0 B3R0.1 CCNC 2230a_100015525214_200000210301 [0,0,0,0,0,0|3,0,0]=3 1 B3R0.1 CCNC 2230a_106832991635_100000210202 [0,0,0,0,0,0|3,0,0]=3 2 B3R0.1 CCNC 34a_100102657272_100000210202 [0,0,0,0,0,0|3,0,0]=3 3 B3R0.1 CCNC 7a_106832991635_100000210202 [0,0,0,0,0,0|3,0,0]=3 4 B3R0.1 CCN[13CH3] 2230a_100015525214_200025704644 [0,0,0,0,0,0|3,0,0]=3 5 B3R0.1 CCOC 34a_100121572206_200000210301 [0,0,0,0,0,0|3,0,0]=3 6 B3R0.1 CCOC 34a_100138415774_100000210202 [0,0,0,0,0,0|3,0,0]=3 7 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [0,0,0,0,0,0|3,0,0]=3 8 B3R0.1 CCSC 62a_100000210202_200000210301 [0,0,0,0,0,0|3,0,0]=3 9 B3R0.1 CCSC 62a_200000210301_100000210202 [0,0,0,0,0,0|3,0,0]=3 10 B3R0.1 CCS[13CH3] 62a_100000210202_200025704644 [0,0,0,0,0,0|3,0,0]=3 11 B3R0.1 CCS[13CH3] 62a_200025704644_100000210202 [0,0,0,0,0,0|3,0,0]=3 12 B3R0.1 CNCF 34a_100102657272_100015361967 [0,0,0,0,0,0|2,1,0]=3 13 B3R0.1 CNCF 7a_106832991635_100015361967 [0,0,0,0,0,0|2,1,0]=3 14 B3R0.1 COCF 34a_100138415774_100015361967 [0,0,0,0,0,0|2,1,0]=3 15 B3R0.1 CSCF 62a_100015361967_200000210301 [0,0,0,0,0,0|2,1,0]=3 16 B3R0.1 CSCF 62a_200000210301_100015361967 [0,0,0,0,0,0|2,1,0]=3 17 B3R0.1 [13CH3]SCF 62a_100015361967_200025704644 [0,0,0,0,0,0|2,1,0]=3 18 B3R0.1 [13CH3]SCF 62a_200025704644_100015361967 [0,0,0,0,0,0|2,1,0]=3 19 B2R0.1 CNC 2230a_106832991635_200000210301 [1,0,0,0,0,0|2,0,0]=3 20 B2R0.1 CNC 34a_100102657272_200000210301 [1,0,0,0,0,0|2,0,0]=3 21 B2R0.1 CNC 7a_106832991635_200000210301 [1,0,0,0,0,0|2,0,0]=3 22 B2R0.1 CN[13CH3] 2230a_106832991635_200025704644 [1,0,0,0,0,0|2,0,0]=3 23 B2R0.1 CN[13CH3] 34a_100102657272_200025704644 [1,0,0,0,0,0|2,0,0]=3 24 B2R0.1 CN[13CH3] 7a_106832991635_200025704644 [1,0,0,0,0,0|2,0,0]=3 25 B2R0.1 COC 34a_100138415774_200000210301 [1,0,0,0,0,0|2,0,0]=3 26 B2R0.1 CO[13CH3] 34a_100138415774_200025704644 [1,0,0,0,0,0|2,0,0]=3 27 B2R0.1 CSC 62a_200000210301_200000210301 [1,0,0,0,0,0|2,0,0]=3 28 B2R0.1 CS[13CH3] 62a_200000210301_200025704644 [1,0,0,0,0,0|2,0,0]=3 29 B2R0.1 CS[13CH3] 62a_200025704644_200000210301 [1,0,0,0,0,0|2,0,0]=3 30 B2R0.1 [13CH3]S[13CH3] 62a_200025704644_200025704644 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [0,1,0,0,0,0|1,0,1]=3 32 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [0,1,0,0,0,0|1,0,1]=3 33 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [0,1,0,0,0,0|1,0,1]=3 34 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [0,1,0,0,0,0|1,0,1]=3 35 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [0,1,0,0,0,0|0,1,0]=2 36 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [0,1,0,0,0,0|1,0,0]=2 37 B4R0.1 CC(C)N[13CH3] 2230a_100138425928_200025704644 [0,1,0,0,0,0|3,0,0]=4 38 B4R0.1 CC(C)N[13CH3] 34a_100138425928_200025704644 [0,1,0,0,0,0|3,0,0]=4 39 B4R0.1 CC(C)O[13CH3] 34a_100000212225_200025704644 [0,1,0,0,0,0|3,0,0]=4 40 B4R0.1 CC(C)S[13CH3] 62a_100000210206_200025704644 [0,1,0,0,0,0|3,0,0]=4 41 B4R0.1 CC(C)S[13CH3] 62a_200025704644_100000210206 [0,1,0,0,0,0|3,0,0]=4 42 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [0,1,0,0,0,0|1,0,0]=2 43 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [0,1,0,0,0,0|1,0,0]=2 44 