0 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [0,0,0,0,0,0|2,0,0]=2 5 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.1 CCN(C)C 2230a_100000225621_200000210301 [0,0,0,0,0,0|4,0,0]=4 10 B4R0.1 CCN(C)C 2230a_100102631434_100000210202 [0,0,0,0,0,0|4,0,0]=4 11 B4R0.1 CCN(C)C 269982a_100000225621_200000210301 [0,0,0,0,0,0|4,0,0]=4 12 B4R0.1 CCN(C)C 269982a_100102631434_100000204670 [0,0,0,0,0,0|4,0,0]=4 13 B4R0.1 CCN(C)[13CH3] 2230a_100000225621_200025704644 [0,0,0,0,0,0|4,0,0]=4 14 B4R0.1 CCN(C)[13CH3] 269982a_100000225621_200025704644 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.1 CN(C)CF 269982a_100102631434_100015361967 [0,0,0,0,0,0|4,0,0]=4 16 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [0,0,0,0,0,0|3,0,0]=3 18 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [0,0,0,0,0,0|3,0,0]=3 19 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [0,0,0,0,0,0|3,0,0]=3 20 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [0,0,0,0,0,0|2,0,0]=2 21 B3R0.1 CCNC 2230a_100015525214_200000210301 [1,0,0,0,0,0|3,0,0]=4 22 B3R0.1 CCNC 2230a_106832991635_100000210202 [1,0,0,0,0,0|3,0,0]=4 23 B3R0.1 CCNC 34a_100102657272_100000210202 [1,0,0,0,0,0|3,0,0]=4 24 B3R0.1 CCNC 7a_106832991635_100000210202 [1,0,0,0,0,0|3,0,0]=4 25 B3R0.1 CCN[13CH3] 2230a_100015525214_200025704644 [1,0,0,0,0,0|3,0,0]=4 26 B3R0.1 CCOC 34a_100121572206_200000210301 [1,0,0,0,0,0|3,0,0]=4 27 B3R0.1 CCOC 34a_100138415774_100000210202 [1,0,0,0,0,0|3,0,0]=4 28 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [1,0,0,0,0,0|3,0,0]=4 29 B3R0.1 CCSC 62a_100000210202_200000210301 [1,0,0,0,0,0|3,0,0]=4 30 B3R0.1 CCSC 62a_200000210301_100000210202 [1,0,0,0,0,0|3,0,0]=4 31 B3R0.1 CCS[13CH3] 62a_100000210202_200025704644 [1,0,0,0,0,0|3,0,0]=4 32 B3R0.1 CCS[13CH3] 62a_200025704644_100000210202 [1,0,0,0,0,0|3,0,0]=4 33 B3R0.1 CNCF 34a_100102657272_100015361967 [1,0,0,0,0,0|3,0,0]=4 34 B3R0.1 CNCF 7a_106832991635_100015361967 [1,0,0,0,0,0|3,0,0]=4 35 B3R0.1 COCF 34a_100138415774_100015361967 [1,0,0,0,0,0|3,0,0]=4 36 B3R0.1 CSCF 62a_100015361967_200000210301 [1,0,0,0,0,0|3,0,0]=4 37 B3R0.1 CSCF 62a_200000210301_100015361967 [1,0,0,0,0,0|3,0,0]=4 38 B3R0.1 [13CH3]SCF 62a_100015361967_200025704644 [1,0,0,0,0,0|3,0,0]=4 39 B3R0.1 [13CH3]SCF 62a_200025704644_100015361967 [1,0,0,0,0,0|3,0,0]=4 40 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [1,0,0,0,0,0|1,0,0]=2 41 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [1,0,0,0,0,0|1,0,0]=2 42 B3R0.2 CN(C)C 2230a_100102631434_200000210301 [1,0,0,0,0,0|3,0,0]=4 43 B3R0.2 CN(C)C 269982a_100102631434_200000210301 [1,0,0,0,0,0|3,0,0]=4 44 B3R0.2 CN(C)[13CH3] 2230a_100102631434_200025704644 [1,0,0,0,0,0|3,0,0]=4 45 B3R0.2 CN(C)[13CH3] 269982a_100102631434_200025704644 [1,0,0,0,0,0|3,0,0]=4 46 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [0,1,0,0,0,0|2,0,0]=3 48 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [0,1,0,0,0,0|2,0,0]=3 49 B5R0.1 C=C(C)CNC 2230a_106832991635_100000748629 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.1 C=C(C)CNC 34a_100102657272_100000748629 [0,1,0,0,0,0|2,0,0]=3 51 B5R0.1 C=C(C)CNC 7a_106832991635_100000748629 [0,1,0,0,0,0|2,0,0]=3 52 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [0,1,0,0,0,0|3,0,0]=4 55 B5R0.1 C=C(C)CSC 62a_100000748629_200000210301 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.1 C=C(C)CSC 62a_200000210301_100000211660 [0,1,0,0,0,0|3,0,0]=4 57 B5R0.1 C=C(C)CS[13CH3] 62a_100000748629_200025704644 [0,1,0,0,0,0|3,0,0]=4 58 B5R0.1 C=C(C)CS[13CH3] 62a_200025704644_100000211660 [0,1,0,0,0,0|3,0,0]=4 59 B5R0.1 C=C(F)CNC 2230a_106832991635_100009893438 [0,1,0,0,0,0|2,0,0]=3 60 B5R0.1 C=C(F)CNC 34a_100102657272_100009893438 [0,1,0,0,0,0|2,0,0]=3 61 B5R0.1 C=C(F)CNC 7a_106832991635_100000042424 [0,1,0,0,0,0|2,0,0]=3 62 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [0,1,0,0,0,0|3,0,0]=4 63 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [0,1,0,0,0,0|3,0,0]=4 64 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [0,1,0,0,0,0|3,0,0]=4 65 B5R0.1 C=C(F)CSC 62a_100000042424_200000210301 [0,1,0,0,0,0|3,0,0]=4 66 B5R0.1 C=C(F)CSC 62a_200000210301_100000042424 [0,1,0,0,0,0|3,0,0]=4 67 B5R0.1 C=C(F)CS[13CH3] 62a_100000042424_200025704644 [0,1,0,0,0,0|3,0,0]=4 68 B5R0.1 C=C(F)CS[13CH3] 62a_200025704644_100000042424 [0,1,0,0,0,0|3,0,0]=4 69 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [0,1,0,0,0,0|2,0,0]=3 70 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [0,1,0,0,0,0|2,0,0]=3 71 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [0,1,0,0,0,0|2,0,0]=3 72 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [0,1,0,0,0,0|2,0,1]=4 73 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [0,1,0,0,0,0|2,0,1]=4 74 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [0,1,0,0,0,0|2,0,1]=4 75 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [0,1,0,0,0,0|2,0,1]=4 76 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [0,1,0,0,0,0|2,0,1]=4 77 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,1,0,0,0,0|1,0,1]=3 78 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,1,0,0,0,0|1,0,1]=3 79 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [0,1,0,0,0,0|2,0,0]=3 80 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [0,1,0,0,0,0|2,0,0]=3 81 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [0,1,0,0,0,0|2,0,0]=3 82 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [0,1,0,0,0,0|2,0,0]=3 83 B5R0.1 CC(C)CN[13CH3] 2230a_100000210953_200025704644 [0,1,0,0,0,0|2,0,1]=4 84 B5R0.1 CC(C)CN[13CH3] 34a_100000210953_200025704644 [0,1,0,0,0,0|2,0,1]=4 85 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [0,1,0,0,0,0|1,0,1]=3 86 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [0,1,0,0,0,0|1,0,1]=3 87 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [0,1,0,0,0,0|2,0,1]=4 88 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [0,1,0,0,0,0|2,0,1]=4 89 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [0,1,0,0,0,0|2,0,1]=4 90 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [0,1,0,0,0,0|2,0,1]=4 91 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [0,1,0,0,0,0|2,0,0]=3 92 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [0,1,0,0,0,0|2,0,0]=3 93 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [0,1,0,0,0,0|2,0,0]=3 94 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [0,1,0,0,0,0|2,0,0]=3 95 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [0,1,0,0,0,0|2,0,0]=3 96 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [0,1,0,0,0,0|2,0,0]=3 97 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [0,1,0,0,0,0|1,0,0]=2 98 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [0,1,0,0,0,0|1,0,0]=2 99 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [0,1,0,0,0,0|1,0,0]=2 100 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [0,1,0,0,0,0|1,0,0]=2 101 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [0,1,0,0,0,0|0,0,0]=1 