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[1,0,0,0,0,0|3,0,0]=4 12 B8R0.3 CC(CO)N(C)CCO 269982a_100000693034_100000211926 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.3 CCC(O)C(=O)CCO 1458a_100011196387_100000211926 [1,0,0,0,0,0|1,0,2]=4 14 B8R0.3 CCCC(=O)C(O)CO 1458a_100011215603_100000210303 [1,0,0,0,0,0|1,0,2]=4 15 B8R0.3 C[C@H](CO)N(C)CCO 269982a_100000210263_100016084084 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.3 O=C(CCF)C(O)CO 1458a_100011215603_100011217306 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.3 O=C(CCO)C(O)CO 1458a_100011215603_100000211926 [1,0,0,0,0,0|0,0,2]=3 18 B8R0.19 CC(CO)N[C@H](C)CO 2230a_100000737577_100012180447 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.19 CC(CO)S[C@H](C)CO 62a_100012180447_100016084084 [1,0,0,0,0,0|3,0,0]=4 20 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [1,0,0,0,0,0|1,0,2]=4 21 B8R0.19 CCN(C)CC(O)CO 2230a_100000225621_100011219619 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.19 CCN(C)CC(O)CO 2230a_100011216503_100000210202 [1,0,0,0,0,0|3,0,0]=4 23 B8R0.19 CCN(C)CC(O)CO 269982a_100011216503_100000204670 [1,0,0,0,0,0|3,0,0]=4 24 B8R0.19 CCN(C)C[C@@H](O)CO 2230a_100000225621_100009815848 [1,0,0,0,0,0|3,0,0]=4 25 B8R0.19 CN(CF)CC(O)CO 269982a_100011216503_100015361967 [1,0,0,0,0,0|3,0,0]=4 26 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [1,0,0,0,0,0|1,0,2]=4 27 B8R0.19 C[C@H](CO)S[C@H](C)CO 62a_100016084084_100016084084 [1,0,0,0,0,0|3,0,0]=4 28 B10R0.35 C#CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000184674 [0,1,0,0,0,0|1,0,2]=4 29 B10R0.35 C=CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210623 [0,1,0,0,0,0|1,0,2]=4 30 B10R0.35 CC(CCO)C(=O)C(O)CO 1458a_100011215603_100009893172 [0,1,0,0,0,0|1,0,2]=4 31 B10R0.35 CCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210303 [0,1,0,0,0,0|1,0,2]=4 32 B10R0.35 CCNC(=O)[C@H](O)[C@H](O)CO 240690a_100015525214_100015448053 [0,1,0,0,0,0|1,0,2]=4 33 B10R0.35 COCC(C)C(=O)C(O)CO 1458a_100011215603_100000765312 [0,1,0,0,0,0|1,0,2]=4 34 B10R0.35 N#CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100011214920 [0,1,0,0,0,0|1,0,2]=4 35 B10R0.35 O=C(CCF)[C@H](O)[C@H](O)CO 1458a_100015448053_100011217306 [0,1,0,0,0,0|1,0,2]=4 36 B10R0.35 O=C(CCO)[C@H](O)[C@H](O)CO 1458a_100015448053_100000211926 [0,1,0,0,0,0|0,0,2]=3 37 B10R0.56 CC(C)C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210206 [0,1,0,0,0,0|1,0,2]=4 38 B10R1.182 O=C(C(O)CO)C1COC1 1458a_100011215603_100000687716 [0,0,0,1,0,0|1,0,2]=4 39 B10R0.46 CC(CO)N(C)CC(O)CO 2230a_100000693034_100011219619 [0,0,0,0,0,1|3,0,0]=4 40 B10R0.46 CC(CO)N(C)CC(O)CO 2230a_100011216503_100012180447 [0,0,0,0,0,1|3,0,0]=4 41 B10R0.46 CC(CO)N(C)C[C@@H](O)CO 2230a_100000693034_100009815848 [0,0,0,0,0,1|3,0,0]=4 42 B10R0.46 CCC(O)CC(=O)C(O)CO 1458a_100011215603_100011218378 [0,0,0,0,0,1|1,0,2]=4 43 B10R0.46 C[C@@H](CO)CC(=O)C(O)CO 1458a_100011215603_100000059175 [0,0,0,0,0,1|1,0,2]=4 44 B10R0.46 C[C@H](CO)N(C)CC(O)CO 269982a_100011216503_100016084084 [0,0,0,0,0,1|3,0,0]=4 45 B10R0.46 C[C@H](CO)NC(=O)C(O)CO 240690a_100000737577_100011215603 [0,0,0,0,0,1|1,0,2]=4 46 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [2,0,0,0,0,0|0,0,2]=4 47 B7R0.2 CN(C)CC(O)CO 2230a_100011216503_200000210301 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.2 CN(C)CC(O)CO 2230a_100102631434_100011219619 [2,0,0,0,0,0|2,0,0]=4 49 B7R0.2 CN(C)CC(O)CO 269982a_100011216503_200000210301 [2,0,0,0,0,0|2,0,0]=4 50 B7R0.2 CN(C)C[C@@H](O)CO 2230a_100102631434_100009815848 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.2 CN([13CH3])CC(O)CO 2230a_100011216503_200025704644 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.2 CN([13CH3])CC(O)CO 269982a_100011216503_200025704644 [2,0,0,0,0,0|2,0,0]=4 53 B7R0.5 C[C@@H](O)C(=O)CCO 1458a_100000717761_100000211926 [2,0,0,0,0,0|0,0,2]=4 54 B7R0.5 C[C@H](O)C(=O)CCO 1458a_217856618621_100000211926 [2,0,0,0,0,0|0,0,2]=4 55 B7R0.5 O=C(CCO)C(O)O 1458a_100000233687_100000211926 [2,0,0,0,0,0|0,0,2]=4 56 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [2,0,0,0,0,0|0,0,2]=4 57 B7R0.3 CC(CO)NCCO 2230a_100016997473_100012180447 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.3 CC(CO)NCCO 34a_100016990907_100012180447 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.3 CC(CO)SCCO 62a_100012180447_100000211926 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.3 CCNCC(O)CO 2230a_100015525214_100011219619 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.3 CCNC[C@@H](O)CO 2230a_100015525214_100009815848 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.3 CCNC[C@H](O)CO 2230a_100020644852_100000210202 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.3 CCOCC(O)CO 34a_100121572206_100011219619 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.3 CCOC[C@@H](O)CO 34a_100121572206_100009815848 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.3 CCSCC(O)CO 62a_100000210202_100011219619 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.3 CCSCC(O)CO 62a_100011219619_100000210202 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.3 CCSC[C@@H](O)CO 62a_100000210202_100009815848 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.3 CCSC[C@@H](O)CO 62a_100009815848_100000210202 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.3 C[C@H](CO)NCCO 2230a_100000737577_100000211926 [2,0,0,0,0,0|2,0,0]=4 70 B7R0.3 C[C@H](CO)SCCO 62a_100000211926_100016084084 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.3 C[C@H](CO)SCCO 62a_100016084084_100000211926 [2,0,0,0,0,0|2,0,0]=4 72 B7R0.3 O=C(CO)CCCO 1458a_100000210174_100011215043 [2,0,0,0,0,0|0,0,2]=4 73 B7R0.3 OCC(O)CSCF 62a_100011219619_100015361967 [2,0,0,0,0,0|2,0,0]=4 74 B7R0.3 OCC(O)CSCF 62a_100015361967_100011219619 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.3 OC[C@H](O)CSCF 62a_100009815848_100015361967 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.3 OC[C@H](O)CSCF 62a_100015361967_100009815848 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.7 CN(CCO)CCO 