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|2,0,0]=2 3 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [0,0,0,0,0,0|2,0,0]=2 4 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [0,0,0,0,0,0|1,0,2]=3 6 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [0,0,0,0,0,0|2,0,1]=3 7 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [0,0,0,0,0,0|3,0,0]=3 10 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [0,0,0,0,0,0|3,0,0]=3 13 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [0,0,0,0,0,0|1,0,2]=3 14 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [1,0,0,0,0,0|1,0,1]=3 15 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [0,1,0,0,0,0|2,0,1]=4 17 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [0,1,0,0,0,0|2,0,1]=4 18 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [0,1,0,0,0,0|2,0,1]=4 19 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [0,1,0,0,0,0|2,0,0]=3 20 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [0,1,0,0,0,0|2,0,0]=3 21 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [0,1,0,0,0,0|2,0,0]=3 22 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [0,1,0,0,0,0|2,0,1]=4 24 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [0,1,0,0,0,0|2,0,0]=3 25 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [0,1,0,0,0,0|2,0,0]=3 26 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [0,1,0,0,0,0|2,0,0]=3 27 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [0,1,0,0,0,0|1,0,2]=4 31 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [0,1,0,0,0,0|1,0,2]=4 32 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [0,1,0,0,0,0|2,0,0]=3 34 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [0,1,0,0,0,0|2,0,0]=3 35 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [0,1,0,0,0,0|2,0,1]=4 36 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [0,1,0,0,0,0|2,0,1]=4 38 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [0,1,0,0,0,0|2,0,1]=4 39 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [0,1,0,0,0,0|2,0,1]=4 41 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [0,1,0,0,0,0|3,0,0]=4 43 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [0,1,0,0,0,0|2,0,1]=4 44 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [0,1,0,0,0,0|2,0,1]=4 46 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [0,1,0,0,0,0|1,0,1]=3 48 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [0,1,0,0,0,0|1,0,2]=4 49 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [0,1,0,0,0,0|3,0,0]=4 50 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [0,1,0,0,0,0|1,0,2]=4 51 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [0,1,0,0,0,0|1,0,2]=4 53 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [0,1,0,0,0,0|1,0,2]=4 54 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [0,1,0,0,0,0|0,0,3]=4 55 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [0,1,0,0,0,0|1,1,1]=4 56 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [0,1,0,0,0,0|1,1,1]=4 57 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [0,1,0,0,0,0|1,1,1]=4 58 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [0,1,0,0,0,0|1,1,1]=4 59 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [0,1,0,0,0,0|0,1,2]=4 60 