0 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 C=C(C)CNC 2230a_106832991635_100000748629 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 C=C(C)CNC 34a_100102657272_100000748629 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.1 C=C(C)CNC 7a_106832991635_100000748629 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.1 C=C(C)CSC 62a_100000748629_200000210301 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 C=C(C)CSC 62a_200000210301_100000211660 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.1 C=C(C)CS[13CH3] 62a_100000748629_200025704644 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.1 C=C(C)CS[13CH3] 62a_200025704644_100000211660 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.1 C=C(F)CNC 2230a_106832991635_100009893438 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.1 C=C(F)CNC 34a_100102657272_100009893438 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.1 C=C(F)CNC 7a_106832991635_100000042424 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.1 C=C(F)CSC 62a_100000042424_200000210301 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.1 C=C(F)CSC 62a_200000210301_100000042424 [0,0,0,0,0,0|4,0,0]=4 21 B5R0.1 C=C(F)CS[13CH3] 62a_100000042424_200025704644 [0,0,0,0,0,0|4,0,0]=4 22 B5R0.1 C=C(F)CS[13CH3] 62a_200025704644_100000042424 [0,0,0,0,0,0|4,0,0]=4 23 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [0,0,0,0,0,0|2,0,1]=3 24 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [0,0,0,0,0,0|2,0,1]=3 25 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [0,0,0,0,0,0|2,0,1]=3 26 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [0,0,0,0,0,0|2,0,2]=4 27 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [0,0,0,0,0,0|2,0,2]=4 28 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [0,0,0,0,0,0|2,0,2]=4 29 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [0,0,0,0,0,0|2,0,2]=4 30 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [0,0,0,0,0,0|2,0,2]=4 31 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [0,0,0,0,0,0|2,0,1]=3 32 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [0,0,0,0,0,0|2,0,1]=3 33 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [0,0,0,0,0,0|2,0,0]=2 34 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [0,0,0,0,0,0|1,0,0]=1 35 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [0,0,0,0,0,0|1,0,0]=1 36 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [0,0,0,0,0,0|3,0,0]=3 37 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [0,0,0,0,0,0|3,0,1]=4 38 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [0,0,0,0,0,0|3,0,1]=4 39 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [0,0,0,0,0,0|3,0,1]=4 40 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [0,0,0,0,0,0|3,0,1]=4 41 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [0,0,0,0,0,0|2,0,2]=4 42 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [0,0,0,0,0,0|2,0,2]=4 