0 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 C=CC(C)OC 34a_100000695699_200000210301 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.3 C=CC(C)O[13CH3] 34a_100000695699_200025704644 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.3 C=CC(C)SC 62a_100011215867_200000210301 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.3 C=CC(C)S[13CH3] 62a_100011215867_200025704644 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.3 CC(CF)O[13CH3] 34a_100016041109_200025704644 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.3 CC(CF)O[13CH3] 7a_100016041109_200025704644 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.3 CC(CN)O[13CH3] 34a_100000210904_200025704644 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.3 CC(CO)S[13CH3] 62a_100012180447_200025704644 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [0,0,0,0,0,0|1,0,3]=4 11 B5R0.3 CCC(C)NC 2230a_100000209981_200000210301 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.3 CCC(C)NC 2230a_106832991635_100000758301 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.3 CCC(C)NC 34a_100102657272_100011215416 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.3 CCC(C)NC 7a_106832991635_100000758301 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.3 CCC(C)N[13CH3] 2230a_100000209981_200025704644 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.3 CCC(C)OC 34a_100138415774_100011215416 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.3 CCC(C)OC 7a_100000210228_200000210301 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.3 CCC(C)O[13CH3] 7a_100000210228_200025704644 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.3 CCC(C)SC 62a_100000758301_200000210301 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.3 CCC(C)SC 62a_200000210301_100000758301 [0,0,0,0,0,0|4,0,0]=4 21 B5R0.3 CCC(C)S[13CH3] 62a_100000758301_200025704644 [0,0,0,0,0,0|4,0,0]=4 22 B5R0.3 CCC(C)S[13CH3] 62a_200025704644_100000758301 [0,0,0,0,0,0|4,0,0]=4 23 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [0,0,0,0,0,0|2,0,2]=4 25 B5R0.3 CNC(C)CO 2230a_106832991635_100012180447 [0,0,0,0,0,0|3,0,0]=3 26 B5R0.3 CNC(C)CO 34a_100102657272_100012180447 [0,0,0,0,0,0|3,0,0]=3 27 B5R0.3 CNC(C)CO 7a_106832991635_100012180447 [0,0,0,0,0,0|3,0,0]=3 28 B5R0.3 CN[C@H](C)CO 2230a_100000737577_200000210301 [0,0,0,0,0,0|3,0,0]=3 29 B5R0.3 COC(C)CF 34a_100016041109_200000210301 [0,0,0,0,0,0|4,0,0]=4 30 B5R0.3 COC(C)CF 7a_100016041109_200000210301 [0,0,0,0,0,0|4,0,0]=4 31 B5R0.3 COC(C)CN 34a_100000210904_200000210301 [0,0,0,0,0,0|4,0,0]=4 32 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [0,0,0,0,0,0|3,0,0]=3 33 B5R0.3 CSC(C)CO 62a_100012180447_200000210301 [0,0,0,0,0,0|3,0,0]=3 34 B5R0.3 CS[C@H](C)CO 62a_100016084084_200000210301 [0,0,0,0,0,0|3,0,0]=3 35 B5R0.3 CS[C@H](C)CO 62a_200000210301_100016084084 [0,0,0,0,0,0|3,0,0]=3 36 B5R0.3 C[C@H](CO)N[13CH3] 2230a_100000737577_200025704644 [0,0,0,0,0,0|3,0,0]=3 37 B5R0.3 C[C@H](CO)S[13CH3] 62a_100016084084_200025704644 [0,0,0,0,0,0|3,0,0]=3 38 B5R0.3 C[C@H](CO)S[13CH3] 62a_200025704644_100016084084 [0,0,0,0,0,0|3,0,0]=3 39 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [0,0,0,0,0,0|1,0,3]=4 40 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.1 CC(C)N[13CH3] 2230a_100138425928_200025704644 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.1 CC(C)N[13CH3] 34a_100138425928_200025704644 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.1 CC(C)O[13CH3] 34a_100000212225_200025704644 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.1 CC(C)S[13CH3] 62a_100000210206_200025704644 [1,0,0,0,0,0|3,0,0]=4 48 B4R0.1 CC(C)S[13CH3] 62a_200025704644_100000210206 [1,0,0,0,0,0|3,0,0]=4 49 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.1 CNC(C)C 2230a_100138425928_200000210301 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.1 CNC(C)C 2230a_106832991635_100000210206 [1,0,0,0,0,0|3,0,0]=4 54 B4R0.1 CNC(C)C 34a_100102657272_100000210206 [1,0,0,0,0,0|3,0,0]=4 55 B4R0.1 CNC(C)C 34a_100138425928_200000210301 [1,0,0,0,0,0|3,0,0]=4 56 B4R0.1 CNC(C)C 7a_106832991635_100000210206 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.1 COC(C)C 34a_100000212225_200000210301 [1,0,0,0,0,0|3,0,0]=4 58 B4R0.1 COC(C)C 34a_100138415774_100000210206 [1,0,0,0,0,0|3,0,0]=4 59 B4R0.1 CSC(C)C 62a_100000210206_200000210301 [1,0,0,0,0,0|3,0,0]=4 60 B4R0.1 CSC(C)C 62a_200000210301_100000210206 [1,0,0,0,0,0|3,0,0]=4 61 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [1,0,0,0,0,0|1,0,1]=3 62 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [1,0,0,0,0,0|3,0,0]=4 63 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [1,0,0,0,0,0|3,0,0]=4 64 B4R0.2 C=CCNC 34a_100102657272_100015514636 [1,0,0,0,0,0|3,0,0]=4 65 B4R0.2 C=CCNC 7a_106832991635_100015514636 [1,0,0,0,0,0|3,0,0]=4 66 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [1,0,0,0,0,0|3,0,0]=4 67 B4R0.2 C=CCOC 34a_100138415774_100015514636 [1,0,0,0,0,0|3,0,0]=4 68 B4R0.2 C=CCOC 34a_200000210373_200000210301 [1,0,0,0,0,0|3,0,0]=4 69 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [1,0,0,0,0,0|3,0,0]=4 70 B4R0.2 C=CCSC 62a_100000210623_200000210301 [1,0,0,0,0,0|3,0,0]=4 71 B4R0.2 C=CCSC 62a_200000210301_100000210623 [1,0,0,0,0,0|3,0,0]=4 72 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [1,0,0,0,0,0|3,0,0]=4 73 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [1,0,0,0,0,0|3,0,0]=4 74 B4R0.2 CCCNC 2230a_106832991635_100000210303 [1,0,0,0,0,0|3,0,0]=4 75 B4R0.2 CCCNC 34a_100102657272_100000210303 [1,0,0,0,0,0|3,0,0]=4 76 B4R0.2 CCCNC 7a_106832991635_100000210303 [1,0,0,0,0,0|3,0,0]=4 77 B4R0.2 CCCOC 34a_100000210258_200000210301 [1,0,0,0,0,0|3,0,0]=4 78 B4R0.2 CCCOC 34a_100138415774_100000210303 [1,0,0,0,0,0|3,0,0]=4 79 B4R0.2 CCCO[13CH3] 34a_100000210258_200025704644 [1,0,0,0,0,0|3,0,0]=4 80 B4R0.2 CCCSC 62a_100000210303_200000210301 [1,0,0,0,0,0|3,0,0]=4 81 B4R0.2 CCCSC 62a_200000210301_100000210303 [1,0,0,0,0,0|3,0,0]=4 82 B4R0.2 CCCS[13CH3] 62a_100000210303_200025704644 [1,0,0,0,0,0|3,0,0]=4 83 B4R0.2 CCCS[13CH3] 62a_200025704644_100000210303 [1,0,0,0,0,0|3,0,0]=4 84 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [1,0,0,0,0,0|2,0,0]=3 85 B4R0.2 CNCC=O 34a_100102657272_200009817547 [1,0,0,0,0,0|2,0,0]=3 86 B4R0.2 CNCC=O 7a_106832991635_200015260668 [1,0,0,0,0,0|2,0,0]=3 87 B4R0.2 CNCCF 2230a_106832991635_100011217306 [1,0,0,0,0,0|3,0,0]=4 88 B4R0.2 CNCCF 34a_100000724931_200000210301 [1,0,0,0,0,0|3,0,0]=4 89 B4R0.2 CNCCF 34a_100102657272_100011217306 [1,0,0,0,0,0|3,0,0]=4 90 B4R0.2 CNCCF 7a_106832991635_100011217306 [1,0,0,0,0,0|3,0,0]=4 91 B4R0.2 CNCCO 2230a_100016997473_200000210301 [1,0,0,0,0,0|2,0,0]=3 92 B4R0.2 CNCCO 2230a_106832991635_100000211926 [1,0,0,0,0,0|2,0,0]=3 93 B4R0.2 CNCCO 34a_100016990907_200000210301 [1,0,0,0,0,0|2,0,0]=3 94 B4R0.2 CNCCO 34a_100102657272_100000211926 [1,0,0,0,0,0|2,0,0]=3 95 B4R0.2 CNCCO 7a_106832991635_100000211926 [1,0,0,0,0,0|2,0,0]=3 96 B4R0.2 COCC=O 34a_100138415774_200009817547 [1,0,0,0,0,0|2,0,0]=3 97 B4R0.2 COCCBr 34a_100000211926_200000210301 [1,0,0,0,0,0|3,0,0]=4 98 B4R0.2 COCCF 34a_100138415774_100011217306 [1,0,0,0,0,0|3,0,0]=4 99 B4R0.2 COCCN 34a_100000210304_200000210301 [1,0,0,0,0,0|3,0,0]=4 100 B4R0.2 COCCO 34a_100138415774_100000211926 [1,0,0,0,0,0|2,0,0]=3 101 B4R0.2 CSCC=O 62a_200000210301_200015260668 [1,0,0,0,0,0|2,0,0]=3 102 B4R0.2 CSCC=O 62a_200015260668_200000210301 [1,0,0,0,0,0|2,0,0]=3 103 B4R0.2 CSCCF 62a_100011217306_200000210301 [1,0,0,0,0,0|3,0,0]=4 104 B4R0.2 CSCCF 62a_200000210301_100011217306 [1,0,0,0,0,0|3,0,0]=4 105 B4R0.2 CSCCO 62a_100000211926_200000210301 [1,0,0,0,0,0|2,0,0]=3 106 B4R0.2 CSCCO 62a_200000210301_100000211926 [1,0,0,0,0,0|2,0,0]=3 107 B4R0.2 [13CH3]NCCF 34a_100000724931_200025704644 [1,0,0,0,0,0|3,0,0]=4 108 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [1,0,0,0,0,0|2,0,0]=3 109 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [1,0,0,0,0,0|2,0,0]=3 110 B4R0.2 [13CH3]OCCBr 34a_100000211926_200025704644 [1,0,0,0,0,0|3,0,0]=4 111 B4R0.2 [13CH3]OCCN 34a_100000210304_200025704644 [1,0,0,0,0,0|3,0,0]=4 112 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [1,0,0,0,0,0|2,0,0]=3 113 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [1,0,0,0,0,0|2,0,0]=3 114 B4R0.2 [13CH3]SCCF 62a_100011217306_200025704644 [1,0,0,0,0,0|3,0,0]=4 115 B4R0.2 [13CH3]SCCF 62a_200025704644_100011217306 [1,0,0,0,0,0|3,0,0]=4 116 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [1,0,0,0,0,0|2,0,0]=3 117 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [1,0,0,0,0,0|2,0,0]=3 118 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [0,1,0,0,0,0|1,0,2]=4 119 B6R0.1 C=CC(C)COC 34a_100011215527_200000210301 [0,1,0,0,0,0|2,0,0]=3 120 B6R0.1 C=CC(C)COC 7a_100011215527_200000210301 [0,1,0,0,0,0|2,0,0]=3 121 B6R0.1 C=CC(C)CO[13CH3] 34a_100011215527_200025704644 [0,1,0,0,0,0|2,0,0]=3 122 B6R0.1 C=CC(C)CO[13CH3] 7a_100011215527_200025704644 [0,1,0,0,0,0|2,0,0]=3 123 B6R0.1 C=CC(C)OCC 34a_100000695699_100000210202 [0,1,0,0,0,0|3,0,0]=4 124 B6R0.1 C=CC(C)OCF 34a_100000695699_100015361967 [0,1,0,0,0,0|3,0,0]=4 125 B6R0.1 C=CC(C)SCC 62a_100011215867_100000210202 [0,1,0,0,0,0|3,0,0]=4 126 B6R0.1 C=CC(C)SCF 62a_100011215867_100015361967 [0,1,0,0,0,0|3,0,0]=4 127 B6R0.1 C=CC(O)CNC 2230a_106832991635_100000730141 [0,1,0,0,0,0|2,0,0]=3 128 B6R0.1 C=CC(O)CNC 34a_100102657272_100000730141 [0,1,0,0,0,0|2,0,0]=3 129 B6R0.1 C=CC(O)CNC 7a_106832991635_100000730141 [0,1,0,0,0,0|2,0,0]=3 130 B6R0.1 C=CC(O)COC 34a_100138415774_100000730141 [0,1,0,0,0,0|1,0,0]=2 131 B6R0.1 C=CC(O)CSC 62a_100000730141_200000210301 [0,1,0,0,0,0|1,1,0]=3 132 B6R0.1 C=CC(O)CSC 62a_200000210301_100000730141 [0,1,0,0,0,0|1,1,0]=3 133 B6R0.1 C=CC(O)CS[13CH3] 62a_100000730141_200025704644 [0,1,0,0,0,0|1,1,0]=3 134 B6R0.1 C=CC(O)CS[13CH3] 62a_200025704644_100000730141 [0,1,0,0,0,0|1,1,0]=3 135 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [0,1,0,0,0,0|1,0,2]=4 136 B6R0.1 C=C[C@H](N)COC 34a_100016989147_200000210301 [0,1,0,0,0,0|2,0,0]=3 137 B6R0.1 C=C[C@H](N)CO[13CH3] 34a_100016989147_200025704644 [0,1,0,0,0,0|2,0,0]=3 138 B6R0.1 CC(CCO)S[13CH3] 62a_100009893172_200025704644 [0,1,0,0,0,0|3,0,0]=4 139 B6R0.1 CC(CCO)S[13CH3] 62a_200025704644_100009893172 [0,1,0,0,0,0|3,0,0]=4 140 B6R0.1 CC(CN)CO[13CH3] 34a_100000744482_200025704644 [0,1,0,0,0,0|2,0,1]=4 141 B6R0.1 CC(CO)CN[13CH3] 34a_100000744482_200025704644 [0,1,0,0,0,0|2,0,1]=4 142 B6R0.1 CC(CO)SCF 62a_100012180447_100015361967 [0,1,0,0,0,0|2,0,1]=4 143 B6R0.1 CCC(C)COC 34a_100138415774_100000748023 [0,1,0,0,0,0|2,0,1]=4 144 B6R0.1 CCC(O)CNC 2230a_100011218483_200000210301 [0,1,0,0,0,0|2,0,1]=4 145 B6R0.1 CCC(O)CNC 2230a_106832991635_100011218378 [0,1,0,0,0,0|2,0,1]=4 146 B6R0.1 CCC(O)CNC 34a_100102657272_100011218378 [0,1,0,0,0,0|2,0,1]=4 147 B6R0.1 CCC(O)CNC 7a_106832991635_100011218378 [0,1,0,0,0,0|2,0,1]=4 148 B6R0.1 CCC(O)CN[13CH3] 2230a_100011218483_200025704644 [0,1,0,0,0,0|2,0,1]=4 149 B6R0.1 CCC(O)COC 34a_100138415774_100011218378 [0,1,0,0,0,0|1,0,1]=3 150 B6R0.1 CCC(O)CSC 62a_100011218378_200000210301 [0,1,0,0,0,0|1,1,1]=4 151 B6R0.1 CCC(O)CSC 62a_200000210301_100011218378 [0,1,0,0,0,0|1,1,1]=4 152 B6R0.1 CCC(O)CS[13CH3] 62a_100011218378_200025704644 [0,1,0,0,0,0|1,1,1]=4 153 B6R0.1 CCC(O)CS[13CH3] 62a_200025704644_100011218378 [0,1,0,0,0,0|1,1,1]=4 154 B6R0.1 CCN(C)CC=O 2230a_100000225621_200015260668 [0,1,0,0,0,0|3,0,0]=4 155 B6R0.1 CCN(C)CC=O 269982a_100000225621_200015260668 [0,1,0,0,0,0|3,0,0]=4 156 B6R0.1 CCNC(C)CO 2230a_100015525214_100012180447 [0,1,0,0,0,0|2,0,1]=4 157 B6R0.1 CCN[C@H](C)CO 2230a_100000737577_100000210202 [0,1,0,0,0,0|2,0,1]=4 158 B6R0.1 CCOC(C)CO 34a_100121572206_100012180447 [0,1,0,0,0,0|2,0,1]=4 159 B6R0.1 CCSC(C)CO 62a_100012180447_100000210202 [0,1,0,0,0,0|2,0,1]=4 160 B6R0.1 CCS[C@H](C)CO 62a_100000210202_100016084084 [0,1,0,0,0,0|2,0,1]=4 161 B6R0.1 CCS[C@H](C)CO 62a_100016084084_100000210202 [0,1,0,0,0,0|2,0,1]=4 162 B6R0.1 CC[C@H](C)COC 34a_100138415774_100009816398 [0,1,0,0,0,0|2,0,1]=4 163 B6R0.1 CC[C@H](C)COC 7a_100009816381_200000210301 [0,1,0,0,0,0|2,0,1]=4 164 B6R0.1 CC[C@H](C)CO[13CH3] 7a_100009816381_200025704644 [0,1,0,0,0,0|2,0,1]=4 165 B6R0.1 CNC(C)CCO 2230a_106832991635_100009893172 [0,1,0,0,0,0|3,0,0]=4 166 B6R0.1 CNC(C)CCO 34a_100102657272_100009893172 [0,1,0,0,0,0|3,0,0]=4 167 B6R0.1 CNC(C)CCO 7a_106832991635_100009893172 [0,1,0,0,0,0|3,0,0]=4 168 B6R0.1 CNC(C)COC 2230a_106832991635_100000765312 [0,1,0,0,0,0|3,0,0]=4 169 B6R0.1 CNC(C)COC 270004a_106832991635_100000749346 [0,1,0,0,0,0|3,0,0]=4 170 B6R0.1 CNC(C)COC 34a_100102657272_100000765312 [0,1,0,0,0,0|3,0,0]=4 171 B6R0.1 CNC(C)COC 7a_106832991635_100000765312 [0,1,0,0,0,0|3,0,0]=4 172 B6R0.1 CNCC(C)CO 34a_100000744482_200000210301 [0,1,0,0,0,0|2,0,1]=4 173 B6R0.1 CNCC(O)CO 2230a_106832991635_100011219619 [0,1,0,0,0,0|1,0,1]=3 174 B6R0.1 CNCC(O)CO 34a_100102657272_100011219619 [0,1,0,0,0,0|1,0,1]=3 175 B6R0.1 CNCC(O)CO 7a_106832991635_100011219619 [0,1,0,0,0,0|1,0,1]=3 176 B6R0.1 CNC[C@@H](C)CO 2230a_106832991635_100000059175 [0,1,0,0,0,0|2,0,1]=4 177 B6R0.1 CNC[C@@H](C)CO 34a_100102657272_100000059175 [0,1,0,0,0,0|2,0,1]=4 178 B6R0.1 CNC[C@@H](C)CO 7a_106832991635_100000059175 [0,1,0,0,0,0|2,0,1]=4 179 B6R0.1 CNC[C@@H](F)CO 34a_100015665980_200000210301 [0,1,0,0,0,0|2,0,1]=4 180 B6R0.1 CNC[C@@H](O)CF 2230a_106832991635_100015614560 [0,1,0,0,0,0|2,0,1]=4 181 B6R0.1 CNC[C@@H](O)CF 34a_100102657272_100015614560 [0,1,0,0,0,0|2,0,1]=4 182 B6R0.1 CNC[C@@H](O)CF 7a_106832991635_100015614560 [0,1,0,0,0,0|2,0,1]=4 183 B6R0.1 CNC[C@@H](O)CO 2230a_106832991635_100009815848 [0,1,0,0,0,0|1,0,1]=3 184 B6R0.1 CNC[C@@H](O)CO 34a_100102657272_100009815848 [0,1,0,0,0,0|1,0,1]=3 185 B6R0.1 CNC[C@@H](O)CO 7a_106832991635_100009815848 [0,1,0,0,0,0|1,0,1]=3 186 B6R0.1 CNC[C@H](O)CO 2230a_100020644852_200000210301 [0,1,0,0,0,0|1,0,1]=3 187 B6R0.1 CN[C@H](C)CCO 2230a_100000706166_200000210301 [0,1,0,0,0,0|3,0,0]=4 188 B6R0.1 CN[C@H](C)CCO 34a_100000706166_200000210301 [0,1,0,0,0,0|3,0,0]=4 189 B6R0.1 CN[C@H](C)COC 2230a_100000764878_200000210301 [0,1,0,0,0,0|3,0,0]=4 190 B6R0.1 COC(C)CCO 34a_100138415774_100009893172 [0,1,0,0,0,0|3,0,0]=4 191 B6R0.1 COC(C)CO[13CH3] 34a_100000690652_200025704644 [0,1,0,0,0,0|3,0,0]=4 192 B6R0.1 COCC(C)CN 34a_100000744482_200000210301 [0,1,0,0,0,0|2,0,1]=4 193 B6R0.1 COCC(C)OC 34a_100000690652_200000210301 [0,1,0,0,0,0|3,0,0]=4 194 B6R0.1 COCC(C)OC 34a_100138415774_100000765312 [0,1,0,0,0,0|3,0,0]=4 195 B6R0.1 COCC(C)SC 62a_100000765312_200000210301 [0,1,0,0,0,0|3,0,0]=4 196 B6R0.1 COCC(C)SC 62a_200000210301_100000765312 [0,1,0,0,0,0|3,0,0]=4 197 B6R0.1 COCC(C)S[13CH3] 62a_100000765312_200025704644 [0,1,0,0,0,0|3,0,0]=4 198 B6R0.1 COCC(C)S[13CH3] 62a_200025704644_100000765312 [0,1,0,0,0,0|3,0,0]=4 199 B6R0.1 COCC(Cl)CCl 34a_100000033668_200000210301 [0,1,0,0,0,0|2,0,1]=4 200 B6R0.1 COCC(O)CO 34a_100138415774_100011219619 [0,1,0,0,0,0|0,0,2]=3 201 B6R0.1 COC[C@@H](C)CO 34a_100138415774_100000059175 [0,1,0,0,0,0|1,0,2]=4 202 B6R0.1 COC[C@@H](C)N[13CH3] 2230a_100000764878_200025704644 [0,1,0,0,0,0|3,0,0]=4 203 B6R0.1 COC[C@@H](C)OC 34a_100011934205_200000210301 [0,1,0,0,0,0|3,0,0]=4 204 B6R0.1 COC[C@@H](C)O[13CH3] 34a_100011934205_200025704644 [0,1,0,0,0,0|3,0,0]=4 205 B6R0.1 COC[C@@H](O)CF 34a_100138415774_100015614560 [0,1,0,0,0,0|1,0,1]=3 206 B6R0.1 COC[C@@H](O)CO 34a_100138415774_100009815848 [0,1,0,0,0,0|0,0,2]=3 207 B6R0.1 COC[C@H](F)CN 34a_100015665980_200000210301 [0,1,0,0,0,0|2,0,1]=4 208 B6R0.1 CSC(C)CCO 62a_100009893172_200000210301 [0,1,0,0,0,0|3,0,0]=4 209 B6R0.1 CSC(C)CCO 62a_200000210301_100009893172 [0,1,0,0,0,0|3,0,0]=4 210 B6R0.1 CSCC(O)CO 62a_100011219619_200000210301 [0,1,0,0,0,0|0,1,1]=3 211 B6R0.1 CSCC(O)CO 62a_200000210301_100011219619 [0,1,0,0,0,0|0,1,1]=3 212 B6R0.1 CSC[C@@H](C)CO 62a_100000059175_200000210301 [0,1,0,0,0,0|1,1,1]=4 213 B6R0.1 CSC[C@@H](C)CO 62a_200000210301_100000059175 [0,1,0,0,0,0|1,1,1]=4 214 B6R0.1 CSC[C@@H](O)CF 62a_100015614560_200000210301 [0,1,0,0,0,0|1,1,1]=4 215 B6R0.1 CSC[C@@H](O)CF 62a_200000210301_100015614560 [0,1,0,0,0,0|1,1,1]=4 216 B6R0.1 CSC[C@@H](O)CO 62a_100009815848_200000210301 [0,1,0,0,0,0|0,1,1]=3 217 B6R0.1 CSC[C@@H](O)CO 62a_200000210301_100009815848 [0,1,0,0,0,0|0,1,1]=3 218 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_100000059175_200025704644 [0,1,0,0,0,0|1,1,1]=4 219 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_200025704644_100000059175 [0,1,0,0,0,0|1,1,1]=4 220 B6R0.1 C[C@H](CCO)N[13CH3] 2230a_100000706166_200025704644 [0,1,0,0,0,0|3,0,0]=4 221 B6R0.1 C[C@H](CCO)N[13CH3] 34a_100000706166_200025704644 [0,1,0,0,0,0|3,0,0]=4 222 B6R0.1 C[C@H](CO)SCF 62a_100015361967_100016084084 [0,1,0,0,0,0|2,0,1]=4 223 B6R0.1 C[C@H](CO)SCF 62a_100016084084_100015361967 [0,1,0,0,0,0|2,0,1]=4 224 B6R0.1 [13CH3]NC[C@@H](F)CO 34a_100015665980_200025704644 [0,1,0,0,0,0|2,0,1]=4 225 B6R0.1 [13CH3]NC[C@H](O)CO 2230a_100020644852_200025704644 [0,1,0,0,0,0|1,0,1]=3 226 B6R0.1 [13CH3]OCC(Cl)CCl 34a_100000033668_200025704644 [0,1,0,0,0,0|2,0,1]=4 227 B6R0.1 [13CH3]OC[C@H](F)CN 34a_100015665980_200025704644 [0,1,0,0,0,0|2,0,1]=4 228 B6R0.1 [13CH3]SCC(O)CO 62a_100011219619_200025704644 [0,1,0,0,0,0|0,1,1]=3 229 B6R0.1 [13CH3]SCC(O)CO 62a_200025704644_100011219619 [0,1,0,0,0,0|0,1,1]=3 230 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_100015614560_200025704644 [0,1,0,0,0,0|1,1,1]=4 231 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_200025704644_100015614560 [0,1,0,0,0,0|1,1,1]=4 232 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_100009815848_200025704644 [0,1,0,0,0,0|0,1,1]=3 233 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_200025704644_100009815848 [0,1,0,0,0,0|0,1,1]=3 234 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [0,1,0,0,0,0|2,0,1]=4 235 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [0,1,0,0,0,0|2,0,1]=4 236 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [0,1,0,0,0,0|2,0,1]=4 237 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [0,1,0,0,0,0|2,0,1]=4 238 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [0,1,0,0,0,0|2,0,1]=4 239 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,1,0,0,0,0|3,0,0]=4 240 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [0,1,0,0,0,0|3,0,0]=4 241 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [0,1,0,0,0,0|3,0,0]=4 242 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,1,0,0,0,0|0,0,0]=1 243 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [0,1,0,0,0,0|2,0,1]=4 244 B6R0.3 CC(CO)N(C)C 2230a_100000693034_200000210301 [0,1,0,0,0,0|3,0,0]=4 245 B6R0.3 CC(CO)N(C)C 2230a_100102631434_100012180447 [0,1,0,0,0,0|3,0,0]=4 246 B6R0.3 CC(CO)N(C)C 269982a_100000693034_200000210301 [0,1,0,0,0,0|3,0,0]=4 247 B6R0.3 CC(CO)N(C)[13CH3] 2230a_100000693034_200025704644 [0,1,0,0,0,0|3,0,0]=4 248 B6R0.3 CC(CO)N(C)[13CH3] 269982a_100000693034_200025704644 [0,1,0,0,0,0|3,0,0]=4 249 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [0,1,0,0,0,0|3,0,0]=4 250 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [0,1,0,0,0,0|3,0,0]=4 251 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,1,0,0,0,0|2,0,0]=3 252 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,1,0,0,0,0|2,0,0]=3 253 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,1,0,0,0,0|2,0,0]=3 254 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,1,0,0,0,0|1,0,0]=2 255 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,1,0,0,0,0|1,0,0]=2 256 B6R0.3 CCN(C)C(=O)C 11a_100000225621_100015343762 [0,1,0,0,0,0|3,0,0]=4 257 B6R0.3 CCN(C)C(=O)C 1626a_100000225621_100015343762 [0,1,0,0,0,0|3,0,0]=4 258 B6R0.3 CCN(C)C(=O)C 240690a_100000225621_100015343762 [0,1,0,0,0,0|3,0,0]=4 259 B6R0.3 CCN(C)C(=O)C 527a_100000225621_100103153847 [0,1,0,0,0,0|3,0,0]=4 260 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [0,1,0,0,0,0|3,0,0]=4 261 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [0,1,0,0,0,0|3,0,0]=4 262 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [0,1,0,0,0,0|3,0,0]=4 263 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [0,1,0,0,0,0|3,0,0]=4 264 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [0,1,0,0,0,0|3,0,0]=4 265 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [0,1,0,0,0,0|3,0,0]=4 266 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [0,1,0,0,0,0|3,0,0]=4 267 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [0,1,0,0,0,0|3,0,0]=4 268 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [0,1,0,0,0,0|3,0,0]=4 269 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,1,0,0,0,0|3,0,0]=4 270 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [0,1,0,0,0,0|3,0,0]=4 271 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [0,1,0,0,0,0|3,0,0]=4 272 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,1,0,0,0,0|3,0,0]=4 273 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,1,0,0,0,0|3,0,0]=4 274 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,1,0,0,0,0|3,0,0]=4 275 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,1,0,0,0,0|3,0,0]=4 276 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,1,0,0,0,0|3,0,0]=4 277 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,1,0,0,0,0|3,0,0]=4 278 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,1,0,0,0,0|3,0,0]=4 279 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,1,0,0,0,0|3,0,0]=4 280 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,1,0,0,0,0|3,0,0]=4 281 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [0,1,0,0,0,0|3,0,0]=4 282 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [0,1,0,0,0,0|3,0,0]=4 283 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [0,1,0,0,0,0|3,0,0]=4 284 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [0,1,0,0,0,0|3,0,0]=4 285 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [0,1,0,0,0,0|3,0,0]=4 286 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [0,1,0,0,0,0|3,0,0]=4 287 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [0,1,0,0,0,0|3,0,0]=4 288 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [0,1,0,0,0,0|3,0,0]=4 289 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [0,1,0,0,0,0|3,0,0]=4 290 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [0,1,0,0,0,0|3,0,0]=4 291 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [0,1,0,0,0,0|3,0,0]=4 292 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [0,1,0,0,0,0|3,0,0]=4 293 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,1,0,0,0,0|3,0,0]=4 294 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,1,0,0,0,0|3,0,0]=4 295 B6R0.3 C[C@H](CO)N(C)C 269982a_100102631434_100016084084 [0,1,0,0,0,0|3,0,0]=4 296 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,1,0,0,0,0|3,0,0]=4 297 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,1,0,0,0,0|3,0,0]=4 298 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,1,0,0,0,0|0,0,0]=1 299 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [0,1,0,0,0,0|3,0,0]=4 300 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [0,1,0,0,0,0|3,0,0]=4 301 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [0,1,0,0,0,0|3,0,0]=4 302 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [0,1,0,0,0,0|3,0,0]=4 303 B6R0.8 CC(C)(CO)N[13CH3] 2230a_100000210608_200025704644 [0,1,0,0,0,0|3,0,0]=4 304 B6R0.8 CNC(C)(C)CO 2230a_100000210608_200000210301 [0,1,0,0,0,0|3,0,0]=4 305 B6R0.8 CSC(F)(F)CO 62a_100011217949_200000210301 [0,1,0,0,0,0|3,0,0]=4 306 B6R0.8 CSC(F)(F)CO 62a_200000210301_100011217949 [0,1,0,0,0,0|3,0,0]=4 307 B6R0.8 [13CH3]SC(F)(F)CO 62a_100011217949_200025704644 [0,1,0,0,0,0|3,0,0]=4 308 B6R0.8 [13CH3]SC(F)(F)CO 62a_200025704644_100011217949 [0,1,0,0,0,0|3,0,0]=4 309 B6R0.9 C#CC(CC)OC 34a_100000758843_200000210301 [0,1,0,0,0,0|2,0,1]=4 310 B6R0.9 C#CC(CC)OC 7a_100000758843_200000210301 [0,1,0,0,0,0|2,0,1]=4 311 B6R0.9 C#CC(CC)O[13CH3] 34a_100000758843_200025704644 [0,1,0,0,0,0|2,0,1]=4 312 B6R0.9 C#CC(CC)O[13CH3] 7a_100000758843_200025704644 [0,1,0,0,0,0|2,0,1]=4 313 B6R0.9 C=CC(C=C)OC 34a_100000033096_200000210301 [0,1,0,0,0,0|2,0,1]=4 314 B6R0.9 C=CC(C=C)O[13CH3] 34a_100000033096_200025704644 [0,1,0,0,0,0|2,0,1]=4 315 B6R0.9 C=CC(CC)OC 34a_100000766422_200000210301 [0,1,0,0,0,0|2,0,0]=3 316 B6R0.9 C=CC(CC)OC 7a_100000766422_200000210301 [0,1,0,0,0,0|2,0,0]=3 317 B6R0.9 C=CC(CC)O[13CH3] 34a_100000766422_200025704644 [0,1,0,0,0,0|2,0,0]=3 318 B6R0.9 C=CC(CC)O[13CH3] 7a_100000766422_200025704644 [0,1,0,0,0,0|2,0,0]=3 319 B6R0.9 C=C[C@@H](CO)NC 2230a_100016989147_200000210301 [0,1,0,0,0,0|2,0,0]=3 320 B6R0.9 C=C[C@@H](CO)NC 34a_100016989147_200000210301 [0,1,0,0,0,0|2,0,0]=3 321 B6R0.9 C=C[C@@H](CO)N[13CH3] 2230a_100016989147_200025704644 [0,1,0,0,0,0|2,0,0]=3 322 B6R0.9 C=C[C@@H](CO)N[13CH3] 34a_100016989147_200025704644 [0,1,0,0,0,0|2,0,0]=3 323 B6R0.9 CCC(CC)OC 7a_100000688536_200000210301 [0,1,0,0,0,0|2,0,1]=4 324 B6R0.9 CCC(CC)O[13CH3] 7a_100000688536_200025704644 [0,1,0,0,0,0|2,0,1]=4 325 B6R0.9 CC[C@@H](CO)NC 2230a_100000709445_200000210301 [0,1,0,0,0,0|2,0,1]=4 326 B6R0.9 CC[C@@H](CO)N[13CH3] 2230a_100000709445_200025704644 [0,1,0,0,0,0|2,0,1]=4 327 B6R0.9 CNC(C=O)C=O 2230a_106832991635_100000736813 [0,1,0,0,0,0|1,0,2]=4 328 B6R0.9 CNC(C=O)C=O 34a_100102657272_100000736813 [0,1,0,0,0,0|1,0,2]=4 329 B6R0.9 CNC(CO)CO 2230a_100000759517_200000210301 [0,1,0,0,0,0|2,0,0]=3 330 B6R0.9 COC(C=O)C=O 34a_100138415774_100000736813 [0,1,0,0,0,0|0,0,2]=3 331 B6R0.9 COC(CCl)CCl 7a_100000737055_200000210301 [0,1,0,0,0,0|2,0,1]=4 332 B6R0.9 COC(CF)CF 34a_100000032261_200000210301 [0,1,0,0,0,0|2,0,1]=4 333 B6R0.9 COC(CF)CF 7a_100000032261_200000210301 [0,1,0,0,0,0|2,0,1]=4 334 B6R0.9 COC(CN)CN 34a_100000031598_200000210301 [0,1,0,0,0,0|2,0,1]=4 335 B6R0.9 CO[C@@H](CF)CCl 34a_100015614560_200000210301 [0,1,0,0,0,0|2,0,1]=4 336 B6R0.9 CO[C@@H](CF)CCl 7a_100015614560_200000210301 [0,1,0,0,0,0|2,0,1]=4 337 B6R0.9 CSC(C=O)C=O 62a_100000736813_200000210301 [0,1,0,0,0,0|0,1,2]=4 338 B6R0.9 CSC(C=O)C=O 62a_200000210301_100000736813 [0,1,0,0,0,0|0,1,2]=4 339 B6R0.9 [13CH3]NC(CO)CO 2230a_100000759517_200025704644 [0,1,0,0,0,0|2,0,0]=3 340 B6R0.9 [13CH3]OC(CCl)CCl 7a_100000737055_200025704644 [0,1,0,0,0,0|2,0,1]=4 341 B6R0.9 [13CH3]OC(CF)CF 34a_100000032261_200025704644 [0,1,0,0,0,0|2,0,1]=4 342 B6R0.9 [13CH3]OC(CF)CF 7a_100000032261_200025704644 [0,1,0,0,0,0|2,0,1]=4 343 B6R0.9 [13CH3]OC(CN)CN 34a_100000031598_200025704644 [0,1,0,0,0,0|2,0,1]=4 344 B6R0.9 [13CH3]O[C@@H](CF)CCl 34a_100015614560_200025704644 [0,1,0,0,0,0|2,0,1]=4 345 B6R0.9 [13CH3]O[C@@H](CF)CCl 7a_100015614560_200025704644 [0,1,0,0,0,0|2,0,1]=4 346 B6R0.9 [13CH3]SC(C=O)C=O 62a_100000736813_200025704644 [0,1,0,0,0,0|0,1,2]=4 347 B6R0.9 [13CH3]SC(C=O)C=O 62a_200025704644_100000736813 [0,1,0,0,0,0|0,1,2]=4 348 B6R1.2 Oc1ccoc1 271570a_203496583355_100011215275 [0,0,0,1,0,0|1,0,2]=4 349 B6R1.2 Oc1cnoc1 271570a_203496583355_100009815712 [0,0,0,1,0,0|1,0,2]=4 350 B6R1.6 CNC1COC1 2230a_100016991112_200000210301 [0,0,0,1,0,0|3,0,0]=4 351 B6R1.6 CNC1COC1 34a_100102657272_100009818527 [0,0,0,1,0,0|3,0,0]=4 352 B6R1.6 CNC1COC1 7a_106832991635_100009818527 [0,0,0,1,0,0|3,0,0]=4 353 B6R1.6 COC1COC1 34a_100138415774_100009818527 [0,0,0,1,0,0|3,0,0]=4 354 B6R1.6 CSC1COC1 62a_200000210301_100009818527 [0,0,0,1,0,0|3,0,0]=4 355 B6R1.6 [13CH3]NC1COC1 2230a_100016991112_200025704644 [0,0,0,1,0,0|3,0,0]=4 356 B6R1.6 [13CH3]SC1COC1 62a_200025704644_100009818527 [0,0,0,1,0,0|3,0,0]=4 357 B3R0.1 CCNC 2230a_100015525214_200000210301 [2,0,0,0,0,0|2,0,0]=4 358 B3R0.1 CCNC 2230a_106832991635_100000210202 [2,0,0,0,0,0|2,0,0]=4 359 B3R0.1 CCNC 34a_100102657272_100000210202 [2,0,0,0,0,0|2,0,0]=4 360 B3R0.1 CCNC 7a_106832991635_100000210202 [2,0,0,0,0,0|2,0,0]=4 361 B3R0.1 CCN[13CH3] 2230a_100015525214_200025704644 [2,0,0,0,0,0|2,0,0]=4 362 B3R0.1 CCOC 34a_100121572206_200000210301 [2,0,0,0,0,0|2,0,0]=4 363 B3R0.1 CCOC 34a_100138415774_100000210202 [2,0,0,0,0,0|2,0,0]=4 364 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [2,0,0,0,0,0|2,0,0]=4 365 B3R0.1 CCSC 62a_100000210202_200000210301 [2,0,0,0,0,0|2,0,0]=4 366 B3R0.1 CCSC 62a_200000210301_100000210202 [2,0,0,0,0,0|2,0,0]=4 367 B3R0.1 CCS[13CH3] 62a_100000210202_200025704644 [2,0,0,0,0,0|2,0,0]=4 368 B3R0.1 CCS[13CH3] 62a_200025704644_100000210202 [2,0,0,0,0,0|2,0,0]=4 369 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [2,0,0,0,0,0|1,0,1]=4 370 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [2,0,0,0,0,0|1,0,1]=4 371 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [1,1,0,0,0,0|1,0,1]=4 372 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [1,1,0,0,0,0|1,0,1]=4 373 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [1,1,0,0,0,0|1,0,1]=4 374 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [1,1,0,0,0,0|1,0,1]=4 375 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [1,1,0,0,0,0|1,0,1]=4 376 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [1,1,0,0,0,0|1,0,1]=4 377 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,1,0,0,0,0|1,0,1]=4 378 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,1,0,0,0,0|1,0,1]=4 379 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,1,0,0,0,0|1,0,1]=4 380 B5R0.1 CC(Br)CO[13CH3] 34a_100012180447_200025704644 [1,1,0,0,0,0|1,0,1]=4 381 B5R0.1 CC(C)CO[13CH3] 34a_100000210257_200025704644 [1,1,0,0,0,0|1,0,1]=4 382 B5R0.1 CC(F)CO[13CH3] 34a_100015925927_200025704644 [1,1,0,0,0,0|1,0,1]=4 383 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [1,1,0,0,0,0|1,0,1]=4 384 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [1,1,0,0,0,0|1,0,1]=4 385 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [1,1,0,0,0,0|0,1,1]=4 386 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [1,1,0,0,0,0|0,1,1]=4 387 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [1,1,0,0,0,0|2,0,0]=4 388 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [1,1,0,0,0,0|2,0,0]=4 389 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,1,0,0,0,0|1,0,1]=4 390 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [1,1,0,0,0,0|1,0,1]=4 391 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [1,1,0,0,0,0|1,0,1]=4 392 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [1,1,0,0,0,0|1,0,1]=4 393 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [1,1,0,0,0,0|1,0,1]=4 394 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [1,1,0,0,0,0|1,0,1]=4 395 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [1,1,0,0,0,0|1,0,1]=4 396 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [1,1,0,0,0,0|1,0,1]=4 397 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [1,1,0,0,0,0|1,0,1]=4 398 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,1,0,0,0,0|1,0,1]=4 399 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,1,0,0,0,0|1,0,1]=4 400 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,1,0,0,0,0|1,0,1]=4 401 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,1,0,0,0,0|1,0,1]=4 402 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,1,0,0,0,0|0,0,2]=4 403 B5R0.1 COCC(C)Br 34a_100012180447_200000210301 [1,1,0,0,0,0|1,0,1]=4 404 B5R0.1 COCC(C)C 34a_100000210257_200000210301 [1,1,0,0,0,0|1,0,1]=4 405 B5R0.1 COCC(C)C 34a_100138415774_100000210624 [1,1,0,0,0,0|1,0,1]=4 406 B5R0.1 COCC(C)F 34a_100015925927_200000210301 [1,1,0,0,0,0|1,0,1]=4 407 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [1,1,0,0,0,0|0,0,1]=3 408 B5R0.1 COCC(F)F 34a_100000743014_200000210301 [1,1,0,0,0,0|2,0,0]=4 409 B5R0.1 COCC(F)F 34a_100138415774_100011934356 [1,1,0,0,0,0|2,0,0]=4 410 B5R0.1 COC[C@@H](C)Cl 34a_100016084084_200000210301 [1,1,0,0,0,0|1,0,1]=4 411 B5R0.1 COC[C@@H](C)N 34a_100000737577_200000210301 [1,1,0,0,0,0|1,0,1]=4 412 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [1,1,0,0,0,0|0,0,1]=3 413 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [1,1,0,0,0,0|1,0,1]=4 414 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [1,1,0,0,0,0|0,1,1]=4 415 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [1,1,0,0,0,0|0,1,1]=4 416 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [1,1,0,0,0,0|0,1,1]=4 417 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [1,1,0,0,0,0|0,1,1]=4 418 B5R0.1 C[C@@H](Cl)CO[13CH3] 34a_100016084084_200025704644 [1,1,0,0,0,0|1,0,1]=4 419 B5R0.1 C[C@@H](N)CO[13CH3] 34a_100000737577_200025704644 [1,1,0,0,0,0|1,0,1]=4 420 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [1,1,0,0,0,0|0,1,1]=4 