0 B7R0.10 CC(CO)N(C)CF 269982a_100000693034_100015361967 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.10 CCC(=O)C(O)CC 1458a_100011196387_100000210202 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.10 CCC(O)C(=O)CF 1458a_100011196387_100015361967 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.10 CCN(C)C(C)CO 2230a_100000225621_100012180447 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.10 CCN(C)C(C)CO 2230a_100000693034_100000210202 [0,0,0,0,0,0|4,0,0]=4 7 B7R0.10 CCN(C)C(C)CO 2230a_100000731049_200000210301 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.10 CCN(C)C(C)CO 269982a_100000693034_100000204670 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.10 CCN(C)C(C)CO 269982a_100000731049_200000210301 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.10 CCN(C)[C@H](C)CO 269982a_100000225621_100016084084 [0,0,0,0,0,0|4,0,0]=4 11 B7R0.10 CCN([13CH3])C(C)CO 2230a_100000731049_200025704644 [0,0,0,0,0,0|4,0,0]=4 12 B7R0.10 CCN([13CH3])C(C)CO 269982a_100000731049_200025704644 [0,0,0,0,0,0|4,0,0]=4 13 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [0,0,0,0,0,0|2,0,2]=4 14 B7R0.10 O=C(CF)C(O)CO 1458a_100011215603_100015361967 [0,0,0,0,0,0|1,0,2]=3 15 B6R0.1 CC(CCO)S[13CH3] 62a_100009893172_200025704644 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.1 CC(CCO)S[13CH3] 62a_200025704644_100009893172 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.1 CC(CO)CN[13CH3] 34a_100000744482_200025704644 [1,0,0,0,0,0|3,0,0]=4 18 B6R0.1 CC(CO)SCF 62a_100012180447_100015361967 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.1 CCC(O)CNC 2230a_100011218483_200000210301 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.1 CCC(O)CNC 2230a_106832991635_100011218378 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.1 CCC(O)CNC 34a_100102657272_100011218378 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.1 CCC(O)CNC 7a_106832991635_100011218378 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.1 CCC(O)CN[13CH3] 2230a_100011218483_200025704644 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.1 CCC(O)COC 34a_100138415774_100011218378 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.1 CCC(O)CSC 62a_100011218378_200000210301 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.1 CCC(O)CSC 62a_200000210301_100011218378 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.1 CCC(O)CS[13CH3] 62a_100011218378_200025704644 [1,0,0,0,0,0|3,0,0]=4 30 B6R0.1 CCC(O)CS[13CH3] 62a_200025704644_100011218378 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,0,0,0,0,0|1,0,2]=4 32 B6R0.1 CCN(C)CCO 2230a_100000210263_100000210202 [1,0,0,0,0,0|3,0,0]=4 33 B6R0.1 CCN(C)CCO 2230a_100000210973_200000210301 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.1 CCN(C)CCO 2230a_100000225621_100000211926 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.1 CCN(C)CCO 269982a_100000210263_100000204670 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.1 CCN(C)CCO 269982a_100000210973_200000210301 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.1 CCN(C)CCO 269982a_100000225621_100000211926 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.1 CCN([13CH3])CCO 2230a_100000210973_200025704644 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.1 CCN([13CH3])CCO 269982a_100000210973_200025704644 [1,0,0,0,0,0|3,0,0]=4 40 B6R0.1 CCNC(C)CO 2230a_100015525214_100012180447 [1,0,0,0,0,0|3,0,0]=4 41 B6R0.1 CCN[C@H](C)CO 2230a_100000737577_100000210202 [1,0,0,0,0,0|3,0,0]=4 42 B6R0.1 CCOC(C)CO 34a_100121572206_100012180447 [1,0,0,0,0,0|3,0,0]=4 43 B6R0.1 CCSC(C)CO 62a_100012180447_100000210202 [1,0,0,0,0,0|3,0,0]=4 44 B6R0.1 CCS[C@H](C)CO 62a_100000210202_100016084084 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.1 CCS[C@H](C)CO 62a_100016084084_100000210202 [1,0,0,0,0,0|3,0,0]=4 46 B6R0.1 CN(CF)CCO 269982a_100000210263_100015361967 [1,0,0,0,0,0|3,0,0]=4 47 B6R0.1 CNC(C)CCO 2230a_106832991635_100009893172 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.1 CNC(C)CCO 34a_100102657272_100009893172 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.1 CNC(C)CCO 7a_106832991635_100009893172 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.1 CNCC(C)CO 34a_100000744482_200000210301 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.1 CNCC(O)CO 2230a_106832991635_100011219619 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.1 CNCC(O)CO 34a_100102657272_100011219619 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.1 CNCC(O)CO 7a_106832991635_100011219619 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.1 CNC[C@@H](C)CO 2230a_106832991635_100000059175 [1,0,0,0,0,0|3,0,0]=4 55 B6R0.1 CNC[C@@H](C)CO 34a_100102657272_100000059175 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.1 CNC[C@@H](C)CO 7a_106832991635_100000059175 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.1 CNC[C@@H](F)CO 34a_100015665980_200000210301 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.1 