2230a_100000210263_100000211926 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.7 CN(CCO)CCO 2230a_100000210587_200000210301 [2,0,0,0,0,0|2,0,0]=4 79 B7R0.7 CN(CCO)CCO 269982a_100000210263_100000211926 [2,0,0,0,0,0|2,0,0]=4 80 B7R0.7 CN(CCO)CCO 269982a_100000210587_200000210301 [2,0,0,0,0,0|2,0,0]=4 81 B7R0.7 O=C(CCO)CCO 1458a_100011216618_100000211926 [2,0,0,0,0,0|0,0,2]=4 82 B7R0.7 [13CH3]N(CCO)CCO 2230a_100000210587_200025704644 [2,0,0,0,0,0|2,0,0]=4 83 B7R0.7 [13CH3]N(CCO)CCO 269982a_100000210587_200025704644 [2,0,0,0,0,0|2,0,0]=4 84 B9R0.8 COCCC(=O)C(O)CO 1458a_100011215603_100000233755 [1,1,0,0,0,0|0,0,2]=4 85 B9R0.8 O=C(CCCO)C(O)CO 1458a_100011215603_100011215043 [1,1,0,0,0,0|0,0,2]=4 86 B9R0.8 O=C(NCCO)C(O)CO 240690a_100000210304_100011215603 [1,1,0,0,0,0|0,0,2]=4 87 B9R0.23 CC(O)CC(=O)C(O)CO 1458a_100011215603_100011218427 [1,1,0,0,0,0|0,0,2]=4 88 B9R0.26 CC(CO)NC(CO)CO 2230a_100000759517_100012180447 [1,1,0,0,0,0|2,0,0]=4 89 B9R0.34 CN(CCO)CC(O)CO 2230a_100000210263_100011219619 [1,1,0,0,0,0|2,0,0]=4 90 B9R0.34 CN(CCO)CC(O)CO 2230a_100011216503_100000211926 [1,1,0,0,0,0|2,0,0]=4 91 B9R0.34 CN(CCO)CC(O)CO 269982a_100011216503_100000211926 [1,1,0,0,0,0|2,0,0]=4 92 B9R0.34 CN(CCO)C[C@@H](O)CO 2230a_100000210263_100009815848 [1,1,0,0,0,0|2,0,0]=4 93 B9R0.34 COCN(C)CC(O)CO 2230a_100011216503_100000766300 [1,1,0,0,0,0|2,0,0]=4 94 B9R0.34 COCN(C)CC(O)CO 269982a_100011216503_100000766300 [1,1,0,0,0,0|2,0,0]=4 95 B11R0.66 CCC(C)C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000758301 [0,1,0,0,0,1|2,0,0]=4 96 B11R0.63 CC(O)CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100011218427 [0,2,0,0,0,0|0,0,2]=4 97 B11R0.73 COCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000233755 [0,2,0,0,0,0|0,0,2]=4 98 B11R0.73 O=C(CCCO)[C@H](O)[C@H](O)CO 1458a_100015448053_100011215043 [0,2,0,0,0,0|0,0,2]=4 99 B11R1.228 CC(CO)N[C@H]1COC[C@@H]1O 2230a_100015191717_100012180447 [0,0,0,1,0,1|2,0,0]=4 100 B11R1.228 CC(CO)SC1COCC1O 62a_100012180447_200000725654 [0,0,0,1,0,1|2,0,0]=4 101 B11R1.228 C[C@H](CO)SC1COCC1O 62a_100016084084_200000725654 [0,0,0,1,0,1|2,0,0]=4 102 B11R1.228 C[C@H](CO)SC1COCC1O 62a_200000725654_100016084084 [0,0,0,1,0,1|2,0,0]=4 103 B11R1.977 CN[C@@H]1C[C@@H]([C@H]([C@H]1O)O)CO 2230a_100015190309_200000210301 [0,1,0,1,0,0|2,0,0]=4 104 B11R1.977 [13CH3]N[C@@H]1C[C@@H]([C@H]([C@H]1O)O)CO 2230a_100015190309_200025704644 [0,1,0,1,0,0|2,0,0]=4 105 B9R0.24 CC(CF)OCC(O)CO 34a_100016041109_100011219619 [1,0,0,0,0,1|2,0,0]=4 106 B9R0.24 CC(CF)OCC(O)CO 7a_100016041109_100011219619 [1,0,0,0,0,1|2,0,0]=4 107 B9R0.24 CC(CF)OC[C@@H](O)CO 34a_100016041109_100009815848 [1,0,0,0,0,1|2,0,0]=4 108 B9R0.24 CC(CF)OC[C@@H](O)CO 7a_100016041109_100009815848 [1,0,0,0,0,1|2,0,0]=4 109 B9R0.24 CC(CN)OCC(O)CO 34a_100000210904_100011219619 [1,0,0,0,0,1|2,0,0]=4 110 B9R0.24 CC(CN)OC[C@@H](O)CO 34a_100000210904_100009815848 [1,0,0,0,0,1|2,0,0]=4 111 B9R0.24 CC(CO)CNC(C)CO 34a_100000744482_100012180447 [1,0,0,0,0,1|2,0,0]=4 112 B9R0.24 CC(CO)NC[C@@H](F)CO 