0 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [0,0,0,0,0,0|1,0,0]=1 1 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [0,0,0,0,0,0|1,0,0]=1 2 B3R0.2 CN(C)C 2230a_100102631434_200000210301 [0,0,0,0,0,0|2,0,0]=2 3 B3R0.2 CN(C)C 269982a_100102631434_200000210301 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.2 CN(C)[13CH3] 2230a_100102631434_200025704644 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.2 CN(C)[13CH3] 269982a_100102631434_200025704644 [0,0,0,0,0,0|2,0,0]=2 6 B2R0.1 CNC 2230a_106832991635_200000210301 [1,0,0,0,0,0|1,0,0]=2 7 B2R0.1 CNC 34a_100102657272_200000210301 [1,0,0,0,0,0|1,0,0]=2 8 B2R0.1 CNC 7a_106832991635_200000210301 [1,0,0,0,0,0|1,0,0]=2 9 B2R0.1 CN[13CH3] 2230a_106832991635_200025704644 [1,0,0,0,0,0|1,0,0]=2 10 B2R0.1 CN[13CH3] 34a_100102657272_200025704644 [1,0,0,0,0,0|1,0,0]=2 11 B2R0.1 CN[13CH3] 7a_106832991635_200025704644 [1,0,0,0,0,0|1,0,0]=2 12 B2R0.1 COC 34a_100138415774_200000210301 [1,0,0,0,0,0|0,1,0]=2 13 B2R0.1 CO[13CH3] 34a_100138415774_200025704644 [1,0,0,0,0,0|0,1,0]=2 14 B2R0.1 CSC 62a_200000210301_200000210301 [1,0,0,0,0,0|0,0,1]=2 15 B2R0.1 CS[13CH3] 62a_200000210301_200025704644 [1,0,0,0,0,0|0,0,1]=2 16 B2R0.1 CS[13CH3] 62a_200025704644_200000210301 [1,0,0,0,0,0|0,0,1]=2 17 B2R0.1 [13CH3]S[13CH3] 62a_200025704644_200025704644 [1,0,0,0,0,0|0,0,1]=2 18 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [0,1,0,0,0,0|1,0,1]=3 19 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [0,1,0,0,0,0|1,0,1]=3 20 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [0,1,0,0,0,0|1,0,1]=3 21 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [0,1,0,0,0,0|1,0,1]=3 22 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [0,1,0,0,0,0|1,0,0]=2 23 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [0,1,0,0,0,0|1,0,0]=2 24 B4R0.1 CC(C)N[13CH3] 2230a_100138425928_200025704644 [0,1,0,0,0,0|2,0,0]=3 25 B4R0.1 CC(C)N[13CH3] 34a_100138425928_200025704644 [0,1,0,0,0,0|2,0,0]=3 26 B4R0.1 CC(C)O[13CH3] 34a_100000212225_200025704644 [0,1,0,0,0,0|1,0,1]=3 27 B4R0.1 CC(C)S[13CH3] 62a_100000210206_200025704644 [0,1,0,0,0,0|1,1,0]=3 28 B4R0.1 CC(C)S[13CH3] 62a_200025704644_100000210206 [0,1,0,0,0,0|1,1,0]=3 29 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [0,1,0,0,0,0|1,0,0]=2 30 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [0,1,0,0,0,0|1,0,0]=2 31 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [0,1,0,0,0,0|1,0,0]=2 32 B4R0.1 CCN(C)C 2230a_100000225621_200000210301 [0,1,0,0,0,0|2,0,0]=3 33 B4R0.1 CCN(C)C 2230a_100102631434_100000210202 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.1 CCN(C)C 269982a_100000225621_200000210301 [0,1,0,0,0,0|2,0,0]=3 35 B4R0.1 CCN(C)C 269982a_100102631434_100000204670 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.1 CCN(C)[13CH3] 2230a_100000225621_200025704644 [0,1,0,0,0,0|2,0,0]=3 37 B4R0.1 CCN(C)[13CH3] 269982a_100000225621_200025704644 [0,1,0,0,0,0|2,0,0]=3 38 B4R0.1 CN(C)CF 269982a_100102631434_100015361967 [0,1,0,0,0,0|2,0,0]=3 39 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [0,1,0,0,0,0|1,0,0]=2 40 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [0,1,0,0,0,0|1,0,0]=2 41 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [0,1,0,0,0,0|1,0,0]=2 42 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [0,1,0,0,0,0|1,0,0]=2 43 B4R0.1 CNC(C)C 2230a_100138425928_200000210301 [0,1,0,0,0,0|2,0,0]=3 44 B4R0.1 CNC(C)C 2230a_106832991635_100000210206 [0,1,0,0,0,0|2,0,0]=3 45 B4R0.1 CNC(C)C 34a_100102657272_100000210206 [0,1,0,0,0,0|2,0,0]=3 46 B4R0.1 CNC(C)C 34a_100138425928_200000210301 [0,1,0,0,0,0|2,0,0]=3 47 B4R0.1 CNC(C)C 7a_106832991635_100000210206 [0,1,0,0,0,0|2,0,0]=3 48 B4R0.1 COC(C)C 34a_100000212225_200000210301 [0,1,0,0,0,0|1,0,1]=3 49 B4R0.1 COC(C)C 34a_100138415774_100000210206 [0,1,0,0,0,0|1,0,1]=3 50 B4R0.1 CSC(C)C 62a_100000210206_200000210301 [0,1,0,0,0,0|1,1,0]=3 51 B4R0.1 CSC(C)C 62a_200000210301_100000210206 [0,1,0,0,0,0|1,1,0]=3 52 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [0,1,0,0,0,0|1,0,0]=2 53 B3R0.1 CCNC 2230a_100015525214_200000210301 [1,1,0,0,0,0|1,0,0]=3 54 B3R0.1 CCNC 2230a_106832991635_100000210202 [1,1,0,0,0,0|1,0,0]=3 55 B3R0.1 CCNC 34a_100102657272_100000210202 [1,1,0,0,0,0|1,0,0]=3 56 B3R0.1 CCNC 7a_106832991635_100000210202 [1,1,0,0,0,0|1,0,0]=3 57 B3R0.1 CCN[13CH3] 2230a_100015525214_200025704644 [1,1,0,0,0,0|1,0,0]=3 58 B3R0.1 CCOC 34a_100121572206_200000210301 [1,1,0,0,0,0|0,1,0]=3 59 B3R0.1 CCOC 34a_100138415774_100000210202 [1,1,0,0,0,0|0,1,0]=3 60 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [1,1,0,0,0,0|0,1,0]=3 61 B3R0.1 CCSC 62a_100000210202_200000210301 [1,1,0,0,0,0|0,0,1]=3 62 B3R0.1 CCSC 62a_200000210301_100000210202 [1,1,0,0,0,0|0,0,1]=3 63 B3R0.1 CCS[13CH3] 62a_100000210202_200025704644 [1,1,0,0,0,0|0,0,1]=3 64 B3R0.1 CCS[13CH3] 62a_200025704644_100000210202 [1,1,0,0,0,0|0,0,1]=3 65 B3R0.1 CNCF 34a_100102657272_100015361967 [1,1,0,0,0,0|1,0,0]=3 66 B3R0.1 CNCF 7a_106832991635_100015361967 [1,1,0,0,0,0|1,0,0]=3 67 B3R0.1 COCF 34a_100138415774_100015361967 [1,1,0,0,0,0|0,1,0]=3 68 B3R0.1 CSCF 62a_100015361967_200000210301 [1,1,0,0,0,0|0,0,1]=3 69 B3R0.1 CSCF 62a_200000210301_100015361967 [1,1,0,0,0,0|0,0,1]=3 70 B3R0.1 [13CH3]SCF 62a_100015361967_200025704644 [1,1,0,0,0,0|0,0,1]=3 71 B3R0.1 [13CH3]SCF 62a_200025704644_100015361967 [1,1,0,0,0,0|0,0,1]=3 72 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [0,2,0,0,0,0|1,0,0]=3 73 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [0,2,0,0,0,0|1,0,0]=3 74 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [0,2,0,0,0,0|1,0,0]=3 75 B5R0.1 C#CCN(C)C 2230a_100000225692_200000210301 [0,2,0,0,0,0|2,0,0]=4 76 B5R0.1 C#CCN(C)C 2230a_100102631434_100000038162 [0,2,0,0,0,0|2,0,0]=4 77 B5R0.1 C#CCN(C)C 34a_100000225692_200000210301 [0,2,0,0,0,0|2,0,0]=4 78 B5R0.1 C#CCN(C)[13CH3] 2230a_100000225692_200025704644 [0,2,0,0,0,0|2,0,0]=4 79 B5R0.1 C#CCN(C)[13CH3] 34a_100000225692_200025704644 [0,2,0,0,0,0|2,0,0]=4 80 B5R0.1 C=C(C)CNC 2230a_106832991635_100000748629 [0,2,0,0,0,0|2,0,0]=4 81 B5R0.1 C=C(C)CNC 34a_100102657272_100000748629 [0,2,0,0,0,0|2,0,0]=4 82 B5R0.1 C=C(C)CNC 7a_106832991635_100000748629 [0,2,0,0,0,0|2,0,0]=4 83 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [0,2,0,0,0,0|2,0,0]=4 84 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [0,2,0,0,0,0|2,0,0]=4 85 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [0,2,0,0,0,0|2,0,0]=4 86 B5R0.1 C=C(C)CSC 62a_100000748629_200000210301 [0,2,0,0,0,0|2,0,0]=4 87 B5R0.1 C=C(C)CSC 62a_200000210301_100000211660 [0,2,0,0,0,0|2,0,0]=4 88 B5R0.1 C=C(C)CS[13CH3] 62a_100000748629_200025704644 [0,2,0,0,0,0|2,0,0]=4 89 B5R0.1 C=C(C)CS[13CH3] 62a_200025704644_100000211660 [0,2,0,0,0,0|2,0,0]=4 90 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [0,2,0,0,0,0|1,0,0]=3 91 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [0,2,0,0,0,0|1,0,0]=3 92 