CNC[C@@H](O)CF 2230a_106832991635_100015614560 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.1 CNC[C@@H](O)CF 34a_100102657272_100015614560 [1,0,0,0,0,0|3,0,0]=4 60 B6R0.1 CNC[C@@H](O)CF 7a_106832991635_100015614560 [1,0,0,0,0,0|3,0,0]=4 61 B6R0.1 CNC[C@@H](O)CO 2230a_106832991635_100009815848 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.1 CNC[C@@H](O)CO 34a_100102657272_100009815848 [1,0,0,0,0,0|2,0,0]=3 63 B6R0.1 CNC[C@@H](O)CO 7a_106832991635_100009815848 [1,0,0,0,0,0|2,0,0]=3 64 B6R0.1 CNC[C@H](O)CO 2230a_100020644852_200000210301 [1,0,0,0,0,0|2,0,0]=3 65 B6R0.1 CN[C@H](C)CCO 2230a_100000706166_200000210301 [1,0,0,0,0,0|3,0,0]=4 66 B6R0.1 CN[C@H](C)CCO 34a_100000706166_200000210301 [1,0,0,0,0,0|3,0,0]=4 67 B6R0.1 COC(C)CCO 34a_100138415774_100009893172 [1,0,0,0,0,0|3,0,0]=4 68 B6R0.1 COCC(O)CO 34a_100138415774_100011219619 [1,0,0,0,0,0|2,0,0]=3 69 B6R0.1 COC[C@@H](C)CO 34a_100138415774_100000059175 [1,0,0,0,0,0|3,0,0]=4 70 B6R0.1 COC[C@@H](O)CF 34a_100138415774_100015614560 [1,0,0,0,0,0|3,0,0]=4 71 B6R0.1 COC[C@@H](O)CO 34a_100138415774_100009815848 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.1 CSC(C)CCO 62a_100009893172_200000210301 [1,0,0,0,0,0|3,0,0]=4 73 B6R0.1 CSC(C)CCO 62a_200000210301_100009893172 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.1 CSCC(O)CO 62a_100011219619_200000210301 [1,0,0,0,0,0|2,0,0]=3 75 B6R0.1 CSCC(O)CO 62a_200000210301_100011219619 [1,0,0,0,0,0|2,0,0]=3 76 B6R0.1 CSC[C@@H](C)CO 62a_100000059175_200000210301 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.1 CSC[C@@H](C)CO 62a_200000210301_100000059175 [1,0,0,0,0,0|3,0,0]=4 78 B6R0.1 CSC[C@@H](O)CF 62a_100015614560_200000210301 [1,0,0,0,0,0|3,0,0]=4 79 B6R0.1 CSC[C@@H](O)CF 62a_200000210301_100015614560 [1,0,0,0,0,0|3,0,0]=4 80 B6R0.1 CSC[C@@H](O)CO 62a_100009815848_200000210301 [1,0,0,0,0,0|2,0,0]=3 81 B6R0.1 CSC[C@@H](O)CO 62a_200000210301_100009815848 [1,0,0,0,0,0|2,0,0]=3 82 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_100000059175_200025704644 [1,0,0,0,0,0|3,0,0]=4 83 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_200025704644_100000059175 [1,0,0,0,0,0|3,0,0]=4 84 B6R0.1 C[C@H](CCO)N[13CH3] 2230a_100000706166_200025704644 [1,0,0,0,0,0|3,0,0]=4 85 B6R0.1 C[C@H](CCO)N[13CH3] 34a_100000706166_200025704644 [1,0,0,0,0,0|3,0,0]=4 86 B6R0.1 C[C@H](CO)SCF 62a_100015361967_100016084084 [1,0,0,0,0,0|3,0,0]=4 87 B6R0.1 C[C@H](CO)SCF 62a_100016084084_100015361967 [1,0,0,0,0,0|3,0,0]=4 88 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [1,0,0,0,0,0|1,0,2]=4 89 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,0,0,0,0,0|1,0,2]=4 90 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,0,0,0,0,0|0,0,2]=3 91 B6R0.1 [13CH3]NC[C@@H](F)CO 34a_100015665980_200025704644 [1,0,0,0,0,0|3,0,0]=4 92 B6R0.1 [13CH3]NC[C@H](O)CO 2230a_100020644852_200025704644 [1,0,0,0,0,0|2,0,0]=3 93 B6R0.1 [13CH3]SCC(O)CO 62a_100011219619_200025704644 [1,0,0,0,0,0|2,0,0]=3 94 B6R0.1 [13CH3]SCC(O)CO 62a_200025704644_100011219619 [1,0,0,0,0,0|2,0,0]=3 95 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_100015614560_200025704644 [1,0,0,0,0,0|3,0,0]=4 96 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_200025704644_100015614560 [1,0,0,0,0,0|3,0,0]=4 97 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_100009815848_200025704644 [1,0,0,0,0,0|2,0,0]=3 98 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_200025704644_100009815848 [1,0,0,0,0,0|2,0,0]=3 99 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [1,0,0,0,0,0|0,0,2]=3 100 B6R0.3 CC(C)C(=O)CO 1458a_100000210174_100000210206 [1,0,0,0,0,0|1,0,2]=4 101 B6R0.3 CC(CO)N(C)C 2230a_100000693034_200000210301 [1,0,0,0,0,0|3,0,0]=4 102 B6R0.3 CC(CO)N(C)C 2230a_100102631434_100012180447 [1,0,0,0,0,0|3,0,0]=4 103 B6R0.3 CC(CO)N(C)C 269982a_100000693034_200000210301 [1,0,0,0,0,0|3,0,0]=4 104 B6R0.3 CC(CO)N(C)[13CH3] 2230a_100000693034_200025704644 [1,0,0,0,0,0|3,0,0]=4 105 B6R0.3 CC(CO)N(C)[13CH3] 269982a_100000693034_200025704644 [1,0,0,0,0,0|3,0,0]=4 106 B6R0.3 CCC(=O)C(O)O 1458a_100000233687_100000210202 [1,0,0,0,0,0|1,0,2]=4 107 B6R0.3 CCC(=O)[C@@H](C)O 1458a_100000717761_100000210202 [1,0,0,0,0,0|1,0,2]=4 108 B6R0.3 CCC(=O)[C@H](C)O 1458a_217856618621_100000210202 [1,0,0,0,0,0|1,0,2]=4 109 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [1,0,0,0,0,0|1,0,2]=4 110 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [1,0,0,0,0,0|1,0,2]=4 111 B6R0.3 C[C@@H](O)C(=O)CF 1458a_100000717761_100015361967 [1,0,0,0,0,0|1,0,2]=4 112 B6R0.3 C[C@H](CO)N(C)C 269982a_100102631434_100016084084 [1,0,0,0,0,0|3,0,0]=4 113 B6R0.3 C[C@H](O)C(=O)CF 1458a_217856618621_100015361967 [1,0,0,0,0,0|1,0,2]=4 114 B6R0.3 O=C(CF)C(O)O 1458a_100000233687_100015361967 [1,0,0,0,0,0|1,0,2]=4 115 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [1,0,0,0,0,0|0,0,2]=3 116 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200000210301 [0,1,0,0,0,0|0,0,2]=3 117 B8R0.2 CC(C)C(=O)C(O)CO 1458a_100011215603_100000210206 [0,1,0,0,0,0|1,0,2]=4 118 B8R0.2 [13CH3]C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200025704644 [0,1,0,0,0,0|0,0,2]=3 119 B8R0.3 C#CCC(=O)C(O)CO 1458a_100011215603_100000184674 [0,1,0,0,0,0|1,0,2]=4 120 B8R0.3 C=CCC(=O)C(O)CO 1458a_100011215603_100000210623 [0,1,0,0,0,0|1,0,2]=4 121 B8R0.3 CC(CCO)C(=O)CO 1458a_100000210174_100009893172 [0,1,0,0,0,0|1,0,2]=4 122 B8R0.3 CC(CO)N(C)CCO 2230a_100000210263_100012180447 [0,1,0,0,0,0|3,0,0]=4 123 B8R0.3 CC(CO)N(C)CCO 2230a_100000693034_100000211926 [0,1,0,0,0,0|3,0,0]=4 124 B8R0.3 CC(CO)N(C)CCO 269982a_100000693034_100000211926 [0,1,0,0,0,0|3,0,0]=4 125 B8R0.3 CCC(O)C(=O)CCO 1458a_100011196387_100000211926 [0,1,0,0,0,0|1,0,2]=4 126 B8R0.3 CCCC(=O)C(O)CO 1458a_100011215603_100000210303 [0,1,0,0,0,0|1,0,2]=4 127 B8R0.3 CCNC(=O)C(O)CO 240690a_100015525214_100011215603 [0,1,0,0,0,0|1,0,2]=4 128 B8R0.3 COCC(C)C(=O)CO 1458a_100000210174_100000765312 [0,1,0,0,0,0|1,0,2]=4 129 B8R0.3 COCN(C)C(C)CO 2230a_100000693034_100000766300 [0,1,0,0,0,0|3,0,0]=4 130 B8R0.3 COCN(C)C(C)CO 269982a_100000693034_100000766300 [0,1,0,0,0,0|3,0,0]=4 131 B8R0.3 C[C@H](CO)N(C)CCO 269982a_100000210263_100016084084 [0,1,0,0,0,0|3,0,0]=4 132 B8R0.3 N#CCC(=O)C(O)CO 1458a_100011215603_100011214920 [0,1,0,0,0,0|1,0,2]=4 133 B8R0.3 O=C(CCF)C(O)CO 1458a_100011215603_100011217306 [0,1,0,0,0,0|1,0,2]=4 134 B8R0.3 O=C(CCO)C(O)CO 1458a_100011215603_100000211926 [0,1,0,0,0,0|0,0,2]=3 135 B8R0.20 CC[C@H](C)[C@@H](CO)NC 2230a_100011827617_200000210301 [0,1,0,0,0,0|3,0,0]=4 136 B8R0.20 CC[C@H](C)[C@@H](CO)N[13CH3] 2230a_100011827617_200025704644 [0,1,0,0,0,0|3,0,0]=4 137 B8R1.11 CNC1COCC1O 34a_100102657272_200000725654 [0,0,0,1,0,0|3,0,0]=4 138 B8R1.11 CNC1COCC1O 7a_106832991635_200000725654 [0,0,0,1,0,0|3,0,0]=4 139 B8R1.11 CN[C@H]1COC[C@@H]1O 2230a_100015191717_200000210301 [0,0,0,1,0,0|3,0,0]=4 140 B8R1.11 COC1COCC1O 34a_100138415774_200000725654 [0,0,0,1,0,0|3,0,0]=4 141 B8R1.11 CSC1COCC1O 62a_200000210301_200000725654 [0,0,0,1,0,0|3,0,0]=4 142 B8R1.11 CSC1COCC1O 62a_200000725654_200000210301 [0,0,0,1,0,0|3,0,0]=4 143 B8R1.11 [13CH3]N[C@H]1COC[C@@H]1O 2230a_100015191717_200025704644 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.11 [13CH3]SC1COCC1O 62a_200000725654_200025704644 [0,0,0,1,0,0|3,0,0]=4 145 B8R1.11 [13CH3]SC1COCC1O 62a_200025704644_200000725654 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.38 O=C(CO)C1COC1 1458a_100000210174_100000687716 [0,0,0,1,0,0|1,0,2]=4 147 B8R0.19 CC(CN)OC(C)CO 34a_100000210904_100012180447 [0,0,0,0,0,1|3,0,0]=4 148 B8R0.19 CC(CO)N[C@H](C)CO 2230a_100000737577_100012180447 [0,0,0,0,0,1|2,0,0]=3 149 B8R0.19 CC(CO)OC(C)CF 34a_100016041109_100012180447 [0,0,0,0,0,1|3,0,0]=4 150 B8R0.19 CC(CO)OC(C)CF 7a_100016041109_100012180447 [0,0,0,0,0,1|3,0,0]=4 151 B8R0.19 CC(CO)S[C@H](C)CO 62a_100012180447_100016084084 [0,0,0,0,0,1|2,0,0]=3 152 B8R0.19 CCC(C)NC(C)CO 2230a_100000209981_100012180447 [0,0,0,0,0,1|3,0,0]=4 153 B8R0.19 CCC(C)N[C@H](C)CO 2230a_100000737577_100000758301 [0,0,0,0,0,1|3,0,0]=4 154 B8R0.19 CCC(C)OC(C)CO 7a_100000210228_100012180447 [0,0,0,0,0,1|3,0,0]=4 155 B8R0.19 CCC(C)SC(C)CO 62a_100012180447_100000758301 [0,0,0,0,0,1|3,0,0]=4 156 B8R0.19 CCC(C)S[C@H](C)CO 62a_100000758301_100016084084 [0,0,0,0,0,1|3,0,0]=4 157 B8R0.19 CCC(C)S[C@H](C)CO 62a_100016084084_100000758301 [0,0,0,0,0,1|3,0,0]=4 158 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,0,0,0,0,1|1,0,2]=4 159 B8R0.19 CCN(C)CC(O)CO 2230a_100000225621_100011219619 [0,0,0,0,0,1|3,0,0]=4 160 B8R0.19 CCN(C)CC(O)CO 2230a_100011216503_100000210202 [0,0,0,0,0,1|3,0,0]=4 161 B8R0.19 CCN(C)CC(O)CO 269982a_100011216503_100000204670 [0,0,0,0,0,1|3,0,0]=4 162 B8R0.19 CCN(C)C[C@@H](O)CO 2230a_100000225621_100009815848 [0,0,0,0,0,1|3,0,0]=4 163 B8R0.19 CN(CF)CC(O)CO 269982a_100011216503_100015361967 [0,0,0,0,0,1|3,0,0]=4 164 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,0,0,0,0,1|1,0,2]=4 165 B8R0.19 C[C@H](CO)NC(=O)CO 240690a_100000737577_100000210174 [0,0,0,0,0,1|1,0,2]=4 166 B8R0.19 C[C@H](CO)NC(=O)CO 527a_100000737577_100000210174 [0,0,0,0,0,1|1,0,2]=4 167 B8R0.19 C[C@H](CO)S[C@H](C)CO 62a_100016084084_100016084084 [0,0,0,0,0,1|2,0,0]=3 168 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [2,0,0,0,0,0|0,0,2]=4 169 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [2,0,0,0,0,0|0,0,2]=4 170 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [2,0,0,0,0,0|2,0,0]=4 171 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [2,0,0,0,0,0|2,0,0]=4 172 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [2,0,0,0,0,0|2,0,0]=4 173 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [2,0,0,0,0,0|2,0,0]=4 174 B5R0.1 CN(C)CCO 2230a_100000210263_200000210301 [2,0,0,0,0,0|2,0,0]=4 175 B5R0.1 CN(C)CCO 2230a_100102631434_100000211926 [2,0,0,0,0,0|2,0,0]=4 176 B5R0.1 CN(C)CCO 269982a_100000210263_200000210301 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.1 CN(C)CCO 269982a_100102631434_100000211926 [2,0,0,0,0,0|2,0,0]=4 178 B5R0.1 