0 B9R0.27 CC(CO)N(C)C(=O)CO 240690a_100000693034_100000210174 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.27 CC(CO)N(C)C(=O)CO 527a_100000693034_100000210174 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.27 CCC(=O)C(C)C(=O)CO 1458a_100000210174_100000742827 [0,0,0,0,0,0|2,0,2]=4 3 B9R0.27 CCC(=O)N(C)C(C)CO 240690a_100000693034_100000210414 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.27 CCC(=O)N(C)C(C)CO 527a_100000693034_100000210414 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.27 CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210202 [0,0,0,0,0,0|1,0,0]=1 6 B9R0.27 CCC(C)N(C)C(=O)CO 240690a_100000741768_100000210174 [0,0,0,0,0,0|4,0,0]=4 7 B9R0.27 CCC(C)N(C)C(=O)CO 527a_100000741768_100000210174 [0,0,0,0,0,0|4,0,0]=4 8 B9R0.27 CNC(=O)[C@H](O)[C@H](O)CO 240690a_100102657272_100015448053 [0,0,0,0,0,0|2,0,0]=2 9 B9R0.27 O=C(CF)[C@H](O)[C@H](O)CO 1458a_100015448053_100015361967 [0,0,0,0,0,0|1,0,0]=1 10 B8R0.2 CC(=O)C(C)C(=O)CO 1458a_100000210174_100000179758 [1,0,0,0,0,0|1,0,2]=4 11 B8R0.2 CC(=O)N(C)C(C)CO 240690a_100000693034_100015343762 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.2 CC(=O)N(C)C(C)CO 527a_100000693034_100103153847 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200000210301 [1,0,0,0,0,0|0,0,0]=1 14 B8R0.2 CC(C)C(C)C(=O)CF 1458a_100000755409_100015361967 [1,0,0,0,0,0|3,0,0]=4 15 B8R0.2 CC(C)N(C)C(=O)CO 240690a_200000211004_100000210174 [1,0,0,0,0,0|3,0,0]=4 16 B8R0.2 CC(C)N(C)C(=O)CO 527a_200000211004_100000210174 [1,0,0,0,0,0|3,0,0]=4 17 B8R0.2 CC(C)[C@@H](O)C(=O)CF 1458a_100000691806_100015361967 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.2 CCC(=O)C(C)C(C)C 1458a_100000755409_100000210202 [1,0,0,0,0,0|3,0,0]=4 19 B8R0.2 CCC(=O)[C@H](O)C(C)C 1458a_100000691806_100000210202 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.2 CNC(=O)[C@H](O)C(C)C 240690a_100102657272_100000691806 [1,0,0,0,0,0|3,0,0]=4 21 B8R0.2 [13CH3]C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200025704644 [1,0,0,0,0,0|0,0,0]=1 22 B8R0.3 C#CC(=O)C(C)CCO 1458a_100000211873_100009893172 [1,0,0,0,0,0|2,0,1]=4 23 B8R0.3 C=CC(=O)C(C)CCO 1458a_100000185746_100009893172 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.3 CC(CC#N)C(=O)CO 1458a_100000210174_100009813641 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.3 CC(CCO)C(=O)CO 1458a_100000210174_100009893172 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.3 CCC(=O)C(C)CCO 1458a_100000210414_100009893172 [1,0,0,0,0,0|2,0,0]=3 27 B8R0.3 CCC(=O)N(C)CCO 240690a_100000210263_100000210414 [1,0,0,0,0,0|3,0,0]=4 28 B8R0.3 CCC(=O)N(C)CCO 527a_100000210263_100000210414 [1,0,0,0,0,0|3,0,0]=4 29 B8R0.3 CCCC(C)C(=O)CC 1458a_100000210414_100000766640 [1,0,0,0,0,0|3,0,0]=4 30 B8R0.3 CCCC(C)C(=O)CC 1458a_100000210906_100000210202 [1,0,0,0,0,0|3,0,0]=4 31 B8R0.3 CCCC(C)C(=O)CF 1458a_100000210906_100015361967 [1,0,0,0,0,0|3,0,0]=4 32 B8R0.3 CCCC(C)C(=O)CO 1458a_100000210174_100000766640 [1,0,0,0,0,0|2,0,0]=3 33 B8R0.3 CCCN(C)C(=O)CO 240690a_100000747261_100000210174 [1,0,0,0,0,0|3,0,0]=4 34 B8R0.3 CCCN(C)C(=O)CO 527a_100000747261_100000210174 [1,0,0,0,0,0|3,0,0]=4 35 B8R0.3 CCC[C@H](O)C(=O)CC 1458a_100009822183_100000210202 [1,0,0,0,0,0|2,0,0]=3 36 B8R0.3 CCC[C@H](O)C(=O)CF 1458a_100009822183_100015361967 [1,0,0,0,0,0|2,0,0]=3 37 B8R0.3 CCC[C@H](O)C(=O)NC 240690a_100102657272_100009822183 [1,0,0,0,0,0|3,0,0]=4 38 B8R0.3 CN(CCO)C(=O)CO 240690a_100000210263_100000210174 [1,0,0,0,0,0|2,0,0]=3 39 B8R0.3 CN(CCO)C(=O)CO 527a_100000210263_100000210174 [1,0,0,0,0,0|2,0,0]=3 40 B8R0.3 COCC(C)C(=O)CO 1458a_100000210174_100000765312 [1,0,0,0,0,0|3,0,0]=4 41 B8R0.3 O=C(CCO)C(O)CO 1458a_100011215603_100000211926 [1,0,0,0,0,0|0,0,3]=4 42 B8R0.19 C#CC(=O)CC(O)CC 1458a_100000211873_100011218378 [1,0,0,0,0,0|2,0,1]=4 43 B8R0.19 C#CC(=O)C[C@@H](C)CO 1458a_100000211873_100000059175 [1,0,0,0,0,0|2,0,1]=4 44 B8R0.19 C=CC(=O)CC(O)CC 1458a_100000185746_100011218378 [1,0,0,0,0,0|2,0,1]=4 45 B8R0.19 C=CC(=O)C[C@@H](C)CO 1458a_100000185746_100000059175 [1,0,0,0,0,0|2,0,1]=4 46 B8R0.19 CCC(=O)CC(=O)CO 1458a_100000210174_100000747405 [1,0,0,0,0,0|1,0,2]=4 47 B8R0.19 CCC(=O)CC(C)CC 1458a_100000210414_100000748023 [1,0,0,0,0,0|3,0,0]=4 48 B8R0.19 CCC(=O)CC(C)CC 1458a_100000708755_100000210202 [1,0,0,0,0,0|3,0,0]=4 49 B8R0.19 CCC(=O)CC(O)CC 1458a_100000210414_100011218378 [1,0,0,0,0,0|2,0,0]=3 50 B8R0.19 CCC(=O)CC(O)CC 1458a_100011667805_100000210202 [1,0,0,0,0,0|2,0,0]=3 51 B8R0.19 CCC(=O)C[C@@H](C)CC 1458a_100000210414_100009816398 [1,0,0,0,0,0|3,0,0]=4 52 B8R0.19 CCC(=O)C[C@@H](C)CO 1458a_100000210414_100000059175 [1,0,0,0,0,0|2,0,0]=3 53 B8R0.19 CCC(=O)N[C@H](C)CO 240690a_100000737577_100000210414 [1,0,0,0,0,0|3,0,0]=4 54 B8R0.19 CCC(=O)N[C@H](C)CO 527a_100000737577_100000210414 [1,0,0,0,0,0|3,0,0]=4 55 B8R0.19 CCC(C)CC(=O)CF 1458a_100000708755_100015361967 [1,0,0,0,0,0|3,0,0]=4 56 B8R0.19 CCC(C)CC(=O)CO 1458a_100000210174_100000748023 [1,0,0,0,0,0|2,0,0]=3 57 B8R0.19 CCC(C)NC(=O)CO 240690a_100000209981_100000210174 [1,0,0,0,0,0|3,0,0]=4 58 B8R0.19 CCC(C)NC(=O)CO 527a_100000209981_100000210174 [1,0,0,0,0,0|3,0,0]=4 59 B8R0.19 CCC(O)CC(=O)CF 1458a_100011667805_100015361967 [1,0,0,0,0,0|2,0,0]=3 60 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [1,0,0,0,0,0|1,0,0]=2 61 B8R0.19 CCC(O)CC(=O)NC 1626a_100102657272_100011667805 [1,0,0,0,0,0|3,0,0]=4 62 B8R0.19 CCC(O)CC(=O)NC 240690a_100102657272_100011667805 [1,0,0,0,0,0|3,0,0]=4 63 B8R0.19 CCN(C)CC(O)CO 2230a_100000225621_100011219619 [1,0,0,0,0,0|3,0,0]=4 64 B8R0.19 CCN(C)CC(O)CO 2230a_100011216503_100000210202 [1,0,0,0,0,0|3,0,0]=4 65 B8R0.19 CCN(C)CC(O)CO 269982a_100011216503_100000204670 [1,0,0,0,0,0|3,0,0]=4 66 B8R0.19 CCN(C)C[C@@H](O)CO 2230a_100000225621_100009815848 [1,0,0,0,0,0|3,0,0]=4 67 B8R0.19 CC[C@H](C)CC(=O)CO 1458a_100000210174_100009816398 [1,0,0,0,0,0|2,0,0]=3 68 B8R0.19 CN(CF)CC(O)CO 269982a_100011216503_100015361967 [1,0,0,0,0,0|3,0,0]=4 69 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [1,0,0,0,0,0|1,0,0]=2 70 B8R0.19 C[C@H](CF)NC(=O)CO 240690a_100102880703_100000210174 [1,0,0,0,0,0|3,0,0]=4 71 B8R0.19 C[C@H](CF)NC(=O)CO 527a_100102880703_100000210174 [1,0,0,0,0,0|3,0,0]=4 72 B8R0.19 C[C@H](CO)NC(=O)CO 240690a_100000737577_100000210174 [1,0,0,0,0,0|2,0,0]=3 73 B8R0.19 C[C@H](CO)NC(=O)CO 527a_100000737577_100000210174 [1,0,0,0,0,0|2,0,0]=3 74 B10R0.35 C#CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000184674 [0,1,0,0,0,0|1,0,0]=2 75 B10R0.35 C=CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210623 [0,1,0,0,0,0|1,0,0]=2 76 B10R0.35 CC(CCO)N(C)C(=O)CO 240690a_100000731037_100000210174 [0,1,0,0,0,0|3,0,0]=4 77 B10R0.35 CC(CCO)N(C)C(=O)CO 527a_100000731037_100000210174 [0,1,0,0,0,0|3,0,0]=4 78 B10R0.35 CC(CO)N(C)C(=O)CCO 240690a_100000693034_100011216618 [0,1,0,0,0,0|3,0,0]=4 79 B10R0.35 CCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210303 [0,1,0,0,0,0|1,0,0]=2 80 B10R0.35 CCNC(=O)[C@H](O)[C@H](O)CO 240690a_100015525214_100015448053 [0,1,0,0,0,0|1,0,0]=2 81 B10R0.35 COCC(=O)N(C)C(C)CO 240690a_100000693034_100000210968 [0,1,0,0,0,0|3,0,0]=4 82 B10R0.35 COCC(=O)N(C)C(C)CO 527a_100000693034_100000210968 [0,1,0,0,0,0|3,0,0]=4 83 B10R0.35 N#CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100011214920 [0,1,0,0,0,0|1,0,0]=2 84 B10R0.35 O=C(CCF)[C@H](O)[C@H](O)CO 1458a_100015448053_100011217306 [0,1,0,0,0,0|1,0,0]=2 85 B10R0.35 O=C(CCO)[C@H](O)[C@H](O)CO 1458a_100015448053_100000211926 [0,1,0,0,0,0|0,0,0]=1 86 B10R0.39 CN(C(=O)CO)C(C)(C)CO 240690a_100015204102_100000210174 [0,1,0,0,0,0|3,0,0]=4 87 B10R0.39 CN(C(=O)CO)C(C)(C)CO 527a_100015204102_100000210174 [0,1,0,0,0,0|3,0,0]=4 88 B10R0.51 CCN(C(=O)CO)C(C)CO 240690a_100000731049_100000210174 [0,1,0,0,0,0|3,0,0]=4 89 B10R0.51 CCN(C(=O)CO)C(C)CO 527a_100000731049_100000210174 [0,1,0,0,0,0|3,0,0]=4 90 B10R0.56 CC(C)C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210206 [0,1,0,0,0,0|1,0,0]=2 91 B10R0.56 CC(CO)N(C)C(=O)C(O)O 240690a_100000693034_100000233687 [0,1,0,0,0,0|3,0,0]=4 92 B10R0.56 CC(CO)N(C)C(=O)[C@@H](C)O 240690a_100000693034_100000717761 [0,1,0,0,0,0|3,0,0]=4 93 B10R0.56 CC(CO)N(C)C(=O)[C@H](C)O 240690a_100000693034_217856618621 [0,1,0,0,0,0|3,0,0]=4 94 B10R0.56 CN(C)C(=O)[C@H](O)[C@H](O)CO 240690a_100102631434_100015448053 [0,1,0,0,0,0|2,0,0]=3 95 B10R1.182 CN(C(=O)CO)C1COC1 240690a_100102693430_100000210174 [0,0,0,1,0,0|3,0,0]=4 96 B10R1.182 CN(C(=O)CO)C1COC1 527a_100102693430_100000210174 [0,0,0,1,0,0|3,0,0]=4 97 B10R1.412 C[C@H]1[C@H](CN1C(=O)CO)O 240690a_206633788156_100000210174 [0,0,0,1,0,0|3,0,0]=4 98 B10R1.412 C[C@H]1[C@H](CN1C(=O)CO)O 527a_206633788156_100000210174 [0,0,0,1,0,0|3,0,0]=4 99 B10R0.46 CCC(=O)C(C)N[C@H](C)CO 2230a_100000737577_100000742827 [0,0,0,0,0,1|3,0,0]=4 100 B10R0.46 CCC(=O)C(C)SC(C)CO 62a_100012180447_100000742827 [0,0,0,0,0,1|3,0,0]=4 101 B10R0.46 CCC(=O)C(C)S[C@H](C)CO 62a_100000742827_100016084084 [0,0,0,0,0,1|3,0,0]=4 102 B10R0.46 CCC(=O)C(C)S[C@H](C)CO 62a_100016084084_100000742827 [0,0,0,0,0,1|3,0,0]=4 103 B10R0.46 CCC(=O)CC(=O)C(O)CO 1458a_100011215603_100000747405 [0,0,0,0,0,1|1,0,2]=4 104 B10R0.46 CCC(=O)N(C)CC(O)CO 240690a_100011216503_100000210414 [0,0,0,0,0,1|3,0,0]=4 105 B10R0.46 CCC(=O)N(C)CC(O)CO 527a_100011216503_100000210414 [0,0,0,0,0,1|3,0,0]=4 106 B10R0.46 CN(CC(O)CO)C(=O)CO 240690a_100011216503_100000210174 [0,0,0,0,0,1|2,0,0]=3 107 B10R0.46 CN(CC(O)CO)C(=O)CO 