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [0,1,0,0,0,0|0,1,2]=4 61 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [0,1,0,0,0,0|2,0,0]=3 62 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,1,0,0,0,0|2,0,1]=4 65 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [0,1,0,0,0,0|1,0,2]=4 66 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [0,1,0,0,0,0|2,0,1]=4 67 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [0,1,0,0,0,0|1,0,1]=3 68 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [0,1,0,0,0,0|1,1,1]=4 69 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [0,1,0,0,0,0|1,1,1]=4 70 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [0,1,0,0,0,0|0,1,2]=4 71 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [0,1,0,0,0,0|0,1,2]=4 72 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [0,1,0,0,0,0|2,0,1]=4 73 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [0,1,0,0,0,0|2,0,1]=4 74 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [0,1,0,0,0,0|2,0,0]=3 75 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [0,1,0,0,0,0|2,0,0]=3 76 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [0,1,0,0,0,0|2,0,0]=3 77 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [0,1,0,0,0,0|2,0,0]=3 78 B5R0.3 C=CC(C)OC 34a_100000695699_200000210301 [0,1,0,0,0,0|2,0,1]=4 79 B5R0.3 C=CC(C)O[13CH3] 34a_100000695699_200025704644 [0,1,0,0,0,0|2,0,1]=4 80 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [0,1,0,0,0,0|2,0,1]=4 81 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [0,1,0,0,0,0|2,0,1]=4 82 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [0,1,0,0,0,0|1,0,1]=3 83 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [0,1,0,0,0,0|2,0,1]=4 84 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [0,1,0,0,0,0|2,0,1]=4 85 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [0,1,0,0,0,0|2,0,1]=4 86 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [0,1,0,0,0,0|2,0,1]=4 87 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [0,1,0,0,0,0|2,0,0]=3 88 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [0,1,0,0,0,0|2,0,0]=3 89 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [0,1,0,0,0,0|3,0,0]=4 90 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [0,1,0,0,0,0|3,0,0]=4 91 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [0,1,0,0,0,0|3,0,0]=4 92 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [0,1,0,0,0,0|1,0,1]=3 93 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,1,0,0,0,0|2,0,0]=3 94 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,1,0,0,0,0|2,0,0]=3 95 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,1,0,0,0,0|2,0,1]=4 96 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,1,0,0,0,0|2,0,1]=4 97 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,1,0,0,0,0|2,0,1]=4 98 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,1,0,0,0,0|0,0,2]=3 99 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,1,0,0,0,0|3,0,0]=4 100 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,1,0,0,0,0|3,0,0]=4 101 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,1,0,0,0,0|3,0,0]=4 102 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,1,0,0,0,0|3,0,0]=4 103 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,1,0,0,0,0|1,0,1]=3 