421 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [1,1,0,0,0,0|0,1,1]=4 422 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,1,0,0,0,0|1,0,1]=4 423 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,1,0,0,0,0|1,0,1]=4 424 B5R0.1 [13CH3]OCC(F)F 34a_100000743014_200025704644 [1,1,0,0,0,0|2,0,0]=4 425 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [1,1,0,0,0,0|1,0,1]=4 426 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [1,1,0,0,0,0|1,0,1]=4 427 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [1,1,0,0,0,0|1,0,0]=3 428 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [1,1,0,0,0,0|1,0,0]=3 429 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [1,1,0,0,0,0|1,0,0]=3 430 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [1,1,0,0,0,0|0,0,0]=2 431 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [1,1,0,0,0,0|2,0,0]=4 432 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [1,1,0,0,0,0|2,0,0]=4 433 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [1,1,0,0,0,0|2,0,0]=4 434 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [1,1,0,0,0,0|2,0,0]=4 435 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [1,1,0,0,0,0|0,0,0]=2 436 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [1,1,0,0,0,0|0,0,0]=2 437 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [1,1,0,0,0,0|1,0,0]=3 438 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [1,1,0,0,0,0|1,0,0]=3 439 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [1,1,0,0,0,0|0,0,0]=2 440 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [1,1,0,0,0,0|0,0,0]=2 441 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [1,1,0,0,0,0|0,0,0]=2 442 B5R0.2 C#CCCOC 34a_100011215631_200000210301 [1,1,0,0,0,0|1,0,1]=4 443 B5R0.2 C#CCCOC 34a_100138415774_100000688953 [1,1,0,0,0,0|1,0,1]=4 444 B5R0.2 C#CCCO[13CH3] 34a_100011215631_200025704644 [1,1,0,0,0,0|1,0,1]=4 445 B5R0.2 C/C=C/COC 34a_100016270725_200000210301 [1,1,0,0,0,0|1,0,1]=4 446 B5R0.2 C/C=C/COC 34a_100138415774_100102629194 [1,1,0,0,0,0|1,0,1]=4 447 B5R0.2 C/C=C/CO[13CH3] 34a_100016270725_200025704644 [1,1,0,0,0,0|1,0,1]=4 448 B5R0.2 C=CCCNC 2230a_100015191253_200000210301 [1,1,0,0,0,0|2,0,0]=4 449 B5R0.2 C=CCCNC 2230a_106832991635_100000754431 [1,1,0,0,0,0|2,0,0]=4 450 B5R0.2 C=CCCNC 34a_100102657272_100000754431 [1,1,0,0,0,0|2,0,0]=4 451 B5R0.2 C=CCCNC 7a_106832991635_100000754431 [1,1,0,0,0,0|2,0,0]=4 452 B5R0.2 C=CCCN[13CH3] 2230a_100015191253_200025704644 [1,1,0,0,0,0|2,0,0]=4 453 B5R0.2 C=CCCOC 34a_100011205117_200000210301 [1,1,0,0,0,0|1,0,0]=3 454 B5R0.2 C=CCCOC 34a_100138415774_100000754431 [1,1,0,0,0,0|1,0,0]=3 455 B5R0.2 C=CCCO[13CH3] 34a_100011205117_200025704644 [1,1,0,0,0,0|1,0,0]=3 456 B5R0.2 C=CCCSC 62a_100000754431_200000210301 [1,1,0,0,0,0|1,1,0]=4 457 B5R0.2 C=CCCSC 62a_200000210301_100000754431 [1,1,0,0,0,0|1,1,0]=4 458 B5R0.2 C=CCCS[13CH3] 62a_100000754431_200025704644 [1,1,0,0,0,0|1,1,0]=4 459 B5R0.2 C=CCCS[13CH3] 62a_200025704644_100000754431 [1,1,0,0,0,0|1,1,0]=4 460 B5R0.2 C=CCNCC 2230a_100015525214_100000210623 [1,1,0,0,0,0|2,0,0]=4 461 B5R0.2 C=CCNCC 2230a_100020586998_100000210202 [1,1,0,0,0,0|2,0,0]=4 462 B5R0.2 C=CCOCC 34a_100121572206_100015514636 [1,1,0,0,0,0|2,0,0]=4 463 B5R0.2 C=CCOCC 34a_200000210373_100000210202 [1,1,0,0,0,0|2,0,0]=4 464 B5R0.2 C=CCOCF 34a_200000210373_100015361967 [1,1,0,0,0,0|2,0,0]=4 465 B5R0.2 C=CCSCC 62a_100000210202_100000210623 [1,1,0,0,0,0|2,0,0]=4 466 B5R0.2 C=CCSCC 62a_100000210623_100000210202 [1,1,0,0,0,0|2,0,0]=4 467 B5R0.2 C=CCSCF 62a_100000210623_100015361967 [1,1,0,0,0,0|2,0,0]=4 468 B5R0.2 C=CCSCF 62a_100015361967_100000210623 [1,1,0,0,0,0|2,0,0]=4 469 B5R0.2 CC=CCOC 34a_100138415774_100000070051 [1,1,0,0,0,0|1,0,1]=4 470 B5R0.2 CCCCOC 34a_100000210227_200000210301 [1,1,0,0,0,0|1,0,1]=4 471 B5R0.2 CCCCOC 34a_100138415774_100000210210 [1,1,0,0,0,0|1,0,1]=4 472 B5R0.2 CCCCOC 7a_100000210227_200000210301 [1,1,0,0,0,0|1,0,1]=4 473 B5R0.2 CCCCO[13CH3] 34a_100000210227_200025704644 [1,1,0,0,0,0|1,0,1]=4 474 B5R0.2 CCCCO[13CH3] 7a_100000210227_200025704644 [1,1,0,0,0,0|1,0,1]=4 475 B5R0.2 CCNCC=O 2230a_100015525214_200015260668 [1,1,0,0,0,0|1,0,0]=3 476 B5R0.2 CCNCCO 2230a_100015525214_100000211926 [1,1,0,0,0,0|1,0,1]=4 477 B5R0.2 CCNCCO 2230a_100016997473_100000210202 [1,1,0,0,0,0|1,0,1]=4 478 B5R0.2 CCNCCO 34a_100016990907_100000210202 [1,1,0,0,0,0|1,0,1]=4 479 B5R0.2 CCOCC=O 34a_100121572206_200009817547 [1,1,0,0,0,0|1,0,0]=3 480 B5R0.2 CCOCCO 34a_100121572206_100000211926 [1,1,0,0,0,0|1,0,1]=4 481 B5R0.2 CCSCC=O 62a_100000210202_200015260668 [1,1,0,0,0,0|1,0,0]=3 482 B5R0.2 CCSCC=O 62a_200015260668_100000210202 [1,1,0,0,0,0|1,0,0]=3 483 B5R0.2 CCSCCO 62a_100000210202_100000211926 [1,1,0,0,0,0|1,0,1]=4 484 B5R0.2 CCSCCO 62a_100000211926_100000210202 [1,1,0,0,0,0|1,0,1]=4 485 B5R0.2 CNCCCO 2230a_106832991635_100000230001 [1,1,0,0,0,0|1,0,1]=4 486 B5R0.2 CNCCCO 34a_100102657272_100000230001 [1,1,0,0,0,0|1,0,1]=4 487 B5R0.2 CNCCCO 7a_106832991635_100011215043 [1,1,0,0,0,0|1,0,1]=4 488 B5R0.2 CNCCOC 2230a_100000209980_200000210301 [1,1,0,0,0,0|2,0,0]=4 489 B5R0.2 CNCCOC 2230a_106832991635_100011201679 [1,1,0,0,0,0|2,0,0]=4 490 B5R0.2 CNCCOC 34a_100102657272_100011201679 [1,1,0,0,0,0|2,0,0]=4 491 B5R0.2 CNCCOC 7a_106832991635_100000233755 [1,1,0,0,0,0|2,0,0]=4 492 B5R0.2 COCCCBr 34a_100011217188_200000210301 [1,1,0,0,0,0|1,0,1]=4 493 B5R0.2 COCCCCl 34a_100000230001_200000210301 [1,1,0,0,0,0|1,0,1]=4 494 B5R0.2 COCCCF 34a_100000759539_200000210301 [1,1,0,0,0,0|1,0,1]=4 495 B5R0.2 COCCCF 34a_100138415774_100011934791 [1,1,0,0,0,0|1,0,1]=4 496 B5R0.2 COCCCN 34a_100000182051_200000210301 [1,1,0,0,0,0|1,0,1]=4 497 B5R0.2 COCCCO 34a_100138415774_100000230001 [1,1,0,0,0,0|0,0,2]=4 498 B5R0.2 COCCN[13CH3] 2230a_100000209980_200025704644 [1,1,0,0,0,0|2,0,0]=4 499 B5R0.2 COCCOC 34a_100000210237_200000210301 [1,1,0,0,0,0|2,0,0]=4 500 B5R0.2 COCCOC 34a_100138415774_100011201679 [1,1,0,0,0,0|2,0,0]=4 501 B5R0.2 COCCON 34a_100000700252_200000210301 [1,1,0,0,0,0|2,0,0]=4 502 B5R0.2 COCCO[13CH3] 34a_100000210237_200025704644 [1,1,0,0,0,0|2,0,0]=4 503 B5R0.2 COCCSC 34a_100000230434_200000210301 [1,1,0,0,0,0|2,0,0]=4 504 B5R0.2 COCCSC 34a_100138415774_100000212216 [1,1,0,0,0,0|2,0,0]=4 505 B5R0.2 COCCSC 62a_100000233755_200000210301 [1,1,0,0,0,0|2,0,0]=4 506 B5R0.2 COCCSC 62a_200000210301_100000233755 [1,1,0,0,0,0|2,0,0]=4 507 B5R0.2 COCCSC 7a_100000230434_200000210301 [1,1,0,0,0,0|2,0,0]=4 508 B5R0.2 COCCS[13CH3] 62a_100000233755_200025704644 [1,1,0,0,0,0|2,0,0]=4 509 B5R0.2 COCCS[13CH3] 62a_200025704644_100000233755 [1,1,0,0,0,0|2,0,0]=4 510 B5R0.2 CSCCCO 62a_100011215043_200000210301 [1,1,0,0,0,0|0,1,1]=4 511 B5R0.2 CSCCCO 62a_200000210301_100011215043 [1,1,0,0,0,0|0,1,1]=4 512 B5R0.2 CSCCO[13CH3] 34a_100000230434_200025704644 [1,1,0,0,0,0|2,0,0]=4 513 B5R0.2 CSCCO[13CH3] 7a_100000230434_200025704644 [1,1,0,0,0,0|2,0,0]=4 514 B5R0.2 O=CCSCF 62a_100015361967_200015260668 [1,1,0,0,0,0|1,0,0]=3 515 B5R0.2 O=CCSCF 62a_200015260668_100015361967 [1,1,0,0,0,0|1,0,0]=3 516 B5R0.2 OCCNCF 34a_100016990907_100015361967 [1,1,0,0,0,0|1,0,1]=4 517 B5R0.2 OCCSCF 62a_100000211926_100015361967 [1,1,0,0,0,0|1,0,1]=4 518 B5R0.2 OCCSCF 62a_100015361967_100000211926 [1,1,0,0,0,0|1,0,1]=4 519 B5R0.2 [13CH3]OCCCBr 34a_100011217188_200025704644 [1,1,0,0,0,0|1,0,1]=4 520 B5R0.2 [13CH3]OCCCCl 34a_100000230001_200025704644 [1,1,0,0,0,0|1,0,1]=4 521 B5R0.2 [13CH3]OCCCF 34a_100000759539_200025704644 [1,1,0,0,0,0|1,0,1]=4 522 B5R0.2 [13CH3]OCCCN 34a_100000182051_200025704644 [1,1,0,0,0,0|1,0,1]=4 523 B5R0.2 [13CH3]OCCON 34a_100000700252_200025704644 [1,1,0,0,0,0|2,0,0]=4 524 B5R0.2 [13CH3]SCCCO 62a_100011215043_200025704644 [1,1,0,0,0,0|0,1,1]=4 525 B5R0.2 [13CH3]SCCCO 62a_200025704644_100011215043 [1,1,0,0,0,0|0,1,1]=4 526 B7R0.2 C=CC(O)CN(C)C 2230a_100102631434_100000730141 [0,2,0,0,0,0|2,0,0]=4 527 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,2,0,0,0,0|1,0,0]=3 528 B7R0.2 CC(=O)N[C@H](C)CF 11a_100102880703_100015343762 [0,2,0,0,0,0|2,0,0]=4 529 B7R0.2 CC(=O)N[C@H](C)CF 1626a_100102880703_100015343762 [0,2,0,0,0,0|2,0,0]=4 530 B7R0.2 CC(=O)N[C@H](C)CF 240690a_100102880703_100015343762 [0,2,0,0,0,0|2,0,0]=4 531 B7R0.2 CC(=O)N[C@H](C)CF 527a_100102880703_100103153847 [0,2,0,0,0,0|2,0,0]=4 532 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [0,2,0,0,0,0|1,0,0]=3 533 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [0,2,0,0,0,0|1,0,0]=3 534 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [0,2,0,0,0,0|2,0,0]=4 535 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [0,2,0,0,0,0|2,0,0]=4 536 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [0,2,0,0,0,0|2,0,0]=4 537 B7R0.2 CCC(C)NC(=O)C 11a_100000209981_100015343762 [0,2,0,0,0,0|2,0,0]=4 538 B7R0.2 CCC(C)NC(=O)C 1626a_100000209981_100015343762 [0,2,0,0,0,0|2,0,0]=4 539 B7R0.2 CCC(C)NC(=O)C 240690a_100000209981_100015343762 [0,2,0,0,0,0|2,0,0]=4 540 B7R0.2 CCC(C)NC(=O)C 527a_100000209981_100103153847 [0,2,0,0,0,0|2,0,0]=4 541 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,2,0,0,0,0|1,0,0]=3 542 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,2,0,0,0,0|1,0,0]=3 543 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,2,0,0,0,0|1,0,0]=3 544 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [0,2,0,0,0,0|2,0,0]=4 545 B7R0.2 CN(C)CC(O)CO 2230a_100011216503_200000210301 [0,2,0,0,0,0|1,0,1]=4 546 B7R0.2 CN(C)CC(O)CO 2230a_100102631434_100011219619 [0,2,0,0,0,0|1,0,1]=4 547 B7R0.2 CN(C)CC(O)CO 269982a_100011216503_200000210301 [0,2,0,0,0,0|1,0,1]=4 548 B7R0.2 CN(C)C[C@@H](O)CO 2230a_100102631434_100009815848 [0,2,0,0,0,0|1,0,1]=4 549 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,2,0,0,0,0|2,0,0]=4 550 B7R0.2 CN([13CH3])CC(O)CO 2230a_100011216503_200025704644 [0,2,0,0,0,0|1,0,1]=4 551 B7R0.2 CN([13CH3])CC(O)CO 269982a_100011216503_200025704644 [0,2,0,0,0,0|1,0,1]=4 552 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,2,0,0,0,0|0,0,2]=4 553 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,2,0,0,0,0|0,0,2]=4 554 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,2,0,0,0,0|2,0,0]=4 555 B7R0.3 C=CC(C)COCC 34a_100011215527_100000210202 [0,2,0,0,0,0|2,0,0]=4 556 B7R0.3 C=CC(C)COCC 7a_100011215527_100000210202 [0,2,0,0,0,0|2,0,0]=4 557 B7R0.3 C=CC(C)COCF 34a_100011215527_100015361967 [0,2,0,0,0,0|2,0,0]=4 558 B7R0.3 C=CC(C)COCF 7a_100011215527_100015361967 [0,2,0,0,0,0|2,0,0]=4 559 B7R0.3 C=CC(C)OCCO 34a_100000695699_100000211926 [0,2,0,0,0,0|2,0,0]=4 560 B7R0.3 C=CC(C)SCCO 62a_100011215867_100000211926 [0,2,0,0,0,0|2,0,0]=4 561 B7R0.3 C=CC(C)SCOC 62a_100011215867_100000766300 [0,2,0,0,0,0|2,0,0]=4 562 B7R0.3 C=CC(O)CNCC 2230a_100015525214_100000730141 [0,2,0,0,0,0|2,0,0]=4 563 B7R0.3 C=CC(O)COCC 34a_100121572206_100000730141 [0,2,0,0,0,0|1,0,0]=3 564 B7R0.3 C=CC(O)CSCC 62a_100000210202_100000730141 [0,2,0,0,0,0|1,1,0]=4 565 B7R0.3 C=CC(O)CSCC 62a_100000730141_100000210202 [0,2,0,0,0,0|1,1,0]=4 566 B7R0.3 C=CC(O)CSCF 62a_100000730141_100015361967 [0,2,0,0,0,0|1,1,0]=4 567 B7R0.3 C=CC(O)CSCF 62a_100015361967_100000730141 [0,2,0,0,0,0|1,1,0]=4 568 B7R0.3 C=CCNC(C)CO 2230a_100020586998_100012180447 [0,2,0,0,0,0|2,0,0]=4 569 B7R0.3 C=CCN[C@H](C)CO 2230a_100000737577_100000210623 [0,2,0,0,0,0|2,0,0]=4 570 B7R0.3 C=CCOC(C)CO 34a_200000210373_100012180447 [0,2,0,0,0,0|2,0,0]=4 571 B7R0.3 C=CCSC(C)CO 62a_100012180447_100000210623 [0,2,0,0,0,0|2,0,0]=4 572 B7R0.3 C=CCS[C@H](C)CO 62a_100000210623_100016084084 [0,2,0,0,0,0|2,0,0]=4 573 B7R0.3 C=CCS[C@H](C)CO 62a_100016084084_100000210623 [0,2,0,0,0,0|2,0,0]=4 574 B7R0.3 C=C[C@H](N)COCC 34a_100016989147_100000210202 [0,2,0,0,0,0|2,0,0]=4 575 B7R0.3 C=C[C@H](N)COCF 34a_100016989147_100015361967 [0,2,0,0,0,0|2,0,0]=4 576 B7R0.3 CC(CF)OCC=O 34a_100016041109_200009817547 [0,2,0,0,0,0|2,0,0]=4 577 B7R0.3 CC(CF)OCC=O 7a_100016041109_200015260668 [0,2,0,0,0,0|2,0,0]=4 578 B7R0.3 CC(CN)OCC=O 34a_100000210904_200009817547 [0,2,0,0,0,0|2,0,0]=4 579 B7R0.3 CC(CO)SCC=O 62a_100012180447_200015260668 [0,2,0,0,0,0|1,0,0]=3 580 B7R0.3 CCC(C)NCC=O 2230a_100000209981_200015260668 [0,2,0,0,0,0|2,0,0]=4 581 B7R0.3 CCC(C)OCC=O 7a_100000210228_200015260668 [0,2,0,0,0,0|2,0,0]=4 582 B7R0.3 CCC(C)SCC=O 62a_100000758301_200015260668 [0,2,0,0,0,0|2,0,0]=4 583 B7R0.3 CCC(C)SCC=O 62a_200015260668_100000758301 [0,2,0,0,0,0|2,0,0]=4 584 B7R0.3 CCNCC(O)CO 2230a_100015525214_100011219619 [0,2,0,0,0,0|1,0,1]=4 585 B7R0.3 CCNC[C@@H](O)CO 2230a_100015525214_100009815848 [0,2,0,0,0,0|1,0,1]=4 586 B7R0.3 CCNC[C@H](O)CO 2230a_100020644852_100000210202 [0,2,0,0,0,0|1,0,1]=4 587 B7R0.3 CCOCC(O)CC 34a_100121572206_100011218378 [0,2,0,0,0,0|1,0,1]=4 588 B7R0.3 CCOCC(O)CO 34a_100121572206_100011219619 [0,2,0,0,0,0|0,0,2]=4 589 B7R0.3 CCOC[C@@H](O)CF 34a_100121572206_100015614560 [0,2,0,0,0,0|1,0,1]=4 590 B7R0.3 CCOC[C@@H](O)CO 34a_100121572206_100009815848 [0,2,0,0,0,0|0,0,2]=4 591 B7R0.3 CCSCC(O)CO 62a_100000210202_100011219619 [0,2,0,0,0,0|0,1,1]=4 592 B7R0.3 CCSCC(O)CO 62a_100011219619_100000210202 [0,2,0,0,0,0|0,1,1]=4 593 B7R0.3 CCSC[C@@H](O)CO 62a_100000210202_100009815848 [0,2,0,0,0,0|0,1,1]=4 594 B7R0.3 CCSC[C@@H](O)CO 62a_100009815848_100000210202 [0,2,0,0,0,0|0,1,1]=4 595 B7R0.3 C[C@H](CO)NCC=O 2230a_100000737577_200015260668 [0,2,0,0,0,0|1,0,0]=3 596 B7R0.3 C[C@H](CO)SCC=O 62a_100016084084_200015260668 [0,2,0,0,0,0|1,0,0]=3 597 B7R0.3 C[C@H](CO)SCC=O 62a_200015260668_100016084084 [0,2,0,0,0,0|1,0,0]=3 598 B7R0.3 OCC(O)CSCF 62a_100011219619_100015361967 [0,2,0,0,0,0|0,1,1]=4 599 B7R0.3 OCC(O)CSCF 62a_100015361967_100011219619 [0,2,0,0,0,0|0,1,1]=4 600 B7R0.3 OC[C@H](O)CSCF 62a_100009815848_100015361967 [0,2,0,0,0,0|0,1,1]=4 601 B7R0.3 OC[C@H](O)CSCF 62a_100015361967_100009815848 [0,2,0,0,0,0|0,1,1]=4 602 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [0,2,0,0,0,0|2,0,0]=4 603 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [0,2,0,0,0,0|2,0,0]=4 604 B7R0.5 CC(=O)C(C)CC#N 1458a_100000070787_100009813641 [0,2,0,0,0,0|2,0,0]=4 605 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [0,2,0,0,0,0|1,0,0]=3 606 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [0,2,0,0,0,0|1,0,0]=3 607 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [0,2,0,0,0,0|1,0,0]=3 608 B7R0.5 CC(=O)C(C)OCF 34a_100000212229_100015361967 [0,2,0,0,0,0|2,0,0]=4 609 B7R0.5 CC(=O)C(C)SCF 62a_100009814033_100015361967 [0,2,0,0,0,0|2,0,0]=4 610 B7R0.5 CC(=O)C(C)SCF 62a_100015361967_100009814033 [0,2,0,0,0,0|2,0,0]=4 611 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [0,2,0,0,0,0|2,0,0]=4 612 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [0,2,0,0,0,0|2,0,0]=4 613 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,2,0,0,0,0|2,0,0]=4 614 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 34a_100000039676_200025704644 [0,2,0,0,0,0|2,0,0]=4 615 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 7a_100000039676_200025704644 [0,2,0,0,0,0|2,0,0]=4 616 B7R0.5 CC(SCF)C(=O)N 62a_100000702099_100015361967 [0,2,0,0,0,0|2,0,0]=4 617 B7R0.5 CC(SCF)C(=O)N 62a_100015361967_100000702099 [0,2,0,0,0,0|2,0,0]=4 618 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [0,2,0,0,0,0|2,0,0]=4 619 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [0,2,0,0,0,0|2,0,0]=4 620 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [0,2,0,0,0,0|2,0,0]=4 621 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [0,2,0,0,0,0|1,0,0]=3 622 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [0,2,0,0,0,0|1,0,0]=3 623 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [0,2,0,0,0,0|2,0,0]=4 624 B7R0.5 CCNC(C)C(=O)N 2230a_100015525214_100000702099 [0,2,0,0,0,0|2,0,0]=4 625 B7R0.5 CCNC(F)C(=O)N 2230a_100015525214_100009813875 [0,2,0,0,0,0|2,0,0]=4 626 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,2,0,0,0,0|2,0,0]=4 627 B7R0.5 CCN[C@H](C)C(=O)N 2230a_100000119354_100000210202 [0,2,0,0,0,0|2,0,0]=4 628 B7R0.5 CCN[C@H](C)C(=O)N 34a_100000119354_100000210202 [0,2,0,0,0,0|2,0,0]=4 629 B7R0.5 CCOC(C)C(=O)C 1458a_100000739345_200000210301 [0,2,0,0,0,0|2,0,0]=4 630 B7R0.5 CCOC(C)C(=O)C 34a_100000212229_100000210202 [0,2,0,0,0,0|2,0,0]=4 631 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [0,2,0,0,0,0|2,0,0]=4 