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [0,1,0,0,0,0|1,0,0]=2 45 B4R0.1 CCN(C)C 2230a_100000225621_200000210301 [0,1,0,0,0,0|3,0,0]=4 46 B4R0.1 CCN(C)C 2230a_100102631434_100000210202 [0,1,0,0,0,0|3,0,0]=4 47 B4R0.1 CCN(C)C 269982a_100000225621_200000210301 [0,1,0,0,0,0|3,0,0]=4 48 B4R0.1 CCN(C)C 269982a_100102631434_100000204670 [0,1,0,0,0,0|3,0,0]=4 49 B4R0.1 CCN(C)[13CH3] 2230a_100000225621_200025704644 [0,1,0,0,0,0|3,0,0]=4 50 B4R0.1 CCN(C)[13CH3] 269982a_100000225621_200025704644 [0,1,0,0,0,0|3,0,0]=4 51 B4R0.1 CN(C)CF 269982a_100102631434_100015361967 [0,1,0,0,0,0|2,1,0]=4 52 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [0,1,0,0,0,0|2,0,0]=3 53 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [0,1,0,0,0,0|2,0,0]=3 54 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [0,1,0,0,0,0|2,0,0]=3 55 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [0,1,0,0,0,0|2,0,0]=3 56 B4R0.1 CNC(C)C 2230a_100138425928_200000210301 [0,1,0,0,0,0|3,0,0]=4 57 B4R0.1 CNC(C)C 2230a_106832991635_100000210206 [0,1,0,0,0,0|3,0,0]=4 58 B4R0.1 CNC(C)C 34a_100102657272_100000210206 [0,1,0,0,0,0|3,0,0]=4 59 B4R0.1 CNC(C)C 34a_100138425928_200000210301 [0,1,0,0,0,0|3,0,0]=4 60 B4R0.1 CNC(C)C 7a_106832991635_100000210206 [0,1,0,0,0,0|3,0,0]=4 61 B4R0.1 COC(C)C 34a_100000212225_200000210301 [0,1,0,0,0,0|3,0,0]=4 62 B4R0.1 COC(C)C 34a_100138415774_100000210206 [0,1,0,0,0,0|3,0,0]=4 63 B4R0.1 CSC(C)C 62a_100000210206_200000210301 [0,1,0,0,0,0|3,0,0]=4 64 B4R0.1 CSC(C)C 62a_200000210301_100000210206 [0,1,0,0,0,0|3,0,0]=4 65 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [0,1,0,0,0,0|1,0,0]=2 66 B4R0.2 C#CCNC 2230a_106832991635_100000038162 [0,1,0,0,0,0|2,0,1]=4 67 B4R0.2 C#CCNC 34a_100000212058_200000210301 [0,1,0,0,0,0|2,0,1]=4 68 B4R0.2 C#CCNC 34a_100102657272_100000184674 [0,1,0,0,0,0|2,0,1]=4 69 B4R0.2 C#CCNC 7a_106832991635_100000038162 [0,1,0,0,0,0|2,0,1]=4 70 B4R0.2 C#CCN[13CH3] 34a_100000212058_200025704644 [0,1,0,0,0,0|2,0,1]=4 71 B4R0.2 C#CCOC 34a_100000210247_200000210301 [0,1,0,0,0,0|2,0,1]=4 72 B4R0.2 C#CCOC 34a_100138415774_100000184674 [0,1,0,0,0,0|2,0,1]=4 73 B4R0.2 C#CCO[13CH3] 34a_100000210247_200025704644 [0,1,0,0,0,0|2,0,1]=4 74 B4R0.2 C#CCSC 62a_100000038162_200000210301 [0,1,0,0,0,0|2,0,1]=4 75 B4R0.2 C#CCS[13CH3] 62a_100000038162_200025704644 [0,1,0,0,0,0|2,0,1]=4 76 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [0,1,0,0,0,0|2,0,0]=3 77 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [0,1,0,0,0,0|2,0,0]=3 78 B4R0.2 C=CCNC 34a_100102657272_100015514636 [0,1,0,0,0,0|2,0,0]=3 79 B4R0.2 C=CCNC 7a_106832991635_100015514636 [0,1,0,0,0,0|2,0,0]=3 80 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [0,1,0,0,0,0|2,0,0]=3 81 B4R0.2 C=CCOC 34a_100138415774_100015514636 [0,1,0,0,0,0|2,0,0]=3 82 B4R0.2 C=CCOC 34a_200000210373_200000210301 [0,1,0,0,0,0|2,0,0]=3 83 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [0,1,0,0,0,0|2,0,0]=3 84 B4R0.2 C=CCSC 62a_100000210623_200000210301 [0,1,0,0,0,0|2,0,0]=3 85 B4R0.2 C=CCSC 62a_200000210301_100000210623 [0,1,0,0,0,0|2,0,0]=3 86 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [0,1,0,0,0,0|2,0,0]=3 87 