43 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [0,0,0,0,0,0|2,0,0]=2 44 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [0,0,0,0,0,0|2,0,0]=2 45 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [0,0,0,0,0,0|2,0,0]=2 46 B5R0.1 CCCN(C)C 2230a_100000747261_200000210301 [0,0,0,0,0,0|4,0,0]=4 47 B5R0.1 CCCN(C)C 2230a_100102631434_100000210303 [0,0,0,0,0,0|4,0,0]=4 48 B5R0.1 CCCN(C)C 269982a_100000747261_200000210301 [0,0,0,0,0,0|4,0,0]=4 49 B5R0.1 CCCN(C)C 269982a_100102631434_100000210303 [0,0,0,0,0,0|4,0,0]=4 50 B5R0.1 CCCN(C)[13CH3] 2230a_100000747261_200025704644 [0,0,0,0,0,0|4,0,0]=4 51 B5R0.1 CCCN(C)[13CH3] 269982a_100000747261_200025704644 [0,0,0,0,0,0|4,0,0]=4 52 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [0,0,0,0,0,0|3,0,0]=3 53 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [0,0,0,0,0,0|3,0,0]=3 54 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [0,0,0,0,0,0|3,0,0]=3 55 B5R0.1 CN(C)CCF 2230a_100102631434_100011217306 [0,0,0,0,0,0|4,0,0]=4 56 B5R0.1 CN(C)CCF 269982a_100102631434_100011217306 [0,0,0,0,0,0|4,0,0]=4 57 B5R0.1 CN(C)CCO 2230a_100000210263_200000210301 [0,0,0,0,0,0|3,0,0]=3 58 B5R0.1 CN(C)CCO 2230a_100102631434_100000211926 [0,0,0,0,0,0|3,0,0]=3 59 B5R0.1 CN(C)CCO 269982a_100000210263_200000210301 [0,0,0,0,0,0|3,0,0]=3 60 B5R0.1 CN(C)CCO 269982a_100102631434_100000211926 [0,0,0,0,0,0|3,0,0]=3 61 B5R0.1 CN([13CH3])CCO 2230a_100000210263_200025704644 [0,0,0,0,0,0|3,0,0]=3 62 B5R0.1 CN([13CH3])CCO 269982a_100000210263_200025704644 [0,0,0,0,0,0|3,0,0]=3 63 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [0,0,0,0,0,0|3,0,0]=3 64 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [0,0,0,0,0,0|3,0,0]=3 65 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [0,0,0,0,0,0|3,0,0]=3 66 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [0,0,0,0,0,0|3,0,0]=3 67 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [0,0,0,0,0,0|2,0,0]=2 68 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [0,0,0,0,0,0|2,0,1]=3 69 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [0,0,0,0,0,0|3,0,1]=4 70 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [0,0,0,0,0,0|3,0,1]=4 71 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [0,0,0,0,0,0|3,0,1]=4 72 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [0,0,0,0,0,0|3,0,1]=4 73 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [0,0,0,0,0,0|3,0,1]=4 74 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [0,0,0,0,0,0|3,0,1]=4 75 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [0,0,0,0,0,0|3,0,1]=4 76 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [0,0,0,0,0,0|3,0,1]=4 77 B5R0.1 CNC[N+](=O)[O-] 34a_100102657272_100000761209 [0,0,0,0,0,0|3,0,1]=4 78 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [0,0,0,0,0,0|4,0,0]=4 79 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [0,0,0,0,0,0|3,0,0]=3 80 