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [0,2,0,0,0,0|1,0,0]=3 93 B5R0.1 C=CCN(C)C 2230a_100000225617_200000210301 [0,2,0,0,0,0|2,0,0]=4 94 B5R0.1 C=CCN(C)C 2230a_100102631434_100000210623 [0,2,0,0,0,0|2,0,0]=4 95 B5R0.1 C=CCN(C)C 269982a_100000225617_200000210301 [0,2,0,0,0,0|2,0,0]=4 96 B5R0.1 C=CCN(C)C 269982a_100102631434_100000210623 [0,2,0,0,0,0|2,0,0]=4 97 B5R0.1 C=CCN(C)[13CH3] 2230a_100000225617_200025704644 [0,2,0,0,0,0|2,0,0]=4 98 B5R0.1 C=CCN(C)[13CH3] 269982a_100000225617_200025704644 [0,2,0,0,0,0|2,0,0]=4 99 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [0,2,0,0,0,0|1,0,0]=3 100 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [0,2,0,0,0,0|1,0,0]=3 101 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [0,2,0,0,0,0|1,0,1]=4 102 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [0,2,0,0,0,0|1,0,1]=4 103 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [0,2,0,0,0,0|1,0,1]=4 104 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,2,0,0,0,0|1,0,0]=3 105 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,2,0,0,0,0|1,0,0]=3 106 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [0,2,0,0,0,0|1,0,0]=3 107 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [0,2,0,0,0,0|1,0,0]=3 108 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [0,2,0,0,0,0|1,0,0]=3 109 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [0,2,0,0,0,0|1,0,0]=3 110 B5R0.1 CC(Br)CO[13CH3] 34a_100012180447_200025704644 [0,2,0,0,0,0|2,0,0]=4 111 B5R0.1 CC(C)CN[13CH3] 2230a_100000210953_200025704644 [0,2,0,0,0,0|2,0,0]=4 112 B5R0.1 CC(C)CN[13CH3] 34a_100000210953_200025704644 [0,2,0,0,0,0|2,0,0]=4 113 B5R0.1 CC(C)CO[13CH3] 34a_100000210257_200025704644 [0,2,0,0,0,0|1,0,1]=4 114 B5R0.1 CC(C)CS[13CH3] 62a_100000210624_200025704644 [0,2,0,0,0,0|1,1,0]=4 115 B5R0.1 CC(C)CS[13CH3] 62a_200025704644_100000210760 [0,2,0,0,0,0|1,1,0]=4 116 B5R0.1 CC(C)NCF 34a_100138425928_100015361967 [0,2,0,0,0,0|2,0,0]=4 117 B5R0.1 CC(C)OCF 34a_100000212225_100015361967 [0,2,0,0,0,0|1,0,1]=4 118 B5R0.1 CC(C)SCF 62a_100000210206_100015361967 [0,2,0,0,0,0|1,1,0]=4 119 B5R0.1 CC(C)SCF 62a_100015361967_100000210206 [0,2,0,0,0,0|1,1,0]=4 120 B5R0.1 CC(F)CO[13CH3] 34a_100015925927_200025704644 [0,2,0,0,0,0|2,0,0]=4 121 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [0,2,0,0,0,0|1,0,1]=4 122 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [0,2,0,0,0,0|1,0,1]=4 123 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [0,2,0,0,0,0|1,0,1]=4 124 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [0,2,0,0,0,0|1,0,1]=4 125 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [0,2,0,0,0,0|1,0,0]=3 126 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [0,2,0,0,0,0|1,0,0]=3 127 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [0,2,0,0,0,0|1,0,0]=3 128 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [0,2,0,0,0,0|1,0,0]=3 129 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [0,2,0,0,0,0|1,0,0]=3 130 B5R0.1 CCCN(C)C 2230a_100000747261_200000210301 [0,2,0,0,0,0|2,0,0]=4 131 B5R0.1 CCCN(C)C 2230a_100102631434_100000210303 [0,2,0,0,0,0|2,0,0]=4 132 B5R0.1 CCCN(C)C 269982a_100000747261_200000210301 [0,2,0,0,0,0|2,0,0]=4 133 B5R0.1 CCCN(C)C 269982a_100102631434_100000210303 [0,2,0,0,0,0|2,0,0]=4 134 B5R0.1 CCCN(C)[13CH3] 2230a_100000747261_200025704644 [0,2,0,0,0,0|2,0,0]=4 135 B5R0.1 CCCN(C)[13CH3] 269982a_100000747261_200025704644 [0,2,0,0,0,0|2,0,0]=4 136 