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [0,1,0,0,0,0|2,0,0]=3 88 B4R0.2 CCCNC 2230a_106832991635_100000210303 [0,1,0,0,0,0|2,0,1]=4 89 B4R0.2 CCCNC 34a_100102657272_100000210303 [0,1,0,0,0,0|2,0,1]=4 90 B4R0.2 CCCNC 7a_106832991635_100000210303 [0,1,0,0,0,0|2,0,1]=4 91 B4R0.2 CCCOC 34a_100000210258_200000210301 [0,1,0,0,0,0|1,0,2]=4 92 B4R0.2 CCCOC 34a_100138415774_100000210303 [0,1,0,0,0,0|1,0,2]=4 93 B4R0.2 CCCO[13CH3] 34a_100000210258_200025704644 [0,1,0,0,0,0|1,0,2]=4 94 B4R0.2 CCCSC 62a_100000210303_200000210301 [0,1,0,0,0,0|1,1,1]=4 95 B4R0.2 CCCSC 62a_200000210301_100000210303 [0,1,0,0,0,0|1,1,1]=4 96 B4R0.2 CCCS[13CH3] 62a_100000210303_200025704644 [0,1,0,0,0,0|1,1,1]=4 97 B4R0.2 CCCS[13CH3] 62a_200025704644_100000210303 [0,1,0,0,0,0|1,1,1]=4 98 B4R0.2 CCNCC 2230a_100015525214_100000210202 [0,1,0,0,0,0|2,0,1]=4 99 B4R0.2 CCOCC 34a_100121572206_100000210202 [0,1,0,0,0,0|2,0,1]=4 100 B4R0.2 CCOCF 34a_100121572206_100015361967 [0,1,0,0,0,0|1,1,1]=4 101 B4R0.2 CCSCC 62a_100000210202_100000210202 [0,1,0,0,0,0|2,0,1]=4 102 B4R0.2 CCSCF 62a_100000210202_100015361967 [0,1,0,0,0,0|1,1,1]=4 103 B4R0.2 CCSCF 62a_100015361967_100000210202 [0,1,0,0,0,0|1,1,1]=4 104 B4R0.2 CNCC#N 2230a_106832991635_100011215382 [0,1,0,0,0,0|2,0,1]=4 105 B4R0.2 CNCC#N 7a_106832991635_100011215382 [0,1,0,0,0,0|2,0,1]=4 106 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [0,1,0,0,0,0|1,0,0]=2 107 B4R0.2 CNCC=O 34a_100102657272_200009817547 [0,1,0,0,0,0|1,0,0]=2 108 B4R0.2 CNCC=O 7a_106832991635_200015260668 [0,1,0,0,0,0|1,0,0]=2 109 B4R0.2 CNCCF 2230a_106832991635_100011217306 [0,1,0,0,0,0|1,1,1]=4 110 B4R0.2 CNCCF 34a_100000724931_200000210301 [0,1,0,0,0,0|1,1,1]=4 111 B4R0.2 CNCCF 34a_100102657272_100011217306 [0,1,0,0,0,0|1,1,1]=4 112 B4R0.2 CNCCF 7a_106832991635_100011217306 [0,1,0,0,0,0|1,1,1]=4 113 B4R0.2 CNCCO 2230a_100016997473_200000210301 [0,1,0,0,0,0|1,0,2]=4 114 B4R0.2 CNCCO 2230a_106832991635_100000211926 [0,1,0,0,0,0|1,0,2]=4 115 B4R0.2 CNCCO 34a_100016990907_200000210301 [0,1,0,0,0,0|1,0,2]=4 116 B4R0.2 CNCCO 34a_100102657272_100000211926 [0,1,0,0,0,0|1,0,2]=4 117 B4R0.2 CNCCO 7a_106832991635_100000211926 [0,1,0,0,0,0|1,0,2]=4 118 B4R0.2 CNCOC 2230a_106832991635_100000766300 [0,1,0,0,0,0|3,0,0]=4 119 B4R0.2 CNCSC 2230a_106832991635_100011218213 [0,1,0,0,0,0|3,0,0]=4 120 B4R0.2 CNCSC 34a_100102657272_100011218213 [0,1,0,0,0,0|3,0,0]=4 121 B4R0.2 COCC=O 34a_100138415774_200009817547 [0,1,0,0,0,0|1,0,0]=2 122 B4R0.2 COCCBr 34a_100000211926_200000210301 [0,1,0,0,0,0|0,1,2]=4 123 B4R0.2 COCCF 34a_100138415774_100011217306 [0,1,0,0,0,0|0,1,2]=4 124 B4R0.2 COCCN 34a_100000210304_200000210301 [0,1,0,0,0,0|1,0,2]=4 125 B4R0.2 COCCO 34a_100138415774_100000211926 [0,1,0,0,0,0|1,0,2]=4 126 B4R0.2 COCSC 34a_100138415774_100011218213 [0,1,0,0,0,0|3,0,0]=4 127 B4R0.2 COCSC 62a_100000766300_200000210301 [0,1,0,0,0,0|3,0,0]=4 128 B4R0.2 COCSC 62a_200000210301_100000766300 [0,1,0,0,0,0|3,0,0]=4 129 B4R0.2 COCS[13CH3] 62a_100000766300_200025704644 [0,1,0,0,0,0|3,0,0]=4 130 B4R0.2 COCS[13CH3] 62a_200025704644_100000766300 [0,1,0,0,0,0|3,0,0]=4 131 B4R0.2 CSCC#N 62a_100011215382_200000210301 [0,1,0,0,0,0|2,0,1]=4 132 B4R0.2 