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [0,0,0,0,0,0|3,0,0]=3 81 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [0,0,0,0,0,0|3,0,0]=3 82 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [0,0,0,0,0,0|3,0,0]=3 83 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [0,0,0,0,0,0|2,0,1]=3 84 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [0,0,0,0,0,0|3,0,1]=4 85 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [0,0,0,0,0,0|3,0,1]=4 86 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [0,0,0,0,0,0|3,0,1]=4 87 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [0,0,0,0,0,0|3,0,0]=3 88 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [0,0,0,0,0,0|3,0,0]=3 89 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [0,0,0,0,0,0|3,0,0]=3 90 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [0,0,0,0,0,0|3,0,0]=3 91 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [0,0,0,0,0,0|2,0,1]=3 92 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [0,0,0,0,0,0|2,0,1]=3 93 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [0,0,0,0,0,0|3,0,1]=4 94 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [0,0,0,0,0,0|3,0,1]=4 95 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [0,0,0,0,0,0|3,0,1]=4 96 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [0,0,0,0,0,0|3,0,1]=4 97 B5R0.1 CSC[N+](=O)[O-] 62a_200000210301_100000761209 [0,0,0,0,0,0|3,0,1]=4 98 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [0,0,0,0,0,0|3,0,1]=4 99 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [0,0,0,0,0,0|3,0,1]=4 100 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [0,0,0,0,0,0|2,0,2]=4 101 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [0,0,0,0,0,0|2,0,2]=4 102 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [0,0,0,0,0,0|2,0,2]=4 103 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [0,0,0,0,0,0|2,0,1]=3 104 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [0,0,0,0,0,0|1,0,0]=1 105 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [0,0,0,0,0,0|3,0,0]=3 106 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [0,0,0,0,0,0|2,0,0]=2 107 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [0,0,0,0,0,0|3,0,0]=3 108 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [0,0,0,0,0,0|3,0,0]=3 109 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [0,0,0,0,0,0|2,0,1]=3 110 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [0,0,0,0,0,0|2,0,1]=3 111 B5R0.1 [13CH3]SC[N+](=O)[O-] 62a_200025704644_100000761209 [0,0,0,0,0,0|3,0,1]=4 112 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [1,0,0,0,0,0|1,0,2]=4 113 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [1,0,0,0,0,0|1,0,2]=4 114 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [1,0,0,0,0,0|1,0,2]=4 115 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [1,0,0,0,0,0|1,0,2]=4 116 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [1,0,0,0,0,0|2,0,0]=3 117 