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [0,2,0,0,0,0|1,0,0]=3 137 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [0,2,0,0,0,0|1,0,0]=3 138 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [0,2,0,0,0,0|1,0,0]=3 139 B5R0.1 CCNC(C)C 2230a_100015525214_100000210206 [0,2,0,0,0,0|2,0,0]=4 140 B5R0.1 CCNC(C)C 2230a_100138425928_100000210202 [0,2,0,0,0,0|2,0,0]=4 141 B5R0.1 CCNC(C)C 34a_100138425928_100000210202 [0,2,0,0,0,0|2,0,0]=4 142 B5R0.1 CCOC(C)C 34a_100000212225_100000210202 [0,2,0,0,0,0|1,0,1]=4 143 B5R0.1 CCOC(C)C 34a_100121572206_100000210206 [0,2,0,0,0,0|1,0,1]=4 144 B5R0.1 CCSC(C)C 62a_100000210202_100000210206 [0,2,0,0,0,0|1,1,0]=4 145 B5R0.1 CCSC(C)C 62a_100000210206_100000210202 [0,2,0,0,0,0|1,1,0]=4 146 B5R0.1 CN(C)CC#N 2230a_100000748184_200000210301 [0,2,0,0,0,0|2,0,0]=4 147 B5R0.1 CN(C)CC#N 2230a_100102631434_100011215382 [0,2,0,0,0,0|2,0,0]=4 148 B5R0.1 CN(C)CC#N 269982a_100102631434_100011214920 [0,2,0,0,0,0|2,0,0]=4 149 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [0,2,0,0,0,0|1,0,0]=3 150 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [0,2,0,0,0,0|1,0,0]=3 151 B5R0.1 CN(C)CCF 2230a_100102631434_100011217306 [0,2,0,0,0,0|2,0,0]=4 152 B5R0.1 CN(C)CCF 269982a_100102631434_100011217306 [0,2,0,0,0,0|2,0,0]=4 153 B5R0.1 CN(C)CCO 2230a_100000210263_200000210301 [0,2,0,0,0,0|1,0,1]=4 154 B5R0.1 CN(C)CCO 2230a_100102631434_100000211926 [0,2,0,0,0,0|1,0,1]=4 155 B5R0.1 CN(C)CCO 269982a_100000210263_200000210301 [0,2,0,0,0,0|1,0,1]=4 156 B5R0.1 CN(C)CCO 269982a_100102631434_100000211926 [0,2,0,0,0,0|1,0,1]=4 157 B5R0.1 CN([13CH3])CC#N 2230a_100000748184_200025704644 [0,2,0,0,0,0|2,0,0]=4 158 B5R0.1 CN([13CH3])CCO 2230a_100000210263_200025704644 [0,2,0,0,0,0|1,0,1]=4 159 B5R0.1 CN([13CH3])CCO 269982a_100000210263_200025704644 [0,2,0,0,0,0|1,0,1]=4 160 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [0,2,0,0,0,0|2,0,0]=4 161 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [0,2,0,0,0,0|2,0,0]=4 162 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [0,2,0,0,0,0|2,0,0]=4 163 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [0,2,0,0,0,0|2,0,0]=4 164 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [0,2,0,0,0,0|2,0,0]=4 165 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [0,2,0,0,0,0|2,0,0]=4 166 B5R0.1 CNCC(C)C 2230a_100000210953_200000210301 [0,2,0,0,0,0|2,0,0]=4 167 B5R0.1 CNCC(C)C 2230a_106832991635_100000210760 [0,2,0,0,0,0|2,0,0]=4 168 B5R0.1 CNCC(C)C 270004a_106832991635_100000210432 [0,2,0,0,0,0|2,0,0]=4 169 B5R0.1 CNCC(C)C 34a_100000210953_200000210301 [0,2,0,0,0,0|2,0,0]=4 170 B5R0.1 CNCC(C)C 34a_100102657272_100000210624 [0,2,0,0,0,0|2,0,0]=4 171 B5R0.1 CNCC(C)C 7a_106832991635_100000210760 [0,2,0,0,0,0|2,0,0]=4 172 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [0,2,0,0,0,0|1,0,1]=4 173 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [0,2,0,0,0,0|1,0,1]=4 174 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [0,2,0,0,0,0|1,0,1]=4 175 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [0,2,0,0,0,0|1,0,1]=4 176 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [0,2,0,0,0,0|1,0,1]=4 177 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [0,2,0,0,0,0|1,0,1]=4 178 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [0,2,0,0,0,0|1,0,1]=4 179 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [0,2,0,0,0,0|1,0,1]=4 180 B5R0.1 CNC[N+](=O)[O-] 34a_100102657272_100000761209 [0,2,0,0,0,0|2,0,0]=4 