527a_100011216503_100000210174 [0,0,0,0,0,1|2,0,0]=3 108 B7R0.2 C#CC(=O)CC(C)O 1458a_100000211873_100011218427 [2,0,0,0,0,0|1,0,1]=4 109 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [2,0,0,0,0,0|1,0,1]=4 110 B7R0.2 C=CC(=O)CC(C)O 1458a_100000185746_100011218427 [2,0,0,0,0,0|1,0,1]=4 111 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [2,0,0,0,0,0|1,0,0]=3 112 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [2,0,0,0,0,0|2,0,0]=4 113 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [2,0,0,0,0,0|2,0,0]=4 114 B7R0.2 CC(C)CC(=O)CF 1458a_100000210554_100015361967 [2,0,0,0,0,0|2,0,0]=4 115 B7R0.2 CC(C)CC(=O)CO 1458a_100000210174_100000210624 [2,0,0,0,0,0|1,0,0]=3 116 B7R0.2 CC(C)NC(=O)CO 240690a_100138425928_100000210174 [2,0,0,0,0,0|2,0,0]=4 117 B7R0.2 CC(C)NC(=O)CO 527a_100138425928_100000210174 [2,0,0,0,0,0|2,0,0]=4 118 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [2,0,0,0,0,0|0,0,0]=2 119 B7R0.2 CCC(=O)CC(C)C 1458a_100000210414_100000210624 [2,0,0,0,0,0|2,0,0]=4 120 B7R0.2 CCC(=O)CC(C)C 1458a_100000210554_100000210202 [2,0,0,0,0,0|2,0,0]=4 121 B7R0.2 CCC(=O)CC(C)O 1458a_100000210414_100011218427 [2,0,0,0,0,0|1,0,0]=3 122 B7R0.2 CCC(=O)C[C@@H](C)O 1458a_100011933948_100000210202 [2,0,0,0,0,0|1,0,0]=3 123 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [2,0,0,0,0,0|2,0,0]=4 124 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [2,0,0,0,0,0|2,0,0]=4 125 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [2,0,0,0,0,0|2,0,0]=4 126 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [2,0,0,0,0,0|1,0,0]=3 127 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [2,0,0,0,0,0|1,0,0]=3 128 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [2,0,0,0,0,0|1,0,0]=3 129 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [2,0,0,0,0,0|2,0,0]=4 130 B7R0.2 CN(C)CC(O)CO 2230a_100011216503_200000210301 [2,0,0,0,0,0|2,0,0]=4 131 B7R0.2 CN(C)CC(O)CO 2230a_100102631434_100011219619 [2,0,0,0,0,0|2,0,0]=4 132 B7R0.2 CN(C)CC(O)CO 269982a_100011216503_200000210301 [2,0,0,0,0,0|2,0,0]=4 133 B7R0.2 CN(C)C[C@@H](O)CO 2230a_100102631434_100009815848 [2,0,0,0,0,0|2,0,0]=4 134 B7R0.2 CN([13CH3])CC(O)CO 2230a_100011216503_200025704644 [2,0,0,0,0,0|2,0,0]=4 135 B7R0.2 CN([13CH3])CC(O)CO 269982a_100011216503_200025704644 [2,0,0,0,0,0|2,0,0]=4 136 B7R0.2 CNC(=O)C[C@@H](C)O 240690a_100102657272_100011933948 [2,0,0,0,0,0|2,0,0]=4 137 B7R0.2 C[C@@H](O)CC(=O)CF 1458a_100011933948_100015361967 [2,0,0,0,0,0|1,0,0]=3 138 B7R0.2 O=C(CO)CC(F)F 1458a_100000210174_100011934356 [2,0,0,0,0,0|2,0,0]=4 139 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [2,0,0,0,0,0|1,0,0]=3 140 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [2,0,0,0,0,0|2,0,0]=4 141 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [2,0,0,0,0,0|2,0,0]=4 142 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [2,0,0,0,0,0|2,0,0]=4 143 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [2,0,0,0,0,0|2,0,0]=4 144 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [2,0,0,0,0,0|2,0,0]=4 145 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [2,0,0,0,0,0|1,0,0]=3 146 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [2,0,0,0,0,0|1,0,0]=3 147 B7R0.10 CCC(=O)C(C)CC 1458a_100000210414_100000758301 [2,0,0,0,0,0|2,0,0]=4 148 B7R0.10 CCC(=O)C(C)CC 1458a_100011192722_100000210202 [2,0,0,0,0,0|2,0,0]=4 149 B7R0.10 CCC(=O)C(O)CC 1458a_100011196387_100000210202 [2,0,0,0,0,0|1,0,0]=3 150 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [2,0,0,0,0,0|1,0,0]=3 151 B7R0.10 CCC(C)C(=O)CF 1458a_100011192722_100015361967 [2,0,0,0,0,0|2,0,0]=4 152 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [2,0,0,0,0,0|1,0,0]=3 153 B7R0.10 CCC(O)C(=O)CF 1458a_100011196387_100015361967 [2,0,0,0,0,0|1,0,0]=3 154 B7R0.10 CCC(O)C(=O)NC 240690a_100102657272_100011196387 [2,0,0,0,0,0|2,0,0]=4 155 B7R0.10 CCN(C)C(=O)CO 240690a_100000225621_100000210174 [2,0,0,0,0,0|2,0,0]=4 156 B7R0.10 CCN(C)C(=O)CO 527a_100000225621_100000210174 [2,0,0,0,0,0|2,0,0]=4 157 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [2,0,0,0,0,0|2,0,0]=4 158 B7R0.10 O=C(CF)C(O)CO 1458a_100011215603_100015361967 [2,0,0,0,0,0|1,0,0]=3 159 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [2,0,0,0,0,0|2,0,0]=4 160 B7R0.16 CC(=O)[C@H](O)C(C)C 1458a_100000691806_200000210301 [2,0,0,0,0,0|1,0,0]=3 161 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [2,0,0,0,0,0|2,0,0]=4 162 B7R0.16 CC(C)[C@@H](O)C(=O)[13CH3] 1458a_100000691806_200025704644 [2,0,0,0,0,0|1,0,0]=3 163 B7R0.3 C#CC(=O)CCCO 1458a_100000211873_100011215043 [2,0,0,0,0,0|1,0,1]=4 164 B7R0.3 C#CCCC(=O)CO 1458a_100000210174_100000753159 [2,0,0,0,0,0|1,0,1]=4 165 B7R0.3 C=CC(=O)CCCO 1458a_100000185746_100011215043 [2,0,0,0,0,0|1,0,1]=4 166 B7R0.3 C=CCCC(=O)CO 1458a_100000210174_100000754431 [2,0,0,0,0,0|1,0,1]=4 167 B7R0.3 CCC(=O)CCCF 1458a_100000210414_100011934791 [2,0,0,0,0,0|2,0,0]=4 168 B7R0.3 CCC(=O)CCCO 1458a_100000210414_100011215043 [2,0,0,0,0,0|1,0,0]=3 169 B7R0.3 CCC(=O)NCCO 240690a_100000210304_100000210414 [2,0,0,0,0,0|2,0,0]=4 170 B7R0.3 CCC(=O)NCCO 527a_100000210304_100000210414 [2,0,0,0,0,0|2,0,0]=4 171 B7R0.3 CCCCC(=O)CC 1458a_100000210183_100000210202 [2,0,0,0,0,0|2,0,0]=4 172 B7R0.3 CCCCC(=O)CC 1458a_100000210414_100000210211 [2,0,0,0,0,0|2,0,0]=4 173 B7R0.3 CCCCC(=O)CF 1458a_100000210183_100015361967 [2,0,0,0,0,0|2,0,0]=4 174 B7R0.3 CCCCC(=O)CO 1458a_100000210174_100000210211 [2,0,0,0,0,0|1,0,0]=3 175 B7R0.3 CCCNC(=O)CO 240690a_100020643023_100000210174 [2,0,0,0,0,0|2,0,0]=4 176 B7R0.3 CCCNC(=O)CO 527a_100020643023_100000210174 [2,0,0,0,0,0|2,0,0]=4 177 B7R0.3 CCNCC(O)CO 2230a_100015525214_100011219619 [2,0,0,0,0,0|2,0,0]=4 178 B7R0.3 CCNC[C@@H](O)CO 2230a_100015525214_100009815848 [2,0,0,0,0,0|2,0,0]=4 179 B7R0.3 CCNC[C@H](O)CO 2230a_100020644852_100000210202 [2,0,0,0,0,0|2,0,0]=4 180 B7R0.3 CCOCC(O)CO 34a_100121572206_100011219619 [2,0,0,0,0,0|2,0,0]=4 181 B7R0.3 CCOC[C@@H](O)CO 34a_100121572206_100009815848 [2,0,0,0,0,0|2,0,0]=4 182 B7R0.3 CCSCC(O)CO 62a_100000210202_100011219619 [2,0,0,0,0,0|2,0,0]=4 183 B7R0.3 CCSCC(O)CO 62a_100011219619_100000210202 [2,0,0,0,0,0|2,0,0]=4 184 B7R0.3 CCSC[C@@H](O)CO 62a_100000210202_100009815848 [2,0,0,0,0,0|2,0,0]=4 185 B7R0.3 CCSC[C@@H](O)CO 62a_100009815848_100000210202 [2,0,0,0,0,0|2,0,0]=4 186 B7R0.3 COCCC(=O)CO 1458a_100000210174_100000233755 [2,0,0,0,0,0|2,0,0]=4 187 B7R0.3 CSCCC(=O)CO 1458a_100000210174_100000751147 [2,0,0,0,0,0|2,0,0]=4 188 B7R0.3 N#CCCC(=O)CO 1458a_100000210174_100011215226 [2,0,0,0,0,0|1,0,1]=4 189 B7R0.3 O=C(CO)CCCF 1458a_100000210174_100011934791 [2,0,0,0,0,0|1,0,0]=3 190 B7R0.3 O=C(CO)CCCO 1458a_100000210174_100011215043 [2,0,0,0,0,0|0,0,0]=2 191 B7R0.3 O=C(CO)NCCF 240690a_100000724931_100000210174 [2,0,0,0,0,0|2,0,0]=4 192 B7R0.3 O=C(CO)NCCF 527a_100000724931_100000210174 [2,0,0,0,0,0|2,0,0]=4 193 B7R0.3 O=C(CO)NCCO 240690a_100000210304_100000210174 [2,0,0,0,0,0|1,0,0]=3 194 B7R0.3 O=C(CO)NCCO 527a_100000210304_100000210174 [2,0,0,0,0,0|1,0,0]=3 195 B7R0.3 OCC(O)CSCF 62a_100011219619_100015361967 [2,0,0,0,0,0|2,0,0]=4 196 B7R0.3 OCC(O)CSCF 62a_100015361967_100011219619 [2,0,0,0,0,0|2,0,0]=4 197 B7R0.3 OC[C@H](O)CSCF 62a_100009815848_100015361967 [2,0,0,0,0,0|2,0,0]=4 198 B7R0.3 OC[C@H](O)CSCF 62a_100015361967_100009815848 [2,0,0,0,0,0|2,0,0]=4 199 B9R0.6 C#CCC(=O)[C@H](O)C(C)C 1458a_100000691806_100000184674 [1,1,0,0,0,0|2,0,0]=4 200 B9R0.6 C=CCC(=O)[C@H](O)C(C)C 1458a_100000691806_100000210623 [1,1,0,0,0,0|2,0,0]=4 201 B9R0.6 CC(C)C(C)C(=O)CCO 1458a_100000755409_100000211926 [1,1,0,0,0,0|2,0,0]=4 202 B9R0.6 CC(C)[C@@H](O)C(=O)CC#N 1458a_100000691806_100011214920 [1,1,0,0,0,0|2,0,0]=4 203 B9R0.6 CC(C)[C@@H](O)C(=O)CCF 1458a_100000691806_100011217306 [1,1,0,0,0,0|2,0,0]=4 204 B9R0.6 CC(C)[C@@H](O)C(=O)CCO 1458a_100000691806_100000211926 [1,1,0,0,0,0|1,0,0]=3 205 B9R0.6 CCCC(=O)[C@H](O)C(C)C 1458a_100000691806_100000210303 [1,1,0,0,0,0|2,0,0]=4 206 B9R0.6 CCNC(=O)[C@H](O)C(C)C 240690a_100015525214_100000691806 [1,1,0,0,0,0|2,0,0]=4 207 B9R0.25 CC(C)(C)[C@H](O)C(=O)CF 1458a_100009816492_100015361967 [1,1,0,0,0,0|2,0,0]=4 208 B9R0.25 CCC(=O)[C@@H](O)C(C)(C)C 1458a_100009816492_100000210202 [1,1,0,0,0,0|2,0,0]=4 209 B9R0.79 CC(C)C(=O)[C@H](O)C(C)C 1458a_100000691806_100000210206 [1,1,0,0,0,0|2,0,0]=4 210 B9R0.8 CCC(=O)C(C)NCCO 2230a_100016997473_100000742827 [1,1,0,0,0,0|2,0,0]=4 211 B9R0.8 CCC(=O)C(C)SCCO 62a_100000211926_100000742827 [1,1,0,0,0,0|2,0,0]=4 212 B9R0.8 CCC(=O)C(C)SCCO 62a_100000742827_100000211926 [1,1,0,0,0,0|2,0,0]=4 213 B9R0.8 CCC(=O)C(O)CCSC 1458a_100000685904_100000210202 [1,1,0,0,0,0|1,1,0]=4 214 B9R0.8 CCCCC(C)C(=O)CO 1458a_100000210174_200011215066 [1,1,0,0,0,0|2,0,0]=4 215 B9R0.8 CCCCC(O)C(=O)CC 1458a_100000720857_100000210202 [1,1,0,0,0,0|2,0,0]=4 216 B9R0.8 CCCCC(O)C(=O)CF 1458a_100000720857_100015361967 [1,1,0,0,0,0|2,0,0]=4 217 B9R0.8 CN(CCCO)C(=O)CO 240690a_100000213112_100000210174 [1,1,0,0,0,0|2,0,0]=4 218 B9R0.8 CN(CCCO)C(=O)CO 527a_100000213112_100000210174 [1,1,0,0,0,0|2,0,0]=4 219 B9R0.8 COCCN(C)C(=O)CO 240690a_100000743101_100000210174 [1,1,0,0,0,0|2,0,0]=4 220 B9R0.8 COCCN(C)C(=O)CO 527a_100000743101_100000210174 [1,1,0,0,0,0|2,0,0]=4 221 B9R0.8 CSCCC(O)C(=O)CF 1458a_100000685904_100015361967 [1,1,0,0,0,0|1,1,0]=4 222 B9R0.12 CCCC(CC)C(=O)CO 1458a_100000210174_100011219200 [1,1,0,0,0,0|2,0,0]=4 223 B9R0.12 CCN(CCO)C(=O)CO 240690a_100000210973_100000210174 [1,1,0,0,0,0|2,0,0]=4 