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [1,0,0,0,0,0|1,0,0]=2 118 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [1,0,0,0,0,0|1,0,0]=2 119 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [1,0,0,0,0,0|1,0,0]=2 120 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [1,0,0,0,0,0|1,0,0]=2 121 B4R0.1 CCN(C)C 2230a_100000225621_200000210301 [1,0,0,0,0,0|3,0,0]=4 122 B4R0.1 CCN(C)C 2230a_100102631434_100000210202 [1,0,0,0,0,0|3,0,0]=4 123 B4R0.1 CCN(C)C 269982a_100000225621_200000210301 [1,0,0,0,0,0|3,0,0]=4 124 B4R0.1 CCN(C)C 269982a_100102631434_100000204670 [1,0,0,0,0,0|3,0,0]=4 125 B4R0.1 CCN(C)[13CH3] 2230a_100000225621_200025704644 [1,0,0,0,0,0|3,0,0]=4 126 B4R0.1 CCN(C)[13CH3] 269982a_100000225621_200025704644 [1,0,0,0,0,0|3,0,0]=4 127 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [1,0,0,0,0,0|2,0,0]=3 128 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [1,0,0,0,0,0|2,0,0]=3 129 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [1,0,0,0,0,0|2,0,0]=3 130 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [1,0,0,0,0,0|2,0,0]=3 131 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [1,0,0,0,0,0|1,0,0]=2 132 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [1,0,0,0,0,0|3,0,0]=4 133 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [1,0,0,0,0,0|3,0,0]=4 134 B4R0.2 C=CCNC 34a_100102657272_100015514636 [1,0,0,0,0,0|3,0,0]=4 135 B4R0.2 C=CCNC 7a_106832991635_100015514636 [1,0,0,0,0,0|3,0,0]=4 136 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [1,0,0,0,0,0|3,0,0]=4 137 B4R0.2 C=CCOC 34a_100138415774_100015514636 [1,0,0,0,0,0|3,0,0]=4 138 B4R0.2 C=CCOC 34a_200000210373_200000210301 [1,0,0,0,0,0|3,0,0]=4 139 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [1,0,0,0,0,0|3,0,0]=4 140 B4R0.2 C=CCSC 62a_100000210623_200000210301 [1,0,0,0,0,0|3,0,0]=4 141 B4R0.2 C=CCSC 62a_200000210301_100000210623 [1,0,0,0,0,0|3,0,0]=4 142 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [1,0,0,0,0,0|3,0,0]=4 143 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [1,0,0,0,0,0|3,0,0]=4 144 B4R0.2 CCCNC 2230a_106832991635_100000210303 [1,0,0,0,0,0|3,0,0]=4 145 B4R0.2 CCCNC 34a_100102657272_100000210303 [1,0,0,0,0,0|3,0,0]=4 146 B4R0.2 CCCNC 7a_106832991635_100000210303 [1,0,0,0,0,0|3,0,0]=4 147 B4R0.2 CCCOC 34a_100000210258_200000210301 [1,0,0,0,0,0|3,0,0]=4 148 B4R0.2 CCCOC 34a_100138415774_100000210303 [1,0,0,0,0,0|3,0,0]=4 149 B4R0.2 CCCO[13CH3] 34a_100000210258_200025704644 [1,0,0,0,0,0|3,0,0]=4 150 B4R0.2 CCCSC 62a_100000210303_200000210301 [1,0,0,0,0,0|3,0,0]=4 151 B4R0.2 CCCSC 62a_200000210301_100000210303 [1,0,0,0,0,0|3,0,0]=4 152 B4R0.2 CCCS[13CH3] 62a_100000210303_200025704644 [1,0,0,0,0,0|3,0,0]=4 153 B4R0.2 CCCS[13CH3] 62a_200025704644_100000210303 [1,0,0,0,0,0|3,0,0]=4 154 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [1,0,0,0,0,0|2,0,0]=3 155 B4R0.2 CNCC=O 34a_100102657272_200009817547 [1,0,0,0,0,0|2,0,0]=3 156 B4R0.2 CNCC=O 7a_106832991635_200015260668 [1,0,0,0,0,0|2,0,0]=3 157 B4R0.2 CNCCF 2230a_106832991635_100011217306 [1,0,0,0,0,0|3,0,0]=4 158 B4R0.2 CNCCF 34a_100000724931_200000210301 [1,0,0,0,0,0|3,0,0]=4 159 B4R0.2 CNCCF 34a_100102657272_100011217306 [1,0,0,0,0,0|3,0,0]=4 160 B4R0.2 CNCCF 7a_106832991635_100011217306 [1,0,0,0,0,0|3,0,0]=4 161 B4R0.2 CNCCO 2230a_100016997473_200000210301 [1,0,0,0,0,0|2,0,0]=3 162 B4R0.2 CNCCO 2230a_106832991635_100000211926 [1,0,0,0,0,0|2,0,0]=3 163 B4R0.2 CNCCO 34a_100016990907_200000210301 [1,0,0,0,0,0|2,0,0]=3 164 B4R0.2 CNCCO 34a_100102657272_100000211926 [1,0,0,0,0,0|2,0,0]=3 165 B4R0.2 CNCCO 7a_106832991635_100000211926 [1,0,0,0,0,0|2,0,0]=3 166 B4R0.2 COCC=O 34a_100138415774_200009817547 [1,0,0,0,0,0|2,0,0]=3 167 B4R0.2 COCCBr 34a_100000211926_200000210301 [1,0,0,0,0,0|3,0,0]=4 168 B4R0.2 COCCF 34a_100138415774_100011217306 [1,0,0,0,0,0|3,0,0]=4 169 B4R0.2 COCCN 34a_100000210304_200000210301 [1,0,0,0,0,0|3,0,0]=4 170 B4R0.2 COCCO 34a_100138415774_100000211926 [1,0,0,0,0,0|2,0,0]=3 171 B4R0.2 CSCC=O 62a_200000210301_200015260668 [1,0,0,0,0,0|2,0,0]=3 172 B4R0.2 CSCC=O 62a_200015260668_200000210301 [1,0,0,0,0,0|2,0,0]=3 173 B4R0.2 CSCCF 62a_100011217306_200000210301 [1,0,0,0,0,0|3,0,0]=4 174 B4R0.2 CSCCF 62a_200000210301_100011217306 [1,0,0,0,0,0|3,0,0]=4 175 B4R0.2 CSCCO 62a_100000211926_200000210301 [1,0,0,0,0,0|2,0,0]=3 176 B4R0.2 CSCCO 62a_200000210301_100000211926 [1,0,0,0,0,0|2,0,0]=3 177 B4R0.2 [13CH3]NCCF 34a_100000724931_200025704644 [1,0,0,0,0,0|3,0,0]=4 178 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [1,0,0,0,0,0|2,0,0]=3 179 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [1,0,0,0,0,0|2,0,0]=3 180 B4R0.2 [13CH3]OCCBr 34a_100000211926_200025704644 [1,0,0,0,0,0|3,0,0]=4 181 B4R0.2 [13CH3]OCCN 34a_100000210304_200025704644 [1,0,0,0,0,0|3,0,0]=4 182 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [1,0,0,0,0,0|2,0,0]=3 183 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [1,0,0,0,0,0|2,0,0]=3 184 B4R0.2 [13CH3]SCCF 62a_100011217306_200025704644 [1,0,0,0,0,0|3,0,0]=4 185 B4R0.2 [13CH3]SCCF 62a_200025704644_100011217306 [1,0,0,0,0,0|3,0,0]=4 186 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [1,0,0,0,0,0|2,0,0]=3 187 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [1,0,0,0,0,0|2,0,0]=3 188 B6R0.1 C#CC(=O)CC#N 1458a_100000211873_100011214920 [0,1,0,0,0,0|2,0,1]=4 189 B6R0.1 C#CC(=O)CC=C 1458a_100000211873_100000210623 [0,1,0,0,0,0|2,0,1]=4 190 B6R0.1 C#CC(=O)CCC 1458a_100000211873_100000210303 [0,1,0,0,0,0|2,0,0]=3 191 B6R0.1 C#CC(=O)CCF 1458a_100000211873_100011217306 [0,1,0,0,0,0|2,0,0]=3 192 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [0,1,0,0,0,0|1,0,0]=2 193 B6R0.1 C#CCC(=O)C#C 1458a_100000211873_100000184674 [0,1,0,0,0,0|2,0,1]=4 194 B6R0.1 C#CCC(=O)C=C 1458a_100000185746_100000184674 [0,1,0,0,0,0|2,0,1]=4 195 B6R0.1 