CN([13CH3])CCO 2230a_100000210263_200025704644 [2,0,0,0,0,0|2,0,0]=4 179 B5R0.1 CN([13CH3])CCO 269982a_100000210263_200025704644 [2,0,0,0,0,0|2,0,0]=4 180 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [2,0,0,0,0,0|2,0,0]=4 181 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [2,0,0,0,0,0|2,0,0]=4 182 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [2,0,0,0,0,0|2,0,0]=4 183 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [2,0,0,0,0,0|2,0,0]=4 184 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [2,0,0,0,0,0|2,0,0]=4 186 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [2,0,0,0,0,0|2,0,0]=4 187 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [2,0,0,0,0,0|2,0,0]=4 188 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [2,0,0,0,0,0|2,0,0]=4 189 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [2,0,0,0,0,0|2,0,0]=4 190 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [2,0,0,0,0,0|2,0,0]=4 191 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [2,0,0,0,0,0|2,0,0]=4 192 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [2,0,0,0,0,0|2,0,0]=4 193 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [2,0,0,0,0,0|2,0,0]=4 194 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [2,0,0,0,0,0|2,0,0]=4 195 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [2,0,0,0,0,0|2,0,0]=4 196 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [2,0,0,0,0,0|0,0,2]=4 197 B5R0.2 CCNCCO 2230a_100015525214_100000211926 [2,0,0,0,0,0|2,0,0]=4 198 B5R0.2 CCNCCO 2230a_100016997473_100000210202 [2,0,0,0,0,0|2,0,0]=4 199 B5R0.2 CCNCCO 34a_100016990907_100000210202 [2,0,0,0,0,0|2,0,0]=4 200 B5R0.2 CCOCCO 34a_100121572206_100000211926 [2,0,0,0,0,0|2,0,0]=4 201 B5R0.2 CCSCCO 62a_100000210202_100000211926 [2,0,0,0,0,0|2,0,0]=4 202 B5R0.2 CCSCCO 62a_100000211926_100000210202 [2,0,0,0,0,0|2,0,0]=4 203 B5R0.2 CNCCCO 2230a_106832991635_100000230001 [2,0,0,0,0,0|2,0,0]=4 204 B5R0.2 CNCCCO 34a_100102657272_100000230001 [2,0,0,0,0,0|2,0,0]=4 205 B5R0.2 CNCCCO 7a_106832991635_100011215043 [2,0,0,0,0,0|2,0,0]=4 206 B5R0.2 COCCCO 34a_100138415774_100000230001 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.2 CSCCCO 62a_100011215043_200000210301 [2,0,0,0,0,0|2,0,0]=4 208 B5R0.2 CSCCCO 62a_200000210301_100011215043 [2,0,0,0,0,0|2,0,0]=4 209 B5R0.2 OCCNCF 34a_100016990907_100015361967 [2,0,0,0,0,0|2,0,0]=4 210 B5R0.2 OCCSCF 62a_100000211926_100015361967 [2,0,0,0,0,0|2,0,0]=4 211 B5R0.2 OCCSCF 62a_100015361967_100000211926 [2,0,0,0,0,0|2,0,0]=4 212 B5R0.2 [13CH3]SCCCO 62a_100011215043_200025704644 [2,0,0,0,0,0|2,0,0]=4 213 B5R0.2 [13CH3]SCCCO 62a_200025704644_100011215043 [2,0,0,0,0,0|2,0,0]=4 214 B5R0.3 CC(CO)S[13CH3] 62a_100012180447_200025704644 [2,0,0,0,0,0|2,0,0]=4 215 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [2,0,0,0,0,0|0,0,2]=4 216 B5R0.3 CNC(C)CO 2230a_106832991635_100012180447 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.3 CNC(C)CO 34a_100102657272_100012180447 [2,0,0,0,0,0|2,0,0]=4 218 B5R0.3 CNC(C)CO 7a_106832991635_100012180447 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.3 CN[C@H](C)CO 2230a_100000737577_200000210301 [2,0,0,0,0,0|2,0,0]=4 220 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [2,0,0,0,0,0|2,0,0]=4 221 B5R0.3 CSC(C)CO 62a_100012180447_200000210301 [2,0,0,0,0,0|2,0,0]=4 222 B5R0.3 CS[C@H](C)CO 62a_100016084084_200000210301 [2,0,0,0,0,0|2,0,0]=4 223 B5R0.3 CS[C@H](C)CO 62a_200000210301_100016084084 [2,0,0,0,0,0|2,0,0]=4 224 B5R0.3 C[C@H](CO)N[13CH3] 2230a_100000737577_200025704644 [2,0,0,0,0,0|2,0,0]=4 225 B5R0.3 C[C@H](CO)S[13CH3] 62a_100016084084_200025704644 [2,0,0,0,0,0|2,0,0]=4 226 B5R0.3 C[C@H](CO)S[13CH3] 62a_200025704644_100016084084 [2,0,0,0,0,0|2,0,0]=4 227 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [2,0,0,0,0,0|0,0,2]=4 228 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [2,0,0,0,0,0|0,0,2]=4 229 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [2,0,0,0,0,0|0,0,2]=4 230 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [2,0,0,0,0,0|0,0,2]=4 231 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [2,0,0,0,0,0|0,0,2]=4 232 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [2,0,0,0,0,0|0,0,2]=4 233 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [1,1,0,0,0,0|0,0,2]=4 234 B7R0.2 CN(C)CC(O)CO 2230a_100011216503_200000210301 [1,1,0,0,0,0|2,0,0]=4 235 B7R0.2 CN(C)CC(O)CO 2230a_100102631434_100011219619 [1,1,0,0,0,0|2,0,0]=4 236 B7R0.2 CN(C)CC(O)CO 269982a_100011216503_200000210301 [1,1,0,0,0,0|2,0,0]=4 237 B7R0.2 CN(C)C[C@@H](O)CO 2230a_100102631434_100009815848 [1,1,0,0,0,0|2,0,0]=4 238 B7R0.2 CN([13CH3])CC(O)CO 2230a_100011216503_200025704644 [1,1,0,0,0,0|2,0,0]=4 239 B7R0.2 CN([13CH3])CC(O)CO 269982a_100011216503_200025704644 [1,1,0,0,0,0|2,0,0]=4 240 B7R0.3 CC(CF)OCCO 34a_100016041109_100000211926 [1,1,0,0,0,0|2,0,0]=4 241 B7R0.3 CC(CF)OCCO 7a_100016041109_100000211926 [1,1,0,0,0,0|2,0,0]=4 242 B7R0.3 CC(CN)OCCO 34a_100000210904_100000211926 [1,1,0,0,0,0|2,0,0]=4 