181 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [0,2,0,0,0,0|1,0,0]=3 182 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [0,2,0,0,0,0|1,0,0]=3 183 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [0,2,0,0,0,0|1,0,0]=3 184 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [0,2,0,0,0,0|2,0,0]=4 185 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [0,2,0,0,0,0|1,0,0]=3 186 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [0,2,0,0,0,0|2,0,0]=4 187 B5R0.1 COCC(C)Br 34a_100012180447_200000210301 [0,2,0,0,0,0|2,0,0]=4 188 B5R0.1 COCC(C)C 34a_100000210257_200000210301 [0,2,0,0,0,0|1,0,1]=4 189 B5R0.1 COCC(C)C 34a_100138415774_100000210624 [0,2,0,0,0,0|1,0,1]=4 190 B5R0.1 COCC(C)F 34a_100015925927_200000210301 [0,2,0,0,0,0|2,0,0]=4 191 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [0,2,0,0,0,0|1,0,1]=4 192 B5R0.1 COCN(C)C 2230a_100102631434_100000766300 [0,2,0,0,0,0|1,0,1]=4 193 B5R0.1 COCN(C)C 269982a_100102631434_100000766300 [0,2,0,0,0,0|1,0,1]=4 194 B5R0.1 COC[C@@H](C)Cl 34a_100016084084_200000210301 [0,2,0,0,0,0|2,0,0]=4 195 B5R0.1 COC[C@@H](C)N 34a_100000737577_200000210301 [0,2,0,0,0,0|2,0,0]=4 196 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [0,2,0,0,0,0|1,0,1]=4 197 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [0,2,0,0,0,0|2,0,0]=4 198 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [0,2,0,0,0,0|1,0,0]=3 199 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [0,2,0,0,0,0|2,0,0]=4 200 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [0,2,0,0,0,0|2,0,0]=4 201 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [0,2,0,0,0,0|1,0,0]=3 202 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [0,2,0,0,0,0|2,0,0]=4 203 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [0,2,0,0,0,0|2,0,0]=4 204 B5R0.1 CSCC(C)C 62a_100000210624_200000210301 [0,2,0,0,0,0|1,1,0]=4 205 B5R0.1 CSCC(C)C 62a_200000210301_100000210760 [0,2,0,0,0,0|1,1,0]=4 206 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [0,2,0,0,0,0|1,0,1]=4 207 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [0,2,0,0,0,0|1,0,1]=4 208 B5R0.1 CSCN(C)C 2230a_100102631434_100011218213 [0,2,0,0,0,0|1,1,0]=4 209 B5R0.1 CSCN(C)C 269982a_100102631434_100011218213 [0,2,0,0,0,0|1,1,0]=4 210 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [0,2,0,0,0,0|1,0,1]=4 211 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [0,2,0,0,0,0|1,0,1]=4 212 B5R0.1 CSC[N+](=O)[O-] 62a_200000210301_100000761209 [0,2,0,0,0,0|2,0,0]=4 213 B5R0.1 C[C@@H](Cl)CO[13CH3] 34a_100016084084_200025704644 [0,2,0,0,0,0|2,0,0]=4 214 B5R0.1 C[C@@H](N)CO[13CH3] 34a_100000737577_200025704644 [0,2,0,0,0,0|2,0,0]=4 215 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [0,2,0,0,0,0|1,0,1]=4 216 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [0,2,0,0,0,0|1,0,1]=4 217 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [0,2,0,0,0,0|1,0,1]=4 218 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [0,2,0,0,0,0|1,0,1]=4 219 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [0,2,0,0,0,0|1,0,1]=4 220 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,2,0,0,0,0|1,0,0]=3 221 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [0,2,0,0,0,0|1,0,0]=3 222 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [0,2,0,0,0,0|2,0,0]=4 223 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [0,2,0,0,0,0|2,0,0]=4 224 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [0,2,0,0,0,0|2,0,0]=4 225 