CSCC#N 62a_200000210301_100011215382 [0,1,0,0,0,0|2,0,1]=4 133 B4R0.2 CSCC=O 62a_200000210301_200015260668 [0,1,0,0,0,0|1,0,0]=2 134 B4R0.2 CSCC=O 62a_200015260668_200000210301 [0,1,0,0,0,0|1,0,0]=2 135 B4R0.2 CSCCF 62a_100011217306_200000210301 [0,1,0,0,0,0|0,2,1]=4 136 B4R0.2 CSCCF 62a_200000210301_100011217306 [0,1,0,0,0,0|0,2,1]=4 137 B4R0.2 CSCCO 62a_100000211926_200000210301 [0,1,0,0,0,0|1,0,2]=4 138 B4R0.2 CSCCO 62a_200000210301_100000211926 [0,1,0,0,0,0|1,0,2]=4 139 B4R0.2 CSCSC 62a_100011218213_200000210301 [0,1,0,0,0,0|3,0,0]=4 140 B4R0.2 CSCSC 62a_200000210301_100011218213 [0,1,0,0,0,0|3,0,0]=4 141 B4R0.2 CSCS[13CH3] 62a_100011218213_200025704644 [0,1,0,0,0,0|3,0,0]=4 142 B4R0.2 CSCS[13CH3] 62a_200025704644_100011218213 [0,1,0,0,0,0|3,0,0]=4 143 B4R0.2 FCSCF 62a_100015361967_100015361967 [0,1,0,0,0,0|1,1,1]=4 144 B4R0.2 [13CH3]NCCF 34a_100000724931_200025704644 [0,1,0,0,0,0|1,1,1]=4 145 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [0,1,0,0,0,0|1,0,2]=4 146 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [0,1,0,0,0,0|1,0,2]=4 147 B4R0.2 [13CH3]OCCBr 34a_100000211926_200025704644 [0,1,0,0,0,0|0,1,2]=4 148 B4R0.2 [13CH3]OCCN 34a_100000210304_200025704644 [0,1,0,0,0,0|1,0,2]=4 149 B4R0.2 [13CH3]SCC#N 62a_100011215382_200025704644 [0,1,0,0,0,0|2,0,1]=4 150 B4R0.2 [13CH3]SCC#N 62a_200025704644_100011215382 [0,1,0,0,0,0|2,0,1]=4 151 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [0,1,0,0,0,0|1,0,0]=2 152 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [0,1,0,0,0,0|1,0,0]=2 153 B4R0.2 [13CH3]SCCF 62a_100011217306_200025704644 [0,1,0,0,0,0|0,2,1]=4 154 B4R0.2 [13CH3]SCCF 62a_200025704644_100011217306 [0,1,0,0,0,0|0,2,1]=4 155 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [0,1,0,0,0,0|1,0,2]=4 156 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [0,1,0,0,0,0|1,0,2]=4 157 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [1,1,0,0,0,0|0,0,0]=2 158 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [1,1,0,0,0,0|0,0,0]=2 159 B3R0.2 CN(C)C 2230a_100102631434_200000210301 [1,1,0,0,0,0|2,0,0]=4 160 B3R0.2 CN(C)C 269982a_100102631434_200000210301 [1,1,0,0,0,0|2,0,0]=4 161 B3R0.2 CN(C)[13CH3] 2230a_100102631434_200025704644 [1,1,0,0,0,0|2,0,0]=4 162 B3R0.2 CN(C)[13CH3] 269982a_100102631434_200025704644 [1,1,0,0,0,0|2,0,0]=4 163 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [0,2,0,0,0,0|1,0,0]=3 164 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [0,2,0,0,0,0|1,0,0]=3 165 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [0,2,0,0,0,0|1,0,0]=3 166 B5R0.1 C=C(C)CNC 2230a_106832991635_100000748629 [0,2,0,0,0,0|2,0,0]=4 167 B5R0.1 C=C(C)CNC 34a_100102657272_100000748629 [0,2,0,0,0,0|2,0,0]=4 168 B5R0.1 C=C(C)CNC 7a_106832991635_100000748629 [0,2,0,0,0,0|2,0,0]=4 169 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [0,2,0,0,0,0|2,0,0]=4 170 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [0,2,0,0,0,0|2,0,0]=4 171 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [0,2,0,0,0,0|2,0,0]=4 172 B5R0.1 C=C(C)CSC 62a_100000748629_200000210301 [0,2,0,0,0,0|2,0,0]=4 173 B5R0.1 C=C(C)CSC 62a_200000210301_100000211660 [0,2,0,0,0,0|2,0,0]=4 174 