102 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [0,1,0,0,0,0|0,0,1]=2 103 B5R0.1 CNCC(C)C 2230a_100000210953_200000210301 [0,1,0,0,0,0|2,0,1]=4 104 B5R0.1 CNCC(C)C 2230a_106832991635_100000210760 [0,1,0,0,0,0|2,0,1]=4 105 B5R0.1 CNCC(C)C 270004a_106832991635_100000210432 [0,1,0,0,0,0|2,0,1]=4 106 B5R0.1 CNCC(C)C 34a_100000210953_200000210301 [0,1,0,0,0,0|2,0,1]=4 107 B5R0.1 CNCC(C)C 34a_100102657272_100000210624 [0,1,0,0,0,0|2,0,1]=4 108 B5R0.1 CNCC(C)C 7a_106832991635_100000210760 [0,1,0,0,0,0|2,0,1]=4 109 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [0,1,0,0,0,0|1,0,1]=3 110 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [0,1,0,0,0,0|1,0,1]=3 111 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [0,1,0,0,0,0|1,0,1]=3 112 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [0,1,0,0,0,0|1,0,1]=3 113 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [0,1,0,0,0,0|1,0,1]=3 114 B5R0.1 CNCC(F)F 2230a_106832991635_100011934356 [0,1,0,0,0,0|2,0,1]=4 115 B5R0.1 CNCC(F)F 34a_100000765723_200000210301 [0,1,0,0,0,0|2,0,1]=4 116 B5R0.1 CNCC(F)F 34a_100102657272_100011934356 [0,1,0,0,0,0|2,0,1]=4 117 B5R0.1 CNCC(F)F 7a_106832991635_100011934356 [0,1,0,0,0,0|2,0,1]=4 118 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [0,1,0,0,0,0|1,0,1]=3 119 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [0,1,0,0,0,0|1,0,1]=3 120 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [0,1,0,0,0,0|1,0,1]=3 121 B5R0.1 CNC[N+](=O)[O-] 34a_100102657272_100000761209 [0,1,0,0,0,0|1,0,1]=3 122 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [0,1,0,0,0,0|2,0,0]=3 123 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [0,1,0,0,0,0|2,0,0]=3 124 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [0,1,0,0,0,0|2,0,0]=3 125 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [0,1,0,0,0,0|2,0,0]=3 126 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [0,1,0,0,0,0|2,0,0]=3 127 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [0,1,0,0,0,0|1,0,1]=3 128 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [0,1,0,0,0,0|2,0,1]=4 129 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [0,1,0,0,0,0|2,0,1]=4 130 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [0,1,0,0,0,0|2,0,1]=4 131 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [0,1,0,0,0,0|2,0,0]=3 132 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [0,1,0,0,0,0|2,0,0]=3 133 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [0,1,0,0,0,0|2,0,0]=3 134 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [0,1,0,0,0,0|2,0,0]=3 135 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [0,1,0,0,0,0|1,0,1]=3 136 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [0,1,0,0,0,0|1,0,1]=3 137 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [0,1,0,0,0,0|2,0,1]=4 138 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [0,1,0,0,0,0|2,0,1]=4 139 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [0,1,0,0,0,0|2,0,1]=4 140 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [0,1,0,0,0,0|2,0,1]=4 141 B5R0.1 CSC[N+](=O)[O-] 62a_200000210301_100000761209 [0,1,0,0,0,0|2,0,1]=4 142 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [0,1,0,0,0,0|2,0,1]=4 143 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [0,1,0,0,0,0|2,0,1]=4 144 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [0,1,0,0,0,0|2,0,1]=4 145 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [0,1,0,0,0,0|2,0,1]=4 146 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [0,1,0,0,0,0|2,0,1]=4 147 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,1,0,0,0,0|1,0,1]=3 148 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [0,1,0,0,0,0|2,0,0]=3 149 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [0,1,0,0,0,0|1,0,0]=2 150 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [0,1,0,0,0,0|0,0,0]=1 151 B5R0.1 [13CH3]NCC(F)F 34a_100000765723_200025704644 [0,1,0,0,0,0|2,0,1]=4 152 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [0,1,0,0,0,0|2,0,0]=3 153 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [0,1,0,0,0,0|2,0,0]=3 154 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [0,1,0,0,0,0|1,0,1]=3 155 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [0,1,0,0,0,0|1,0,1]=3 156 B5R0.1 [13CH3]SC[N+](=O)[O-] 62a_200025704644_100000761209 [0,1,0,0,0,0|2,0,1]=4 157 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [0,1,0,0,0,0|2,0,0]=3 158 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [0,1,0,0,0,0|2,0,0]=3 159 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [0,1,0,0,0,0|2,0,0]=3 160 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [0,1,0,0,0,0|2,0,0]=3 161 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [0,1,0,0,0,0|2,0,1]=4 162 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [0,1,0,0,0,0|2,0,1]=4 163 B5R0.3 CC(CF)O[13CH3] 34a_100016041109_200025704644 [0,1,0,0,0,0|2,0,1]=4 164 B5R0.3 CC(CF)O[13CH3] 7a_100016041109_200025704644 [0,1,0,0,0,0|2,0,1]=4 165 B5R0.3 CC(CN)O[13CH3] 34a_100000210904_200025704644 [0,1,0,0,0,0|1,0,1]=3 166 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [0,1,0,0,0,0|2,0,0]=3 167 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [0,1,0,0,0,0|2,0,0]=3 168 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [0,1,0,0,0,0|1,0,0]=2 169 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [0,1,0,0,0,0|2,0,0]=3 170 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [0,1,0,0,0,0|2,0,0]=3 171 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [0,1,0,0,0,0|2,0,0]=3 172 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [0,1,0,0,0,0|2,0,0]=3 173 B5R0.3 CCC(C)OC 34a_100138415774_100011215416 [0,1,0,0,0,0|2,0,1]=4 174 B5R0.3 CCC(C)OC 7a_100000210228_200000210301 [0,1,0,0,0,0|2,0,1]=4 175 B5R0.3 CCC(C)O[13CH3] 7a_100000210228_200025704644 [0,1,0,0,0,0|2,0,1]=4 176 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [0,1,0,0,0,0|2,0,0]=3 177 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [0,1,0,0,0,0|2,0,0]=3 178 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [0,1,0,0,0,0|3,0,0]=4 179 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [0,1,0,0,0,0|3,0,0]=4 180 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [0,1,0,0,0,0|3,0,0]=4 181 B5R0.3 COC(C)CF 34a_100016041109_200000210301 [0,1,0,0,0,0|2,0,1]=4 182 B5R0.3 COC(C)CF 7a_100016041109_200000210301 [0,1,0,0,0,0|2,0,1]=4 183 B5R0.3 COC(C)CN 34a_100000210904_200000210301 [0,1,0,0,0,0|1,0,1]=3 184 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [0,1,0,0,0,0|2,0,1]=4 185 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [0,1,0,0,0,0|1,0,0]=2 186 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,1,0,0,0,0|2,0,1]=4 187 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,1,0,0,0,0|2,0,1]=4 188 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,1,0,0,0,0|2,0,0]=3 189 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,1,0,0,0,0|2,0,0]=3 190 