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [0,2,0,0,0,0|2,0,0]=4 226 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [0,2,0,0,0,0|2,0,0]=4 227 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [0,2,0,0,0,0|2,0,0]=4 228 B5R0.1 [13CH3]SC[N+](=O)[O-] 62a_200025704644_100000761209 [0,2,0,0,0,0|2,0,0]=4 229 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [0,2,0,0,0,0|1,0,1]=4 230 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [0,2,0,0,0,0|1,0,1]=4 231 B5R0.3 C#CC(C)NC 2230a_100000707721_200000210301 [0,2,0,0,0,0|2,0,0]=4 232 B5R0.3 C#CC(C)NC 34a_100000707721_200000210301 [0,2,0,0,0,0|2,0,0]=4 233 B5R0.3 C#CC(C)NC 34a_100102657272_200000035995 [0,2,0,0,0,0|2,0,0]=4 234 B5R0.3 C#CC(C)N[13CH3] 2230a_100000707721_200025704644 [0,2,0,0,0,0|2,0,0]=4 235 B5R0.3 C#CC(C)N[13CH3] 34a_100000707721_200025704644 [0,2,0,0,0,0|2,0,0]=4 236 B5R0.3 C#CC(C)OC 34a_100138415774_200000035995 [0,2,0,0,0,0|2,0,0]=4 237 B5R0.3 C#CC(C)SC 62a_200000035995_200000210301 [0,2,0,0,0,0|2,0,0]=4 238 B5R0.3 C#CC(C)S[13CH3] 62a_200000035995_200025704644 [0,2,0,0,0,0|2,0,0]=4 239 B5R0.3 C#C[C@@H](C)OC 34a_100009815206_200000210301 [0,2,0,0,0,0|2,0,0]=4 240 B5R0.3 C#C[C@@H](C)OC 7a_100009815206_200000210301 [0,2,0,0,0,0|2,0,0]=4 241 B5R0.3 C#C[C@@H](C)O[13CH3] 34a_100009815206_200025704644 [0,2,0,0,0,0|2,0,0]=4 242 B5R0.3 C#C[C@@H](C)O[13CH3] 7a_100009815206_200025704644 [0,2,0,0,0,0|2,0,0]=4 243 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [0,2,0,0,0,0|1,0,1]=4 244 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [0,2,0,0,0,0|1,0,1]=4 245 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [0,2,0,0,0,0|1,0,1]=4 246 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [0,2,0,0,0,0|1,0,1]=4 247 B5R0.3 C=CC(C)OC 34a_100000695699_200000210301 [0,2,0,0,0,0|2,0,0]=4 248 B5R0.3 C=CC(C)O[13CH3] 34a_100000695699_200025704644 [0,2,0,0,0,0|2,0,0]=4 249 B5R0.3 C=CC(C)SC 62a_100011215867_200000210301 [0,2,0,0,0,0|2,0,0]=4 250 B5R0.3 C=CC(C)S[13CH3] 62a_100011215867_200025704644 [0,2,0,0,0,0|2,0,0]=4 251 B5R0.3 CC(C#N)N[13CH3] 2230a_100000737613_200025704644 [0,2,0,0,0,0|2,0,0]=4 252 B5R0.3 CC(C#N)O[13CH3] 34a_100011218135_200025704644 [0,2,0,0,0,0|2,0,0]=4 253 B5R0.3 CC(C#N)S[13CH3] 62a_100000703298_200025704644 [0,2,0,0,0,0|2,0,0]=4 254 B5R0.3 CC(C#N)S[13CH3] 62a_200025704644_100000703298 [0,2,0,0,0,0|2,0,0]=4 255 B5R0.3 CC(CF)O[13CH3] 34a_100016041109_200025704644 [0,2,0,0,0,0|1,0,1]=4 256 B5R0.3 CC(CF)O[13CH3] 7a_100016041109_200025704644 [0,2,0,0,0,0|1,0,1]=4 257 B5R0.3 CC(CN)O[13CH3] 34a_100000210904_200025704644 [0,2,0,0,0,0|1,0,1]=4 258 B5R0.3 CC(CO)S[13CH3] 62a_100012180447_200025704644 [0,2,0,0,0,0|1,0,1]=4 259 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [0,2,0,0,0,0|1,0,0]=3 260 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [0,2,0,0,0,0|1,0,0]=3 261 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [0,2,0,0,0,0|1,0,0]=3 262 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [0,2,0,0,0,0|1,0,0]=3 263 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [0,2,0,0,0,0|1,0,0]=3 264 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [0,2,0,0,0,0|1,0,0]=3 265 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [0,2,0,0,0,0|1,0,0]=3 266 B5R0.3 CCC(C)NC 2230a_100000209981_200000210301 [0,2,0,0,0,0|2,0,0]=4 267 B5R0.3 CCC(C)NC 2230a_106832991635_100000758301 [0,2,0,0,0,0|2,0,0]=4 268 B5R0.3 CCC(C)NC 34a_100102657272_100011215416 [0,2,0,0,0,0|2,0,0]=4 