0 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [0,0,0,0,0,0|2,0,0]=2 1 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.2 CN(C)C 2230a_100102631434_200000210301 [0,0,0,0,0,0|4,0,0]=4 3 B3R0.2 CN(C)C 269982a_100102631434_200000210301 [0,0,0,0,0,0|4,0,0]=4 4 B3R0.2 CN(C)[13CH3] 2230a_100102631434_200025704644 [0,0,0,0,0,0|4,0,0]=4 5 B3R0.2 CN(C)[13CH3] 269982a_100102631434_200025704644 [0,0,0,0,0,0|4,0,0]=4 6 B2R0.1 CNC 2230a_106832991635_200000210301 [1,0,0,0,0,0|3,0,0]=4 7 B2R0.1 CNC 34a_100102657272_200000210301 [1,0,0,0,0,0|3,0,0]=4 8 B2R0.1 CNC 7a_106832991635_200000210301 [1,0,0,0,0,0|3,0,0]=4 9 B2R0.1 CN[13CH3] 2230a_106832991635_200025704644 [1,0,0,0,0,0|3,0,0]=4 10 B2R0.1 CN[13CH3] 34a_100102657272_200025704644 [1,0,0,0,0,0|3,0,0]=4 11 B2R0.1 CN[13CH3] 7a_106832991635_200025704644 [1,0,0,0,0,0|3,0,0]=4 12 B2R0.1 COC 34a_100138415774_200000210301 [1,0,0,0,0,0|3,0,0]=4 13 B2R0.1 CO[13CH3] 34a_100138415774_200025704644 [1,0,0,0,0,0|3,0,0]=4 14 B2R0.1 CSC 62a_200000210301_200000210301 [1,0,0,0,0,0|3,0,0]=4 15 B2R0.1 CS[13CH3] 62a_200000210301_200025704644 [1,0,0,0,0,0|3,0,0]=4 16 B2R0.1 CS[13CH3] 62a_200025704644_200000210301 [1,0,0,0,0,0|3,0,0]=4 17 B2R0.1 [13CH3]S[13CH3] 62a_200025704644_200025704644 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [0,1,0,0,0,0|2,0,0]=3 19 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [0,1,0,0,0,0|2,0,0]=3 20 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [0,1,0,0,0,0|2,0,0]=3 21 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [0,1,0,0,0,0|2,0,0]=3 22 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [0,1,0,0,0,0|2,0,0]=3 23 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [0,1,0,0,0,0|1,0,0]=2 24 B4R0.1 CC(C)O[13CH3] 34a_100000212225_200025704644 [0,1,0,0,0,0|2,0,1]=4 25 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [0,1,0,0,0,0|2,0,0]=3 26 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [0,1,0,0,0,0|2,0,0]=3 27 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [0,1,0,0,0,0|2,0,0]=3 28 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [0,1,0,0,0,0|2,0,0]=3 29 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [0,1,0,0,0,0|2,0,0]=3 30 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [0,1,0,0,0,0|2,0,0]=3 31 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [0,1,0,0,0,0|2,0,0]=3 32 B4R0.1 COC(C)C 34a_100000212225_200000210301 [0,1,0,0,0,0|2,0,1]=4 33 B4R0.1 COC(C)C 34a_100138415774_100000210206 [0,1,0,0,0,0|2,0,1]=4 34 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [0,1,0,0,0,0|1,0,0]=2 35 B3R0.1 CCOC 34a_100121572206_200000210301 [1,1,0,0,0,0|1,0,1]=4 36 B3R0.1 CCOC 34a_100138415774_100000210202 [1,1,0,0,0,0|1,0,1]=4 37 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [1,1,0,0,0,0|1,0,1]=4 38 B3R0.1 COCF 34a_100138415774_100015361967 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [0,2,0,0,0,0|2,0,0]=4 40 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [0,2,0,0,0,0|2,0,0]=4 41 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [0,2,0,0,0,0|2,0,0]=4 42 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [0,2,0,0,0,0|2,0,0]=4 43 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [0,2,0,0,0,0|2,0,0]=4 44 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [0,2,0,0,0,0|2,0,0]=4 45 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [0,2,0,0,0,0|2,0,0]=4 46 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [0,2,0,0,0,0|2,0,0]=4 47 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [0,2,0,0,0,0|2,0,0]=4 48 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [0,2,0,0,0,0|2,0,0]=4 49 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [0,2,0,0,0,0|2,0,0]=4 50 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [0,2,0,0,0,0|2,0,0]=4 51 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [0,2,0,0,0,0|2,0,0]=4 52 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [0,2,0,0,0,0|2,0,0]=4 53 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [0,2,0,0,0,0|2,0,0]=4 54 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [0,2,0,0,0,0|2,0,0]=4 55 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [0,2,0,0,0,0|2,0,0]=4 56 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,2,0,0,0,0|2,0,0]=4 57 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,2,0,0,0,0|2,0,0]=4 58 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [0,2,0,0,0,0|2,0,0]=4 59 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [0,2,0,0,0,0|1,0,0]=3 60 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [0,2,0,0,0,0|1,0,0]=3 61 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [0,2,0,0,0,0|1,0,0]=3 62 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [0,2,0,0,0,0|2,0,0]=4 63 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [0,2,0,0,0,0|2,0,0]=4 64 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [0,2,0,0,0,0|2,0,0]=4 65 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [0,2,0,0,0,0|2,0,0]=4 66 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [0,2,0,0,0,0|2,0,0]=4 67 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [0,2,0,0,0,0|2,0,0]=4 68 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [0,2,0,0,0,0|2,0,0]=4 69 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [0,2,0,0,0,0|2,0,0]=4 70 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [0,2,0,0,0,0|2,0,0]=4 71 