224 B9R0.12 CCN(CCO)C(=O)CO 527a_100000210973_100000210174 [1,1,0,0,0,0|2,0,0]=4 225 B9R0.23 CC(C)CC(C)C(=O)CO 1458a_100000210174_100000731052 [1,1,0,0,0,0|2,0,0]=4 226 B9R0.23 CC(C)C[C@H](O)C(=O)CF 1458a_100012027011_100015361967 [1,1,0,0,0,0|2,0,0]=4 227 B9R0.23 CC(O)CN(C)C(=O)CO 240690a_100000227577_100000210174 [1,1,0,0,0,0|2,0,0]=4 228 B9R0.23 CC(O)CN(C)C(=O)CO 527a_100000227577_100000210174 [1,1,0,0,0,0|2,0,0]=4 229 B9R0.23 CCC(=O)[C@@H](O)CC(C)C 1458a_100012027011_100000210202 [1,1,0,0,0,0|2,0,0]=4 230 B9R0.35 C#CCC(=O)C(C)CCO 1458a_100011220946_100009893172 [1,1,0,0,0,0|2,0,0]=4 231 B9R0.35 C#CCC(=O)[C@@H](O)CCC 1458a_100009822183_100000184674 [1,1,0,0,0,0|2,0,0]=4 232 B9R0.35 C=CCC(=O)C(C)CCO 1458a_100000210193_100009893172 [1,1,0,0,0,0|2,0,0]=4 233 B9R0.35 C=CCC(=O)[C@@H](O)CCC 1458a_100009822183_100000210623 [1,1,0,0,0,0|2,0,0]=4 234 B9R0.35 CC(CCO)C(=O)CC#N 1458a_100051588842_100009893172 [1,1,0,0,0,0|2,0,0]=4 235 B9R0.35 CC(CCO)C(=O)CCO 1458a_100011216618_100009893172 [1,1,0,0,0,0|1,0,0]=3 236 B9R0.35 CCCC(=O)C(C)CCO 1458a_100000211992_100009893172 [1,1,0,0,0,0|2,0,0]=4 237 B9R0.35 CCCC(=O)[C@@H](O)CCC 1458a_100009822183_100000210303 [1,1,0,0,0,0|2,0,0]=4 238 B9R0.35 CCCC(C)C(=O)CCO 1458a_100000210906_100000211926 [1,1,0,0,0,0|2,0,0]=4 239 B9R0.35 CCCC(C)C(=O)CCO 1458a_100011216618_100000766640 [1,1,0,0,0,0|2,0,0]=4 240 B9R0.35 CCCC(C)C(=O)COC 1458a_100000210968_100000766640 [1,1,0,0,0,0|2,0,0]=4 241 B9R0.35 CCC[C@H](O)C(=O)CC#N 1458a_100009822183_100011214920 [1,1,0,0,0,0|2,0,0]=4 242 B9R0.35 CCC[C@H](O)C(=O)CCF 1458a_100009822183_100011217306 [1,1,0,0,0,0|2,0,0]=4 243 B9R0.35 CCC[C@H](O)C(=O)CCO 1458a_100009822183_100000211926 [1,1,0,0,0,0|1,0,0]=3 244 B9R0.35 CCC[C@H](O)C(=O)NCC 240690a_100015525214_100009822183 [1,1,0,0,0,0|2,0,0]=4 245 B9R0.35 CN(CCO)C(=O)CCO 240690a_100000210263_100011216618 [1,1,0,0,0,0|2,0,0]=4 246 B9R0.35 COCC(=O)C(C)CCO 1458a_100000210968_100009893172 [1,1,0,0,0,0|1,0,0]=3 247 B9R0.35 COCC(=O)N(C)CCO 240690a_100000210263_100000210968 [1,1,0,0,0,0|2,0,0]=4 248 B9R0.35 COCC(=O)N(C)CCO 527a_100000210263_100000210968 [1,1,0,0,0,0|2,0,0]=4 249 B9R0.35 CSCC(=O)C(C)CCO 1458a_100000184570_100009893172 [1,1,0,0,0,0|1,1,0]=4 250 B9R0.22 CC(C)(CO)NC(=O)CO 240690a_100000210608_100000210174 [1,1,0,0,0,0|2,0,0]=4 251 B9R0.22 CC(C)(CO)NC(=O)CO 527a_100020618417_100000210174 [1,1,0,0,0,0|2,0,0]=4 252 B9R0.22 CCC(=O)CC(C)(O)CC 1458a_200011219800_100000210202 [1,1,0,0,0,0|2,0,0]=4 253 B9R0.22 CCC(C)(O)CC(=O)CF 1458a_200011219800_100015361967 [1,1,0,0,0,0|2,0,0]=4 254 B9R0.26 C=C[C@@H](CO)NC(=O)CO 240690a_100016989147_100000210174 [1,1,0,0,0,0|2,0,0]=4 255 B9R0.26 C=C[C@@H](CO)NC(=O)CO 527a_100016989147_100000210174 [1,1,0,0,0,0|2,0,0]=4 256 B9R0.26 CCC(=O)NC(CO)CO 240690a_100000759517_100000210414 [1,1,0,0,0,0|2,0,0]=4 257 B9R0.26 CCC(=O)NC(CO)CO 527a_100000759517_100000210414 [1,1,0,0,0,0|2,0,0]=4 258 B9R0.26 CCC(CC)CC(=O)CO 1458a_100000210174_100011215472 [1,1,0,0,0,0|2,0,0]=4 259 B9R0.26 CC[C@@H](CO)NC(=O)CO 240690a_100000709445_100000210174 [1,1,0,0,0,0|2,0,0]=4 260 B9R0.26 CC[C@@H](CO)NC(=O)CO 527a_100000709445_100000210174 [1,1,0,0,0,0|2,0,0]=4 261 B9R0.26 COC(CC(=O)CO)OC 1458a_100000210174_100000751394 [1,1,0,0,0,0|2,0,0]=4 262 B9R0.26 O=C(CO)NC(CO)CO 240690a_100000759517_100000210174 [1,1,0,0,0,0|1,0,0]=3 263 B9R0.26 O=C(CO)NC(CO)CO 527a_100000759517_100000210174 [1,1,0,0,0,0|1,0,0]=3 264 B9R0.34 C#CCC(=O)CC(O)CC 1458a_100011220946_100011218378 [1,1,0,0,0,0|2,0,0]=4 265 B9R0.34 C#CCC(=O)CC(O)CC 1458a_100011667805_100000184674 [1,1,0,0,0,0|2,0,0]=4 266 B9R0.34 C#CCC(=O)C[C@@H](C)CO 1458a_100011220946_100000059175 [1,1,0,0,0,0|2,0,0]=4 267 B9R0.34 C=CCC(=O)CC(O)CC 1458a_100000210193_100011218378 [1,1,0,0,0,0|2,0,0]=4 268 B9R0.34 C=CCC(=O)CC(O)CC 1458a_100011667805_100000210623 [1,1,0,0,0,0|2,0,0]=4 269 B9R0.34 C=CCC(=O)C[C@@H](C)CO 1458a_100000210193_100000059175 [1,1,0,0,0,0|2,0,0]=4 270 B9R0.34 CCC(C)CC(=O)CCO 1458a_100000708755_100000211926 [1,1,0,0,0,0|2,0,0]=4 271 B9R0.34 CCC(C)CC(=O)CCO 1458a_100011216618_100000748023 [1,1,0,0,0,0|2,0,0]=4 272 B9R0.34 CCC(C)CC(=O)COC 1458a_100000210968_100000748023 [1,1,0,0,0,0|2,0,0]=4 273 B9R0.34 CCC(O)CC(=O)CC#N 1458a_100011667805_100011214920 [1,1,0,0,0,0|2,0,0]=4 274 B9R0.34 CCC(O)CC(=O)CC#N 1458a_100051588842_100011218378 [1,1,0,0,0,0|2,0,0]=4 275 B9R0.34 CCC(O)CC(=O)CCF 1458a_100011667805_100011217306 [1,1,0,0,0,0|2,0,0]=4 276 B9R0.34 CCC(O)CC(=O)CCO 1458a_100011216618_100011218378 [1,1,0,0,0,0|1,0,0]=3 277 B9R0.34 CCC(O)CC(=O)CCO 1458a_100011667805_100000211926 [1,1,0,0,0,0|1,0,0]=3 278 B9R0.34 CCC(O)CC(=O)COC 1458a_100000210968_100011218378 [1,1,0,0,0,0|1,0,0]=3 279 B9R0.34 CCC(O)CC(=O)CSC 