B5R0.1 C=C(C)CS[13CH3] 62a_100000748629_200025704644 [0,2,0,0,0,0|2,0,0]=4 175 B5R0.1 C=C(C)CS[13CH3] 62a_200025704644_100000211660 [0,2,0,0,0,0|2,0,0]=4 176 B5R0.1 C=C(F)CNC 2230a_106832991635_100009893438 [0,2,0,0,0,0|2,0,0]=4 177 B5R0.1 C=C(F)CNC 34a_100102657272_100009893438 [0,2,0,0,0,0|2,0,0]=4 178 B5R0.1 C=C(F)CNC 7a_106832991635_100000042424 [0,2,0,0,0,0|2,0,0]=4 179 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [0,2,0,0,0,0|2,0,0]=4 180 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [0,2,0,0,0,0|2,0,0]=4 181 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [0,2,0,0,0,0|2,0,0]=4 182 B5R0.1 C=C(F)CSC 62a_100000042424_200000210301 [0,2,0,0,0,0|2,0,0]=4 183 B5R0.1 C=C(F)CSC 62a_200000210301_100000042424 [0,2,0,0,0,0|2,0,0]=4 184 B5R0.1 C=C(F)CS[13CH3] 62a_100000042424_200025704644 [0,2,0,0,0,0|2,0,0]=4 185 B5R0.1 C=C(F)CS[13CH3] 62a_200025704644_100000042424 [0,2,0,0,0,0|2,0,0]=4 186 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [0,2,0,0,0,0|1,0,0]=3 187 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [0,2,0,0,0,0|1,0,0]=3 188 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [0,2,0,0,0,0|1,0,0]=3 189 B5R0.1 C=CCN(C)C 2230a_100000225617_200000210301 [0,2,0,0,0,0|2,0,0]=4 190 B5R0.1 C=CCN(C)C 2230a_100102631434_100000210623 [0,2,0,0,0,0|2,0,0]=4 191 B5R0.1 C=CCN(C)C 269982a_100000225617_200000210301 [0,2,0,0,0,0|2,0,0]=4 192 B5R0.1 C=CCN(C)C 269982a_100102631434_100000210623 [0,2,0,0,0,0|2,0,0]=4 193 B5R0.1 C=CCN(C)[13CH3] 2230a_100000225617_200025704644 [0,2,0,0,0,0|2,0,0]=4 194 B5R0.1 C=CCN(C)[13CH3] 269982a_100000225617_200025704644 [0,2,0,0,0,0|2,0,0]=4 195 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [0,2,0,0,0,0|1,0,1]=4 196 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [0,2,0,0,0,0|1,0,1]=4 197 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [0,2,0,0,0,0|0,1,1]=4 198 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [0,2,0,0,0,0|0,0,1]=3 199 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [0,2,0,0,0,0|0,1,1]=4 200 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,2,0,0,0,0|1,0,0]=3 201 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,2,0,0,0,0|1,0,0]=3 202 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [0,2,0,0,0,0|0,1,0]=3 203 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [0,2,0,0,0,0|1,0,0]=3 204 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [0,2,0,0,0,0|1,0,0]=3 205 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [0,2,0,0,0,0|1,0,0]=3 206 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [0,2,0,0,0,0|1,0,1]=4 207 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [0,2,0,0,0,0|1,0,1]=4 208 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [0,2,0,0,0,0|1,0,0]=3 209 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [0,2,0,0,0,0|1,0,0]=3 210 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [0,2,0,0,0,0|1,0,0]=3 211 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [0,2,0,0,0,0|1,0,0]=3 212 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [0,2,0,0,0,0|1,0,0]=3 213 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [0,2,0,0,0,0|1,0,0]=3 214 