269 B5R0.3 CCC(C)NC 7a_106832991635_100000758301 [0,2,0,0,0,0|2,0,0]=4 270 B5R0.3 CCC(C)N[13CH3] 2230a_100000209981_200025704644 [0,2,0,0,0,0|2,0,0]=4 271 B5R0.3 CCC(C)OC 34a_100138415774_100011215416 [0,2,0,0,0,0|1,0,1]=4 272 B5R0.3 CCC(C)OC 7a_100000210228_200000210301 [0,2,0,0,0,0|1,0,1]=4 273 B5R0.3 CCC(C)O[13CH3] 7a_100000210228_200025704644 [0,2,0,0,0,0|1,0,1]=4 274 B5R0.3 CCC(C)SC 62a_100000758301_200000210301 [0,2,0,0,0,0|1,1,0]=4 275 B5R0.3 CCC(C)SC 62a_200000210301_100000758301 [0,2,0,0,0,0|1,1,0]=4 276 B5R0.3 CCC(C)S[13CH3] 62a_100000758301_200025704644 [0,2,0,0,0,0|1,1,0]=4 277 B5R0.3 CCC(C)S[13CH3] 62a_200025704644_100000758301 [0,2,0,0,0,0|1,1,0]=4 278 B5R0.3 CCN(C)CC 2230a_100000225621_100000210202 [0,2,0,0,0,0|2,0,0]=4 279 B5R0.3 CCN(C)CC 2230a_100000724800_200000210301 [0,2,0,0,0,0|2,0,0]=4 280 B5R0.3 CCN(C)CC 269956a_100000042499_200000210301 [0,2,0,0,0,0|2,0,0]=4 281 B5R0.3 CCN(C)CC 269982a_100000225621_100000204670 [0,2,0,0,0,0|2,0,0]=4 282 B5R0.3 CCN(C)CC 269982a_100000724800_200000210301 [0,2,0,0,0,0|2,0,0]=4 283 B5R0.3 CCN(C)CF 269982a_100000225621_100015361967 [0,2,0,0,0,0|2,0,0]=4 284 B5R0.3 CCN([13CH3])CC 2230a_100000724800_200025704644 [0,2,0,0,0,0|2,0,0]=4 285 B5R0.3 CCN([13CH3])CC 269956a_100000042499_200025704644 [0,2,0,0,0,0|2,0,0]=4 286 B5R0.3 CCN([13CH3])CC 269982a_100000724800_200025704644 [0,2,0,0,0,0|2,0,0]=4 287 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [0,2,0,0,0,0|1,0,0]=3 288 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [0,2,0,0,0,0|1,0,0]=3 289 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [0,2,0,0,0,0|1,0,0]=3 290 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [0,2,0,0,0,0|1,0,0]=3 291 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [0,2,0,0,0,0|1,0,0]=3 292 B5R0.3 CNC(C)C#N 2230a_100000737613_200000210301 [0,2,0,0,0,0|2,0,0]=4 293 B5R0.3 CNC(C)C#N 2230a_106832991635_100000184139 [0,2,0,0,0,0|2,0,0]=4 294 B5R0.3 CNC(C)C#N 7a_106832991635_100000703298 [0,2,0,0,0,0|2,0,0]=4 295 B5R0.3 CNC(C)CO 2230a_106832991635_100012180447 [0,2,0,0,0,0|1,0,1]=4 296 B5R0.3 CNC(C)CO 34a_100102657272_100012180447 [0,2,0,0,0,0|1,0,1]=4 297 B5R0.3 CNC(C)CO 7a_106832991635_100012180447 [0,2,0,0,0,0|1,0,1]=4 298 B5R0.3 CN[C@H](C)CO 2230a_100000737577_200000210301 [0,2,0,0,0,0|1,0,1]=4 299 B5R0.3 COC(C)C#N 34a_100011218135_200000210301 [0,2,0,0,0,0|2,0,0]=4 300 B5R0.3 COC(C)CF 34a_100016041109_200000210301 [0,2,0,0,0,0|1,0,1]=4 301 B5R0.3 COC(C)CF 7a_100016041109_200000210301 [0,2,0,0,0,0|1,0,1]=4 302 B5R0.3 COC(C)CN 34a_100000210904_200000210301 [0,2,0,0,0,0|1,0,1]=4 303 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [0,2,0,0,0,0|1,0,1]=4 304 B5R0.3 COC(C)SC 62a_100009879195_200000210301 [0,2,0,0,0,0|1,0,1]=4 305 B5R0.3 COC(C)SC 62a_200000210301_100009879195 [0,2,0,0,0,0|1,0,1]=4 306 B5R0.3 COC(C)S[13CH3] 62a_100009879195_200025704644 [0,2,0,0,0,0|1,0,1]=4 307 B5R0.3 COC(C)S[13CH3] 62a_200025704644_100009879195 [0,2,0,0,0,0|1,0,1]=4 308 B5R0.3 CSC(C)C#N 62a_100000703298_200000210301 [0,2,0,0,0,0|2,0,0]=4 309 B5R0.3 CSC(C)C#N 62a_200000210301_100000703298 [0,2,0,0,0,0|2,0,0]=4 310 B5R0.3 CSC(C)CO 62a_100012180447_200000210301 [0,2,0,0,0,0|1,0,1]=4 311 B5R0.3 CS[C@H](C)CO 62a_100016084084_200000210301 [0,2,0,0,0,0|1,0,1]=4 312 B5R0.3 CS[C@H](C)CO 62a_200000210301_100016084084 [0,2,0,0,0,0|1,0,1]=4 313 B5R0.3 C[C@H](CO)N[13CH3] 2230a_100000737577_200025704644 [0,2,0,0,0,0|1,0,1]=4 314 B5R0.3 C[C@H](CO)S[13CH3] 