215815 [1,0,0,0,0,0|3,0,0]=4 6 B10R0.82 CC(=O)C(=O)CSC(C)CO 62a_100012180447_100011261029 [1,0,0,0,0,0|3,0,0]=4 7 B10R0.82 CC(=O)C(=O)CS[C@H](C)CO 62a_100011261029_100016084084 [1,0,0,0,0,0|3,0,0]=4 8 B10R0.82 CC(=O)C(=O)CS[C@H](C)CO 62a_100016084084_100011261029 [1,0,0,0,0,0|3,0,0]=4 9 B10R0.82 CC(CO)CNC(=O)C(=O)N 240690a_100000744482_100011215815 [1,0,0,0,0,0|3,0,0]=4 10 B10R0.82 CCC(O)CNC(=O)C(=O)N 240690a_100011218483_100011215815 [1,0,0,0,0,0|3,0,0]=4 11 B10R0.82 C[C@@H](O)C(=O)NC[C@H](O)CO 240690a_100020644852_100000717761 [1,0,0,0,0,0|2,0,1]=4 12 B10R0.82 C[C@H](NCC(O)CO)C(=O)O 269956a_100000743915_100011219619 [1,0,0,0,0,0|2,0,1]=4 13 B10R0.82 C[C@H](NC[C@@H](O)CO)C(=O)O 269956a_100000743915_100009815848 [1,0,0,0,0,0|2,0,1]=4 14 B10R0.82 C[C@H](O)C(=O)NC[C@H](O)CO 240690a_100020644852_217856618621 [1,0,0,0,0,0|2,0,1]=4 15 B10R0.82 NC(=O)C(=O)NC[C@@H](F)CO 240690a_100015665980_100011215815 [1,0,0,0,0,0|3,0,0]=4 16 B10R0.82 NC(=O)C(=O)NC[C@H](O)CO 240690a_100020644852_100011215815 [1,0,0,0,0,0|2,0,0]=3 17 B10R0.93 CC(=O)C(=O)CC(=O)C(O)O 1458a_100000233687_100011261029 [1,0,0,0,0,0|1,0,2]=4 18 B10R0.93 CC(=O)C(=O)CC(=O)[C@@H](C)O 1458a_100000717761_100011261029 [1,0,0,0,0,0|1,0,2]=4 19 B10R0.93 CC(=O)C(=O)CC(=O)[C@H](C)O 1458a_217856618621_100011261029 [1,0,0,0,0,0|1,0,2]=4 20 B12R1.145 NC(=O)C(=O)N[C@H]1COC[C@@H]1O 240690a_100015191717_100011215815 [0,0,0,1,0,0|3,0,0]=4 21 B12R1.1005 CC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O 1458a_100000730209_200000210301 [0,0,0,1,0,0|2,0,0]=3 22 B12R1.1005 [13CH3]C(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O 1458a_100000730209_200025704644 [0,0,0,1,0,0|2,0,0]=3 23 B10R0.56 CC(C)C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210206 [0,0,0,0,1,0|2,0,1]=4 24 B10R0.56 CN(C)C(=O)[C@H](O)[C@H](O)CO 240690a_100102631434_100015448053 [0,0,0,0,1,0|3,0,0]=4 25 B12R0.153 CC(=O)C(=O)CN(C)CC(O)CO 269982a_100011216503_100011261029 [0,0,0,0,0,1|3,0,0]=4 26 B12R0.563 CC(=O)NC(=O)CC(=O)C(O)CO 1458a_100011215603_100000183797 [0,0,0,0,0,1|1,0,2]=4 27 B12R0.563 NC(=O)NC(=O)CC(=O)C(O)CO 1458a_100011215603_100000182717 [0,0,0,0,0,1|1,0,2]=4 28 B9R0.42 C=C(C)C(=O)CC(O)CC 1458a_100000185857_100011218378 [2,0,0,0,0,0|2,0,0]=4 29 B9R0.42 CCC(O)CC(=O)C(O)O 1458a_100000233687_100011218378 [2,0,0,0,0,0|0,0,2]=4 30 B9R0.42 CCC(O)CC(=O)[C@@H](C)O 1458a_100000717761_100011218378 [2,0,0,0,0,0|1,0,1]=4 31 B9R0.42 CCC(O)CC(=O)[C@H](C)O 1458a_217856618621_100011218378 [2,0,0,0,0,0|1,0,1]=4 32 B9R0.47 C=C(C)C(=O)CCCCO 1458a_100000185857_100000210776 [2,0,0,0,0,0|2,0,0]=4 33 B9R0.47 CC(=O)C(=O)CNCCO 34a_100016990907_100011261029 [2,0,0,0,0,0|2,0,0]=4 34 B9R0.47 CC(=O)C(=O)CSCCO 62a_100000211926_100011261029 [2,0,0,0,0,0|2,0,0]=4 35 B9R0.47 CC(=O)C(=O)CSCCO 62a_100011261029_100000211926 [2,0,0,0,0,0|2,0,0]=4 36 B9R0.47 C[C@@H](O)C(=O)CCCCO 1458a_100000717761_100000210776 [2,0,0,0,0,0|1,0,1]=4 37 B9R0.47 C[C@H](O)C(=O)CCCCO 1458a_217856618621_100000210776 [2,0,0,0,0,0|1,0,1]=4 38 B9R0.47 NC(=O)C(=O)NCCCO 240690a_100000182051_100011215815 [2,0,0,0,0,0|2,0,0]=4 39 B9R0.47 O=C(CCCCO)C(O)O 1458a_100000233687_100000210776 [2,0,0,0,0,0|0,0,2]=4 40 B9R0.24 C=CC(=O)NC[C@H](O)CO 240690a_100020644852_200121576911 [2,0,0,0,0,0|2,0,0]=4 41 B9R0.24 O=C(CO)NC[C@H](O)CO 240690a_100020644852_100000210174 [2,0,0,0,0,0|1,0,1]=4 42 B9R0.24 O=C(CO)NC[C@H](O)CO 527a_100020644852_100000210174 [2,0,0,0,0,0|1,0,1]=4 43 B9R0.1 O=C(O)CNCC(O)CO 269956a_100016091260_100011219619 [2,0,0,0,0,0|1,0,1]=4 44 B9R0.1 O=C(O)CNC[C@@H](O)CO 269956a_100016091260_100009815848 [2,0,0,0,0,0|1,0,1]=4 45 B9R0.7 C=C(C)C(=O)CCC(C)O 1458a_100000185857_100012276601 [2,0,0,0,0,0|2,0,0]=4 46 B9R0.7 CC(O)CCC(=O)C(O)O 1458a_100000233687_100012276601 [2,0,0,0,0,0|0,0,2]=4 47 B9R0.7 CC(O)CCC(=O)[C@@H](C)O 1458a_100000717761_100012276601 [2,0,0,0,0,0|1,0,1]=4 48 B9R0.7 CC(O)CCC(=O)[C@H](C)O 1458a_217856618621_100012276601 [2,0,0,0,0,0|1,0,1]=4 49 B9R0.7 CC(O)CNC(=O)C(=O)N 240690a_100000210904_100011215815 [2,0,0,0,0,0|2,0,0]=4 50 B11R0.187 COC(=O)C(=O)N[C@H](C)CCO 240690a_100000706166_100000024059 [1,1,0,0,0,0|2,0,0]=4 51 B11R0.187 COC(=O)C(=O)N[C@H](C)CCO 527a_100000706166_100000024059 [1,1,0,0,0,0|2,0,0]=4 52 B11R0.141 COCC(O)CNC(=O)C(=O)N 240690a_100000756049_100011215815 [1,1,0,0,0,0|2,0,0]=4 53 B11R0.275 C[C@@H](O)[C@@H](CO)NC(=O)C(=O)N 240690a_100015196842_100011215815 [1,1,0,0,0,0|2,0,0]=4 54 B13R1.169 CC(=O)C(=O)CSC1COCC1O 62a_100011261029_200000725654 [0,0,0,1,0,1|2,0,0]=4 55 B13R1.169 CC(=O)C(=O)CSC1COCC1O 62a_200000725654_100011261029 [0,0,0,1,0,1|2,0,0]=4 56 B13R1.510 NC(=O)C(=O)N1CC[C@H]([C@H](C1)O)O 240690a_100000690696_100011215815 [0,0,0,1,0,1|2,0,0]=4 57 B13R1.704 COC(=O)C(=O)N[C@H]1COC[C@@H]1O 11a_100015191717_100000024059 [0,1,0,1,0,0|2,0,0]=4 58 B13R1.704 COC(=O)C(=O)N[C@H]1COC[C@@H]1O 240690a_100015191717_100000024059 [0,1,0,1,0,0|2,0,0]=4 59 B13R1.704 COC(=O)C(=O)N[C@H]1COC[C@@H]1O 527a_100015191717_100000024059 [0,1,0,1,0,0|2,0,0]=4 60 B13R1.2678 CCC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O 1458a_100000730209_100000210202 [0,1,0,1,0,0|2,0,0]=4 61 B13R1.2678 CNC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O 240690a_100102657272_100000730209 [0,1,0,1,0,0|2,0,0]=4 62 B13R1.2678 O=C(CF)C1=C[C@H]([C@H]([C@@H](C1)O)O)O 1458a_100000730209_100015361967 [0,1,0,1,0,0|2,0,0]=4 63 B9R0.27 CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210202 [1,0,0,0,1,0|1,0,1]=4 64 B9R0.27 CNC(=O)[C@H](O)[C@H](O)CO 240690a_100102657272_100015448053 [1,0,0,0,1,0|2,0,0]=4 65 B9R0.27 O=C(CF)[C@H](O)[C@H](O)CO 1458a_100015448053_100015361967 [1,0,0,0,1,0|1,0,1]=4 66 B11R0.107 CC(=O)CC(=O)NCC(O)CO 1458a_100000070787_200012027429 [1,0,0,0,0,1|2,0,0]=4 67 B11R0.107 NC(=O)CC(=O)NC[C@H](O)CO 240690a_100020644852_100134613110 [1,0,0,0,0,1|2,0,0]=4 68 B11R0.107 NC(=O)CC(=O)NC[C@H](O)CO 527a_100020644852_100134613110 [1,0,0,0,0,1|2,0,0]=4 69 B11R0.109 CC(=O)C(=O)CNCC(C)CO 34a_100000744482_100011261029 [1,0,0,0,0,1|2,0,0]=4 70 B11R0.109 CC(=O)C(=O)CNC[C@@H](F)CO 34a_100015665980_100011261029 [1,0,0,0,0,1|2,0,0]=4 71 B11R0.109 CC(=O)C(=O)CSCC(O)CO 62a_100011219619_100011261029 [1,0,0,0,0,1|1,0,0]=3 72 B11R0.109 CC(=O)C(=O)CSCC(O)CO 62a_100011261029_100011219619 [1,0,0,0,0,1|1,0,0]=3 73 B11R0.109 CC(=O)C(=O)CSC[C@@H](C)CO 62a_100000059175_100011261029 [1,0,0,0,0,1|2,0,0]=4 74 B11R0.109 CC(=O)C(=O)CSC[C@@H](C)CO 62a_100011261029_100000059175 [1,0,0,0,0,1|2,0,0]=4 75 B11R0.109 CC(=O)C(=O)CSC[C@@H](O)CF 62a_100011261029_100015614560 [1,0,0,0,0,1|2,0,0]=4 76 B11R0.109 CC(=O)C(=O)CSC[C@@H](O)CF 62a_100015614560_100011261029 [1,0,0,0,0,1|2,0,0]=4 77 B11R0.109 CC(=O)C(=O)CSC[C@@H](O)CO 62a_100009815848_100011261029 [1,0,0,0,0,1|1,0,0]=3 78 B11R0.109 CC(=O)C(=O)CSC[C@@H](O)CO 62a_100011261029_100009815848 [1,0,0,0,0,1|1,0,0]=3 79 B11R0.109 CC(CNCC(O)CO)C(=O)O 269956a_100000749485_100011219619 [1,0,0,0,0,1|1,0,1]=4 80 B11R0.109 CC(CNC[C@@H](O)CO)C(=O)O 269956a_100000749485_100009815848 [1,0,0,0,0,1|1,0,1]=4 81 B11R0.109 CC(CO)CCNC(=O)C(=O)N 240690a_106354213184_100011215815 [1,0,0,0,0,1|2,0,0]=4 82 B11R0.109 CCC(O)CSCC(=O)C(=O)C 62a_100011218378_100011261029 [1,0,0,0,0,1|2,0,0]=4 83 B11R0.109 CCC(O)CSCC(=O)C(=O)C 62a_100011261029_100011218378 [1,0,0,0,0,1|2,0,0]=4 84 B11R0.109 O=C(O)C(F)CNCC(O)CO 269956a_100000084737_100011219619 [1,0,0,0,0,1|1,0,1]=4 85 B11R0.109 O=C(O)C(F)CNC[C@@H](O)CO 269956a_100000084737_100009815848 [1,0,0,0,0,1|1,0,1]=4