104 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,1,0,0,0,0|1,0,1]=3 105 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,1,0,0,0,0|2,0,1]=4 106 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,1,0,0,0,0|2,0,1]=4 107 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,1,0,0,0,0|1,0,1]=3 108 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,1,0,0,0,0|1,0,1]=3 109 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,1,0,0,0,0|0,0,2]=3 110 B4R0.2 C=CCOC 34a_100138415774_100015514636 [1,1,0,0,0,0|1,0,1]=4 111 B4R0.2 C=CCOC 34a_200000210373_200000210301 [1,1,0,0,0,0|1,0,1]=4 112 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [1,1,0,0,0,0|1,0,1]=4 113 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [1,1,0,0,0,0|1,0,1]=4 114 B4R0.2 CNCC=O 34a_100102657272_200009817547 [1,1,0,0,0,0|1,0,1]=4 115 B4R0.2 CNCC=O 7a_106832991635_200015260668 [1,1,0,0,0,0|1,0,1]=4 116 B4R0.2 COCC=O 34a_100138415774_200009817547 [1,1,0,0,0,0|0,0,1]=3 117 B4R0.2 CSCC=O 62a_200000210301_200015260668 [1,1,0,0,0,0|0,1,1]=4 118 B4R0.2 CSCC=O 62a_200015260668_200000210301 [1,1,0,0,0,0|0,1,1]=4 119 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [1,1,0,0,0,0|0,1,1]=4 120 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [1,1,0,0,0,0|0,1,1]=4 121 B6R0.1 C#CC(=O)CC=C 1458a_100000211873_100000210623 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [0,2,0,0,0,0|1,0,1]=4 123 B6R0.1 C#CCC(=O)C=C 1458a_100000185746_100000184674 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.1 C=CC(=O)CC#N 1458a_100000185746_100011214920 [0,2,0,0,0,0|2,0,0]=4 126 B6R0.1 C=CC(=O)CCC 1458a_100000185746_100000210303 [0,2,0,0,0,0|2,0,0]=4 127 B6R0.1 C=CC(=O)CCF 1458a_100000185746_100011217306 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [0,2,0,0,0,0|1,0,0]=3 129 B6R0.1 C=CC(=O)NCC 240690a_100015525214_200121576911 [0,2,0,0,0,0|2,0,0]=4 130 B6R0.1 C=CC(=O)NNC 22a_100016993582_100000185746 [0,2,0,0,0,0|2,0,0]=4 131 B6R0.1 C=CCC(=O)C=C 1458a_100000185746_100000210623 [0,2,0,0,0,0|2,0,0]=4 132 B6R0.1 C=CCC(=O)CC 1458a_100000210193_100000210202 [0,2,0,0,0,0|2,0,0]=4 133 B6R0.1 C=CCC(=O)CC 1458a_100000210414_100000210623 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.1 C=CCC(=O)CF 1458a_100000210193_100015361967 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.1 C=CCC(=O)NC 11a_106832991635_100000210193 [0,2,0,0,0,0|2,0,0]=4 137 B6R0.1 C=CCC(=O)NC 1626a_100102657272_100000210193 [0,2,0,0,0,0|2,0,0]=4 138 B6R0.1 C=CCC(=O)NC 240690a_100102657272_100000210193 [0,2,0,0,0,0|2,0,0]=4 139 B6R0.1 C=CCC(=O)NC 527a_100102657272_100000210193 [0,2,0,0,0,0|2,0,0]=4 140 B6R0.1 CC=CC(=O)CC 1458a_100000210699_100000210202 [0,2,0,0,0,0|2,0,0]=4 141 B6R0.1 CC=CC(=O)CF 1458a_100000210699_100015361967 [0,2,0,0,0,0|2,0,0]=4 142 B6R0.1 CC=CC(=O)NC 11a_106832991635_100000210699 [0,2,0,0,0,0|2,0,0]=4 143 B6R0.1 CC=CC(=O)NC 1626a_100102657272_100000210699 [0,2,0,0,0,0|2,0,0]=4 144 B6R0.1 CC=CC(=O)NC 240690a_100102657272_100000210699 [0,2,0,0,0,0|2,0,0]=4 145 B6R0.1 CCC(=O)C=CBr 1458a_100016273825_100000210202 [0,2,0,0,0,0|2,0,0]=4 146 B6R0.1 CCC(=O)C=CCl 1458a_200016279998_100000210202 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.1 CCC(=O)C=CI 