62a_100016084084_200025704644 [0,2,0,0,0,0|1,0,1]=4 315 B5R0.3 C[C@H](CO)S[13CH3] 62a_200025704644_100016084084 [0,2,0,0,0,0|1,0,1]=4 316 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [0,2,0,0,0,0|1,0,0]=3 317 B5R0.4 CC(C)(C)N[13CH3] 2230a_100000715429_200025704644 [0,2,0,0,0,0|2,0,0]=4 318 B5R0.4 CC(C)(C)O[13CH3] 34a_100015890283_200025704644 [0,2,0,0,0,0|1,0,1]=4 319 B5R0.4 CC(C)(C)O[13CH3] 7a_100015890283_200025704644 [0,2,0,0,0,0|1,0,1]=4 320 B5R0.4 CC(C)(C)S[13CH3] 62a_100000211941_200025704644 [0,2,0,0,0,0|1,1,0]=4 321 B5R0.4 CC(C)(C)S[13CH3] 62a_200025704644_100000211941 [0,2,0,0,0,0|1,1,0]=4 322 B5R0.4 CNC(C)(C)C 2230a_100000715429_200000210301 [0,2,0,0,0,0|2,0,0]=4 323 B5R0.4 CNC(C)(C)C 34a_100102657272_100000210625 [0,2,0,0,0,0|2,0,0]=4 324 B5R0.4 CNS(=O)(=O)C 40a_100102657272_100000738038 [0,2,0,0,0,0|0,0,1]=3 325 B5R0.4 COC(C)(C)C 34a_100015890283_200000210301 [0,2,0,0,0,0|1,0,1]=4 326 B5R0.4 COC(C)(C)C 34a_100138415774_100000210625 [0,2,0,0,0,0|1,0,1]=4 327 B5R0.4 COC(C)(C)C 7a_100015890283_200000210301 [0,2,0,0,0,0|1,0,1]=4 328 B5R0.4 CSC(C)(C)C 62a_100000211941_200000210301 [0,2,0,0,0,0|1,1,0]=4 329 B5R0.4 CSC(C)(C)C 62a_200000210301_100000211941 [0,2,0,0,0,0|1,1,0]=4 330 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,2,0,0,0,0|1,0,0]=3 331 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,2,0,0,0,0|1,0,0]=3 332 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,2,0,0,0,0|1,0,0]=3 333 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,2,0,0,0,0|1,0,0]=3 334 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,2,0,0,0,0|1,0,0]=3 335 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,2,0,0,0,0|1,0,0]=3 336 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,2,0,0,0,0|1,0,0]=3 337 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,2,0,0,0,0|1,0,0]=3 338 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,2,0,0,0,0|1,0,0]=3 339 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,2,0,0,0,0|1,0,0]=3 340 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,2,0,0,0,0|1,0,0]=3 341 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,2,0,0,0,0|1,0,0]=3 342 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,2,0,0,0,0|1,0,0]=3 343 B5R0.5 CC(C)N(C)C 2230a_100102631434_100000210206 [0,2,0,0,0,0|2,0,0]=4 344 B5R0.5 CC(C)N(C)C 269982a_100102631434_100000210206 [0,2,0,0,0,0|2,0,0]=4 345 B5R0.5 CC(C)N(C)C 269982a_200000211004_200000210301 [0,2,0,0,0,0|2,0,0]=4 346 B5R0.5 CC(C)N(C)[13CH3] 269982a_200000211004_200025704644 [0,2,0,0,0,0|2,0,0]=4 347 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,2,0,0,0,0|1,0,0]=3 348 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,2,0,0,0,0|1,0,0]=3 349 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,2,0,0,0,0|1,0,0]=3 350 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,2,0,0,0,0|1,0,0]=3 351 B5R1.2 CN1CCC1 269982a_100000754969_200000210301 [0,1,0,1,0,0|2,0,0]=4 352 B5R1.2 [13CH3]N1CCC1 269982a_100000754969_200025704644 [0,1,0,1,0,0|2,0,0]=4 353 B5R1.3 CNC1CC1 34a_100000212008_200000210301 [0,1,0,1,0,0|2,0,0]=4 354 B5R1.3 CNC1CC1 34a_100102657272_100000211595 [0,1,0,1,0,0|2,0,0]=4 355 B5R1.3 COC1CC1 34a_100138415774_100000211595 [0,1,0,1,0,0|1,0,1]=4 356 B5R1.3 CSC1CC1 62a_200000210301_100000211595 [0,1,0,1,0,0|1,1,0]=4 357 B5R1.3 [13CH3]NC1CC1 34a_100000212008_200025704644 [0,1,0,1,0,0|2,0,0]=4 358 B5R1.3 [13CH3]SC1CC1 62a_200025704644_100000211595 [0,1,0,1,0,0|1,1,0]=4