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,1,0,0,0,0|2,0,0]=3 191 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,1,0,0,0,0|2,0,0]=3 192 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,1,0,0,0,0|3,0,0]=4 193 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,1,0,0,0,0|3,0,0]=4 194 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,1,0,0,0,0|3,0,0]=4 195 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,1,0,0,0,0|3,0,0]=4 196 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,1,0,0,0,0|2,0,0]=3 197 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,1,0,0,0,0|2,0,0]=3 198 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,1,0,0,0,0|2,0,0]=3 199 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,1,0,0,0,0|2,0,0]=3 200 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,1,0,0,0,0|2,0,0]=3 201 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,1,0,0,0,0|2,0,0]=3 202 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,1,0,0,0,0|2,0,0]=3 203 B2R0.1 CNC 2230a_106832991635_200000210301 [2,0,0,0,0,0|2,0,0]=4 204 B2R0.1 CNC 34a_100102657272_200000210301 [2,0,0,0,0,0|2,0,0]=4 205 B2R0.1 CNC 7a_106832991635_200000210301 [2,0,0,0,0,0|2,0,0]=4 206 B2R0.1 CN[13CH3] 2230a_106832991635_200025704644 [2,0,0,0,0,0|2,0,0]=4 207 B2R0.1 CN[13CH3] 34a_100102657272_200025704644 [2,0,0,0,0,0|2,0,0]=4 208 B2R0.1 CN[13CH3] 7a_106832991635_200025704644 [2,0,0,0,0,0|2,0,0]=4 209 B2R0.1 COC 34a_100138415774_200000210301 [2,0,0,0,0,0|2,0,0]=4 210 B2R0.1 CO[13CH3] 34a_100138415774_200025704644 [2,0,0,0,0,0|2,0,0]=4 211 B2R0.1 CSC 62a_200000210301_200000210301 [2,0,0,0,0,0|2,0,0]=4 212 B2R0.1 CS[13CH3] 62a_200000210301_200025704644 [2,0,0,0,0,0|2,0,0]=4 213 B2R0.1 CS[13CH3] 62a_200025704644_200000210301 [2,0,0,0,0,0|2,0,0]=4 214 B2R0.1 [13CH3]S[13CH3] 62a_200025704644_200025704644 [2,0,0,0,0,0|2,0,0]=4 215 B4R0.2 C#CCNC 2230a_106832991635_100000038162 [1,1,0,0,0,0|1,0,1]=4 216 B4R0.2 C#CCNC 34a_100000212058_200000210301 [1,1,0,0,0,0|1,0,1]=4 217 B4R0.2 C#CCNC 34a_100102657272_100000184674 [1,1,0,0,0,0|1,0,1]=4 218 B4R0.2 C#CCNC 7a_106832991635_100000038162 [1,1,0,0,0,0|1,0,1]=4 219 B4R0.2 C#CCN[13CH3] 34a_100000212058_200025704644 [1,1,0,0,0,0|1,0,1]=4 220 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [1,1,0,0,0,0|1,0,0]=3 221 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [1,1,0,0,0,0|1,0,0]=3 222 B4R0.2 C=CCNC 34a_100102657272_100015514636 [1,1,0,0,0,0|1,0,0]=3 223 B4R0.2 C=CCNC 7a_106832991635_100015514636 [1,1,0,0,0,0|1,0,0]=3 224 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [1,1,0,0,0,0|1,0,0]=3 225 B4R0.2 C=CCOC 34a_100138415774_100015514636 [1,1,0,0,0,0|2,0,0]=4 226 B4R0.2 C=CCOC 34a_200000210373_200000210301 [1,1,0,0,0,0|2,0,0]=4 227 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [1,1,0,0,0,0|2,0,0]=4 228 B4R0.2 C=CCSC 62a_100000210623_200000210301 [1,1,0,0,0,0|2,0,0]=4 229 B4R0.2 C=CCSC 62a_200000210301_100000210623 [1,1,0,0,0,0|2,0,0]=4 230 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [1,1,0,0,0,0|2,0,0]=4 231 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [1,1,0,0,0,0|2,0,0]=4 232 B4R0.2 CCCNC 2230a_106832991635_100000210303 [1,1,0,0,0,0|1,0,1]=4 233 B4R0.2 CCCNC 34a_100102657272_100000210303 [1,1,0,0,0,0|1,0,1]=4 234 B4R0.2 CCCNC 7a_106832991635_100000210303 [1,1,0,0,0,0|1,0,1]=4 235 B4R0.2 CCCOC 34a_100000210258_200000210301 [1,1,0,0,0,0|1,0,1]=4 236 B4R0.2 CCCOC 34a_100138415774_100000210303 [1,1,0,0,0,0|1,0,1]=4 237 B4R0.2 CCCO[13CH3] 34a_100000210258_200025704644 [1,1,0,0,0,0|1,0,1]=4 238 B4R0.2 CNCC#N 2230a_106832991635_100011215382 [1,1,0,0,0,0|1,0,1]=4 239 B4R0.2 CNCC#N 7a_106832991635_100011215382 [1,1,0,0,0,0|1,0,1]=4 240 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [1,1,0,0,0,0|0,0,0]=2 241 B4R0.2 CNCC=O 34a_100102657272_200009817547 [1,1,0,0,0,0|0,0,0]=2 242 B4R0.2 CNCC=O 7a_106832991635_200015260668 [1,1,0,0,0,0|0,0,0]=2 243 B4R0.2 CNCCF 2230a_106832991635_100011217306 [1,1,0,0,0,0|1,0,1]=4 244 B4R0.2 CNCCF 34a_100000724931_200000210301 [1,1,0,0,0,0|1,0,1]=4 245 B4R0.2 CNCCF 34a_100102657272_100011217306 [1,1,0,0,0,0|1,0,1]=4 246 B4R0.2 CNCCF 7a_106832991635_100011217306 [1,1,0,0,0,0|1,0,1]=4 247 B4R0.2 CNCCO 2230a_100016997473_200000210301 [1,1,0,0,0,0|0,0,1]=3 248 B4R0.2 CNCCO 2230a_106832991635_100000211926 [1,1,0,0,0,0|0,0,1]=3 249 B4R0.2 CNCCO 34a_100016990907_200000210301 [1,1,0,0,0,0|0,0,1]=3 250 B4R0.2 CNCCO 34a_100102657272_100000211926 [1,1,0,0,0,0|0,0,1]=3 251 B4R0.2 CNCCO 7a_106832991635_100000211926 [1,1,0,0,0,0|0,0,1]=3 252 B4R0.2 CNCOC 2230a_106832991635_100000766300 [1,1,0,0,0,0|2,0,0]=4 253 B4R0.2 CNCSC 2230a_106832991635_100011218213 [1,1,0,0,0,0|2,0,0]=4 254 B4R0.2 CNCSC 34a_100102657272_100011218213 [1,1,0,0,0,0|2,0,0]=4 255 B4R0.2 COCC=O 34a_100138415774_200009817547 [1,1,0,0,0,0|1,0,0]=3 256 B4R0.2 COCCBr 34a_100000211926_200000210301 [1,1,0,0,0,0|1,0,1]=4 257 B4R0.2 COCCF 34a_100138415774_100011217306 [1,1,0,0,0,0|1,0,1]=4 258 B4R0.2 COCCN 34a_100000210304_200000210301 [1,1,0,0,0,0|0,0,1]=3 259 B4R0.2 COCCO 34a_100138415774_100000211926 [1,1,0,0,0,0|1,0,1]=4 260 B4R0.2 CSCC=O 62a_200000210301_200015260668 [1,1,0,0,0,0|1,0,0]=3 261 B4R0.2 CSCC=O 62a_200015260668_200000210301 [1,1,0,0,0,0|1,0,0]=3 262 B4R0.2 CSCCO 62a_100000211926_200000210301 [1,1,0,0,0,0|1,0,1]=4 263 B4R0.2 CSCCO 62a_200000210301_100000211926 [1,1,0,0,0,0|1,0,1]=4 264 B4R0.2 [13CH3]NCCF 34a_100000724931_200025704644 [1,1,0,0,0,0|1,0,1]=4 265 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [1,1,0,0,0,0|0,0,1]=3 266 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [1,1,0,0,0,0|0,0,1]=3 267 B4R0.2 [13CH3]OCCBr 34a_100000211926_200025704644 [1,1,0,0,0,0|1,0,1]=4 268 B4R0.2 [13CH3]OCCN 34a_100000210304_200025704644 [1,1,0,0,0,0|0,0,1]=3 269 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [1,1,0,0,0,0|1,0,0]=3 270 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [1,1,0,0,0,0|1,0,0]=3 271 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [1,1,0,0,0,0|1,0,1]=4 272 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [1,1,0,0,0,0|1,0,1]=4 273 B6R0.1 C#CC(=O)CC#N 1458a_100000211873_100011214920 [0,2,0,0,0,0|1,0,1]=4 274 B6R0.1 C#CC(=O)CC=C 1458a_100000211873_100000210623 [0,2,0,0,0,0|2,0,0]=4 275 B6R0.1 C#CC(=O)CCC 1458a_100000211873_100000210303 [0,2,0,0,0,0|2,0,0]=4 276 B6R0.1 C#CC(=O)CCF 1458a_100000211873_100011217306 [0,2,0,0,0,0|2,0,0]=4 277 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [0,2,0,0,0,0|1,0,1]=4 278 B6R0.1 C#CCC(=O)C#C 1458a_100000211873_100000184674 [0,2,0,0,0,0|2,0,0]=4 279 B6R0.1 C#CCC(=O)C=C 1458a_100000185746_100000184674 [0,2,0,0,0,0|2,0,0]=4 280 B6R0.1 C#CCC(=O)CC 1458a_100000210414_100000184674 [0,2,0,0,0,0|2,0,0]=4 281 B6R0.1 C#CCC(=O)CC 1458a_100011220946_100000210202 [0,2,0,0,0,0|2,0,0]=4 282 B6R0.1 C#CCC(=O)CF 1458a_100011220946_100015361967 [0,2,0,0,0,0|2,0,0]=4 283 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [0,2,0,0,0,0|1,0,0]=3 