632 B7R0.5 CCOC(C)C(=O)[13CH3] 1458a_100000739345_200025704644 [0,2,0,0,0,0|2,0,0]=4 633 B7R0.5 CCOC(F)C(=O)N 34a_100121572206_100009813875 [0,2,0,0,0,0|2,0,0]=4 634 B7R0.5 CCOC(F)C(=O)[O-] 34a_100121572206_100020610796 [0,2,0,0,0,0|2,0,0]=4 635 B7R0.5 CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210202 [0,2,0,0,0,0|2,0,0]=4 636 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [0,2,0,0,0,0|2,0,0]=4 637 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [0,2,0,0,0,0|2,0,0]=4 638 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [0,2,0,0,0,0|2,0,0]=4 639 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [0,2,0,0,0,0|2,0,0]=4 640 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [0,2,0,0,0,0|2,0,0]=4 641 B7R0.5 CCSC(C)C(=O)N 62a_100000210202_100000702099 [0,2,0,0,0,0|2,0,0]=4 642 B7R0.5 CCSC(C)C(=O)N 62a_100000702099_100000210202 [0,2,0,0,0,0|2,0,0]=4 643 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [0,2,0,0,0,0|2,0,0]=4 644 B7R0.5 CCSC(F)C(=O)N 62a_100000210202_100009813875 [0,2,0,0,0,0|2,0,0]=4 645 B7R0.5 CCSC(F)C(=O)N 62a_100009813875_100000210202 [0,2,0,0,0,0|2,0,0]=4 646 B7R0.5 CCSC(F)C(=O)[O-] 62a_100000210202_100020610796 [0,2,0,0,0,0|2,0,0]=4 647 B7R0.5 CCSC(F)C(=O)[O-] 62a_100020610796_100000210202 [0,2,0,0,0,0|2,0,0]=4 648 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,2,0,0,0,0|2,0,0]=4 649 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,2,0,0,0,0|2,0,0]=4 650 B7R0.5 COCC(=O)C(=O)C 34a_100138415774_100011261029 [0,2,0,0,0,0|0,0,2]=4 651 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [0,2,0,0,0,0|1,0,0]=3 652 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [0,2,0,0,0,0|1,0,0]=3 653 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [0,2,0,0,0,0|1,0,0]=3 654 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [0,2,0,0,0,0|1,0,0]=3 655 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [0,2,0,0,0,0|1,0,0]=3 656 B7R0.5 COCC(C)[N+](=O)[O-] 34a_100000039676_200000210301 [0,2,0,0,0,0|2,0,0]=4 657 B7R0.5 COCC(C)[N+](=O)[O-] 7a_100000039676_200000210301 [0,2,0,0,0,0|2,0,0]=4 658 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,2,0,0,0,0|1,0,0]=3 659 B7R0.5 CSCC(C)C(=O)C 1458a_100000753918_200000210301 [0,2,0,0,0,0|1,1,0]=4 660 B7R0.5 CSCC(C)C(=O)[13CH3] 1458a_100000753918_200025704644 [0,2,0,0,0,0|1,1,0]=4 661 B7R0.5 C[C@@H](NCF)C(=O)N 34a_100000119354_100015361967 [0,2,0,0,0,0|2,0,0]=4 662 B7R0.5 C[C@@H](OCF)C(=O)N 34a_100000731257_100015361967 [0,2,0,0,0,0|2,0,0]=4 663 B7R0.5 C[C@@H](OCF)C(=O)N 7a_100000731257_100015361967 [0,2,0,0,0,0|2,0,0]=4 664 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,2,0,0,0,0|2,0,0]=4 665 B7R0.5 C[C@H](OCF)C(=O)[O-] 7a_217856618621_100015361967 [0,2,0,0,0,0|2,0,0]=4 666 B7R0.5 NC(=O)C(F)SCF 62a_100009813875_100015361967 [0,2,0,0,0,0|2,0,0]=4 667 B7R0.5 NC(=O)C(F)SCF 62a_100015361967_100009813875 [0,2,0,0,0,0|2,0,0]=4 668 B7R0.5 O=C([O-])C(F)SCF 62a_100015361967_100020610796 [0,2,0,0,0,0|2,0,0]=4 669 B7R0.5 O=C([O-])C(F)SCF 62a_100020610796_100015361967 [0,2,0,0,0,0|2,0,0]=4 670 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,2,0,0,0,0|2,0,0]=4 671 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,2,0,0,0,0|1,0,0]=3 672 B7R0.7 C=CCC(C)COC 34a_100009832082_200000210301 [0,2,0,0,0,0|2,0,0]=4 673 B7R0.7 C=CCC(C)COC 7a_100009832082_200000210301 [0,2,0,0,0,0|2,0,0]=4 674 B7R0.7 C=CCC(C)CO[13CH3] 34a_100009832082_200025704644 [0,2,0,0,0,0|2,0,0]=4 675 B7R0.7 C=CCC(C)CO[13CH3] 7a_100009832082_200025704644 [0,2,0,0,0,0|2,0,0]=4 676 B7R0.7 C=CC[C@@H](N)COC 34a_100020615467_200000210301 [0,2,0,0,0,0|2,0,0]=4 677 B7R0.7 C=CC[C@@H](N)CO[13CH3] 34a_100020615467_200025704644 [0,2,0,0,0,0|2,0,0]=4 678 B7R0.7 CN(CC=O)CCO 2230a_100000210263_200015260668 [0,2,0,0,0,0|2,0,0]=4 679 B7R0.7 CN(CC=O)CCO 269982a_100000210263_200015260668 [0,2,0,0,0,0|2,0,0]=4 680 B7R0.7 CNCC(O)COC 2230a_100000756049_200000210301 [0,2,0,0,0,0|1,0,1]=4 681 B7R0.7 CNCC(O)COC 34a_100000756049_200000210301 [0,2,0,0,0,0|1,0,1]=4 682 B7R0.7 CNCC(O)COC 34a_100102657272_100011215053 [0,2,0,0,0,0|1,0,1]=4 683 B7R0.7 CNCC(O)COC 7a_106832991635_100011215053 [0,2,0,0,0,0|1,0,1]=4 684 B7R0.7 COCC(O)CN[13CH3] 2230a_100000756049_200025704644 [0,2,0,0,0,0|1,0,1]=4 685 B7R0.7 COCC(O)CN[13CH3] 34a_100000756049_200025704644 [0,2,0,0,0,0|1,0,1]=4 686 B7R0.7 COCC(O)COC 34a_100138415774_100011215053 [0,2,0,0,0,0|0,0,2]=4 687 B7R0.7 COCC(O)CSC 62a_100011215053_200000210301 [0,2,0,0,0,0|0,1,1]=4 688 B7R0.7 COCC(O)CSC 62a_200000210301_100011215053 [0,2,0,0,0,0|0,1,1]=4 689 B7R0.7 COCC(O)CS[13CH3] 62a_100011215053_200025704644 [0,2,0,0,0,0|0,1,1]=4 690 B7R0.7 COCC(O)CS[13CH3] 62a_200025704644_100011215053 [0,2,0,0,0,0|0,1,1]=4 691 B7R0.10 C#CC(=O)C(C)CC 1458a_100000211873_100000758301 [0,2,0,0,0,0|2,0,0]=4 692 B7R0.10 C=CC(=O)C(C)CC 1458a_100000185746_100000758301 [0,2,0,0,0,0|2,0,0]=4 693 B7R0.10 C=C[C@@H](C)[C@@H](C)OC 34a_100015455354_200000210301 [0,2,0,0,0,0|2,0,0]=4 694 B7R0.10 C=C[C@@H](C)[C@@H](C)OC 7a_100015455354_200000210301 [0,2,0,0,0,0|2,0,0]=4 695 B7R0.10 C=C[C@@H](C)[C@@H](C)O[13CH3] 34a_100015455354_200025704644 [0,2,0,0,0,0|2,0,0]=4 696 B7R0.10 C=C[C@@H](C)[C@@H](C)O[13CH3] 7a_100015455354_200025704644 [0,2,0,0,0,0|2,0,0]=4 697 B7R0.10 CCC(=O)C(C)CC 1458a_100000210414_100000758301 [0,2,0,0,0,0|2,0,0]=4 698 B7R0.10 CCC(=O)C(C)CC 1458a_100011192722_100000210202 [0,2,0,0,0,0|2,0,0]=4 699 B7R0.10 CCC(=O)C(O)CC 1458a_100011196387_100000210202 [0,2,0,0,0,0|1,0,0]=3 700 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [0,2,0,0,0,0|0,0,0]=2 701 B7R0.10 CCC(C)C(=O)CF 1458a_100011192722_100015361967 [0,2,0,0,0,0|2,0,0]=4 702 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [0,2,0,0,0,0|2,0,0]=4 703 B7R0.10 CCC(C)C(=O)NC 11a_106832991635_100011192722 [0,2,0,0,0,0|2,0,0]=4 704 B7R0.10 CCC(C)C(=O)NC 1626a_100102657272_100011192722 [0,2,0,0,0,0|2,0,0]=4 705 B7R0.10 CCC(C)C(=O)NC 240690a_100102657272_100011192722 [0,2,0,0,0,0|2,0,0]=4 706 B7R0.10 CCC(C)C(=O)NC 527a_100102657272_100011192722 [0,2,0,0,0,0|2,0,0]=4 707 B7R0.10 CCC(O)C(=O)CF 1458a_100011196387_100015361967 [0,2,0,0,0,0|1,0,0]=3 708 B7R0.10 CCC(O)C(=O)NC 240690a_100102657272_100011196387 [0,2,0,0,0,0|1,0,0]=3 709 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [0,2,0,0,0,0|0,0,0]=2 710 B7R0.10 O=C(CF)C(O)CO 1458a_100011215603_100015361967 [0,2,0,0,0,0|0,0,0]=2 711 B7R0.12 C=CC(CC)OCC 34a_100000766422_100000210202 [0,2,0,0,0,0|2,0,0]=4 712 B7R0.12 C=CC(CC)OCC 7a_100000766422_100000210202 [0,2,0,0,0,0|2,0,0]=4 713 B7R0.12 C=CC(CC)OCF 34a_100000766422_100015361967 [0,2,0,0,0,0|2,0,0]=4 714 B7R0.12 C=CC(CC)OCF 7a_100000766422_100015361967 [0,2,0,0,0,0|2,0,0]=4 715 B7R0.12 C=CC(CCC)OC 34a_100011216692_200000210301 [0,2,0,0,0,0|2,0,0]=4 716 B7R0.12 C=CC(CCC)OC 7a_100011216692_200000210301 [0,2,0,0,0,0|2,0,0]=4 717 B7R0.12 C=CC(CCC)O[13CH3] 34a_100011216692_200025704644 [0,2,0,0,0,0|2,0,0]=4 718 B7R0.12 C=CC(CCC)O[13CH3] 7a_100011216692_200025704644 [0,2,0,0,0,0|2,0,0]=4 719 B7R0.12 C=CCC(C=C)OC 34a_100000038011_200000210301 [0,2,0,0,0,0|2,0,0]=4 720 B7R0.12 C=CCC(C=C)OC 7a_100000038011_200000210301 [0,2,0,0,0,0|2,0,0]=4 721 B7R0.12 C=CCC(C=C)O[13CH3] 34a_100000038011_200025704644 [0,2,0,0,0,0|2,0,0]=4 722 B7R0.12 C=CCC(C=C)O[13CH3] 7a_100000038011_200025704644 [0,2,0,0,0,0|2,0,0]=4 723 B7R0.12 C=CC[C@H](CO)NC 2230a_100020615467_200000210301 [0,2,0,0,0,0|2,0,0]=4 724 B7R0.12 C=CC[C@H](CO)N[13CH3] 2230a_100020615467_200025704644 [0,2,0,0,0,0|2,0,0]=4 725 B7R0.12 C=C[C@@H](CO)NCC 2230a_100016989147_100000210202 [0,2,0,0,0,0|2,0,0]=4 726 B7R0.12 C=C[C@@H](CO)NCC 34a_100016989147_100000210202 [0,2,0,0,0,0|2,0,0]=4 727 B7R0.12 C=C[C@@H](CO)NCF 34a_100016989147_100015361967 [0,2,0,0,0,0|2,0,0]=4 728 B7R0.12 CCC(COC)OC 34a_100011934954_200000210301 [0,2,0,0,0,0|1,0,1]=4 729 B7R0.12 CCC(COC)OC 7a_100011934954_200000210301 [0,2,0,0,0,0|1,0,1]=4 730 B7R0.12 CCC(COC)OC 7a_200011214946_200000210301 [0,2,0,0,0,0|1,0,1]=4 731 B7R0.12 CCC(COC)O[13CH3] 7a_200011214946_200025704644 [0,2,0,0,0,0|1,0,1]=4 732 B7R0.12 CCC(CO[13CH3])OC 34a_100011934954_200025704644 [0,2,0,0,0,0|1,0,1]=4 733 B7R0.12 CCC(CO[13CH3])OC 7a_100011934954_200025704644 [0,2,0,0,0,0|1,0,1]=4 734 B7R0.12 CCNC(C=O)C=O 2230a_100015525214_100000736813 [0,2,0,0,0,0|1,0,1]=4 735 B7R0.12 CCNC(CO)CO 2230a_100000759517_100000210202 [0,2,0,0,0,0|1,0,1]=4 736 B7R0.12 CCOC(C=O)C=O 34a_100121572206_100000736813 [0,2,0,0,0,0|0,0,2]=4 737 B7R0.12 CCSC(C=O)C=O 62a_100000210202_100000736813 [0,2,0,0,0,0|1,0,1]=4 738 B7R0.12 CCSC(C=O)C=O 62a_100000736813_100000210202 [0,2,0,0,0,0|1,0,1]=4 739 B7R0.12 CNC(CO)COC 2230a_100000724102_200000210301 [0,2,0,0,0,0|2,0,0]=4 740 B7R0.12 CNC(CO)COC 34a_100000724102_200000210301 [0,2,0,0,0,0|2,0,0]=4 741 B7R0.12 COC(CO[13CH3])OC 34a_100011216393_200025704644 [0,2,0,0,0,0|2,0,0]=4 742 B7R0.12 COCC(CCl)OC 34a_100011215053_200000210301 [0,2,0,0,0,0|1,0,1]=4 743 B7R0.12 COCC(CCl)O[13CH3] 34a_100011215053_200025704644 [0,2,0,0,0,0|1,0,1]=4 744 B7R0.12 COCC(CN)OC 34a_100000756049_200000210301 [0,2,0,0,0,0|1,0,1]=4 745 B7R0.12 COCC(CN)O[13CH3] 34a_100000756049_200025704644 [0,2,0,0,0,0|1,0,1]=4 746 B7R0.12 COCC(CO)N[13CH3] 2230a_100000724102_200025704644 [0,2,0,0,0,0|2,0,0]=4 747 B7R0.12 COCC(CO)N[13CH3] 34a_100000724102_200025704644 [0,2,0,0,0,0|2,0,0]=4 748 B7R0.12 COCC(OC)OC 34a_100011216393_200000210301 [0,2,0,0,0,0|2,0,0]=4 749 B7R0.12 COCC(OC)OC 34a_100138415774_100000211822 [0,2,0,0,0,0|2,0,0]=4 750 B7R0.12 O=CC(C=O)SCF 62a_100000736813_100015361967 [0,2,0,0,0,0|1,0,1]=4 751 B7R0.12 O=CC(C=O)SCF 62a_100015361967_100000736813 [0,2,0,0,0,0|1,0,1]=4 752 B7R0.13 CC(=O)C(C)(C)CF 1458a_100000138116_200000210301 [0,2,0,0,0,0|2,0,0]=4 753 B7R0.13 CC(=O)C(C)(C)CO 1458a_100000749806_200000210301 [0,2,0,0,0,0|1,0,0]=3 754 B7R0.13 CC(C)(CF)C(=O)[13CH3] 1458a_100000138116_200025704644 [0,2,0,0,0,0|2,0,0]=4 755 B7R0.13 CC(C)(CO)C(=O)[13CH3] 1458a_100000749806_200025704644 [0,2,0,0,0,0|1,0,0]=3 756 B7R0.13 CCC(C)(C)C(=O)C 1458a_100000749717_200000210301 [0,2,0,0,0,0|2,0,0]=4 757 B7R0.13 CCC(C)(C)C(=O)[13CH3] 1458a_100000749717_200025704644 [0,2,0,0,0,0|2,0,0]=4 758 B7R0.13 CCC(C)(O)C(=O)C 1458a_100011219770_200000210301 [0,2,0,0,0,0|1,0,0]=3 759 B7R0.13 CCC(C)(O)C(=O)[13CH3] 1458a_100011219770_200025704644 [0,2,0,0,0,0|1,0,0]=3 760 B7R0.13 CCC(F)(F)C(=O)C 1458a_100000061896_200000210301 [0,2,0,0,0,0|2,0,0]=4 761 B7R0.13 CCC(F)(F)C(=O)[13CH3] 1458a_100000061896_200025704644 [0,2,0,0,0,0|2,0,0]=4 762 B7R0.15 C=CC(OC)C(C)C 34a_100000732651_200000210301 [0,2,0,0,0,0|2,0,0]=4 763 B7R0.15 C=CC(OC)C(C)C 7a_100000732651_200000210301 [0,2,0,0,0,0|2,0,0]=4 764 B7R0.15 C=CC(O[13CH3])C(C)C 34a_100000732651_200025704644 [0,2,0,0,0,0|2,0,0]=4 765 B7R0.15 C=CC(O[13CH3])C(C)C 7a_100000732651_200025704644 [0,2,0,0,0,0|2,0,0]=4 766 B7R0.15 CCC(CC)C(=O)C 1458a_100000070787_100000210505 [0,2,0,0,0,0|2,0,0]=4 767 B7R0.15 CCC(CC)C(=O)C 1458a_100000211163_200000210301 [0,2,0,0,0,0|2,0,0]=4 768 B7R0.15 CCC(CC)C(=O)[13CH3] 1458a_100000211163_200025704644 [0,2,0,0,0,0|2,0,0]=4 769 B7R0.15 CCC(NC)C(=O)N 2230a_100000733705_200000210301 [0,2,0,0,0,0|2,0,0]=4 770 B7R0.15 CCC(NC)C(=O)N 2230a_106832991635_100000750255 [0,2,0,0,0,0|2,0,0]=4 771 B7R0.15 CCC(NC)C(=O)N 34a_100000733705_200000210301 [0,2,0,0,0,0|2,0,0]=4 772 B7R0.15 CCC(NC)C(=O)N 34a_100102657272_100000750255 [0,2,0,0,0,0|2,0,0]=4 773 B7R0.15 CCC(NC)C(=O)N 7a_106832991635_100000750255 [0,2,0,0,0,0|2,0,0]=4 774 B7R0.15 CCC(N[13CH3])C(=O)N 2230a_100000733705_200025704644 [0,2,0,0,0,0|2,0,0]=4 775 B7R0.15 CCC(N[13CH3])C(=O)N 34a_100000733705_200025704644 [0,2,0,0,0,0|2,0,0]=4 776 B7R0.15 CCC(OC)C(=O)C 1458a_100000747056_200000210301 [0,2,0,0,0,0|1,0,0]=3 777 B7R0.15 CCC(OC)C(=O)N 34a_100138415774_100000750255 [0,2,0,0,0,0|1,0,0]=3 778 B7R0.15 CCC(OC)C(=O)[13CH3] 1458a_100000747056_200025704644 [0,2,0,0,0,0|1,0,0]=3 779 B7R0.15 CCC(SC)C(=O)N 62a_100000750255_200000210301 [0,2,0,0,0,0|1,1,0]=4 780 B7R0.15 CCC(SC)C(=O)N 62a_200000210301_100000750255 [0,2,0,0,0,0|1,1,0]=4 781 B7R0.15 CCC(S[13CH3])C(=O)N 62a_100000750255_200025704644 [0,2,0,0,0,0|1,1,0]=4 782 B7R0.15 CCC(S[13CH3])C(=O)N 62a_200025704644_100000750255 [0,2,0,0,0,0|1,1,0]=4 783 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,2,0,0,0,0|2,0,0]=4 784 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,2,0,0,0,0|2,0,0]=4 785 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,2,0,0,0,0|1,0,0]=3 786 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [0,2,0,0,0,0|1,0,0]=3 787 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [0,2,0,0,0,0|1,0,0]=3 788 B7R0.15 CN[C@H](CO)[C@@H](C)O 2230a_100015196842_200000210301 [0,2,0,0,0,0|2,0,0]=4 789 B7R0.15 CN[C@H](CO)[C@@H](C)O 34a_100015196842_200000210301 [0,2,0,0,0,0|2,0,0]=4 790 B7R0.15 COC(OC)C(=O)C 1458a_100000046285_200000210301 [0,2,0,0,0,0|2,0,0]=4 791 B7R0.15 COC(OC)C(=O)[13CH3] 1458a_100000046285_200025704644 [0,2,0,0,0,0|2,0,0]=4 792 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 2230a_100015196842_200025704644 [0,2,0,0,0,0|2,0,0]=4 793 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 34a_100015196842_200025704644 [0,2,0,0,0,0|2,0,0]=4 794 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,2,0,0,0,0|1,0,0]=3 795 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [0,2,0,0,0,0|1,0,0]=3 796 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [0,2,0,0,0,0|1,0,0]=3 797 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [0,2,0,0,0,0|2,0,0]=4 798 B7R0.16 CC(=O)[C@H](O)C(C)C 1458a_100000691806_200000210301 [0,2,0,0,0,0|1,0,0]=3 799 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [0,2,0,0,0,0|2,0,0]=4 800 B7R0.16 CC(C)[C@@H](O)C(=O)[13CH3] 1458a_100000691806_200025704644 [0,2,0,0,0,0|1,0,0]=3 801 B7R1.1 COC1CCOC1 34a_100138415774_100000690089 [0,1,0,1,0,0|1,0,1]=4 802 B7R1.1 CO[C@H]1CCOC1 34a_100000717292_200000210301 [0,1,0,1,0,0|1,0,1]=4 803 B7R1.1 [13CH3]O[C@H]1CCOC1 34a_100000717292_200025704644 [0,1,0,1,0,0|1,0,1]=4 804 B7R1.6 COCC1CCO1 34a_100000039022_200000210301 [0,1,0,1,0,0|1,0,1]=4 805 B7R1.6 COCC1CCO1 34a_100138415774_100000103362 [0,1,0,1,0,0|1,0,1]=4 806 B7R1.6 [13CH3]OCC1CCO1 34a_100000039022_200025704644 [0,1,0,1,0,0|1,0,1]=4 807 B7R1.8 CNC1CCC1=O 34a_100102657272_100009892977 [0,1,0,1,0,0|2,0,0]=4 808 B7R1.8 CNC1CCC1=O 7a_106832991635_100009892977 [0,1,0,1,0,0|2,0,0]=4 809 B7R1.8 COC1CCC1=O 34a_100138415774_100009892977 [0,1,0,1,0,0|1,0,0]=3 810 B7R1.8 CSC1CCC1=O 62a_100009892977_200000210301 [0,1,0,1,0,0|1,1,0]=4 811 B7R1.8 CSC1CCC1=O 62a_200000210301_100009892977 [0,1,0,1,0,0|1,1,0]=4 812 B7R1.8 [13CH3]SC1CCC1=O 62a_100009892977_200025704644 [0,1,0,1,0,0|1,1,0]=4 813 B7R1.8 [13CH3]SC1CCC1=O 62a_200025704644_100009892977 [0,1,0,1,0,0|1,1,0]=4 814 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [0,1,0,1,0,0|2,0,0]=4 815 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [0,1,0,1,0,0|2,0,0]=4 816 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [0,1,0,1,0,0|2,0,0]=4 817 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [0,1,0,1,0,0|2,0,0]=4 818 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [0,1,0,1,0,0|2,0,0]=4 819 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [0,1,0,1,0,0|2,0,0]=4 820 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [0,1,0,1,0,0|1,0,0]=3 821 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [0,1,0,1,0,0|1,0,0]=3 822 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [0,1,0,1,0,0|1,0,0]=3 823 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [0,1,0,1,0,0|2,0,0]=4 824 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [0,1,0,1,0,0|1,0,0]=3 825 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [0,1,0,1,0,0|1,0,0]=3 826 B7R1.19 CC(=O)C1(CC1)C 1458a_100000756474_200000210301 [0,1,0,1,0,0|2,0,0]=4 827 B7R1.19 CC(=O)C1(CC1)F 1458a_100000055089_200000210301 [0,1,0,1,0,0|2,0,0]=4 828 B7R1.19 CC(=O)C1(CC1)O 1458a_100000241761_200000210301 [0,1,0,1,0,0|1,0,0]=3 829 B7R1.19 CC1(CC1)C(=O)[13CH3] 1458a_100000756474_200025704644 [0,1,0,1,0,0|2,0,0]=4 830 B7R1.19 [13CH3]C(=O)C1(CC1)F 1458a_100000055089_200025704644 [0,1,0,1,0,0|2,0,0]=4 831 B7R1.19 [13CH3]C(=O)C1(CC1)O 1458a_100000241761_200025704644 [0,1,0,1,0,0|1,0,0]=3