1458a_100000184570_100011218378 [1,1,0,0,0,0|1,1,0]=4 280 B9R0.34 CCCC(=O)CC(O)CC 1458a_100000211992_100011218378 [1,1,0,0,0,0|2,0,0]=4 281 B9R0.34 CCCC(=O)CC(O)CC 1458a_100011667805_100000210303 [1,1,0,0,0,0|2,0,0]=4 282 B9R0.34 CCCC(=O)C[C@@H](C)CO 1458a_100000211992_100000059175 [1,1,0,0,0,0|2,0,0]=4 283 B9R0.34 CCCC(C)CC(=O)CO 1458a_100000210174_100011216630 [1,1,0,0,0,0|2,0,0]=4 284 B9R0.34 CCNC(=O)CC(O)CC 240690a_100015525214_100011667805 [1,1,0,0,0,0|2,0,0]=4 285 B9R0.34 CC[C@H](C)CC(=O)CCO 1458a_100011216618_100009816398 [1,1,0,0,0,0|2,0,0]=4 286 B9R0.34 CC[C@H](C)CC(=O)COC 1458a_100000210968_100009816398 [1,1,0,0,0,0|2,0,0]=4 287 B9R0.34 CN(CCO)CC(O)CO 2230a_100000210263_100011219619 [1,1,0,0,0,0|2,0,0]=4 288 B9R0.34 CN(CCO)CC(O)CO 2230a_100011216503_100000211926 [1,1,0,0,0,0|2,0,0]=4 289 B9R0.34 CN(CCO)CC(O)CO 269982a_100011216503_100000211926 [1,1,0,0,0,0|2,0,0]=4 290 B9R0.34 CN(CCO)C[C@@H](O)CO 2230a_100000210263_100009815848 [1,1,0,0,0,0|2,0,0]=4 291 B9R0.34 COCC(=O)C[C@@H](C)CO 1458a_100000210968_100000059175 [1,1,0,0,0,0|1,0,0]=3 292 B9R0.34 COCC(=O)N[C@H](C)CO 240690a_100000737577_100000210968 [1,1,0,0,0,0|2,0,0]=4 293 B9R0.34 COCC(=O)N[C@H](C)CO 527a_100000737577_100000210968 [1,1,0,0,0,0|2,0,0]=4 294 B9R0.34 COCN(C)CC(O)CO 2230a_100011216503_100000766300 [1,1,0,0,0,0|2,0,0]=4 295 B9R0.34 COCN(C)CC(O)CO 269982a_100011216503_100000766300 [1,1,0,0,0,0|2,0,0]=4 296 B9R0.34 COC[C@@H](C)NC(=O)CO 240690a_100000764878_100000210174 [1,1,0,0,0,0|2,0,0]=4 297 B9R0.34 COC[C@@H](C)NC(=O)CO 527a_100000764878_100000210174 [1,1,0,0,0,0|2,0,0]=4 298 B9R0.34 COC[C@H](O)CC(=O)OC 34a_100138415774_100000754131 [1,1,0,0,0,0|2,0,0]=4 299 B9R0.34 CSCC(=O)C[C@@H](C)CO 1458a_100000184570_100000059175 [1,1,0,0,0,0|1,1,0]=4 300 B9R0.34 C[C@@H](CO)CC(=O)CC#N 1458a_100051588842_100000059175 [1,1,0,0,0,0|2,0,0]=4 301 B9R0.34 C[C@@H](CO)CC(=O)CCO 1458a_100011216618_100000059175 [1,1,0,0,0,0|1,0,0]=3 302 B9R0.34 C[C@H](CCO)NC(=O)CO 240690a_100000706166_100000210174 [1,1,0,0,0,0|2,0,0]=4 303 B9R0.34 C[C@H](CCO)NC(=O)CO 527a_100000706166_100000210174 [1,1,0,0,0,0|2,0,0]=4 304 B9R0.34 C[C@H](CO)NC(=O)CCO 240690a_100000737577_100011216618 [1,1,0,0,0,0|2,0,0]=4 305 B9R0.34 O=C(CO)CC(=O)NCO 1458a_100000210174_100000185155 [1,1,0,0,0,0|0,0,2]=4 306 B9R0.42 CC(C)C(=O)C[C@@H](C)CO 1458a_100000210198_100000059175 [1,1,0,0,0,0|2,0,0]=4 307 B9R0.42 CC(F)C(=O)C[C@@H](C)CO 1458a_100000062450_100000059175 [1,1,0,0,0,0|2,0,0]=4 308 B9R0.42 CCC(C)CC(=O)C(O)O 1458a_100000233687_100000748023 [1,1,0,0,0,0|2,0,0]=4 309 B9R0.42 CCC(C)CC(=O)[C@@H](C)O 1458a_100000717761_100000748023 [1,1,0,0,0,0|2,0,0]=4 310 B9R0.42 CCC(C)CC(=O)[C@H](C)O 1458a_217856618621_100000748023 [1,1,0,0,0,0|2,0,0]=4 311 B9R0.42 CCC(O)CC(=O)C(C)C 1458a_100000210198_100011218378 [1,1,0,0,0,0|2,0,0]=4 312 B9R0.42 CCC(O)CC(=O)C(C)C 1458a_100011667805_100000210206 [1,1,0,0,0,0|2,0,0]=4 313 B9R0.42 CCC(O)CC(=O)C(C)F 1458a_100000062450_100011218378 [1,1,0,0,0,0|2,0,0]=4 314 B9R0.42 CCC(O)CC(=O)C(O)O 1458a_100000233687_100011218378 [1,1,0,0,0,0|1,0,0]=3 315 B9R0.42 CCC(O)CC(=O)[C@@H](C)O 1458a_100000717761_100011218378 [1,1,0,0,0,0|1,0,0]=3 316 B9R0.42 CCC(O)CC(=O)[C@H](C)O 1458a_217856618621_100011218378 [1,1,0,0,0,0|1,0,0]=3 317 B9R0.42 CC[C@H](C)CC(=O)C(O)O 1458a_100000233687_100009816398 [1,1,0,0,0,0|2,0,0]=4 318 B9R0.42 CC[C@H](C)CC(=O)[C@@H](C)O 1458a_100000717761_100009816398 [1,1,0,0,0,0|2,0,0]=4 319 B9R0.42 CC[C@H](C)CC(=O)[C@H](C)O 1458a_217856618621_100009816398 [1,1,0,0,0,0|2,0,0]=4 320 B9R0.42 C[C@@H](CO)CC(=O)C(O)O 1458a_100000233687_100000059175 [1,1,0,0,0,0|1,0,0]=3 321 B9R0.42 C[C@@H](CO)CC(=O)[C@@H](C)O 1458a_100000717761_100000059175 [1,1,0,0,0,0|1,0,0]=3 322 B9R0.42 C[C@@H](CO)CC(=O)[C@H](C)O 1458a_217856618621_100000059175 [1,1,0,0,0,0|1,0,0]=3 323 B9R0.42 C[C@H](CO)NC(=O)C(O)O 240690a_100000737577_100000233687 [1,1,0,0,0,0|2,0,0]=4 324 B9R0.42 C[C@H](CO)NC(=O)[C@@H](C)O 240690a_100000737577_100000717761 [1,1,0,0,0,0|2,0,0]=4 325 B9R0.42 C[C@H](CO)NC(=O)[C@H](C)O 240690a_100000737577_217856618621 [1,1,0,0,0,0|2,0,0]=4 326 B11R0.43 CN(CC(O)CO)C(=O)CCO 240690a_100011216503_100011216618 [0,1,0,0,0,1|2,0,0]=4 327 B11R0.43 COCC(=O)N(C)CC(O)CO 240690a_100011216503_100000210968 [0,1,0,0,0,1|2,0,0]=4 328 B11R0.43 COCC(=O)N(C)CC(O)CO 527a_100011216503_100000210968 [0,1,0,0,0,1|2,0,0]=4 329 B11R0.65 CCC(=O)C(C)NC(CO)CO 2230a_100000759517_100000742827 [0,1,0,0,0,1|2,0,0]=4 330 B11R0.66 CCC(=O)C(C)C(=O)C(O)CO 1458a_100011215603_100000742827 [0,1,0,0,0,1|2,0,0]=4 331 B11R0.88 CC[C@H](C)[C@@H](CO)NC(=O)CO 240690a_100011827617_100000210174 [0,1,0,0,0,1|2,0,0]=4 332 B11R0.88 CC[C@H](C)[C@@H](CO)NC(=O)CO 527a_100011827617_100000210174 [0,1,0,0,0,1|2,0,0]=4 333 