243 B7R0.3 CC(CO)CCN[13CH3] 2230a_106354213184_200025704644 [1,1,0,0,0,0|2,0,0]=4 244 B7R0.3 CC(CO)CCN[13CH3] 34a_106354213184_200025704644 [1,1,0,0,0,0|2,0,0]=4 245 B7R0.3 CC(CO)CNCF 34a_100000744482_100015361967 [1,1,0,0,0,0|2,0,0]=4 246 B7R0.3 CC(CO)NCCF 34a_100000724931_100012180447 [1,1,0,0,0,0|2,0,0]=4 247 B7R0.3 CC(CO)NCCO 2230a_100016997473_100012180447 [1,1,0,0,0,0|1,0,0]=3 248 B7R0.3 CC(CO)NCCO 34a_100016990907_100012180447 [1,1,0,0,0,0|1,0,0]=3 249 B7R0.3 CC(CO)OCCBr 34a_100000211926_100012180447 [1,1,0,0,0,0|2,0,0]=4 250 B7R0.3 CC(CO)OCCN 34a_100000210304_100012180447 [1,1,0,0,0,0|2,0,0]=4 251 B7R0.3 CC(CO)SCCF 62a_100012180447_100011217306 [1,1,0,0,0,0|2,0,0]=4 252 B7R0.3 CC(CO)SCCO 62a_100012180447_100000211926 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.3 CCC(C)CCOC 7a_100011215188_200000210301 [1,1,0,0,0,0|2,0,0]=4 254 B7R0.3 CCC(C)CCO[13CH3] 7a_100011215188_200025704644 [1,1,0,0,0,0|2,0,0]=4 255 B7R0.3 CCC(C)NCCO 2230a_100000209981_100000211926 [1,1,0,0,0,0|2,0,0]=4 256 B7R0.3 CCC(C)NCCO 2230a_100016997473_100000758301 [1,1,0,0,0,0|2,0,0]=4 257 B7R0.3 CCC(C)NCCO 34a_100016990907_100011215416 [1,1,0,0,0,0|2,0,0]=4 258 B7R0.3 CCC(C)OCCO 7a_100000210228_100000211926 [1,1,0,0,0,0|2,0,0]=4 259 B7R0.3 CCC(C)SCCO 62a_100000211926_100000758301 [1,1,0,0,0,0|2,0,0]=4 260 B7R0.3 CCC(C)SCCO 62a_100000758301_100000211926 [1,1,0,0,0,0|2,0,0]=4 261 B7R0.3 CCC(O)CSCF 62a_100011218378_100015361967 [1,1,0,0,0,0|2,0,0]=4 262 B7R0.3 CCC(O)CSCF 62a_100015361967_100011218378 [1,1,0,0,0,0|2,0,0]=4 263 B7R0.3 CCCN[C@H](C)CO 2230a_100000737577_100000210303 [1,1,0,0,0,0|2,0,0]=4 264 B7R0.3 CCCOC(C)CO 34a_100000210258_100012180447 [1,1,0,0,0,0|2,0,0]=4 265 B7R0.3 CCCSC(C)CO 62a_100012180447_100000210303 [1,1,0,0,0,0|2,0,0]=4 266 B7R0.3 CCCS[C@H](C)CO 62a_100000210303_100016084084 [1,1,0,0,0,0|2,0,0]=4 267 B7R0.3 CCCS[C@H](C)CO 62a_100016084084_100000210303 [1,1,0,0,0,0|2,0,0]=4 268 B7R0.3 CCNCC(C)CO 34a_100000744482_100000210202 [1,1,0,0,0,0|2,0,0]=4 269 B7R0.3 CCNCC(O)CC 2230a_100011218483_100000210202 [1,1,0,0,0,0|2,0,0]=4 270 B7R0.3 CCNCC(O)CC 2230a_100015525214_100011218378 [1,1,0,0,0,0|2,0,0]=4 271 B7R0.3 CCNCC(O)CO 2230a_100015525214_100011219619 [1,1,0,0,0,0|1,0,0]=3 272 B7R0.3 CCNC[C@@H](C)CO 2230a_100015525214_100000059175 [1,1,0,0,0,0|2,0,0]=4 273 B7R0.3 CCNC[C@@H](F)CO 34a_100015665980_100000210202 [1,1,0,0,0,0|2,0,0]=4 274 B7R0.3 CCNC[C@@H](O)CF 2230a_100015525214_100015614560 [1,1,0,0,0,0|2,0,0]=4 275 B7R0.3 CCNC[C@@H](O)CO 2230a_100015525214_100009815848 [1,1,0,0,0,0|1,0,0]=3 276 B7R0.3 CCNC[C@H](O)CO 2230a_100020644852_100000210202 [1,1,0,0,0,0|1,0,0]=3 277 B7R0.3 CCOCC(O)CC 34a_100121572206_100011218378 [1,1,0,0,0,0|2,0,0]=4 278 B7R0.3 CCOCC(O)CO 34a_100121572206_100011219619 [1,1,0,0,0,0|1,0,0]=3 279 B7R0.3 CCOC[C@@H](C)CO 34a_100121572206_100000059175 [1,1,0,0,0,0|2,0,0]=4 280 B7R0.3 CCOC[C@@H](O)CF 34a_100121572206_100015614560 [1,1,0,0,0,0|2,0,0]=4 281 B7R0.3 CCOC[C@@H](O)CO 34a_100121572206_100009815848 [1,1,0,0,0,0|1,0,0]=3 282 B7R0.3 CCSCC(O)CC 62a_100000210202_100011218378 [1,1,0,0,0,0|2,0,0]=4 283 B7R0.3 CCSCC(O)CC 62a_100011218378_100000210202 [1,1,0,0,0,0|2,0,0]=4 284 B7R0.3 CCSCC(O)CO 62a_100000210202_100011219619 [1,1,0,0,0,0|1,0,0]=3 285 B7R0.3 CCSCC(O)CO 62a_100011219619_100000210202 [1,1,0,0,0,0|1,0,0]=3 286 B7R0.3 CCSC[C@@H](C)CO 62a_100000059175_100000210202 [1,1,0,0,0,0|2,0,0]=4 287 B7R0.3 CCSC[C@@H](C)CO 62a_100000210202_100000059175 [1,1,0,0,0,0|2,0,0]=4 288 B7R0.3 CCSC[C@@H](O)CF 62a_100000210202_100015614560 [1,1,0,0,0,0|2,0,0]=4 289 B7R0.3 CCSC[C@@H](O)CF 62a_100015614560_100000210202 [1,1,0,0,0,0|2,0,0]=4 290 B7R0.3 CCSC[C@@H](O)CO 62a_100000210202_100009815848 [1,1,0,0,0,0|1,0,0]=3 291 B7R0.3 CCSC[C@@H](O)CO 62a_100009815848_100000210202 [1,1,0,0,0,0|1,0,0]=3 292 B7R0.3 CNCCC(C)CO 2230a_106354213184_200000210301 [1,1,0,0,0,0|2,0,0]=4 293 B7R0.3 CNCCC(C)CO 34a_106354213184_200000210301 [1,1,0,0,0,0|2,0,0]=4 294 B7R0.3 COCCC(=O)CO 1458a_100000210174_100000233755 [1,1,0,0,0,0|0,0,2]=4 295 B7R0.3 COCN[C@H](C)CO 2230a_100000737577_100000766300 [1,1,0,0,0,0|2,0,0]=4 296 B7R0.3 COCSC(C)CO 62a_100012180447_100000766300 [1,1,0,0,0,0|2,0,0]=4 297 B7R0.3 COCS[C@H](C)CO 62a_100000766300_100016084084 [1,1,0,0,0,0|2,0,0]=4 298 B7R0.3 COCS[C@H](C)CO 62a_100016084084_100000766300 [1,1,0,0,0,0|2,0,0]=4 299 B7R0.3 C[C@@H](CO)CSCF 62a_100000059175_100015361967 [1,1,0,0,0,0|2,0,0]=4 300 B7R0.3 C[C@@H](CO)CSCF 62a_100015361967_100000059175 [1,1,0,0,0,0|2,0,0]=4 301 B7R0.3 C[C@H](CO)NCCF 2230a_100000737577_100011217306 [1,1,0,0,0,0|2,0,0]=4 302 B7R0.3 C[C@H](CO)NCCO 2230a_100000737577_100000211926 [1,1,0,0,0,0|1,0,0]=3 303 B7R0.3 C[C@H](CO)SCCF 62a_100011217306_100016084084 [1,1,0,0,0,0|2,0,0]=4 304 B7R0.3 C[C@H](CO)SCCF 62a_100016084084_100011217306 [1,1,0,0,0,0|2,0,0]=4 305 B7R0.3 C[C@H](CO)SCCO 62a_100000211926_100016084084 [1,1,0,0,0,0|1,0,0]=3 306 B7R0.3 C[C@H](CO)SCCO 62a_100016084084_100000211926 [1,1,0,0,0,0|1,0,0]=3 307 