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [0,2,0,0,0,0|2,0,0]=4 72 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [0,2,0,0,0,0|2,0,0]=4 73 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [0,2,0,0,0,0|2,0,0]=4 74 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [0,2,0,0,0,0|1,0,0]=3 75 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [0,2,0,0,0,0|1,0,1]=4 76 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [0,2,0,0,0,0|2,0,0]=4 77 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [0,2,0,0,0,0|1,0,0]=3 78 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [0,2,0,0,0,0|1,0,0]=3 79 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [0,2,0,0,0,0|1,0,0]=3 80 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [0,2,0,0,0,0|1,0,0]=3 81 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [0,2,0,0,0,0|0,0,1]=3 82 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [0,2,0,0,0,0|1,0,1]=4 83 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [0,2,0,0,0,0|1,0,1]=4 84 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [0,2,0,0,0,0|1,0,1]=4 85 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [0,2,0,0,0,0|1,1,0]=4 86 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [0,2,0,0,0,0|1,1,0]=4 87 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [0,2,0,0,0,0|1,1,0]=4 88 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [0,2,0,0,0,0|1,1,0]=4 89 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [0,2,0,0,0,0|0,1,1]=4 90 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [0,2,0,0,0,0|0,1,1]=4 91 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [0,2,0,0,0,0|2,0,0]=4 92 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [0,2,0,0,0,0|2,0,0]=4 93 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [0,2,0,0,0,0|2,0,0]=4 94 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,2,0,0,0,0|2,0,0]=4 95 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [0,2,0,0,0,0|1,0,0]=3 96 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [0,2,0,0,0,0|2,0,0]=4 97 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [0,2,0,0,0,0|1,0,0]=3 98 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [0,2,0,0,0,0|1,1,0]=4 99 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [0,2,0,0,0,0|1,1,0]=4 100 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [0,2,0,0,0,0|0,1,1]=4 101 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [0,2,0,0,0,0|0,1,1]=4 102 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [0,2,0,0,0,0|2,0,0]=4 103 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [0,2,0,0,0,0|2,0,0]=4 104 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [0,2,0,0,0,0|2,0,0]=4 105 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [0,2,0,0,0,0|2,0,0]=4 106 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [0,2,0,0,0,0|2,0,0]=4 107 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [0,2,0,0,0,0|2,0,0]=4 108 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [0,2,0,0,0,0|2,0,0]=4 109 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [0,2,0,0,0,0|2,0,0]=4 110 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [0,2,0,0,0,0|1,0,0]=3 111 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [0,2,0,0,0,0|2,0,0]=4 112 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [0,2,0,0,0,0|2,0,0]=4 113 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [0,2,0,0,0,0|2,0,0]=4 114 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [0,2,0,0,0,0|2,0,0]=4 115 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [0,2,0,0,0,0|1,0,0]=3 116 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [0,2,0,0,0,0|1,0,0]=3 117 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [0,2,0,0,0,0|2,0,0]=4 118 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [0,2,0,0,0,0|2,0,0]=4 119 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [0,2,0,0,0,0|2,0,0]=4 120 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [0,2,0,0,0,0|1,0,1]=4 121 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [0,2,0,0,0,0|1,0,0]=3 122 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,2,0,0,0,0|2,0,0]=4 123 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,2,0,0,0,0|2,0,0]=4 124 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,2,0,0,0,0|2,0,0]=4 125 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,2,0,0,0,0|2,0,0]=4 126 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,2,0,0,0,0|2,0,0]=4 127 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,2,0,0,0,0|0,0,1]=3 128 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,2,0,0,0,0|2,0,0]=4 129 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,2,0,0,0,0|2,0,0]=4 130 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,2,0,0,0,0|2,0,0]=4 131 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,2,0,0,0,0|2,0,0]=4 132 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,2,0,0,0,0|1,0,0]=3 133 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,2,0,0,0,0|1,0,0]=3 134 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,2,0,0,0,0|2,0,0]=4 135 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,2,0,0,0,0|2,0,0]=4 136 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,2,0,0,0,0|1,0,0]=3 137 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,2,0,0,0,0|1,0,0]=3 138 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,2,0,0,0,0|0,0,1]=3