1458a_100016256311_100000210202 [0,2,0,0,0,0|2,0,0]=4 148 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [0,2,0,0,0,0|1,0,1]=4 149 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [0,2,0,0,0,0|1,0,1]=4 150 B6R0.1 CCC(=O)COC 1458a_100000210968_100000210202 [0,2,0,0,0,0|1,0,1]=4 151 B6R0.1 CCC(=O)COC 34a_100000725409_200000210301 [0,2,0,0,0,0|1,0,1]=4 152 B6R0.1 CCC(=O)CO[13CH3] 34a_100000725409_200025704644 [0,2,0,0,0,0|1,0,1]=4 153 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [0,2,0,0,0,0|1,0,1]=4 154 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [0,2,0,0,0,0|1,0,1]=4 155 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [0,2,0,0,0,0|1,0,1]=4 156 B6R0.1 CNC(=O)C=CBr 1626a_100102657272_100016273825 [0,2,0,0,0,0|2,0,0]=4 157 B6R0.1 CNC(=O)C=CBr 240690a_100102657272_100016273825 [0,2,0,0,0,0|2,0,0]=4 158 B6R0.1 CNC(=O)C=CCl 11a_106832991635_200016279998 [0,2,0,0,0,0|2,0,0]=4 159 B6R0.1 CNC(=O)C=CCl 1626a_100102657272_200016279998 [0,2,0,0,0,0|2,0,0]=4 160 B6R0.1 CNC(=O)C=CCl 240690a_100102657272_200016279998 [0,2,0,0,0,0|2,0,0]=4 161 B6R0.1 CNC(=O)C=CI 1626a_100102657272_100016256311 [0,2,0,0,0,0|2,0,0]=4 162 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [0,2,0,0,0,0|2,0,0]=4 163 B6R0.1 CNC(=O)COC 11a_106832991635_100000210968 [0,2,0,0,0,0|2,0,0]=4 164 B6R0.1 CNC(=O)COC 1626a_100102657272_100000210968 [0,2,0,0,0,0|2,0,0]=4 165 B6R0.1 CNC(=O)COC 240690a_100102657272_100000210968 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.1 CNC(=O)COC 34a_100000750040_200000210301 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.1 CNC(=O)COC 34a_100138415774_100000183359 [0,2,0,0,0,0|2,0,0]=4 168 B6R0.1 CNC(=O)COC 527a_100102657272_100000210968 [0,2,0,0,0,0|2,0,0]=4 169 B6R0.1 CNC(=O)CO[13CH3] 34a_100000750040_200025704644 [0,2,0,0,0,0|2,0,0]=4 170 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [0,2,0,0,0,0|1,0,1]=4 171 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [0,2,0,0,0,0|1,0,1]=4 172 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [0,2,0,0,0,0|1,0,1]=4 173 B6R0.1 CNNC(=O)CO 22a_100016993582_100000210174 [0,2,0,0,0,0|2,0,0]=4 174 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [0,2,0,0,0,0|0,1,1]=4 175 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [0,2,0,0,0,0|0,1,1]=4 176 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [0,2,0,0,0,0|0,1,1]=4 177 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [0,2,0,0,0,0|0,1,1]=4 178 B6R0.1 COCC(=O)CF 1458a_100000210968_100015361967 [0,2,0,0,0,0|1,0,1]=4 179 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [0,2,0,0,0,0|0,0,2]=4 180 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [0,2,0,0,0,0|1,0,1]=4 181 B6R0.1 O=C(C=CBr)CF 1458a_100016273825_100015361967 [0,2,0,0,0,0|2,0,0]=4 182 B6R0.1 O=C(C=CCl)CF 1458a_200016279998_100015361967 [0,2,0,0,0,0|2,0,0]=4 183 B6R0.1 O=C(C=CI)CF 1458a_100016256311_100015361967 [0,2,0,0,0,0|2,0,0]=4 184 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [0,2,0,0,0,0|1,0,1]=4 185 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [0,2,0,0,0,0|1,0,1]=4 186 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [0,2,0,0,0,0|0,0,2]=4 187 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,2,0,0,0,0|2,0,0]=4 