C#CCC(=O)CC 1458a_100000210414_100000184674 [0,1,0,0,0,0|2,0,1]=4 196 B6R0.1 C#CCC(=O)CC 1458a_100011220946_100000210202 [0,1,0,0,0,0|2,0,1]=4 197 B6R0.1 C#CCC(=O)CF 1458a_100011220946_100015361967 [0,1,0,0,0,0|2,0,1]=4 198 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [0,1,0,0,0,0|1,0,1]=3 199 B6R0.1 C#CCC(=O)NC 1626a_100102657272_100011220946 [0,1,0,0,0,0|2,0,1]=4 200 B6R0.1 C#CCC(=O)NC 527a_100102657272_100011220946 [0,1,0,0,0,0|2,0,1]=4 201 B6R0.1 C=CC(=O)CC#N 1458a_100000185746_100011214920 [0,1,0,0,0,0|2,0,1]=4 202 B6R0.1 C=CC(=O)CCC 1458a_100000185746_100000210303 [0,1,0,0,0,0|2,0,0]=3 203 B6R0.1 C=CC(=O)CCF 1458a_100000185746_100011217306 [0,1,0,0,0,0|2,0,0]=3 204 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [0,1,0,0,0,0|1,0,0]=2 205 B6R0.1 C=CC(=O)NCC 240690a_100015525214_200121576911 [0,1,0,0,0,0|3,0,0]=4 206 B6R0.1 C=CCC(=O)C=C 1458a_100000185746_100000210623 [0,1,0,0,0,0|2,0,1]=4 207 B6R0.1 C=CCC(=O)CC 1458a_100000210193_100000210202 [0,1,0,0,0,0|2,0,1]=4 208 B6R0.1 C=CCC(=O)CC 1458a_100000210414_100000210623 [0,1,0,0,0,0|2,0,1]=4 209 B6R0.1 C=CCC(=O)CF 1458a_100000210193_100015361967 [0,1,0,0,0,0|2,0,1]=4 210 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [0,1,0,0,0,0|1,0,1]=3 211 B6R0.1 C=CCC(=O)NC 11a_106832991635_100000210193 [0,1,0,0,0,0|2,0,1]=4 212 B6R0.1 C=CCC(=O)NC 1626a_100102657272_100000210193 [0,1,0,0,0,0|2,0,1]=4 213 B6R0.1 C=CCC(=O)NC 240690a_100102657272_100000210193 [0,1,0,0,0,0|2,0,1]=4 214 B6R0.1 C=CCC(=O)NC 527a_100102657272_100000210193 [0,1,0,0,0,0|2,0,1]=4 215 B6R0.1 CC(CCBr)O[13CH3] 34a_100012276601_200025704644 [0,1,0,0,0,0|2,0,1]=4 216 B6R0.1 CC(CCO)S[13CH3] 62a_100009893172_200025704644 [0,1,0,0,0,0|1,1,1]=4 217 B6R0.1 CC(CCO)S[13CH3] 62a_200025704644_100009893172 [0,1,0,0,0,0|1,1,1]=4 218 B6R0.1 CCC(=O)CC#N 1458a_100000210414_100011214920 [0,1,0,0,0,0|2,0,1]=4 219 B6R0.1 CCC(=O)CC#N 1458a_100051588842_100000210202 [0,1,0,0,0,0|2,0,1]=4 220 B6R0.1 CCC(=O)CCF 1458a_100000210414_100011217306 [0,1,0,0,0,0|2,0,0]=3 221 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [0,1,0,0,0,0|1,0,0]=2 222 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [0,1,0,0,0,0|1,0,0]=2 223 B6R0.1 CCC(=O)CNC 7a_106832991635_100000747405 [0,1,0,0,0,0|3,0,0]=4 224 B6R0.1 CCC(=O)COC 1458a_100000210968_100000210202 [0,1,0,0,0,0|3,0,0]=4 225 B6R0.1 CCC(=O)COC 34a_100000725409_200000210301 [0,1,0,0,0,0|3,0,0]=4 226 B6R0.1 CCC(=O)CO[13CH3] 34a_100000725409_200025704644 [0,1,0,0,0,0|3,0,0]=4 227 B6R0.1 CCC(=O)CSC 1458a_100000184570_100000210202 [0,1,0,0,0,0|3,0,0]=4 228 B6R0.1 CCC(=O)CSC 62a_100000747405_200000210301 [0,1,0,0,0,0|3,0,0]=4 229 B6R0.1 CCC(=O)CSC 62a_200000210301_100000747405 [0,1,0,0,0,0|3,0,0]=4 230 B6R0.1 CCC(=O)CS[13CH3] 62a_100000747405_200025704644 [0,1,0,0,0,0|3,0,0]=4 231 B6R0.1 CCC(=O)CS[13CH3] 62a_200025704644_100000747405 [0,1,0,0,0,0|3,0,0]=4 232 B6R0.1 CCCC(=O)CC 1458a_100000210414_100000210303 [0,1,0,0,0,0|2,0,0]=3 233 B6R0.1 CCCC(=O)CC 1458a_100000211992_100000210202 [0,1,0,0,0,0|2,0,0]=3 234 B6R0.1 CCCC(=O)CF 1458a_100000211992_100015361967 [0,1,0,0,0,0|2,0,0]=3 235 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [0,1,0,0,0,0|1,0,0]=2 236 B6R0.1 CCCC(=O)NC 11a_106832991635_100000211992 [0,1,0,0,0,0|2,0,0]=3 237 B6R0.1 CCCC(=O)NC 1626a_100102657272_100000211992 [0,1,0,0,0,0|2,0,0]=3 238 B6R0.1 CCCC(=O)NC 240690a_100102657272_100000211992 [0,1,0,0,0,0|2,0,0]=3 239 B6R0.1 CCCC(=O)NC 527a_100102657272_100000211992 [0,1,0,0,0,0|2,0,0]=3 240 B6R0.1 CCCC(C)OC 34a_100000764384_200000210301 [0,1,0,0,0,0|2,0,1]=4 241 B6R0.1 CCCC(C)OC 34a_100138415774_100000766640 [0,1,0,0,0,0|2,0,1]=4 242 B6R0.1 CCCC(C)OC 7a_100000764384_200000210301 [0,1,0,0,0,0|2,0,1]=4 243 B6R0.1 CCCC(C)O[13CH3] 34a_100000764384_200025704644 [0,1,0,0,0,0|2,0,1]=4 244 B6R0.1 CCCC(C)O[13CH3] 7a_100000764384_200025704644 [0,1,0,0,0,0|2,0,1]=4 245 B6R0.1 CCN(C)CCO 2230a_100000210263_100000210202 [0,1,0,0,0,0|3,0,0]=4 246 B6R0.1 CCN(C)CCO 2230a_100000210973_200000210301 [0,1,0,0,0,0|3,0,0]=4 247 B6R0.1 CCN(C)CCO 2230a_100000225621_100000211926 [0,1,0,0,0,0|3,0,0]=4 248 B6R0.1 CCN(C)CCO 269982a_100000210263_100000204670 [0,1,0,0,0,0|3,0,0]=4 249 B6R0.1 CCN(C)CCO 269982a_100000210973_200000210301 [0,1,0,0,0,0|3,0,0]=4 250 B6R0.1 CCN(C)CCO 269982a_100000225621_100000211926 [0,1,0,0,0,0|3,0,0]=4 251 B6R0.1 CCN([13CH3])CCO 2230a_100000210973_200025704644 [0,1,0,0,0,0|3,0,0]=4 252 B6R0.1 CCN([13CH3])CCO 269982a_100000210973_200025704644 [0,1,0,0,0,0|3,0,0]=4 253 B6R0.1 CCNC(=O)CC 11a_100015525214_100000210414 [0,1,0,0,0,0|3,0,0]=4 254 B6R0.1 CCNC(=O)CC 240690a_100015525214_100000210414 [0,1,0,0,0,0|3,0,0]=4 255 B6R0.1 CCNC(=O)CC 527a_100015525214_100000210414 [0,1,0,0,0,0|3,0,0]=4 256 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [0,1,0,0,0,0|2,0,0]=3 257 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [0,1,0,0,0,0|2,0,0]=3 258 B6R0.1 CCNC(=O)NC 2708a_100015525214_106832991635 [0,1,0,0,0,0|3,0,0]=4 259 B6R0.1 CCNC(=O)NC 2708a_100102657272_100015525214 [0,1,0,0,0,0|3,0,0]=4 260 B6R0.1 CCNC(=O)NC 273464a_100015525214_100102657272 [0,1,0,0,0,0|3,0,0]=4 261 B6R0.1 CCNC(=O)NC 273464a_100102657272_100015525214 [0,1,0,0,0,0|3,0,0]=4 262 B6R0.1 CCNC(=O)NC 512a_100015525214_100102657272 [0,1,0,0,0,0|3,0,0]=4 263 B6R0.1 CCNC(=O)NC 512a_106832991638_100015525214 [0,1,0,0,0,0|3,0,0]=4 264 B6R0.1 CN(CF)CCO 269982a_100000210263_100015361967 [0,1,0,0,0,0|3,0,0]=4 265 B6R0.1 CNC(=O)CC#N 1626a_100102657272_100051588842 [0,1,0,0,0,0|2,0,1]=4 266 B6R0.1 CNC(=O)CC#N 240690a_100102657272_100051588842 [0,1,0,0,0,0|2,0,1]=4 267 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [0,1,0,0,0,0|1,0,0]=2 268 B6R0.1 CNC(=O)CN[13CH3] 2230a_100000693194_200025704644 [0,1,0,0,0,0|3,0,0]=4 269 B6R0.1 CNC(=O)COC 11a_106832991635_100000210968 [0,1,0,0,0,0|3,0,0]=4 270 B6R0.1 CNC(=O)COC 