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [0,2,0,0,0,0|1,0,0]=3 215 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [0,2,0,0,0,0|1,0,0]=3 216 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [0,2,0,0,0,0|1,0,0]=3 217 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [0,2,0,0,0,0|1,0,0]=3 218 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [0,2,0,0,0,0|1,0,0]=3 219 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [0,2,0,0,0,0|1,0,0]=3 220 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [0,2,0,0,0,0|1,0,0]=3 221 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [0,2,0,0,0,0|1,0,0]=3 222 B5R0.1 CNC[N+](=O)[O-] 34a_100102657272_100000761209 [0,2,0,0,0,0|2,0,0]=4 223 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [0,2,0,0,0,0|2,0,0]=4 224 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [0,2,0,0,0,0|1,0,0]=3 225 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [0,2,0,0,0,0|1,0,0]=3 226 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [0,2,0,0,0,0|1,0,0]=3 227 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [0,2,0,0,0,0|1,0,0]=3 228 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [0,2,0,0,0,0|1,0,0]=3 229 B5R0.1 COC[C@@H](C)Cl 34a_100016084084_200000210301 [0,2,0,0,0,0|0,0,2]=4 230 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [0,2,0,0,0,0|2,0,0]=4 231 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [0,2,0,0,0,0|1,0,0]=3 232 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [0,2,0,0,0,0|1,0,0]=3 233 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [0,2,0,0,0,0|1,0,0]=3 234 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [0,2,0,0,0,0|1,0,0]=3 235 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [0,2,0,0,0,0|1,0,0]=3 236 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [0,2,0,0,0,0|1,0,0]=3 237 B5R0.1 CSC[N+](=O)[O-] 62a_200000210301_100000761209 [0,2,0,0,0,0|2,0,0]=4 238 B5R0.1 C[C@@H](Cl)CO[13CH3] 34a_100016084084_200025704644 [0,2,0,0,0,0|0,0,2]=4 239 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [0,2,0,0,0,0|0,1,1]=4 240 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [0,2,0,0,0,0|0,0,1]=3 241 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [0,2,0,0,0,0|0,1,1]=4 242 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,2,0,0,0,0|1,0,0]=3 243 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [0,2,0,0,0,0|1,0,0]=3 244 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [0,2,0,0,0,0|1,0,0]=3 245 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [0,2,0,0,0,0|1,0,0]=3 246 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [0,2,0,0,0,0|1,0,0]=3 247 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [0,2,0,0,0,0|1,0,0]=3 248 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [0,2,0,0,0,0|1,0,0]=3 249 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [0,2,0,0,0,0|1,0,0]=3 250 B5R0.1 [13CH3]SC[N+](=O)[O-] 62a_200025704644_100000761209 [0,2,0,0,0,0|2,0,0]=4 251 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [0,2,0,0,0,0|1,0,0]=3 252 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [0,2,0,0,0,0|0,1,0]=3 253 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [0,2,0,0,0,0|1,0,0]=3 254 