B7R0.3 O=C(CO)CCCO 1458a_100000210174_100011215043 [1,1,0,0,0,0|0,0,2]=4 308 B7R0.3 O=C(CO)NCCO 240690a_100000210304_100000210174 [1,1,0,0,0,0|0,0,2]=4 309 B7R0.3 O=C(CO)NCCO 527a_100000210304_100000210174 [1,1,0,0,0,0|0,0,2]=4 310 B7R0.3 OCC(O)CSCF 62a_100011219619_100015361967 [1,1,0,0,0,0|1,0,0]=3 311 B7R0.3 OCC(O)CSCF 62a_100015361967_100011219619 [1,1,0,0,0,0|1,0,0]=3 312 B7R0.3 OC[C@H](F)CNCF 34a_100015665980_100015361967 [1,1,0,0,0,0|2,0,0]=4 313 B7R0.3 OC[C@H](O)CSCF 62a_100009815848_100015361967 [1,1,0,0,0,0|1,0,0]=3 314 B7R0.3 OC[C@H](O)CSCF 62a_100015361967_100009815848 [1,1,0,0,0,0|1,0,0]=3 315 B7R0.3 O[C@@H](CF)CSCF 62a_100015361967_100015614560 [1,1,0,0,0,0|2,0,0]=4 316 B7R0.3 O[C@@H](CF)CSCF 62a_100015614560_100015361967 [1,1,0,0,0,0|2,0,0]=4 317 B7R0.5 C[C@@H](O)C(=O)CCO 1458a_100000717761_100000211926 [1,1,0,0,0,0|0,0,2]=4 318 B7R0.5 C[C@H](O)C(=O)CCO 1458a_217856618621_100000211926 [1,1,0,0,0,0|0,0,2]=4 319 B7R0.5 O=C(CCO)C(O)O 1458a_100000233687_100000211926 [1,1,0,0,0,0|0,0,2]=4 320 B7R0.7 CC(CCN)CO[13CH3] 34a_106354213184_200025704644 [1,1,0,0,0,0|2,0,0]=4 321 B7R0.7 CC(CCO)SCF 62a_100009893172_100015361967 [1,1,0,0,0,0|2,0,0]=4 322 B7R0.7 CC(CCO)SCF 62a_100015361967_100009893172 [1,1,0,0,0,0|2,0,0]=4 323 B7R0.7 CCCC(C)COC 34a_100000688023_200000210301 [1,1,0,0,0,0|2,0,0]=4 324 B7R0.7 CCCC(C)COC 34a_100138415774_100011216630 [1,1,0,0,0,0|2,0,0]=4 325 B7R0.7 CCCC(C)COC 7a_100000688023_200000210301 [1,1,0,0,0,0|2,0,0]=4 326 B7R0.7 CCCC(C)CO[13CH3] 34a_100000688023_200025704644 [1,1,0,0,0,0|2,0,0]=4 327 B7R0.7 CCCC(C)CO[13CH3] 7a_100000688023_200025704644 [1,1,0,0,0,0|2,0,0]=4 328 B7R0.7 CCC[C@H](N)COC 34a_100000732646_200000210301 [1,1,0,0,0,0|2,0,0]=4 329 B7R0.7 CCC[C@H](N)CO[13CH3] 34a_100000732646_200025704644 [1,1,0,0,0,0|2,0,0]=4 330 B7R0.7 CCNC(C)CCO 2230a_100015525214_100009893172 [1,1,0,0,0,0|2,0,0]=4 331 B7R0.7 CCN[C@H](C)CCO 2230a_100000706166_100000210202 [1,1,0,0,0,0|2,0,0]=4 332 B7R0.7 CCN[C@H](C)CCO 34a_100000706166_100000210202 [1,1,0,0,0,0|2,0,0]=4 333 B7R0.7 CCOC(C)CCO 34a_100121572206_100009893172 [1,1,0,0,0,0|2,0,0]=4 334 B7R0.7 CCSC(C)CCO 62a_100000210202_100009893172 [1,1,0,0,0,0|2,0,0]=4 335 B7R0.7 CCSC(C)CCO 62a_100009893172_100000210202 [1,1,0,0,0,0|2,0,0]=4 336 B7R0.7 CN(CCO)CCO 2230a_100000210263_100000211926 [1,1,0,0,0,0|2,0,0]=4 337 B7R0.7 CN(CCO)CCO 2230a_100000210587_200000210301 [1,1,0,0,0,0|2,0,0]=4 338 B7R0.7 CN(CCO)CCO 269982a_100000210263_100000211926 [1,1,0,0,0,0|2,0,0]=4 339 B7R0.7 CN(CCO)CCO 269982a_100000210587_200000210301 [1,1,0,0,0,0|2,0,0]=4 340 B7R0.7 CNCC(O)COC 2230a_100000756049_200000210301 [1,1,0,0,0,0|2,0,0]=4 341 B7R0.7 CNCC(O)COC 34a_100000756049_200000210301 [1,1,0,0,0,0|2,0,0]=4 342 B7R0.7 CNCC(O)COC 34a_100102657272_100011215053 [1,1,0,0,0,0|2,0,0]=4 343 B7R0.7 CNCC(O)COC 7a_106832991635_100011215053 [1,1,0,0,0,0|2,0,0]=4 344 B7R0.7 COCC(=O)CCO 1458a_100000210968_100000211926 [1,1,0,0,0,0|0,0,2]=4 345 B7R0.7 COCC(C)CCN 34a_106354213184_200000210301 [1,1,0,0,0,0|2,0,0]=4 346 B7R0.7 COCC(O)CN[13CH3] 2230a_100000756049_200025704644 [1,1,0,0,0,0|2,0,0]=4 347 B7R0.7 COCC(O)CN[13CH3] 34a_100000756049_200025704644 [1,1,0,0,0,0|2,0,0]=4 348 B7R0.7 COCC(O)COC 34a_100138415774_100011215053 [1,1,0,0,0,0|2,0,0]=4 349 B7R0.7 COCC(O)CSC 62a_100011215053_200000210301 [1,1,0,0,0,0|2,0,0]=4 350 B7R0.7 COCC(O)CSC 62a_200000210301_100011215053 [1,1,0,0,0,0|2,0,0]=4 351 B7R0.7 COCC(O)CS[13CH3] 62a_100011215053_200025704644 [1,1,0,0,0,0|2,0,0]=4 352 B7R0.7 COCC(O)CS[13CH3] 62a_200025704644_100011215053 [1,1,0,0,0,0|2,0,0]=4 353 B7R0.7 COCN(C)CCO 2230a_100000210263_100000766300 [1,1,0,0,0,0|2,0,0]=4 354 B7R0.7 COCN(C)CCO 269982a_100000210263_100000766300 [1,1,0,0,0,0|2,0,0]=4 355 B7R0.7 C[C@H](CCO)NCF 34a_100000706166_100015361967 [1,1,0,0,0,0|2,0,0]=4 356 B7R0.7 O=C(CCO)CCO 1458a_100011216618_100000211926 [1,1,0,0,0,0|0,0,2]=4 357 B7R0.7 [13CH3]N(CCO)CCO 2230a_100000210587_200025704644 [1,1,0,0,0,0|2,0,0]=4 358 B7R0.7 [13CH3]N(CCO)CCO 269982a_100000210587_200025704644 [1,1,0,0,0,0|2,0,0]=4 359 B7R0.12 CCCC(CC)OC 34a_100000687864_200000210301 [1,1,0,0,0,0|2,0,0]=4 360 B7R0.12 CCCC(CC)OC 7a_100000687864_200000210301 [1,1,0,0,0,0|2,0,0]=4 361 B7R0.12 CCCC(CC)O[13CH3] 34a_100000687864_200025704644 [1,1,0,0,0,0|2,0,0]=4 362 B7R0.12 CCCC(CC)O[13CH3] 7a_100000687864_200025704644 [1,1,0,0,0,0|2,0,0]=4 363 B7R0.12 CCC[C@@H](CO)NC 2230a_100000732646_200000210301 [1,1,0,0,0,0|2,0,0]=4 364 B7R0.12 CCC[C@@H](CO)NC 34a_100000732646_200000210301 [1,1,0,0,0,0|2,0,0]=4 365 B7R0.12 CCC[C@@H](CO)N[13CH3] 2230a_100000732646_200025704644 [1,1,0,0,0,0|2,0,0]=4 366 B7R0.12 CCC[C@@H](CO)N[13CH3] 34a_100000732646_200025704644 [1,1,0,0,0,0|2,0,0]=4 367 B7R0.12 CCNC(CO)CO 2230a_100000759517_100000210202 [1,1,0,0,0,0|2,0,0]=4 368 B7R0.15 CC(C)C(CN)O[13CH3] 34a_100000759067_200025704644 [1,1,0,0,0,0|2,0,0]=4 369 B7R0.15 CC(C)[C@H](CO)N[13CH3] 2230a_100011830312_200025704644 [1,1,0,0,0,0|2,0,0]=4 370 B7R0.15 CC(C)[C@H](CO)N[13CH3] 