188 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,2,0,0,0,0|2,0,0]=4 189 B6R0.2 CC(=CC(=O)[13CH3])C 1458a_100000211388_200025704644 [0,2,0,0,0,0|2,0,0]=4 190 B6R0.2 CC(=CC(=O)[13CH3])Cl 1458a_200042562850_200025704644 [0,2,0,0,0,0|2,0,0]=4 191 B6R0.2 CC(=CC(=O)[13CH3])I 1458a_100025716642_200025704644 [0,2,0,0,0,0|2,0,0]=4 192 B6R0.2 CC(=O)C=C(C)C 1458a_100000211388_200000210301 [0,2,0,0,0,0|2,0,0]=4 193 B6R0.2 CC(=O)C=C(C)Cl 1458a_200042562850_200000210301 [0,2,0,0,0,0|2,0,0]=4 194 B6R0.2 CC(=O)C=C(C)I 1458a_100025716642_200000210301 [0,2,0,0,0,0|2,0,0]=4 195 B6R0.2 CC(=O)C=C(Cl)Cl 1458a_100000137448_200000210301 [0,2,0,0,0,0|2,0,0]=4 196 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,2,0,0,0,0|1,0,0]=3 197 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,2,0,0,0,0|1,0,0]=3 198 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,2,0,0,0,0|0,0,1]=3 199 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,2,0,0,0,0|1,0,1]=4 200 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,2,0,0,0,0|1,0,1]=4 201 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,2,0,0,0,0|1,0,1]=4 202 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,2,0,0,0,0|1,0,1]=4 203 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,2,0,0,0,0|1,0,1]=4 204 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,2,0,0,0,0|1,0,1]=4 205 B6R0.2 [13CH3]C(=O)C=C(Cl)Cl 1458a_100000137448_200025704644 [0,2,0,0,0,0|2,0,0]=4 206 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,2,0,0,0,0|1,0,0]=3 207 B6R0.3 C/C=C(\C)/C(=O)C 1458a_100020587367_200000210301 [0,2,0,0,0,0|2,0,0]=4 208 B6R0.3 C/C=C(\C)/C(=O)[13CH3] 1458a_100020587367_200025704644 [0,2,0,0,0,0|2,0,0]=4 209 B6R0.3 C=C(Br)C(=O)NC 11a_106832991635_100009813364 [0,2,0,0,0,0|2,0,0]=4 210 B6R0.3 C=C(Br)C(=O)NC 1626a_100102657272_100009813364 [0,2,0,0,0,0|2,0,0]=4 211 B6R0.3 C=C(C)C(=O)CC 1458a_100000185857_100000210202 [0,2,0,0,0,0|2,0,0]=4 212 B6R0.3 C=C(C)C(=O)CF 1458a_100000185857_100015361967 [0,2,0,0,0,0|2,0,0]=4 213 B6R0.3 C=C(C)C(=O)NC 11a_106832991635_100000185857 [0,2,0,0,0,0|2,0,0]=4 214 B6R0.3 C=C(C)C(=O)NC 1626a_100102657272_100000185857 [0,2,0,0,0,0|2,0,0]=4 215 B6R0.3 C=C(Cl)C(=O)NC 11a_106832991635_100000039160 [0,2,0,0,0,0|2,0,0]=4 216 B6R0.3 C=C(Cl)C(=O)NC 1626a_100102657272_100000039160 [0,2,0,0,0,0|2,0,0]=4 217 B6R0.3 C=C(F)C(=O)NC 11a_106832991635_100000036797 [0,2,0,0,0,0|2,0,0]=4 218 B6R0.3 C=C(F)C(=O)NC 1626a_100102657272_100000036797 [0,2,0,0,0,0|2,0,0]=4 219 B6R0.3 C=CC(=O)C(C)C 1458a_100000185746_100000210206 [0,2,0,0,0,0|2,0,0]=4 220 B6R0.3 C=CC(=O)N(C)C 1626a_100102631434_100000185746 [0,2,0,0,0,0|2,0,0]=4 221 B6R0.3 C=CC(=O)N(C)C 240690a_100102631434_200121576911 [0,2,0,0,0,0|2,0,0]=4 222 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [0,2,0,0,0,0|2,0,0]=4 223 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [0,2,0,0,0,0|2,0,0]=4 224 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,2,0,0,0,0|1,0,1]=4 225 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,2,0,0,0,0|0,0,2]=4 226 B6R0.3 CC(C)C(=O)CO 1458a_100000210174_100000210206 [0,2,0,0,0,0|1,0,1]=4 227 B6R0.3 CCC(=O)C(O)O 1458a_100000233687_100000210202 [0,2,0,0,0,0|0,0,2]=4 228 B6R0.3 CCC(=O)[C@@H](C)O 