284 B6R0.1 C#CCC(=O)NC 1626a_100102657272_100011220946 [0,2,0,0,0,0|2,0,0]=4 285 B6R0.1 C#CCC(=O)NC 527a_100102657272_100011220946 [0,2,0,0,0,0|2,0,0]=4 286 B6R0.1 C=C(C#N)CNC 2230a_106832991635_100000694840 [0,2,0,0,0,0|2,0,0]=4 287 B6R0.1 C=C(C#N)CNC 34a_100102657272_100000694840 [0,2,0,0,0,0|2,0,0]=4 288 B6R0.1 C=CC(=O)CC#N 1458a_100000185746_100011214920 [0,2,0,0,0,0|1,0,1]=4 289 B6R0.1 C=CC(=O)CCC 1458a_100000185746_100000210303 [0,2,0,0,0,0|2,0,0]=4 290 B6R0.1 C=CC(=O)CCF 1458a_100000185746_100011217306 [0,2,0,0,0,0|2,0,0]=4 291 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [0,2,0,0,0,0|1,0,1]=4 292 B6R0.1 C=CC(=O)NCC 240690a_100015525214_200121576911 [0,2,0,0,0,0|2,0,0]=4 293 B6R0.1 C=CC(=O)NNC 22a_100016993582_100000185746 [0,2,0,0,0,0|2,0,0]=4 294 B6R0.1 C=CC(O)CNC 2230a_106832991635_100000730141 [0,2,0,0,0,0|1,0,1]=4 295 B6R0.1 C=CC(O)CNC 34a_100102657272_100000730141 [0,2,0,0,0,0|1,0,1]=4 296 B6R0.1 C=CC(O)CNC 7a_106832991635_100000730141 [0,2,0,0,0,0|1,0,1]=4 297 B6R0.1 C=CCC(=O)C=C 1458a_100000185746_100000210623 [0,2,0,0,0,0|2,0,0]=4 298 B6R0.1 C=CCC(=O)CC 1458a_100000210193_100000210202 [0,2,0,0,0,0|2,0,0]=4 299 B6R0.1 C=CCC(=O)CC 1458a_100000210414_100000210623 [0,2,0,0,0,0|2,0,0]=4 300 B6R0.1 C=CCC(=O)CF 1458a_100000210193_100015361967 [0,2,0,0,0,0|2,0,0]=4 301 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [0,2,0,0,0,0|1,0,0]=3 302 B6R0.1 C=CCC(=O)NC 11a_106832991635_100000210193 [0,2,0,0,0,0|2,0,0]=4 303 B6R0.1 C=CCC(=O)NC 1626a_100102657272_100000210193 [0,2,0,0,0,0|2,0,0]=4 304 B6R0.1 C=CCC(=O)NC 240690a_100102657272_100000210193 [0,2,0,0,0,0|2,0,0]=4 305 B6R0.1 C=CCC(=O)NC 527a_100102657272_100000210193 [0,2,0,0,0,0|2,0,0]=4 306 B6R0.1 CC#CC(=O)CC 1458a_100000763181_100000210202 [0,2,0,0,0,0|2,0,0]=4 307 B6R0.1 CC#CC(=O)CF 1458a_100000763181_100015361967 [0,2,0,0,0,0|2,0,0]=4 308 B6R0.1 CC(CN)CO[13CH3] 34a_100000744482_200025704644 [0,2,0,0,0,0|1,0,1]=4 309 B6R0.1 CC(CN)OCF 34a_100000210904_100015361967 [0,2,0,0,0,0|1,0,1]=4 310 B6R0.1 CC(CO)CN[13CH3] 34a_100000744482_200025704644 [0,2,0,0,0,0|1,0,1]=4 311 B6R0.1 CC=CC(=O)CC 1458a_100000210699_100000210202 [0,2,0,0,0,0|2,0,0]=4 312 B6R0.1 CC=CC(=O)CF 1458a_100000210699_100015361967 [0,2,0,0,0,0|2,0,0]=4 313 B6R0.1 CCC(=O)C=CBr 1458a_100016273825_100000210202 [0,2,0,0,0,0|2,0,0]=4 314 B6R0.1 CCC(=O)C=CCl 1458a_200016279998_100000210202 [0,2,0,0,0,0|2,0,0]=4 315 B6R0.1 CCC(=O)C=CI 1458a_100016256311_100000210202 [0,2,0,0,0,0|2,0,0]=4 316 B6R0.1 CCC(=O)CC#N 1458a_100000210414_100011214920 [0,2,0,0,0,0|1,0,1]=4 317 B6R0.1 CCC(=O)CC#N 1458a_100051588842_100000210202 [0,2,0,0,0,0|1,0,1]=4 318 B6R0.1 CCC(=O)CCF 1458a_100000210414_100011217306 [0,2,0,0,0,0|2,0,0]=4 319 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [0,2,0,0,0,0|1,0,0]=3 320 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [0,2,0,0,0,0|1,0,0]=3 321 B6R0.1 CCC(=O)CNC 7a_106832991635_100000747405 [0,2,0,0,0,0|1,0,0]=3 322 B6R0.1 CCC(=O)COC 1458a_100000210968_100000210202 [0,2,0,0,0,0|1,0,0]=3 323 B6R0.1 CCC(=O)COC 34a_100000725409_200000210301 [0,2,0,0,0,0|1,0,0]=3 324 B6R0.1 CCC(=O)CO[13CH3] 34a_100000725409_200025704644 [0,2,0,0,0,0|1,0,0]=3 325 B6R0.1 CCC(=O)CSC 1458a_100000184570_100000210202 [0,2,0,0,0,0|1,1,0]=4 326 B6R0.1 CCC(=O)CSC 62a_100000747405_200000210301 [0,2,0,0,0,0|1,1,0]=4 327 B6R0.1 CCC(=O)CSC 62a_200000210301_100000747405 [0,2,0,0,0,0|1,1,0]=4 328 B6R0.1 CCC(=O)CS[13CH3] 62a_100000747405_200025704644 [0,2,0,0,0,0|1,1,0]=4 329 B6R0.1 CCC(=O)CS[13CH3] 62a_200025704644_100000747405 [0,2,0,0,0,0|1,1,0]=4 330 B6R0.1 CCC(=O)NNC 22a_100016993582_100000210414 [0,2,0,0,0,0|2,0,0]=4 331 B6R0.1 CCC(O)CNC 2230a_100011218483_200000210301 [0,2,0,0,0,0|1,0,1]=4 332 B6R0.1 CCC(O)CNC 2230a_106832991635_100011218378 [0,2,0,0,0,0|1,0,1]=4 333 B6R0.1 CCC(O)CNC 34a_100102657272_100011218378 [0,2,0,0,0,0|1,0,1]=4 334 B6R0.1 CCC(O)CNC 7a_106832991635_100011218378 [0,2,0,0,0,0|1,0,1]=4 335 B6R0.1 CCC(O)CN[13CH3] 2230a_100011218483_200025704644 [0,2,0,0,0,0|1,0,1]=4 336 B6R0.1 CCCC(=O)CC 1458a_100000210414_100000210303 [0,2,0,0,0,0|2,0,0]=4 337 B6R0.1 CCCC(=O)CC 1458a_100000211992_100000210202 [0,2,0,0,0,0|2,0,0]=4 338 B6R0.1 CCCC(=O)CF 1458a_100000211992_100015361967 [0,2,0,0,0,0|2,0,0]=4 339 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [0,2,0,0,0,0|1,0,0]=3 340 B6R0.1 CCCC(=O)NC 11a_106832991635_100000211992 [0,2,0,0,0,0|2,0,0]=4 341 B6R0.1 CCCC(=O)NC 1626a_100102657272_100000211992 [0,2,0,0,0,0|2,0,0]=4 342 B6R0.1 CCCC(=O)NC 240690a_100102657272_100000211992 [0,2,0,0,0,0|2,0,0]=4 343 B6R0.1 CCCC(=O)NC 527a_100102657272_100000211992 [0,2,0,0,0,0|2,0,0]=4 344 B6R0.1 CCNC(=O)CC 11a_100015525214_100000210414 [0,2,0,0,0,0|2,0,0]=4 345 B6R0.1 CCNC(=O)CC 240690a_100015525214_100000210414 [0,2,0,0,0,0|2,0,0]=4 346 B6R0.1 CCNC(=O)CC 527a_100015525214_100000210414 [0,2,0,0,0,0|2,0,0]=4 347 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [0,2,0,0,0,0|1,0,0]=3 348 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [0,2,0,0,0,0|1,0,0]=3 349 B6R0.1 CCNC(=O)NC 2708a_100015525214_106832991635 [0,2,0,0,0,0|2,0,0]=4 350 B6R0.1 CCNC(=O)NC 2708a_100102657272_100015525214 [0,2,0,0,0,0|2,0,0]=4 351 B6R0.1 CCNC(=O)NC 273464a_100015525214_100102657272 [0,2,0,0,0,0|2,0,0]=4 352 B6R0.1 CCNC(=O)NC 273464a_100102657272_100015525214 [0,2,0,0,0,0|2,0,0]=4 353 B6R0.1 CCNC(=O)NC 512a_100015525214_100102657272 [0,2,0,0,0,0|2,0,0]=4 354 B6R0.1 CCNC(=O)NC 512a_106832991638_100015525214 [0,2,0,0,0,0|2,0,0]=4 355 B6R0.1 CCOC(C)CN 34a_100000210904_100000210202 [0,2,0,0,0,0|1,0,1]=4 356 B6R0.1 CNC(=O)CC#N 1626a_100102657272_100051588842 [0,2,0,0,0,0|1,0,1]=4 357 B6R0.1 CNC(=O)CC#N 240690a_100102657272_100051588842 [0,2,0,0,0,0|1,0,1]=4 358 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [0,2,0,0,0,0|2,0,0]=4 359 B6R0.1 CNC(=O)CN[13CH3] 2230a_100000693194_200025704644 [0,2,0,0,0,0|1,0,0]=3 360 B6R0.1 CNC(=O)COC 11a_106832991635_100000210968 [0,2,0,0,0,0|2,0,0]=4 361 B6R0.1 CNC(=O)COC 1626a_100102657272_100000210968 [0,2,0,0,0,0|2,0,0]=4 362 B6R0.1 CNC(=O)COC 240690a_100102657272_100000210968 [0,2,0,0,0,0|2,0,0]=4 363 B6R0.1 CNC(=O)COC 34a_100000750040_200000210301 [0,2,0,0,0,0|2,0,0]=4 364 B6R0.1 CNC(=O)COC 34a_100138415774_100000183359 [0,2,0,0,0,0|2,0,0]=4 365 B6R0.1 CNC(=O)COC 527a_100102657272_100000210968 [0,2,0,0,0,0|2,0,0]=4 366 B6R0.1 CNC(=O)CO[13CH3] 34a_100000750040_200025704644 [0,2,0,0,0,0|2,0,0]=4 367 B6R0.1 CNC(=O)CSC 11a_106832991635_100000184570 [0,2,0,0,0,0|2,0,0]=4 368 B6R0.1 CNC(=O)CSC 1626a_100102657272_100000184570 [0,2,0,0,0,0|2,0,0]=4 369 B6R0.1 CNC(=O)CSC 240690a_100102657272_100000184570 [0,2,0,0,0,0|2,0,0]=4 370 B6R0.1 CNC(=O)CSC 527a_100102657272_100000184570 [0,2,0,0,0,0|2,0,0]=4 371 B6R0.1 CNC(=O)CSC 62a_100000183359_200000210301 [0,2,0,0,0,0|2,0,0]=4 372 B6R0.1 CNC(=O)CSC 62a_200000210301_100000183359 [0,2,0,0,0,0|2,0,0]=4 373 B6R0.1 CNC(=O)CS[13CH3] 