B11R0.92 CN(CC(O)CO)C(=O)C(O)O 240690a_100011216503_100000233687 [0,1,0,0,0,1|2,0,0]=4 334 B11R0.92 C[C@@H](O)C(=O)N(C)CC(O)CO 240690a_100011216503_100000717761 [0,1,0,0,0,1|2,0,0]=4 335 B11R0.92 C[C@H](O)C(=O)N(C)CC(O)CO 240690a_100011216503_217856618621 [0,1,0,0,0,1|2,0,0]=4 336 B11R0.187 COCC(O)CN(C)C(=O)CO 240690a_100000739405_100000210174 [0,1,0,0,0,1|2,0,0]=4 337 B11R0.187 COCC(O)CN(C)C(=O)CO 527a_100000739405_100000210174 [0,1,0,0,0,1|2,0,0]=4 338 B11R0.187 O=C(CC(=O)C(O)CO)NCO 1458a_100011215603_100000185155 [0,1,0,0,0,1|0,0,2]=4 339 B11R0.63 C=C(C)CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000748629 [0,2,0,0,0,0|1,0,0]=3 340 B11R0.63 C=C(F)CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100009893438 [0,2,0,0,0,0|1,0,0]=3 341 B11R0.63 CC(C)CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210624 [0,2,0,0,0,0|1,0,0]=3 342 B11R0.63 CC(C)NC(=O)[C@H](O)[C@H](O)CO 240690a_100138425928_100015448053 [0,2,0,0,0,0|1,0,0]=3 343 B11R0.63 CC(O)CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100011218427 [0,2,0,0,0,0|0,0,0]=2 344 B11R0.63 NC(=O)CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000187820 [0,2,0,0,0,0|0,0,1]=3 345 B11R0.63 O=C(CC(F)F)[C@H](O)[C@H](O)CO 1458a_100015448053_100011934356 [0,2,0,0,0,0|1,0,0]=3 346 B11R0.63 O=C(C[N+](=O)[O-])[C@H](O)[C@H](O)CO 1458a_100015448053_100000761209 [0,2,0,0,0,0|0,0,1]=3 347 B11R0.63 O=C([O-])CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100020667443 [0,2,0,0,0,0|0,0,1]=3 348 B11R0.73 C#CCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000753159 [0,2,0,0,0,0|1,0,0]=3 349 B11R0.73 C#CCNC(=O)[C@H](O)[C@H](O)CO 240690a_100000212058_100015448053 [0,2,0,0,0,0|1,0,0]=3 350 B11R0.73 C/C=C/CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100102629194 [0,2,0,0,0,0|1,0,0]=3 351 B11R0.73 C=CCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000754431 [0,2,0,0,0,0|1,0,0]=3 352 B11R0.73 C=CCNC(=O)[C@H](O)[C@H](O)CO 240690a_100020586998_100015448053 [0,2,0,0,0,0|1,0,0]=3 353 B11R0.73 CC#CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000748600 [0,2,0,0,0,0|1,0,0]=3 354 B11R0.73 CC=CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000070051 [0,2,0,0,0,0|1,0,0]=3 355 B11R0.73 CCCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210211 [0,2,0,0,0,0|1,0,0]=3 356 B11R0.73 CCCNC(=O)[C@H](O)[C@H](O)CO 240690a_100020643023_100015448053 [0,2,0,0,0,0|1,0,0]=3 357 B11R0.73 COCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000233755 [0,2,0,0,0,0|0,0,0]=2 358 B11R0.73 CSCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000751147 [0,2,0,0,0,0|0,1,0]=3 359 B11R0.73 N#CCCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100011215226 [0,2,0,0,0,0|1,0,0]=3 360 B11R0.73 O=C(CCCF)[C@H](O)[C@H](O)CO 1458a_100015448053_100011934791 [0,2,0,0,0,0|1,0,0]=3 361 B11R0.73 O=C(CCCO)[C@H](O)[C@H](O)CO 1458a_100015448053_100011215043 [0,2,0,0,0,0|0,0,0]=2 362 B11R0.73 O=C(NCCF)[C@H](O)[C@H](O)CO 240690a_100000724931_100015448053 [0,2,0,0,0,0|1,0,0]=3 363 B11R0.64 O=C([C@H](O)[C@H](O)CO)C(F)(F)F 1458a_100015448053_200000243211 [0,2,0,0,0,0|1,0,0]=3 364 B9R1.11 CCC(=O)C1CCOC1 1458a_100000210414_100000690089 [1,0,0,1,0,0|2,0,0]=4 365 B9R1.11 CCC(=O)C1CCOC1 1458a_100011219752_100000210202 [1,0,0,1,0,0|2,0,0]=4 366 B9R1.11 CCC(=O)[C@@H]1CCCO1 1458a_100000686382_100000210202 [1,0,0,1,0,0|2,0,0]=4 367 B9R1.11 O=C(CF)C1CCOC1 1458a_100011219752_100015361967 [1,0,0,1,0,0|2,0,0]=4 368 B9R1.11 O=C(CF)[C@@H]1CCCO1 1458a_100000686382_100015361967 [1,0,0,1,0,0|2,0,0]=4 369 B9R1.11 O=C(CO)C1CCCC1 1458a_100000210174_100000179811 [1,0,0,1,0,0|2,0,0]=4 370 B9R1.11 O=C(CO)C1CCOC1 1458a_100000210174_100000690089 [1,0,0,1,0,0|1,0,0]=3 371 B9R1.82 CCC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_100000210202 [1,0,0,1,0,0|2,0,0]=4 372 B9R1.82 O=C(CF)[C@H]1C[C@H](C1)O 1458a_100015266633_100015361967 [1,0,0,1,0,0|2,0,0]=4 373 B9R1.82 O=C(CO)N1CC(C1)O 240690a_100000749847_100000210174 [1,0,0,1,0,0|2,0,0]=4 374 B9R1.82 O=C(CO)N1CC(C1)O 527a_100000749847_100000210174 [1,0,0,1,0,0|2,0,0]=4 375 B9R1.186 CCC(=O)C1(CCC1)O 1458a_100000242746_100000210202 [1,0,0,1,0,0|2,0,0]=4 376 B9R1.186 O=C(CF)C1(CCC1)O 1458a_100000242746_100015361967 [1,0,0,1,0,0|2,0,0]=4 377 B9R1.79 CCC(=O)CC1CCO1 1458a_100000210414_100000103362 [1,0,0,1,0,0|2,0,0]=4 378 B9R1.79 CCC(=O)CC1COC1 1458a_100000210414_100010264016 [1,0,0,1,0,0|2,0,0]=4 379 B9R1.79 CCC(=O)CC1COC1 1458a_100000687760_100000210202 [1,0,0,1,0,0|2,0,0]=4 380 B9R1.79 O=C(CF)CC1COC1 1458a_100000687760_100015361967 [1,0,0,1,0,0|2,0,0]=4 381 B9R1.79 O=C(CO)CC1CCC1 1458a_100000210174_100000763275 [1,0,0,1,0,0|2,0,0]=4 382 B9R1.79 O=C(CO)CC1CCO1 1458a_100000210174_100000103362 [1,0,0,1,0,0|1,0,0]=3 