1458a_100000717761_100000210202 [0,2,0,0,0,0|1,0,1]=4 229 B6R0.3 CCC(=O)[C@H](C)O 1458a_217856618621_100000210202 [0,2,0,0,0,0|1,0,1]=4 230 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,2,0,0,0,0|1,0,1]=4 231 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,2,0,0,0,0|1,0,1]=4 232 B6R0.3 CN(C)C(=O)CO 240690a_100102631434_100000210174 [0,2,0,0,0,0|2,0,0]=4 233 B6R0.3 CN(C)C(=O)CO 527a_100102631434_100000210174 [0,2,0,0,0,0|2,0,0]=4 234 B6R0.3 CNC(=O)C(=O)C 1458a_100011218921_200000210301 [0,2,0,0,0,0|1,0,0]=3 235 B6R0.3 CNC(=O)C(=O)N 240690a_100102657272_100011215815 [0,2,0,0,0,0|1,0,0]=3 236 B6R0.3 CNC(=O)C(=O)[13CH3] 1458a_100011218921_200025704644 [0,2,0,0,0,0|1,0,0]=3 237 B6R0.3 CNC(=O)C(O)O 240690a_100102657272_100000233687 [0,2,0,0,0,0|0,0,2]=4 238 B6R0.3 CNC(=O)[C@@H](C)O 240690a_100102657272_100000717761 [0,2,0,0,0,0|1,0,1]=4 239 B6R0.3 CNC(=O)[C@H](C)O 1626a_100102657272_217856618621 [0,2,0,0,0,0|1,0,1]=4 240 B6R0.3 CNC(=O)[C@H](C)O 240690a_100102657272_217856618621 [0,2,0,0,0,0|1,0,1]=4 241 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,2,0,0,0,0|1,0,1]=4 242 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,2,0,0,0,0|1,0,1]=4 243 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,2,0,0,0,0|1,0,1]=4 244 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,2,0,0,0,0|1,0,1]=4 245 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,2,0,0,0,0|1,0,1]=4 246 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,2,0,0,0,0|1,0,1]=4 247 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,2,0,0,0,0|1,0,1]=4 248 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,2,0,0,0,0|1,0,1]=4 249 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,2,0,0,0,0|1,0,1]=4 250 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,2,0,0,0,0|1,0,1]=4 251 B6R0.3 C[C@@H](O)C(=O)CF 1458a_100000717761_100015361967 [0,2,0,0,0,0|1,0,1]=4 252 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,2,0,0,0,0|1,0,1]=4 253 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,2,0,0,0,0|1,0,1]=4 254 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,2,0,0,0,0|1,0,1]=4 255 B6R0.3 C[C@H](O)C(=O)CF 1458a_217856618621_100015361967 [0,2,0,0,0,0|1,0,1]=4 256 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,2,0,0,0,0|1,0,1]=4 257 B6R0.3 O=C(CF)C(O)O 1458a_100000233687_100015361967 [0,2,0,0,0,0|0,0,2]=4 258 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,2,0,0,0,0|0,0,2]=4 259 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [0,2,0,0,0,0|2,0,0]=4 260 B6R0.4 C=CC=CC(=O)C 1458a_100016291481_200000210301 [0,2,0,0,0,0|2,0,0]=4 261 B6R0.4 C=CC=CC(=O)[13CH3] 1458a_100016291481_200025704644 [0,2,0,0,0,0|2,0,0]=4 262 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [0,2,0,0,0,0|2,0,0]=4 263 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [0,2,0,0,0,0|2,0,0]=4 264 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [0,2,0,0,0,0|2,0,0]=4 265 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [0,2,0,0,0,0|2,0,0]=4 266 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [0,2,0,0,0,0|2,0,0]=4 267 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [0,2,0,0,0,0|2,0,0]=4 268 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [0,2,0,0,0,0|2,0,0]=4 