62a_100000183359_200025704644 [0,2,0,0,0,0|2,0,0]=4 374 B6R0.1 CNC(=O)CS[13CH3] 62a_200025704644_100000183359 [0,2,0,0,0,0|2,0,0]=4 375 B6R0.1 CNCC(=O)NC 2230a_100000693194_200000210301 [0,2,0,0,0,0|1,0,0]=3 376 B6R0.1 CNCC(=O)NC 2230a_106832991635_100000183359 [0,2,0,0,0,0|1,0,0]=3 377 B6R0.1 CNCC(=O)NC 34a_100102657272_100000183359 [0,2,0,0,0,0|1,0,0]=3 378 B6R0.1 CNCC(=O)NC 7a_106832991635_100000183359 [0,2,0,0,0,0|1,0,0]=3 379 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [0,2,0,0,0,0|0,0,0]=2 380 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [0,2,0,0,0,0|0,0,0]=2 381 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [0,2,0,0,0,0|0,0,0]=2 382 B6R0.1 CNCC(C)CO 34a_100000744482_200000210301 [0,2,0,0,0,0|1,0,1]=4 383 B6R0.1 CNCC(O)CO 2230a_106832991635_100011219619 [0,2,0,0,0,0|0,0,2]=4 384 B6R0.1 CNCC(O)CO 34a_100102657272_100011219619 [0,2,0,0,0,0|0,0,2]=4 385 B6R0.1 CNCC(O)CO 7a_106832991635_100011219619 [0,2,0,0,0,0|0,0,2]=4 386 B6R0.1 CNC[C@@H](C)CO 2230a_106832991635_100000059175 [0,2,0,0,0,0|1,0,1]=4 387 B6R0.1 CNC[C@@H](C)CO 34a_100102657272_100000059175 [0,2,0,0,0,0|1,0,1]=4 388 B6R0.1 CNC[C@@H](C)CO 7a_106832991635_100000059175 [0,2,0,0,0,0|1,0,1]=4 389 B6R0.1 CNC[C@@H](C)OC 2230a_100020591295_200000210301 [0,2,0,0,0,0|1,0,1]=4 390 B6R0.1 CNC[C@@H](F)CO 34a_100015665980_200000210301 [0,2,0,0,0,0|1,0,1]=4 391 B6R0.1 CNC[C@@H](O)CF 2230a_106832991635_100015614560 [0,2,0,0,0,0|1,0,1]=4 392 B6R0.1 CNC[C@@H](O)CF 34a_100102657272_100015614560 [0,2,0,0,0,0|1,0,1]=4 393 B6R0.1 CNC[C@@H](O)CF 7a_106832991635_100015614560 [0,2,0,0,0,0|1,0,1]=4 394 B6R0.1 CNC[C@@H](O)CO 2230a_106832991635_100009815848 [0,2,0,0,0,0|0,0,2]=4 395 B6R0.1 CNC[C@@H](O)CO 34a_100102657272_100009815848 [0,2,0,0,0,0|0,0,2]=4 396 B6R0.1 CNC[C@@H](O)CO 7a_106832991635_100009815848 [0,2,0,0,0,0|0,0,2]=4 397 B6R0.1 CNC[C@H](O)CO 2230a_100020644852_200000210301 [0,2,0,0,0,0|0,0,2]=4 398 B6R0.1 CNNC(=O)CO 22a_100016993582_100000210174 [0,2,0,0,0,0|1,0,0]=3 399 B6R0.1 CNNC(=O)NC 273464a_100102657272_100016993582 [0,2,0,0,0,0|2,0,0]=4 400 B6R0.1 CNNC(=O)NC 512a_100016993582_100102657272 [0,2,0,0,0,0|2,0,0]=4 401 B6R0.1 CNNC(=O)NC 512a_106832991638_100016993582 [0,2,0,0,0,0|2,0,0]=4 402 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [0,2,0,0,0,0|1,0,0]=3 403 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [0,2,0,0,0,0|1,0,0]=3 404 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [0,2,0,0,0,0|1,0,0]=3 405 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [0,2,0,0,0,0|1,0,0]=3 406 B6R0.1 COCC(=O)CF 1458a_100000210968_100015361967 [0,2,0,0,0,0|1,0,0]=3 407 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [0,2,0,0,0,0|1,0,0]=3 408 B6R0.1 COCC(C)CN 34a_100000744482_200000210301 [0,2,0,0,0,0|1,0,1]=4 409 B6R0.1 COC[C@H](F)CN 34a_100015665980_200000210301 [0,2,0,0,0,0|1,0,1]=4 410 B6R0.1 CO[C@H](C)CN[13CH3] 2230a_100020591295_200025704644 [0,2,0,0,0,0|1,0,1]=4 411 B6R0.1 CSCC(=O)CF 1458a_100000184570_100015361967 [0,2,0,0,0,0|1,1,0]=4 412 B6R0.1 N#CCC(=O)CF 1458a_100051588842_100015361967 [0,2,0,0,0,0|1,0,1]=4 413 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [0,2,0,0,0,0|0,0,1]=3 414 B6R0.1 O=C(C=CBr)CF 1458a_100016273825_100015361967 [0,2,0,0,0,0|2,0,0]=4 415 B6R0.1 O=C(C=CCl)CF 1458a_200016279998_100015361967 [0,2,0,0,0,0|2,0,0]=4 416 B6R0.1 O=C(C=CI)CF 1458a_100016256311_100015361967 [0,2,0,0,0,0|2,0,0]=4 417 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [0,2,0,0,0,0|1,0,0]=3 418 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [0,2,0,0,0,0|1,0,0]=3 419 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [0,2,0,0,0,0|1,0,0]=3 420 B6R0.1 [13CH3]NC[C@@H](F)CO 34a_100015665980_200025704644 [0,2,0,0,0,0|1,0,1]=4 421 B6R0.1 [13CH3]NC[C@H](O)CO 2230a_100020644852_200025704644 [0,2,0,0,0,0|0,0,2]=4 422 B6R0.1 [13CH3]OC[C@H](F)CN 34a_100015665980_200025704644 [0,2,0,0,0,0|1,0,1]=4 423 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,2,0,0,0,0|2,0,0]=4 424 B6R0.2 C=C(C)CN(C)C 2230a_100000225649_200000210301 [0,2,0,0,0,0|2,0,0]=4 425 B6R0.2 C=C(C)CN(C)C 2230a_100102631434_100000748629 [0,2,0,0,0,0|2,0,0]=4 426 B6R0.2 C=C(C)CN(C)C 269982a_100000225649_200000210301 [0,2,0,0,0,0|2,0,0]=4 427 B6R0.2 C=C(C)CN(C)C 269982a_100102631434_100000748629 [0,2,0,0,0,0|2,0,0]=4 428 B6R0.2 C=C(C)CN(C)[13CH3] 2230a_100000225649_200025704644 [0,2,0,0,0,0|2,0,0]=4 429 B6R0.2 C=C(C)CN(C)[13CH3] 269982a_100000225649_200025704644 [0,2,0,0,0,0|2,0,0]=4 430 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,2,0,0,0,0|2,0,0]=4 431 B6R0.2 C=C(F)CN(C)C 2230a_100102631434_100009893438 [0,2,0,0,0,0|2,0,0]=4 432 B6R0.2 C=C(F)CN(C)C 269982a_100102631434_100009893438 [0,2,0,0,0,0|2,0,0]=4 433 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,2,0,0,0,0|1,0,0]=3 434 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,2,0,0,0,0|1,0,0]=3 435 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,2,0,0,0,0|1,0,1]=4 436 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [0,2,0,0,0,0|2,0,0]=4 437 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [0,2,0,0,0,0|2,0,0]=4 438 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,2,0,0,0,0|2,0,0]=4 439 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [0,2,0,0,0,0|2,0,0]=4 440 B6R0.2 CC(=O)CN(C)C 1458a_100000750896_200000210301 [0,2,0,0,0,0|1,0,0]=3 441 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,2,0,0,0,0|2,0,0]=4 442 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,2,0,0,0,0|1,0,1]=4 443 B6R0.2 CC(=O)C[S+](C)C 1458a_200159257847_200000210301 [0,2,0,0,0,0|2,0,0]=4 444 B6R0.2 CC(=O)NC(C)C 11a_100138425928_100015343762 [0,2,0,0,0,0|2,0,0]=4 445 B6R0.2 CC(=O)NC(C)C 1626a_100138425928_100015343762 [0,2,0,0,0,0|2,0,0]=4 446 B6R0.2 CC(=O)NC(C)C 240690a_100138425928_100015343762 [0,2,0,0,0,0|2,0,0]=4 447 B6R0.2 CC(=O)NC(C)C 527a_100138425928_100103153847 [0,2,0,0,0,0|2,0,0]=4 448 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [0,2,0,0,0,0|2,0,0]=4 449 B6R0.2 CC(O)CN(C)C 2230a_100000227577_200000210301 [0,2,0,0,0,0|1,0,1]=4 450 B6R0.2 CC(O)CN(C)C 2230a_100102631434_100011218427 [0,2,0,0,0,0|1,0,1]=4 451 B6R0.2 CC(O)CN(C)C 269982a_100000227577_200000210301 [0,2,0,0,0,0|1,0,1]=4 452 B6R0.2 CC(O)CN(C)C 269982a_100102631434_100011218427 [0,2,0,0,0,0|1,0,1]=4 453 B6R0.2 CC(O)CN(C)[13CH3] 2230a_100000227577_200025704644 [0,2,0,0,0,0|1,0,1]=4 454 B6R0.2 CC(O)CN(C)[13CH3] 269982a_100000227577_200025704644 [0,2,0,0,0,0|1,0,1]=4 455 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [0,2,0,0,0,0|1,0,0]=3 456 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [0,2,0,0,0,0|1,0,0]=3 457 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [0,2,0,0,0,0|1,0,0]=3 458 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,2,0,0,0,0|0,0,0]=2 459 B6R0.2 CN(C)CC(=O)[13CH3] 1458a_100000750896_200025704644 [0,2,0,0,0,0|1,0,0]=3 460 B6R0.2 CN(C)CC(=O)[O-] 269982a_100102631434_100020667443 [0,2,0,0,0,0|0,0,1]=3 461 B6R0.2 