34a_100015665980_100012180447 [1,0,0,0,0,1|2,0,0]=4 113 B9R0.24 CC(CO)NC[C@H](O)CO 2230a_100020644852_100012180447 [1,0,0,0,0,1|1,0,0]=3 114 B9R0.24 CC(CO)SCC(O)CO 62a_100012180447_100011219619 [1,0,0,0,0,1|1,0,0]=3 115 B9R0.24 CC(CO)SC[C@@H](C)CO 62a_100012180447_100000059175 [1,0,0,0,0,1|2,0,0]=4 116 B9R0.24 CC(CO)SC[C@@H](O)CF 62a_100012180447_100015614560 [1,0,0,0,0,1|2,0,0]=4 117 B9R0.24 CC(CO)SC[C@@H](O)CO 62a_100012180447_100009815848 [1,0,0,0,0,1|1,0,0]=3 118 B9R0.24 CCC(C)NCC(O)CO 2230a_100000209981_100011219619 [1,0,0,0,0,1|2,0,0]=4 119 B9R0.24 CCC(C)NC[C@@H](O)CO 2230a_100000209981_100009815848 [1,0,0,0,0,1|2,0,0]=4 120 B9R0.24 CCC(C)NC[C@H](O)CO 2230a_100020644852_100000758301 [1,0,0,0,0,1|2,0,0]=4 121 B9R0.24 CCC(C)OCC(O)CO 7a_100000210228_100011219619 [1,0,0,0,0,1|2,0,0]=4 122 B9R0.24 CCC(C)OC[C@@H](O)CO 7a_100000210228_100009815848 [1,0,0,0,0,1|2,0,0]=4 123 B9R0.24 CCC(C)SCC(O)CO 62a_100000758301_100011219619 [1,0,0,0,0,1|2,0,0]=4 124 B9R0.24 CCC(C)SCC(O)CO 62a_100011219619_100000758301 [1,0,0,0,0,1|2,0,0]=4 125 B9R0.24 CCC(C)SC[C@@H](O)CO 62a_100000758301_100009815848 [1,0,0,0,0,1|2,0,0]=4 126 B9R0.24 CCC(C)SC[C@@H](O)CO 62a_100009815848_100000758301 [1,0,0,0,0,1|2,0,0]=4 127 B9R0.24 CCC(O)CNC(C)CO 2230a_100011218483_100012180447 [1,0,0,0,0,1|2,0,0]=4 128 B9R0.24 CCC(O)CN[C@H](C)CO 2230a_100000737577_100011218378 [1,0,0,0,0,1|2,0,0]=4 129 B9R0.24 CCC(O)CSC(C)CO 62a_100012180447_100011218378 [1,0,0,0,0,1|2,0,0]=4 130 B9R0.24 CCC(O)CS[C@H](C)CO 62a_100011218378_100016084084 [1,0,0,0,0,1|2,0,0]=4 131 B9R0.24 CCC(O)CS[C@H](C)CO 62a_100016084084_100011218378 [1,0,0,0,0,1|2,0,0]=4 132 B9R0.24 C[C@@H](CO)CN[C@H](C)CO 2230a_100000737577_100000059175 [1,0,0,0,0,1|2,0,0]=4 133 B9R0.24 C[C@@H](CO)CS[C@H](C)CO 62a_100000059175_100016084084 [1,0,0,0,0,1|2,0,0]=4 134 B9R0.24 C[C@@H](CO)CS[C@H](C)CO 62a_100016084084_100000059175 [1,0,0,0,0,1|2,0,0]=4 135 B9R0.24 C[C@H](CO)NCC(O)CO 2230a_100000737577_100011219619 [1,0,0,0,0,1|1,0,0]=3 136 B9R0.24 C[C@H](CO)NC[C@@H](O)CF 2230a_100000737577_100015614560 [1,0,0,0,0,1|2,0,0]=4 137 B9R0.24 C[C@H](CO)NC[C@@H](O)CO 2230a_100000737577_100009815848 [1,0,0,0,0,1|1,0,0]=3 138 B9R0.24 C[C@H](CO)SCC(O)CO 62a_100011219619_100016084084 [1,0,0,0,0,1|1,0,0]=3 139 B9R0.24 C[C@H](CO)SCC(O)CO 62a_100016084084_100011219619 [1,0,0,0,0,1|1,0,0]=3 140 B9R0.24 C[C@H](CO)SC[C@@H](O)CF 62a_100015614560_100016084084 [1,0,0,0,0,1|2,0,0]=4 141 B9R0.24 C[C@H](CO)SC[C@@H](O)CF 62a_100016084084_100015614560 [1,0,0,0,0,1|2,0,0]=4 142 B9R0.24 C[C@H](CO)SC[C@@H](O)CO 62a_100009815848_100016084084 [1,0,0,0,0,1|1,0,0]=3 143 B9R0.24 C[C@H](CO)SC[C@@H](O)CO 62a_100016084084_100009815848 [1,0,0,0,0,1|1,0,0]=3 144 B9R0.24 O=C(CO)NC[C@H](O)CO 240690a_100020644852_100000210174 [1,0,0,0,0,1|0,0,2]=4 145 B9R0.24 O=C(CO)NC[C@H](O)CO 527a_100020644852_100000210174 [1,0,0,0,0,1|0,0,2]=4 146 B11R0.110 CN(CC(O)CO)CC(O)CO 2230a_100011216503_100011219619 [0,0,0,0,0,2|2,0,0]=4 147 B11R0.110 CN(CC(O)CO)C[C@@H](O)CO 2230a_100011216503_100009815848 [0,0,0,0,0,2|2,0,0]=4