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [0,2,0,0,0,0|0,1,0]=3 255 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [0,2,0,0,0,0|1,0,1]=4 256 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [0,2,0,0,0,0|1,0,1]=4 257 B5R0.3 C=CC(C)OC 34a_100000695699_200000210301 [0,2,0,0,0,0|2,0,0]=4 258 B5R0.3 C=CC(C)O[13CH3] 34a_100000695699_200025704644 [0,2,0,0,0,0|2,0,0]=4 259 B5R0.3 C=CC(C)SC 62a_100011215867_200000210301 [0,2,0,0,0,0|2,0,0]=4 260 B5R0.3 C=CC(C)S[13CH3] 62a_100011215867_200025704644 [0,2,0,0,0,0|2,0,0]=4 261 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [0,2,0,0,0,0|1,0,0]=3 262 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [0,2,0,0,0,0|0,1,0]=3 263 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [0,2,0,0,0,0|1,0,0]=3 264 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [0,2,0,0,0,0|1,0,0]=3 265 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [0,2,0,0,0,0|1,0,0]=3 266 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [0,2,0,0,0,0|1,0,0]=3 267 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [0,2,0,0,0,0|1,0,0]=3 268 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [0,2,0,0,0,0|1,0,0]=3 269 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [0,2,0,0,0,0|1,0,0]=3 270 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [0,2,0,0,0,0|2,0,0]=4 271 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [0,2,0,0,0,0|2,0,0]=4 272 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [0,2,0,0,0,0|2,0,0]=4 273 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [0,2,0,0,0,0|0,1,0]=3 274 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,2,0,0,0,0|1,0,1]=4 275 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,2,0,0,0,0|1,0,1]=4 276 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,2,0,0,0,0|1,0,0]=3 277 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,2,0,0,0,0|1,0,0]=3 278 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,2,0,0,0,0|0,1,0]=3 279 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,2,0,0,0,0|1,0,0]=3 280 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,2,0,0,0,0|2,0,0]=4 281 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,2,0,0,0,0|2,0,0]=4 282 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,2,0,0,0,0|2,0,0]=4 283 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,2,0,0,0,0|2,0,0]=4 284 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,2,0,0,0,0|1,0,0]=3 285 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,2,0,0,0,0|1,0,0]=3 286 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,2,0,0,0,0|1,0,0]=3 287 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,2,0,0,0,0|0,1,0]=3 288 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,2,0,0,0,0|1,0,0]=3 289 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,2,0,0,0,0|1,0,0]=3 290 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,2,0,0,0,0|1,0,0]=3 291 B5R0.2 C/C=C/CNC 34a_100102657272_100102629194 [0,2,0,0,0,0|2,0,0]=4 292 B5R0.2 C/C=C/CNC 7a_106832991635_100102629194 [0,2,0,0,0,0|2,0,0]=4 293 B5R0.2 C/C=C/COC 34a_100016270725_200000210301 [0,2,0,0,0,0|2,0,0]=4 294 B5R0.2 C/C=C/COC 34a_100138415774_100102629194 [0,2,0,0,0,0|2,0,0]=4 295 B5R0.2 C/C=C/CO[13CH3] 34a_100016270725_200025704644 [0,2,0,0,0,0|2,0,0]=4 296 B5R0.2 C/C=C/CSC 62a_100102629194_200000210301 [0,2,0,0,0,0|2,0,0]=4 297 B5R0.2 C/C=C/CSC 62a_200000210301_100102629194 [0,2,0,0,0,0|2,0,0]=4 298 B5R0.2 C/C=C/CS[13CH3] 62a_100102629194_200025704644 [0,2,0,0,0,0|2,0,0]=4 299 B5R0.2 C/C=C/CS[13CH3] 62a_200025704644_100102629194 [0,2,0,0,0,0|2,0,0]=4 300 B5R0.2 C=CCCNC 2230a_100015191253_200000210301 [0,2,0,0,0,0|2,0,0]=4 301 B5R0.2 C=CCCNC 2230a_106832991635_100000754431 [0,2,0,0,0,0|2,0,0]=4 302 B5R0.2 C=CCCNC 34a_100102657272_100000754431 [0,2,0,0,0,0|2,0,0]=4 303 B5R0.2 C=CCCNC 7a_106832991635_100000754431 [0,2,0,0,0,0|2,0,0]=4 304 B5R0.2 C=CCCN[13CH3] 2230a_100015191253_200025704644 [0,2,0,0,0,0|2,0,0]=4 305 B5R0.2 C=CCCOC 34a_100011205117_200000210301 [0,2,0,0,0,0|2,0,0]=4 306 B5R0.2 C=CCCOC 34a_100138415774_100000754431 [0,2,0,0,0,0|2,0,0]=4 307 B5R0.2 C=CCCO[13CH3] 34a_100011205117_200025704644 [0,2,0,0,0,0|2,0,0]=4 308 B5R0.2 C=CCCSC 62a_100000754431_200000210301 [0,2,0,0,0,0|2,0,0]=4 309 B5R0.2 C=CCCSC 62a_200000210301_100000754431 [0,2,0,0,0,0|2,0,0]=4 310 B5R0.2 C=CCCS[13CH3] 62a_100000754431_200025704644 [0,2,0,0,0,0|2,0,0]=4 311 B5R0.2 C=CCCS[13CH3] 62a_200025704644_100000754431 [0,2,0,0,0,0|2,0,0]=4 312 B5R0.2 C=CCNCC 2230a_100015525214_100000210623 [0,2,0,0,0,0|2,0,0]=4 313 B5R0.2 C=CCNCC 2230a_100020586998_100000210202 [0,2,0,0,0,0|2,0,0]=4 314 B5R0.2 C=CCOCC 34a_100121572206_100015514636 [0,2,0,0,0,0|2,0,0]=4 315 B5R0.2 C=CCOCC 34a_200000210373_100000210202 [0,2,0,0,0,0|2,0,0]=4 316 B5R0.2 C=CCOCF 34a_200000210373_100015361967 [0,2,0,0,0,0|1,1,0]=4 317 B5R0.2 C=CCSCC 62a_100000210202_100000210623 [0,2,0,0,0,0|2,0,0]=4 318 B5R0.2 C=CCSCC 62a_100000210623_100000210202 [0,2,0,0,0,0|2,0,0]=4 319 B5R0.2 C=CCSCF 62a_100000210623_100015361967 [0,2,0,0,0,0|1,1,0]=4 320 B5R0.2 C=CCSCF 62a_100015361967_100000210623 [0,2,0,0,0,0|1,1,0]=4 321 B5R0.2 CC=CCNC 2230a_106832991635_100000070051 [0,2,0,0,0,0|2,0,0]=4 322 B5R0.2 CC=CCNC 34a_100102657272_100000070051 [0,2,0,0,0,0|2,0,0]=4 323 B5R0.2 CC=CCNC 7a_106832991635_100000070051 [0,2,0,0,0,0|2,0,0]=4 324 B5R0.2 CC=CCOC 34a_100138415774_100000070051 [0,2,0,0,0,0|2,0,0]=4 325 B5R0.2 CC=CCSC 62a_100000070051_200000210301 [0,2,0,0,0,0|2,0,0]=4 326 B5R0.2 CC=CCSC 62a_200000210301_100000070051 [0,2,0,0,0,0|2,0,0]=4 327 B5R0.2 CC=CCS[13CH3] 62a_100000070051_200025704644 [0,2,0,0,0,0|2,0,0]=4 328 B5R0.2 CC=CCS[13CH3] 62a_200025704644_100000070051 [0,2,0,0,0,0|2,0,0]=4 329 B5R0.2 CC=NNCC 4a_100000756455_200000210099 [0,2,0,0,0,0|2,0,0]=4 330 B5R0.2 CCNCC=O 2230a_100015525214_200015260668 [0,2,0,0,0,0|1,0,0]=3 331 B5R0.2 CCOCC=O 34a_100121572206_200009817547 [0,2,0,0,0,0|1,0,0]=3 332 B5R0.2 CCSCC=O 62a_100000210202_200015260668 [0,2,0,0,0,0|1,0,0]=3 333 B5R0.2 CCSCC=O 62a_200015260668_100000210202 [0,2,0,0,0,0|1,0,0]=3 334 B5R0.2 COCCCCl 34a_100000230001_200000210301 [0,2,0,0,0,0|0,0,2]=4 335 B5R0.2 O=CCSCF 62a_100015361967_200015260668 [0,2,0,0,0,0|0,1,0]=3 336 B5R0.2 O=CCSCF 62a_200015260668_100015361967 [0,2,0,0,0,0|0,1,0]=3 337 B5R0.2 [13CH3]OCCCCl 34a_100000230001_200025704644 [0,2,0,0,0,0|0,0,2]=4