CN(C)C[N+](=O)[O-] 269982a_100102631434_100000761209 [0,2,0,0,0,0|1,0,1]=4 462 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [0,2,0,0,0,0|1,0,0]=3 463 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,2,0,0,0,0|0,0,0]=2 464 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,2,0,0,0,0|2,0,0]=4 465 B6R0.2 C[C@@H](O)CN(C)C 2230a_100102631434_100009817552 [0,2,0,0,0,0|1,0,1]=4 466 B6R0.2 C[C@@H](O)CN(C)C 269982a_100102631434_100009817552 [0,2,0,0,0,0|1,0,1]=4 467 B6R0.2 C[S+](C)CC(=O)[13CH3] 1458a_200159257847_200025704644 [0,2,0,0,0,0|2,0,0]=4 468 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,2,0,0,0,0|1,0,0]=3 469 B6R0.3 C#CC(=O)C(C)C 1458a_100000211873_100000210206 [0,2,0,0,0,0|2,0,0]=4 470 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [0,2,0,0,0,0|2,0,0]=4 471 B6R0.3 C=C(C)C(=O)CC 1458a_100000185857_100000210202 [0,2,0,0,0,0|2,0,0]=4 472 B6R0.3 C=C(C)C(=O)CF 1458a_100000185857_100015361967 [0,2,0,0,0,0|2,0,0]=4 473 B6R0.3 C=C(C)C(C)NC 269862a_106832991636_100011216138 [0,2,0,0,0,0|2,0,0]=4 474 B6R0.3 C=CC(=O)C(C)C 1458a_100000185746_100000210206 [0,2,0,0,0,0|2,0,0]=4 475 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [0,2,0,0,0,0|2,0,0]=4 476 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [0,2,0,0,0,0|2,0,0]=4 477 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [0,2,0,0,0,0|1,0,1]=4 478 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [0,2,0,0,0,0|1,0,1]=4 479 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,2,0,0,0,0|2,0,0]=4 480 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [0,2,0,0,0,0|2,0,0]=4 481 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [0,2,0,0,0,0|2,0,0]=4 482 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,2,0,0,0,0|1,0,1]=4 483 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [0,2,0,0,0,0|1,0,1]=4 484 B6R0.3 CC(C)C(=O)CF 1458a_100000210198_100015361967 [0,2,0,0,0,0|2,0,0]=4 485 B6R0.3 CC(C)C(=O)CO 1458a_100000210174_100000210206 [0,2,0,0,0,0|1,0,0]=3 486 B6R0.3 CC(F)C(=O)CF 1458a_100000062450_100015361967 [0,2,0,0,0,0|2,0,0]=4 487 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [0,2,0,0,0,0|2,0,0]=4 488 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [0,2,0,0,0,0|2,0,0]=4 489 B6R0.3 CCC(=O)C(C)C 1458a_100000210198_100000210202 [0,2,0,0,0,0|2,0,0]=4 490 B6R0.3 CCC(=O)C(C)C 1458a_100000210414_100000210206 [0,2,0,0,0,0|2,0,0]=4 491 B6R0.3 CCC(=O)C(C)F 1458a_100000062450_100000210202 [0,2,0,0,0,0|2,0,0]=4 492 B6R0.3 CCC(=O)C(O)O 1458a_100000233687_100000210202 [0,2,0,0,0,0|1,0,0]=3 493 B6R0.3 CCC(=O)N(C)C 11a_100102631434_100000210414 [0,2,0,0,0,0|2,0,0]=4 494 B6R0.3 CCC(=O)N(C)C 1626a_100102631434_100000210414 [0,2,0,0,0,0|2,0,0]=4 495 B6R0.3 CCC(=O)N(C)C 240690a_100102631434_100000210414 [0,2,0,0,0,0|2,0,0]=4 496 B6R0.3 CCC(=O)N(C)C 527a_100102631434_100000210414 [0,2,0,0,0,0|2,0,0]=4 497 B6R0.3 CCC(=O)[C@@H](C)O 1458a_100000717761_100000210202 [0,2,0,0,0,0|1,0,0]=3 498 B6R0.3 CCC(=O)[C@H](C)O 1458a_217856618621_100000210202 [0,2,0,0,0,0|1,0,0]=3 499 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,2,0,0,0,0|2,0,0]=4 500 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,2,0,0,0,0|2,0,0]=4 501 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,2,0,0,0,0|2,0,0]=4 502 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,2,0,0,0,0|1,0,1]=4 503 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,2,0,0,0,0|1,0,1]=4 504 B6R0.3 CCN(C)C(=O)C 11a_100000225621_100015343762 [0,2,0,0,0,0|2,0,0]=4 505 B6R0.3 CCN(C)C(=O)C 1626a_100000225621_100015343762 [0,2,0,0,0,0|2,0,0]=4 506 B6R0.3 CCN(C)C(=O)C 240690a_100000225621_100015343762 [0,2,0,0,0,0|2,0,0]=4 507 B6R0.3 CCN(C)C(=O)C 527a_100000225621_100103153847 [0,2,0,0,0,0|2,0,0]=4 508 B6R0.3 CN(C)C(=O)CO 240690a_100102631434_100000210174 [0,2,0,0,0,0|2,0,0]=4 509 B6R0.3 CN(C)C(=O)CO 527a_100102631434_100000210174 [0,2,0,0,0,0|2,0,0]=4 510 B6R0.3 CNC(=O)C(=O)C 1458a_100011218921_200000210301 [0,2,0,0,0,0|1,0,1]=4 511 B6R0.3 CNC(=O)C(=O)N 240690a_100102657272_100011215815 [0,2,0,0,0,0|1,0,1]=4 512 B6R0.3 CNC(=O)C(=O)[13CH3] 1458a_100011218921_200025704644 [0,2,0,0,0,0|1,0,1]=4 513 B6R0.3 CNC(=O)C(C)C 11a_106832991635_100000210198 [0,2,0,0,0,0|2,0,0]=4 514 B6R0.3 CNC(=O)C(C)C 1626a_100102657272_100000210198 [0,2,0,0,0,0|2,0,0]=4 515 B6R0.3 CNC(=O)C(C)C 240690a_100102657272_100000210198 [0,2,0,0,0,0|2,0,0]=4 516 B6R0.3 CNC(=O)C(C)C 527a_100102657272_100000210198 [0,2,0,0,0,0|2,0,0]=4 517 B6R0.3 CNC(=O)C(C)F 11a_106832991635_100000062450 [0,2,0,0,0,0|2,0,0]=4 518 B6R0.3 CNC(=O)C(C)F 1626a_100102657272_100000062450 [0,2,0,0,0,0|2,0,0]=4 519 B6R0.3 CNC(=O)C(C)F 240690a_100102657272_100000062450 [0,2,0,0,0,0|2,0,0]=4 520 B6R0.3 CNC(=O)C(C)F 527a_100102657272_100000062450 [0,2,0,0,0,0|2,0,0]=4 521 B6R0.3 CNC(=O)C(F)F 11a_106832991635_100000210393 [0,2,0,0,0,0|2,0,0]=4 522 B6R0.3 CNC(=O)C(F)F 1626a_100102657272_100000210393 [0,2,0,0,0,0|2,0,0]=4 523 B6R0.3 CNC(=O)C(F)F 240690a_100102657272_100000210393 [0,2,0,0,0,0|2,0,0]=4 524 B6R0.3 CNC(=O)C(F)F 527a_100102657272_100000210393 [0,2,0,0,0,0|2,0,0]=4 525 B6R0.3 CNC(=O)C(O)O 240690a_100102657272_100000233687 [0,2,0,0,0,0|2,0,0]=4 526 B6R0.3 CNC(=O)[C@@H](C)O 240690a_100102657272_100000717761 [0,2,0,0,0,0|2,0,0]=4 527 B6R0.3 CNC(=O)[C@H](C)O 1626a_100102657272_217856618621 [0,2,0,0,0,0|2,0,0]=4 528 B6R0.3 CNC(=O)[C@H](C)O 240690a_100102657272_217856618621 [0,2,0,0,0,0|2,0,0]=4 529 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [0,2,0,0,0,0|1,0,0]=3 530 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [0,2,0,0,0,0|1,0,0]=3 531 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [0,2,0,0,0,0|1,0,0]=3 532 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [0,2,0,0,0,0|1,0,0]=3 533 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [0,2,0,0,0,0|1,0,0]=3 534 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [0,2,0,0,0,0|1,0,0]=3 535 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [0,2,0,0,0,0|1,0,0]=3 536 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [0,2,0,0,0,0|1,0,0]=3 537 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [0,2,0,0,0,0|0,0,1]=3 538 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,2,0,0,0,0|0,0,0]=2 539 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [0,2,0,0,0,0|1,0,0]=3 540 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [0,2,0,0,0,0|1,0,0]=3 541 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,2,0,0,0,0|2,0,0]=4 542 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,2,0,0,0,0|2,0,0]=4 543 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,2,0,0,0,0|2,0,0]=4 544 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,2,0,0,0,0|2,0,0]=4 545 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,2,0,0,0,0|2,0,0]=4 546 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,2,0,0,0,0|1,0,1]=4 547 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,2,0,0,0,0|1,0,1]=4 548 