34a_100011830312_200025704644 [1,1,0,0,0,0|2,0,0]=4 371 B7R0.15 CCC(OC)C(C)C 34a_100011218073_200000210301 [1,1,0,0,0,0|2,0,0]=4 372 B7R0.15 CCC(OC)C(C)C 7a_100011218073_200000210301 [1,1,0,0,0,0|2,0,0]=4 373 B7R0.15 CCC(O[13CH3])C(C)C 34a_100011218073_200025704644 [1,1,0,0,0,0|2,0,0]=4 374 B7R0.15 CCC(O[13CH3])C(C)C 7a_100011218073_200025704644 [1,1,0,0,0,0|2,0,0]=4 375 B7R0.15 CC[C@H](NC)[C@@H](C)O 2230a_100161114882_200000210301 [1,1,0,0,0,0|2,0,0]=4 376 B7R0.15 CC[C@H](NC)[C@@H](C)O 34a_100161114882_200000210301 [1,1,0,0,0,0|2,0,0]=4 377 B7R0.15 CC[C@H](N[13CH3])[C@@H](C)O 2230a_100161114882_200025704644 [1,1,0,0,0,0|2,0,0]=4 378 B7R0.15 CC[C@H](N[13CH3])[C@@H](C)O 34a_100161114882_200025704644 [1,1,0,0,0,0|2,0,0]=4 379 B7R0.15 CN[C@@H](CO)C(C)C 2230a_100011830312_200000210301 [1,1,0,0,0,0|2,0,0]=4 380 B7R0.15 CN[C@@H](CO)C(C)C 34a_100011830312_200000210301 [1,1,0,0,0,0|2,0,0]=4 381 B7R0.15 CN[C@H](CO)[C@@H](C)O 2230a_100015196842_200000210301 [1,1,0,0,0,0|1,0,0]=3 382 B7R0.15 CN[C@H](CO)[C@@H](C)O 34a_100015196842_200000210301 [1,1,0,0,0,0|1,0,0]=3 383 B7R0.15 COC(CN)C(C)C 34a_100000759067_200000210301 [1,1,0,0,0,0|2,0,0]=4 384 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 2230a_100015196842_200025704644 [1,1,0,0,0,0|1,0,0]=3 385 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 34a_100015196842_200025704644 [1,1,0,0,0,0|1,0,0]=3 386 B9R0.22 CC(CO)NC(C)(C)CO 2230a_100000210608_100012180447 [0,1,0,0,0,1|2,0,0]=4 387 B9R0.22 CC(CO)SC(F)(F)CO 62a_100012180447_100011217949 [0,1,0,0,0,1|2,0,0]=4 388 B9R0.22 C[C@H](CO)SC(F)(F)CO 62a_100011217949_100016084084 [0,1,0,0,0,1|2,0,0]=4 389 B9R0.22 C[C@H](CO)SC(F)(F)CO 62a_100016084084_100011217949 [0,1,0,0,0,1|2,0,0]=4 390 B9R0.26 C=C[C@@H](CO)NC(C)CO 2230a_100016989147_100012180447 [0,1,0,0,0,1|2,0,0]=4 391 B9R0.26 C=C[C@@H](CO)NC(C)CO 34a_100016989147_100012180447 [0,1,0,0,0,1|2,0,0]=4 392 B9R0.26 CC(CO)NC(CO)CO 2230a_100000759517_100012180447 [0,1,0,0,0,1|1,0,0]=3 393 B9R0.26 CCC(C)NC(CO)CO 2230a_100000759517_100000758301 [0,1,0,0,0,1|2,0,0]=4 394 B9R0.26 CC[C@@H](CO)NC(C)CO 2230a_100000709445_100012180447 [0,1,0,0,0,1|2,0,0]=4 395 B9R0.26 O=C(CO)NC(CO)CO 240690a_100000759517_100000210174 [0,1,0,0,0,1|0,0,2]=4 396 B9R0.26 O=C(CO)NC(CO)CO 527a_100000759517_100000210174 [0,1,0,0,0,1|0,0,2]=4 397 B9R0.27 CC(CO)N(C)C(C)CO 2230a_100000693034_100012180447 [0,1,0,0,0,1|2,0,0]=4 398 B9R0.27 CC(CO)N(C)[C@H](C)CO 269982a_100000693034_100016084084 [0,1,0,0,0,1|2,0,0]=4 399 B9R0.27 CCC(C)C(=O)C(O)CO 1458a_100011215603_100000758301 [0,1,0,0,0,1|2,0,0]=4 400 B9R0.34 CC(CCO)N[C@H](C)CO 2230a_100000737577_100009893172 [0,1,0,0,0,1|2,0,0]=4 401 B9R0.34 CC(CCO)S[C@H](C)CO 62a_100009893172_100016084084 [0,1,0,0,0,1|2,0,0]=4 402 B9R0.34 CC(CCO)S[C@H](C)CO 62a_100016084084_100009893172 [0,1,0,0,0,1|2,0,0]=4 403 B9R0.34 CC(CO)N[C@H](C)CCO 2230a_100000706166_100012180447 [0,1,0,0,0,1|2,0,0]=4 404 B9R0.34 CC(CO)N[C@H](C)CCO 34a_100000706166_100012180447 [0,1,0,0,0,1|2,0,0]=4 405 B9R0.34 CC(CO)SC(C)CCO 62a_100012180447_100009893172 [0,1,0,0,0,1|2,0,0]=4 406 B9R0.34 CN(CCO)CC(O)CO 2230a_100000210263_100011219619 [0,1,0,0,0,1|2,0,0]=4 407 B9R0.34 CN(CCO)CC(O)CO 2230a_100011216503_100000211926 [0,1,0,0,0,1|2,0,0]=4 408 B9R0.34 CN(CCO)CC(O)CO 269982a_100011216503_100000211926 [0,1,0,0,0,1|2,0,0]=4 409 B9R0.34 CN(CCO)C[C@@H](O)CO 2230a_100000210263_100009815848 [0,1,0,0,0,1|2,0,0]=4 410 B9R0.34 COCC(C)N[C@H](C)CO 2230a_100000737577_100000765312 [0,1,0,0,0,1|2,0,0]=4 411 B9R0.34 COCC(C)N[C@H](C)CO 270004a_100000737577_100000749346 [0,1,0,0,0,1|2,0,0]=4 412 B9R0.34 COCC(C)SC(C)CO 62a_100012180447_100000765312 [0,1,0,0,0,1|2,0,0]=4 413 B9R0.34 COCC(C)S[C@H](C)CO 62a_100000765312_100016084084 [0,1,0,0,0,1|2,0,0]=4 414 B9R0.34 COCC(C)S[C@H](C)CO 62a_100016084084_100000765312 [0,1,0,0,0,1|2,0,0]=4 415 B9R0.34 COCN(C)CC(O)CO 2230a_100011216503_100000766300 [0,1,0,0,0,1|2,0,0]=4 416 B9R0.34 COCN(C)CC(O)CO 269982a_100011216503_100000766300 [0,1,0,0,0,1|2,0,0]=4 417 B9R0.34 COC[C@@H](C)NC(C)CO 2230a_100000764878_100012180447 [0,1,0,0,0,1|2,0,0]=4 418 B9R0.34 COC[C@@H](C)OC(C)CO 34a_100011934205_100012180447 [0,1,0,0,0,1|2,0,0]=4 419 B9R0.8 COCCC(=O)C(O)CO 1458a_100011215603_100000233755 [0,2,0,0,0,0|0,0,2]=4 420 B9R0.8 O=C(CCCO)C(O)CO 1458a_100011215603_100011215043 [0,2,0,0,0,0|0,0,2]=4 421 B9R0.8 O=C(NCCO)C(O)CO 240690a_100000210304_100011215603 [0,2,0,0,0,0|0,0,2]=4 422 B9R0.23 CC(O)CC(=O)C(O)CO 1458a_100011215603_100011218427 [0,2,0,0,0,0|0,0,2]=4 423 B9R1.79 CC(CO)NC1COC1 2230a_100016991112_100012180447 [0,0,0,1,0,1|2,0,0]=4 424 B9R1.79 CC(CO)SC1COC1 62a_100012180447_100009818527 [0,0,0,1,0,1|2,0,0]=4 425 B9R1.79 C[C@H](CO)SC1COC1 62a_100016084084_100009818527 [0,0,0,1,0,1|2,0,0]=4 426 B9R1.15 CN[C@@H]1CCOC[C@@H]1O 2230a_100016994285_200000210301 [0,1,0,1,0,0|2,0,0]=4 427 B9R1.15 CN[C@H]1COCC[C@@H]1O 2230a_100015739063_200000210301 [0,1,0,1,0,0|2,0,0]=4 428 B9R1.15 COC1CCCCC1O 34a_100138415774_100000038908 [0,1,0,1,0,0|2,0,0]=4 429 B9R1.15 