383 B9R1.79 O=C(CO)CC1COC1 1458a_100000210174_100010264016 [1,0,0,1,0,0|1,0,0]=3 384 B9R1.79 O=C(CO)NC1COC1 240690a_100016991112_100000210174 [1,0,0,1,0,0|2,0,0]=4 385 B9R1.79 O=C(CO)NC1COC1 527a_100016991112_100000210174 [1,0,0,1,0,0|2,0,0]=4 386 B9R1.113 CC1(CO1)CC(=O)CO 1458a_100000210174_100000760498 [1,0,0,1,0,0|1,0,0]=3 387 B9R1.113 CCC(=O)CC1(CO1)C 1458a_100000210414_100000760498 [1,0,0,1,0,0|2,0,0]=4 388 B11R1.226 O=C(CO)N1C[C@H]([C@H](C1)O)O 240690a_100015207562_100000210174 [0,0,0,1,0,1|2,0,0]=4 389 B11R1.226 O=C(CO)N1C[C@H]([C@H](C1)O)O 527a_100015207562_100000210174 [0,0,0,1,0,1|2,0,0]=4 390 B11R1.228 CCC(=O)N[C@H]1COC[C@@H]1O 11a_100015191717_100000210414 [0,0,0,1,0,1|2,0,0]=4 391 B11R1.228 CCC(=O)N[C@H]1COC[C@@H]1O 240690a_100015191717_100000210414 [0,0,0,1,0,1|2,0,0]=4 392 B11R1.228 CCC(=O)N[C@H]1COC[C@@H]1O 527a_100015191717_100000210414 [0,0,0,1,0,1|2,0,0]=4 393 B11R1.228 O=C(CO)N[C@H]1CCC[C@@H]1O 240690a_100000748460_100000210174 [0,0,0,1,0,1|2,0,0]=4 394 B11R1.228 O=C(CO)N[C@H]1COC[C@@H]1O 240690a_100015191717_100000210174 [0,0,0,1,0,1|1,0,0]=3 395 B11R1.228 O=C(CO)N[C@H]1COC[C@@H]1O 527a_100015191717_100000210174 [0,0,0,1,0,1|1,0,0]=3 396 B9R0.24 C=CC(=O)NC[C@H](O)CO 240690a_100020644852_200121576911 [1,0,0,0,0,1|1,0,1]=4 397 B9R0.24 CC(CO)CNC(=O)CO 240690a_100000744482_100000210174 [1,0,0,0,0,1|1,0,0]=3 398 B9R0.24 CC(CO)CNC(=O)CO 527a_100000744482_100000210174 [1,0,0,0,0,1|1,0,0]=3 399 B9R0.24 CC(CO)NC[C@H](O)CO 2230a_100020644852_100012180447 [1,0,0,0,0,1|1,0,1]=4 400 B9R0.24 CC(CO)SCC(O)CO 62a_100012180447_100011219619 [1,0,0,0,0,1|1,0,1]=4 401 B9R0.24 CC(CO)SC[C@@H](O)CO 62a_100012180447_100009815848 [1,0,0,0,0,1|1,0,1]=4 402 B9R0.24 CCC(=O)COC(C)CO 34a_100000725409_100012180447 [1,0,0,0,0,1|2,0,0]=4 403 B9R0.24 CCC(=O)CSC(C)CO 62a_100012180447_100000747405 [1,0,0,0,0,1|2,0,0]=4 404 B9R0.24 CCC(=O)CS[C@H](C)CO 62a_100000747405_100016084084 [1,0,0,0,0,1|2,0,0]=4 405 B9R0.24 CCC(=O)CS[C@H](C)CO 62a_100016084084_100000747405 [1,0,0,0,0,1|2,0,0]=4 406 B9R0.24 CCC(=O)NCC(C)CO 240690a_100000744482_100000210414 [1,0,0,0,0,1|2,0,0]=4 407 B9R0.24 CCC(=O)NCC(C)CO 527a_100000744482_100000210414 [1,0,0,0,0,1|2,0,0]=4 408 B9R0.24 CCC(=O)NCC(O)CC 11a_100011218483_100000210414 [1,0,0,0,0,1|2,0,0]=4 409 B9R0.24 CCC(=O)NCC(O)CC 240690a_100011218483_100000210414 [1,0,0,0,0,1|2,0,0]=4 410 B9R0.24 CCC(=O)NCC(O)CC 527a_100011218483_100000210414 [1,0,0,0,0,1|2,0,0]=4 411 B9R0.24 CCC(=O)NC[C@@H](F)CO 240690a_100015665980_100000210414 [1,0,0,0,0,1|2,0,0]=4 412 B9R0.24 CCC(=O)NC[C@@H](F)CO 527a_100015665980_100000210414 [1,0,0,0,0,1|2,0,0]=4 413 B9R0.24 CCC(=O)NC[C@H](O)CO 240690a_100020644852_100000210414 [1,0,0,0,0,1|1,0,0]=3 414 B9R0.24 CCC(=O)NC[C@H](O)CO 527a_100020644852_100000210414 [1,0,0,0,0,1|1,0,0]=3 415 B9R0.24 CCC(C)CNC(=O)CO 240690a_100020588543_100000210174 [1,0,0,0,0,1|2,0,0]=4 416 B9R0.24 CCC(C)CNC(=O)CO 527a_100020588543_100000210174 [1,0,0,0,0,1|2,0,0]=4 417 B9R0.24 CCC(O)CNC(=O)CO 240690a_100011218483_100000210174 [1,0,0,0,0,1|1,0,0]=3 418 B9R0.24 CCC(O)CNC(=O)CO 527a_100011218483_100000210174 [1,0,0,0,0,1|1,0,0]=3 419 B9R0.24 CNC(=O)NC[C@H](O)CO 2708a_100102657272_100020644852 [1,0,0,0,0,1|2,0,0]=4 420 B9R0.24 CNC(=O)NC[C@H](O)CO 273464a_100020644852_100102657272 [1,0,0,0,0,1|2,0,0]=4 421 B9R0.24 CNC(=O)NC[C@H](O)CO 273464a_100102657272_100020644852 [1,0,0,0,0,1|2,0,0]=4 422 B9R0.24 C[C@H](CO)NCC(O)CO 2230a_100000737577_100011219619 [1,0,0,0,0,1|1,0,1]=4 423 B9R0.24 C[C@H](CO)NC[C@@H](O)CO 2230a_100000737577_100009815848 [1,0,0,0,0,1|1,0,1]=4 424 B9R0.24 C[C@H](CO)SCC(O)CO 62a_100011219619_100016084084 [1,0,0,0,0,1|1,0,1]=4 425 B9R0.24 C[C@H](CO)SCC(O)CO 62a_100016084084_100011219619 [1,0,0,0,0,1|1,0,1]=4 426 B9R0.24 C[C@H](CO)SC[C@@H](O)CO 62a_100009815848_100016084084 [1,0,0,0,0,1|1,0,1]=4 427 B9R0.24 C[C@H](CO)SC[C@@H](O)CO 62a_100016084084_100009815848 [1,0,0,0,0,1|1,0,1]=4 428 B9R0.24 O=C(CO)NC[C@@H](F)CO 240690a_100015665980_100000210174 [1,0,0,0,0,1|1,0,0]=3 429 B9R0.24 O=C(CO)NC[C@@H](F)CO 527a_100015665980_100000210174 [1,0,0,0,0,1|1,0,0]=3 430 B9R0.24 O=C(CO)NC[C@H](O)CO 240690a_100020644852_100000210174 [1,0,0,0,0,1|0,0,0]=2 431 B9R0.24 O=C(CO)NC[C@H](O)CO 527a_100020644852_100000210174 [1,0,0,0,0,1|0,0,0]=2 432 B11R0.120 CCC(=O)C(C)NC[C@H](O)CO 2230a_100020644852_100000742827 [0,0,0,0,0,2|2,0,0]=4 433 B11R0.120 CCC(=O)C(C)SCC(O)CO 62a_100000742827_100011219619 [0,0,0,0,0,2|2,0,0]=4 434 B11R0.120 CCC(=O)C(C)SCC(O)CO 62a_100011219619_100000742827 [0,0,0,0,0,2|2,0,0]=4 435 B11R0.120 CCC(=O)C(C)SC[C@@H](O)CO 62a_100000742827_100009815848 [0,0,0,0,0,2|2,0,0]=4 436 B11R0.120 CCC(=O)C(C)SC[C@@H](O)CO 62a_100009815848_100000742827 [0,0,0,0,0,2|2,0,0]=4