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,2,0,0,0,0|2,0,0]=4 549 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,2,0,0,0,0|2,0,0]=4 550 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [0,2,0,0,0,0|2,0,0]=4 551 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [0,2,0,0,0,0|2,0,0]=4 552 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [0,2,0,0,0,0|2,0,0]=4 553 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [0,2,0,0,0,0|2,0,0]=4 554 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [0,2,0,0,0,0|2,0,0]=4 555 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [0,2,0,0,0,0|2,0,0]=4 556 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [0,2,0,0,0,0|2,0,0]=4 557 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [0,2,0,0,0,0|2,0,0]=4 558 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [0,2,0,0,0,0|1,0,1]=4 559 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [0,2,0,0,0,0|1,0,1]=4 560 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [0,2,0,0,0,0|1,0,0]=3 561 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [0,2,0,0,0,0|1,0,0]=3 562 B6R0.3 C[C@@H](O)C(=O)CF 1458a_100000717761_100015361967 [0,2,0,0,0,0|1,0,0]=3 563 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,2,0,0,0,0|2,0,0]=4 564 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,2,0,0,0,0|2,0,0]=4 565 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,2,0,0,0,0|0,0,0]=2 566 B6R0.3 C[C@H](O)C(=O)CF 1458a_217856618621_100015361967 [0,2,0,0,0,0|1,0,0]=3 567 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,2,0,0,0,0|1,0,1]=4 568 B6R0.3 O=C(CF)C(O)O 1458a_100000233687_100015361967 [0,2,0,0,0,0|1,0,0]=3 569 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,2,0,0,0,0|1,0,1]=4 570 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [0,2,0,0,0,0|2,0,0]=4 571 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [0,2,0,0,0,0|2,0,0]=4 572 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [0,2,0,0,0,0|1,0,1]=4 573 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [0,2,0,0,0,0|1,0,1]=4 574 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [0,2,0,0,0,0|2,0,0]=4 575 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [0,2,0,0,0,0|2,0,0]=4 576 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [0,2,0,0,0,0|2,0,0]=4 577 B6R0.4 C#CCNC(=O)C 11a_100000212058_100015343762 [0,2,0,0,0,0|2,0,0]=4 578 B6R0.4 C#CCNC(=O)C 1626a_100000212058_100015343762 [0,2,0,0,0,0|2,0,0]=4 579 B6R0.4 C#CCNC(=O)C 240690a_100000212058_100015343762 [0,2,0,0,0,0|2,0,0]=4 580 B6R0.4 C#CCNC(=O)C 527a_100000212058_100103153847 [0,2,0,0,0,0|2,0,0]=4 581 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [0,2,0,0,0,0|2,0,0]=4 582 B6R0.4 C=C(C)CCNC 2230a_106832991635_100000730704 [0,2,0,0,0,0|2,0,0]=4 583 B6R0.4 C=C(C)CCNC 34a_100102657272_100000730704 [0,2,0,0,0,0|2,0,0]=4 584 B6R0.4 C=C(C)CCNC 7a_106832991635_100000730704 [0,2,0,0,0,0|2,0,0]=4 585 B6R0.4 C=C(C)CNCC 2230a_100015525214_100000748629 [0,2,0,0,0,0|2,0,0]=4 586 B6R0.4 C=C(F)CNCC 2230a_100015525214_100009893438 [0,2,0,0,0,0|2,0,0]=4 587 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [0,2,0,0,0,0|2,0,0]=4 588 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [0,2,0,0,0,0|2,0,0]=4 589 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [0,2,0,0,0,0|2,0,0]=4 590 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [0,2,0,0,0,0|2,0,0]=4 591 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [0,2,0,0,0,0|2,0,0]=4 592 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [0,2,0,0,0,0|2,0,0]=4 593 B6R0.4 CC#CCC(=O)C 1458a_100000070787_100000748600 [0,2,0,0,0,0|2,0,0]=4 594 B6R0.4 CC(=CCN[13CH3])C 34a_100000718196_200025704644 [0,2,0,0,0,0|2,0,0]=4 595 B6R0.4 CC(=O)C#CCO 1458a_100000049017_200000210301 [0,2,0,0,0,0|2,0,0]=4 596 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [0,2,0,0,0,0|1,0,1]=4 597 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [0,2,0,0,0,0|1,0,1]=4 598 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [0,2,0,0,0,0|2,0,0]=4 599 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [0,2,0,0,0,0|2,0,0]=4 600 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [0,2,0,0,0,0|2,0,0]=4 601 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [0,2,0,0,0,0|2,0,0]=4 602 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [0,2,0,0,0,0|2,0,0]=4 603 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [0,2,0,0,0,0|2,0,0]=4 604 B6R0.4 CC(=O)COCF 34a_100000211253_100015361967 [0,2,0,0,0,0|2,0,0]=4 605 B6R0.4 CC(=O)NCC#N 1626a_100000734998_100015343762 [0,2,0,0,0,0|1,0,1]=4 606 B6R0.4 CC(=O)NCC#N 527a_100000734998_100103153847 [0,2,0,0,0,0|1,0,1]=4 607 B6R0.4 CC(=O)NCCF 11a_100000724931_100015343762 [0,2,0,0,0,0|2,0,0]=4 608 B6R0.4 CC(=O)NCCF 1626a_100000724931_100015343762 [0,2,0,0,0,0|2,0,0]=4 609 B6R0.4 CC(=O)NCCF 240690a_100000724931_100015343762 [0,2,0,0,0,0|2,0,0]=4 610 B6R0.4 CC(=O)NCCF 527a_100000724931_100103153847 [0,2,0,0,0,0|2,0,0]=4 611 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [0,2,0,0,0,0|2,0,0]=4 612 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [0,2,0,0,0,0|2,0,0]=4 613 B6R0.4 CC(=O)OCS[13CH3] 62a_100000076356_200025704644 [0,2,0,0,0,0|2,0,0]=4 614 B6R0.4 CC(=O)OCS[13CH3] 62a_200025704644_100000076356 [0,2,0,0,0,0|2,0,0]=4 615 B6R0.4 CC(O)CCN[13CH3] 2230a_200000755665_200025704644 [0,2,0,0,0,0|1,0,1]=4 616 B6R0.4 CC(O)CNCF 34a_100000210904_100015361967 [0,2,0,0,0,0|1,0,1]=4 617 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [0,2,0,0,0,0|2,0,0]=4 618 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [0,2,0,0,0,0|2,0,0]=4 619 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [0,2,0,0,0,0|2,0,0]=4 620 B6R0.4 CCC#CC(=O)C 1458a_100011827653_200000210301 [0,2,0,0,0,0|2,0,0]=4 621 B6R0.4 CCC#CC(=O)[13CH3] 1458a_100011827653_200025704644 [0,2,0,0,0,0|2,0,0]=4 622 B6R0.4 CCC=CC(=O)C 1458a_100000212282_200000210301 [0,2,0,0,0,0|2,0,0]=4 623 B6R0.4 CCC=CC(=O)[13CH3] 1458a_100000212282_200025704644 [0,2,0,0,0,0|2,0,0]=4 624 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [0,2,0,0,0,0|2,0,0]=4 625 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [0,2,0,0,0,0|2,0,0]=4 626 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [0,2,0,0,0,0|2,0,0]=4 627 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [0,2,0,0,0,0|2,0,0]=4 628 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [0,2,0,0,0,0|2,0,0]=4 629 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [0,2,0,0,0,0|2,0,0]=4 630 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [0,2,0,0,0,0|2,0,0]=4 631 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [0,2,0,0,0,0|1,0,0]=3 632 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [0,2,0,0,0,0|1,0,0]=3 633 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [0,2,0,0,0,0|0,0,0]=2 634 B6R0.4 CCNCC(C)O 2230a_100000210904_100000210202 [0,2,0,0,0,0|1,0,1]=4 635 B6R0.4 CCNCC(C)O 2230a_100015525214_100011218427 [0,2,0,0,0,0|1,0,1]=4 636 B6R0.4 