CO[C@H]1CCOC[C@@H]1N 34a_100015739063_200000210301 [0,1,0,1,0,0|2,0,0]=4 430 B9R1.15 CO[C@H]1COCC[C@H]1N 34a_100016994285_200000210301 [0,1,0,1,0,0|2,0,0]=4 431 B9R1.15 [13CH3]N[C@@H]1CCOC[C@@H]1O 2230a_100016994285_200025704644 [0,1,0,1,0,0|2,0,0]=4 432 B9R1.15 [13CH3]N[C@H]1COCC[C@@H]1O 2230a_100015739063_200025704644 [0,1,0,1,0,0|2,0,0]=4 433 B9R1.15 [13CH3]O[C@H]1CCOC[C@@H]1N 34a_100015739063_200025704644 [0,1,0,1,0,0|2,0,0]=4 434 B9R1.15 [13CH3]O[C@H]1COCC[C@H]1N 34a_100016994285_200025704644 [0,1,0,1,0,0|2,0,0]=4 435 B9R1.33 CCN[C@H]1COC[C@@H]1O 2230a_100015191717_100000210202 [0,1,0,1,0,0|2,0,0]=4 436 B9R1.33 CCOC1COCC1O 34a_100121572206_200000725654 [0,1,0,1,0,0|2,0,0]=4 437 B9R1.33 CCSC1COCC1O 62a_100000210202_200000725654 [0,1,0,1,0,0|2,0,0]=4 438 B9R1.33 CCSC1COCC1O 62a_200000725654_100000210202 [0,1,0,1,0,0|2,0,0]=4 439 B9R1.33 OC1COCC1SCF 62a_100015361967_200000725654 [0,1,0,1,0,0|2,0,0]=4 440 B9R1.33 OC1COCC1SCF 62a_200000725654_100015361967 [0,1,0,1,0,0|2,0,0]=4 441 B9R1.73 COC[C@@H](N)C1COC1 34a_217856628679_200000210301 [0,1,0,1,0,0|2,0,0]=4 442 B9R1.73 [13CH3]OC[C@@H](N)C1COC1 34a_217856628679_200025704644 [0,1,0,1,0,0|2,0,0]=4 443 B9R1.70 CN[C@H](CO)C1COC1 2230a_217856628679_200000210301 [0,1,0,1,0,0|2,0,0]=4 444 B9R1.70 CN[C@H](CO)C1COC1 34a_217856628679_200000210301 [0,1,0,1,0,0|2,0,0]=4 445 B9R1.70 [13CH3]N[C@H](CO)C1COC1 2230a_217856628679_200025704644 [0,1,0,1,0,0|2,0,0]=4 446 B9R1.70 [13CH3]N[C@H](CO)C1COC1 34a_217856628679_200025704644 [0,1,0,1,0,0|2,0,0]=4 447 B9R0.24 CC(CF)OCC(O)CO 34a_100016041109_100011219619 [0,0,0,0,0,2|2,0,0]=4 448 B9R0.24 CC(CF)OCC(O)CO 7a_100016041109_100011219619 [0,0,0,0,0,2|2,0,0]=4 449 B9R0.24 CC(CF)OC[C@@H](O)CO 34a_100016041109_100009815848 [0,0,0,0,0,2|2,0,0]=4 450 B9R0.24 CC(CF)OC[C@@H](O)CO 7a_100016041109_100009815848 [0,0,0,0,0,2|2,0,0]=4 451 B9R0.24 CC(CN)OCC(O)CO 34a_100000210904_100011219619 [0,0,0,0,0,2|2,0,0]=4 452 B9R0.24 CC(CN)OC[C@@H](O)CO 34a_100000210904_100009815848 [0,0,0,0,0,2|2,0,0]=4 453 B9R0.24 CC(CO)CNC(C)CO 34a_100000744482_100012180447 [0,0,0,0,0,2|2,0,0]=4 454 B9R0.24 CC(CO)NC[C@@H](F)CO 34a_100015665980_100012180447 [0,0,0,0,0,2|2,0,0]=4 455 B9R0.24 CC(CO)NC[C@H](O)CO 2230a_100020644852_100012180447 [0,0,0,0,0,2|1,0,0]=3 456 B9R0.24 CC(CO)SCC(O)CO 62a_100012180447_100011219619 [0,0,0,0,0,2|1,0,0]=3 457 B9R0.24 CC(CO)SC[C@@H](C)CO 62a_100012180447_100000059175 [0,0,0,0,0,2|2,0,0]=4 458 B9R0.24 CC(CO)SC[C@@H](O)CF 62a_100012180447_100015614560 [0,0,0,0,0,2|2,0,0]=4 459 B9R0.24 CC(CO)SC[C@@H](O)CO 62a_100012180447_100009815848 [0,0,0,0,0,2|1,0,0]=3 460 B9R0.24 CCC(C)NCC(O)CO 2230a_100000209981_100011219619 [0,0,0,0,0,2|2,0,0]=4 461 B9R0.24 CCC(C)NC[C@@H](O)CO 2230a_100000209981_100009815848 [0,0,0,0,0,2|2,0,0]=4 462 B9R0.24 CCC(C)NC[C@H](O)CO 2230a_100020644852_100000758301 [0,0,0,0,0,2|2,0,0]=4 463 B9R0.24 CCC(C)OCC(O)CO 7a_100000210228_100011219619 [0,0,0,0,0,2|2,0,0]=4 464 B9R0.24 CCC(C)OC[C@@H](O)CO 7a_100000210228_100009815848 [0,0,0,0,0,2|2,0,0]=4 465 B9R0.24 CCC(C)SCC(O)CO 62a_100000758301_100011219619 [0,0,0,0,0,2|2,0,0]=4 466 B9R0.24 CCC(C)SCC(O)CO 62a_100011219619_100000758301 [0,0,0,0,0,2|2,0,0]=4 467 B9R0.24 CCC(C)SC[C@@H](O)CO 62a_100000758301_100009815848 [0,0,0,0,0,2|2,0,0]=4 468 B9R0.24 CCC(C)SC[C@@H](O)CO 62a_100009815848_100000758301 [0,0,0,0,0,2|2,0,0]=4 469 B9R0.24 CCC(O)CNC(C)CO 2230a_100011218483_100012180447 [0,0,0,0,0,2|2,0,0]=4 470 B9R0.24 CCC(O)CN[C@H](C)CO 2230a_100000737577_100011218378 [0,0,0,0,0,2|2,0,0]=4 471 B9R0.24 CCC(O)CSC(C)CO 62a_100012180447_100011218378 [0,0,0,0,0,2|2,0,0]=4 472 B9R0.24 CCC(O)CS[C@H](C)CO 62a_100011218378_100016084084 [0,0,0,0,0,2|2,0,0]=4 473 B9R0.24 CCC(O)CS[C@H](C)CO 62a_100016084084_100011218378 [0,0,0,0,0,2|2,0,0]=4 474 B9R0.24 C[C@@H](CO)CN[C@H](C)CO 2230a_100000737577_100000059175 [0,0,0,0,0,2|2,0,0]=4 475 B9R0.24 C[C@@H](CO)CS[C@H](C)CO 62a_100000059175_100016084084 [0,0,0,0,0,2|2,0,0]=4 476 B9R0.24 C[C@@H](CO)CS[C@H](C)CO 62a_100016084084_100000059175 [0,0,0,0,0,2|2,0,0]=4 477 B9R0.24 C[C@H](CO)NCC(O)CO 2230a_100000737577_100011219619 [0,0,0,0,0,2|1,0,0]=3 478 B9R0.24 C[C@H](CO)NC[C@@H](O)CF 2230a_100000737577_100015614560 [0,0,0,0,0,2|2,0,0]=4 479 B9R0.24 C[C@H](CO)NC[C@@H](O)CO 2230a_100000737577_100009815848 [0,0,0,0,0,2|1,0,0]=3 480 B9R0.24 C[C@H](CO)SCC(O)CO 62a_100011219619_100016084084 [0,0,0,0,0,2|1,0,0]=3 481 B9R0.24 C[C@H](CO)SCC(O)CO 62a_100016084084_100011219619 [0,0,0,0,0,2|1,0,0]=3 482 B9R0.24 C[C@H](CO)SC[C@@H](O)CF 62a_100015614560_100016084084 [0,0,0,0,0,2|2,0,0]=4 483 B9R0.24 C[C@H](CO)SC[C@@H](O)CF 62a_100016084084_100015614560 [0,0,0,0,0,2|2,0,0]=4 484 B9R0.24 C[C@H](CO)SC[C@@H](O)CO 62a_100009815848_100016084084 [0,0,0,0,0,2|1,0,0]=3 485 B9R0.24 C[C@H](CO)SC[C@@H](O)CO 62a_100016084084_100009815848 [0,0,0,0,0,2|1,0,0]=3 486 B9R0.24 O=C(CO)NC[C@H](O)CO 240690a_100020644852_100000210174 [0,0,0,0,0,2|0,0,2]=4 487 B9R0.24 O=C(CO)NC[C@H](O)CO 527a_100020644852_100000210174 [0,0,0,0,0,2|0,0,2]=4