269 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [0,2,0,0,0,0|2,0,0]=4 270 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [0,2,0,0,0,0|2,0,0]=4 271 B6R0.4 CC=NNC(=O)C 4a_100000189765_200000210099 [0,2,0,0,0,0|2,0,0]=4 272 B6R0.4 CCC=CC(=O)C 1458a_100000212282_200000210301 [0,2,0,0,0,0|2,0,0]=4 273 B6R0.4 CCC=CC(=O)[13CH3] 1458a_100000212282_200025704644 [0,2,0,0,0,0|2,0,0]=4 274 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [0,2,0,0,0,0|1,0,1]=4 275 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [0,2,0,0,0,0|0,0,2]=4 276 B6R0.4 COC=CC(=O)C 1458a_100016268678_200000210301 [0,2,0,0,0,0|1,0,1]=4 277 B6R0.4 COC=CC(=O)[13CH3] 1458a_100016268678_200025704644 [0,2,0,0,0,0|1,0,1]=4 278 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [0,2,0,0,0,0|1,0,1]=4 279 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [0,2,0,0,0,0|0,0,2]=4 280 B6R0.9 CNC(C=O)C=O 2230a_106832991635_100000736813 [0,2,0,0,0,0|1,0,1]=4 281 B6R0.9 CNC(C=O)C=O 34a_100102657272_100000736813 [0,2,0,0,0,0|1,0,1]=4 282 B6R0.9 COC(C=O)C=O 34a_100138415774_100000736813 [0,2,0,0,0,0|0,0,1]=3 283 B6R0.9 CSC(C=O)C=O 62a_100000736813_200000210301 [0,2,0,0,0,0|0,1,1]=4 284 B6R0.9 CSC(C=O)C=O 62a_200000210301_100000736813 [0,2,0,0,0,0|0,1,1]=4 285 B6R0.9 [13CH3]SC(C=O)C=O 62a_100000736813_200025704644 [0,2,0,0,0,0|0,1,1]=4 286 B6R0.9 [13CH3]SC(C=O)C=O 62a_200025704644_100000736813 [0,2,0,0,0,0|0,1,1]=4 287 B6R0.7 CC(=O)C(C)(C)O 1458a_100000242741_200000210301 [0,2,0,0,0,0|1,0,1]=4 288 B6R0.7 CC(C)(O)C(=O)[13CH3] 1458a_100000242741_200025704644 [0,2,0,0,0,0|1,0,1]=4 289 B6R1.2 Oc1c[nH]cn1 271570a_203496583355_100000756875 [0,1,0,1,0,0|2,0,0]=4 290 B6R1.2 Oc1cc[nH]n1 271570a_203496583355_100000062575 [0,1,0,1,0,0|2,0,0]=4 291 B6R1.2 Oc1ccco1 271570a_203496583355_100009814098 [0,1,0,1,0,0|1,0,1]=4 292 B6R1.2 Oc1cccs1 271570a_203496583355_100011215356 [0,1,0,1,0,0|1,1,0]=4 293 B6R1.2 Oc1ccoc1 271570a_203496583355_100011215275 [0,1,0,1,0,0|1,0,1]=4 294 B6R1.2 Oc1ccsc1 271570a_203496583355_100000738268 [0,1,0,1,0,0|1,1,0]=4 295 B6R1.2 Oc1ccsn1 271570a_203496583355_100009818082 [0,1,0,1,0,0|1,1,0]=4 296 B6R1.2 Oc1cn[nH]c1 271570a_203496583355_100000238712 [0,1,0,1,0,0|2,0,0]=4 297 B6R1.2 Oc1cnco1 271570a_203496583355_100020591547 [0,1,0,1,0,0|1,0,1]=4 298 B6R1.2 Oc1cncs1 271570a_203496583355_100011934649 [0,1,0,1,0,0|1,1,0]=4 299 B6R1.2 Oc1cnoc1 271570a_203496583355_100009815712 [0,1,0,1,0,0|1,0,1]=4 300 B6R1.2 Oc1cnsc1 271570a_203496583355_100009815736 [0,1,0,1,0,0|1,1,0]=4 301 B6R1.2 Oc1cscn1 271570a_203496583355_100000751502 [0,1,0,1,0,0|1,1,0]=4 302 B6R1.2 Oc1nc[nH]n1 271570a_203496583355_100000761765 [0,1,0,1,0,0|2,0,0]=4 303 B6R1.2 Oc1ncc[nH]1 271570a_203496583355_100025796157 [0,1,0,1,0,0|2,0,0]=4 304 B6R1.2 Oc1ncco1 271570a_203496583355_100011787736 [0,1,0,1,0,0|1,0,1]=4 305 B6R1.2 Oc1nccs1 271570a_203496583355_100000211983 [0,1,0,1,0,0|1,1,0]=4 306 B6R1.2 Oc1ncns1 271570a_203496583355_100000693119 [0,1,0,1,0,0|1,1,0]=4 307 B6R1.2 Oc1nncs1 271570a_203496583355_100000739804 [0,1,0,1,0,0|2,0,0]=4 308 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [0,1,0,1,0,0|1,0,1]=4 309 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [0,1,0,1,0,0|1,0,1]=4