CCNCC(C)O 34a_100000210904_100000210202 [0,2,0,0,0,0|1,0,1]=4 637 B6R0.4 CCNC[C@@H](C)O 2230a_100015525214_100009817552 [0,2,0,0,0,0|1,0,1]=4 638 B6R0.4 CCNNC(=O)C 22a_100000756455_100000070787 [0,2,0,0,0,0|2,0,0]=4 639 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [0,2,0,0,0,0|2,0,0]=4 640 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [0,2,0,0,0,0|2,0,0]=4 641 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [0,2,0,0,0,0|2,0,0]=4 642 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [0,2,0,0,0,0|2,0,0]=4 643 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [0,2,0,0,0,0|1,0,1]=4 644 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [0,2,0,0,0,0|2,0,0]=4 645 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [0,2,0,0,0,0|2,0,0]=4 646 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [0,2,0,0,0,0|2,0,0]=4 647 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [0,2,0,0,0,0|2,0,0]=4 648 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [0,2,0,0,0,0|1,0,1]=4 649 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [0,2,0,0,0,0|1,0,1]=4 650 B6R0.4 CNCC=C(C)C 2230a_106832991635_100000761012 [0,2,0,0,0,0|2,0,0]=4 651 B6R0.4 CNCC=C(C)C 34a_100000718196_200000210301 [0,2,0,0,0,0|2,0,0]=4 652 B6R0.4 CNCC=C(C)C 34a_100102657272_100000761012 [0,2,0,0,0,0|2,0,0]=4 653 B6R0.4 CNCC=C(C)C 7a_106832991635_100000761012 [0,2,0,0,0,0|2,0,0]=4 654 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [0,2,0,0,0,0|1,0,0]=3 655 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [0,2,0,0,0,0|1,0,0]=3 656 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [0,2,0,0,0,0|1,0,0]=3 657 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [0,2,0,0,0,0|1,0,0]=3 658 B6R0.4 CNCCC(C)O 2230a_106832991635_100012276601 [0,2,0,0,0,0|1,0,1]=4 659 B6R0.4 CNCCC(C)O 2230a_200000755665_200000210301 [0,2,0,0,0,0|1,0,1]=4 660 B6R0.4 CNCCC(C)O 34a_100102657272_100012276601 [0,2,0,0,0,0|1,0,1]=4 661 B6R0.4 CNCCC(C)O 7a_106832991635_100012276601 [0,2,0,0,0,0|1,0,1]=4 662 B6R0.4 CNCOC(=O)C 34a_100102657272_100009813279 [0,2,0,0,0,0|1,0,0]=3 663 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [0,2,0,0,0,0|0,0,0]=2 664 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [0,2,0,0,0,0|2,0,0]=4 665 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [0,2,0,0,0,0|2,0,0]=4 666 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [0,2,0,0,0,0|2,0,0]=4 667 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [0,2,0,0,0,0|2,0,0]=4 668 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [0,2,0,0,0,0|2,0,0]=4 669 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [0,2,0,0,0,0|2,0,0]=4 670 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [0,2,0,0,0,0|2,0,0]=4 671 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [0,2,0,0,0,0|2,0,0]=4 672 B6R0.4 COCOC(=O)C 34a_100138415774_100009813279 [0,2,0,0,0,0|2,0,0]=4 673 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [0,2,0,0,0,0|2,0,0]=4 674 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [0,2,0,0,0,0|2,0,0]=4 675 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [0,2,0,0,0,0|2,0,0]=4 676 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [0,2,0,0,0,0|2,0,0]=4 677 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [0,2,0,0,0,0|2,0,0]=4 678 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [0,2,0,0,0,0|2,0,0]=4 679 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [0,2,0,0,0,0|2,0,0]=4 680 B6R0.4 CSCOC(=O)C 62a_100000076356_200000210301 [0,2,0,0,0,0|2,0,0]=4 681 B6R0.4 CSCOC(=O)C 62a_200000210301_100000076356 [0,2,0,0,0,0|2,0,0]=4 682 B6R0.4 NC(=O)CSCF 62a_100000747473_100015361967 [0,2,0,0,0,0|2,0,0]=4 683 B6R0.4 NC(=O)CSCF 62a_100015361967_100000747473 [0,2,0,0,0,0|2,0,0]=4 684 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [0,2,0,0,0,0|0,0,0]=2 685 B6R0.4 O=C([O-])CSCF 62a_100015361967_100020667443 [0,2,0,0,0,0|1,0,1]=4 686 B6R0.4 O=C([O-])CSCF 62a_100020667443_100015361967 [0,2,0,0,0,0|1,0,1]=4 687 B6R0.4 [13CH3]C(=O)C#CCO 1458a_100000049017_200025704644 [0,2,0,0,0,0|2,0,0]=4 688 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [0,2,0,0,0,0|1,0,1]=4 689 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [0,2,0,0,0,0|0,0,0]=2 690 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [0,2,0,0,0,0|2,0,0]=4 691 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [0,2,0,0,0,0|2,0,0]=4 692 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [0,2,0,0,0,0|2,0,0]=4 693 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [0,2,0,0,0,0|2,0,0]=4 694 B6R0.5 CC(C)(O)CN[13CH3] 2230a_100000751335_200025704644 [0,2,0,0,0,0|1,0,1]=4 695 B6R0.5 CNCC(C)(C)O 2230a_100000751335_200000210301 [0,2,0,0,0,0|1,0,1]=4 696 B6R0.5 CNCC(C)(C)O 34a_100102657272_100000764493 [0,2,0,0,0,0|1,0,1]=4 697 B6R0.5 CNCC(C)(C)O 7a_106832991635_100000764493 [0,2,0,0,0,0|1,0,1]=4 698 B6R0.5 CNCS(=O)(=O)[O-] 34a_100102657272_100009817235 [0,2,0,0,0,0|1,0,1]=4 699 B6R0.9 COC(CN)CN 34a_100000031598_200000210301 [0,2,0,0,0,0|1,0,1]=4 700 B6R0.9 [13CH3]OC(CN)CN 34a_100000031598_200025704644 [0,2,0,0,0,0|1,0,1]=4 701 B6R0.7 CC(=O)C(C)(C)C 1458a_106744555173_200000210301 [0,2,0,0,0,0|2,0,0]=4 702 B6R0.7 CC(=O)C(C)(C)F 1458a_100000765255_200000210301 [0,2,0,0,0,0|2,0,0]=4 703 B6R0.7 CC(=O)C(C)(C)O 1458a_100000242741_200000210301 [0,2,0,0,0,0|2,0,0]=4 704 B6R0.7 CC(=O)C(F)(F)F 1458a_100000070787_200000243211 [0,2,0,0,0,0|2,0,0]=4 705 B6R0.7 CC(=O)C(F)(F)F 1458a_100015355933_200000210301 [0,2,0,0,0,0|2,0,0]=4 706 B6R0.7 CC(C)(C)C(=O)[13CH3] 1458a_106744555173_200025704644 [0,2,0,0,0,0|2,0,0]=4 707 B6R0.7 CC(C)(F)C(=O)[13CH3] 1458a_100000765255_200025704644 [0,2,0,0,0,0|2,0,0]=4 708 B6R0.7 CC(C)(O)C(=O)[13CH3] 1458a_100000242741_200025704644 [0,2,0,0,0,0|2,0,0]=4 709 B6R0.7 [13CH3]C(=O)C(F)(F)F 1458a_100015355933_200025704644 [0,2,0,0,0,0|2,0,0]=4 710 B6R1.2 Oc1c[nH]cn1 271570a_203496583355_100000756875 [0,1,0,1,0,0|1,0,1]=4 711 B6R1.2 Oc1cc[nH]n1 271570a_203496583355_100000062575 [0,1,0,1,0,0|1,0,1]=4 712 B6R1.2 Oc1cn[nH]c1 271570a_203496583355_100000238712 [0,1,0,1,0,0|1,0,1]=4 713 B6R1.2 Oc1nc[nH]n1 271570a_203496583355_100000761765 [0,1,0,1,0,0|1,0,1]=4 714 B6R1.3 CNCC1CO1 2230a_106832991635_100011216344 [0,1,0,1,0,0|1,0,1]=4 715 B6R1.3 CNCC1CO1 34a_100102657272_102125554688 [0,1,0,1,0,0|1,0,1]=4 716 B6R1.3 CNCC1CO1 7a_106832991635_102125554688 [0,1,0,1,0,0|1,0,1]=4 717 B6R1.3 CNC[C@@H]1CO1 7a_106832991635_100000745022 [0,1,0,1,0,0|1,0,1]=4 718 B6R1.5 CN1CC(C1)O 269982a_100000749847_200000210301 [0,1,0,1,0,0|1,0,1]=4 719 B6R1.5 [13CH3]N1CC(C1)O 269982a_100000749847_200025704644 [0,1,0,1,0,0|1,0,1]=4 720 B6R1.11 CC(=O)C1CC1 1458a_100000210395_200000210301 [0,1,0,1,0,0|2,0,0]=4 721 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [0,1,0,1,0,0|2,0,0]=4 722 B6R1.11 [13CH3]C(=O)C1CC1 1458a_100000210395_200025704644 [0,1,0,1,0,0|2,0,0]=4 723 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [0,1,0,1,0,0|2,0,0]=4