1626a_100102657272_100000210968 [0,1,0,0,0,0|3,0,0]=4 271 B6R0.1 CNC(=O)COC 240690a_100102657272_100000210968 [0,1,0,0,0,0|3,0,0]=4 272 B6R0.1 CNC(=O)COC 34a_100000750040_200000210301 [0,1,0,0,0,0|3,0,0]=4 273 B6R0.1 CNC(=O)COC 34a_100138415774_100000183359 [0,1,0,0,0,0|3,0,0]=4 274 B6R0.1 CNC(=O)COC 527a_100102657272_100000210968 [0,1,0,0,0,0|3,0,0]=4 275 B6R0.1 CNC(=O)CO[13CH3] 34a_100000750040_200025704644 [0,1,0,0,0,0|3,0,0]=4 276 B6R0.1 CNC(=O)CSC 11a_106832991635_100000184570 [0,1,0,0,0,0|3,0,0]=4 277 B6R0.1 CNC(=O)CSC 1626a_100102657272_100000184570 [0,1,0,0,0,0|3,0,0]=4 278 B6R0.1 CNC(=O)CSC 240690a_100102657272_100000184570 [0,1,0,0,0,0|3,0,0]=4 279 B6R0.1 CNC(=O)CSC 527a_100102657272_100000184570 [0,1,0,0,0,0|3,0,0]=4 280 B6R0.1 CNC(=O)CSC 62a_100000183359_200000210301 [0,1,0,0,0,0|3,0,0]=4 281 B6R0.1 CNC(=O)CSC 62a_200000210301_100000183359 [0,1,0,0,0,0|3,0,0]=4 282 B6R0.1 CNC(=O)CS[13CH3] 62a_100000183359_200025704644 [0,1,0,0,0,0|3,0,0]=4 283 B6R0.1 CNC(=O)CS[13CH3] 62a_200025704644_100000183359 [0,1,0,0,0,0|3,0,0]=4 284 B6R0.1 CNC(C)CCO 2230a_106832991635_100009893172 [0,1,0,0,0,0|2,0,1]=4 285 B6R0.1 CNC(C)CCO 34a_100102657272_100009893172 [0,1,0,0,0,0|2,0,1]=4 286 B6R0.1 CNC(C)CCO 7a_106832991635_100009893172 [0,1,0,0,0,0|2,0,1]=4 287 B6R0.1 CNCC(=O)NC 2230a_100000693194_200000210301 [0,1,0,0,0,0|3,0,0]=4 288 B6R0.1 CNCC(=O)NC 2230a_106832991635_100000183359 [0,1,0,0,0,0|3,0,0]=4 289 B6R0.1 CNCC(=O)NC 34a_100102657272_100000183359 [0,1,0,0,0,0|3,0,0]=4 290 B6R0.1 CNCC(=O)NC 7a_106832991635_100000183359 [0,1,0,0,0,0|3,0,0]=4 291 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [0,1,0,0,0,0|2,0,0]=3 292 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [0,1,0,0,0,0|2,0,0]=3 293 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [0,1,0,0,0,0|2,0,0]=3 294 B6R0.1 CNNC(=O)CO 22a_100016993582_100000210174 [0,1,0,0,0,0|3,0,0]=4 295 B6R0.1 CN[C@H](C)CCO 2230a_100000706166_200000210301 [0,1,0,0,0,0|2,0,1]=4 296 B6R0.1 CN[C@H](C)CCO 34a_100000706166_200000210301 [0,1,0,0,0,0|2,0,1]=4 297 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [0,1,0,0,0,0|2,0,0]=3 298 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [0,1,0,0,0,0|2,0,0]=3 299 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [0,1,0,0,0,0|2,0,0]=3 300 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [0,1,0,0,0,0|2,0,0]=3 301 B6R0.1 COC(C)CCBr 34a_100012276601_200000210301 [0,1,0,0,0,0|2,0,1]=4 302 B6R0.1 COC(C)CCO 34a_100138415774_100009893172 [0,1,0,0,0,0|1,0,1]=3 303 B6R0.1 COCC(=O)CF 1458a_100000210968_100015361967 [0,1,0,0,0,0|3,0,0]=4 304 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [0,1,0,0,0,0|2,0,0]=3 305 B6R0.1 CSC(C)CCO 62a_100009893172_200000210301 [0,1,0,0,0,0|1,1,1]=4 306 B6R0.1 CSC(C)CCO 62a_200000210301_100009893172 [0,1,0,0,0,0|1,1,1]=4 307 B6R0.1 CSCC(=O)CF 1458a_100000184570_100015361967 [0,1,0,0,0,0|3,0,0]=4 308 B6R0.1 C[C@H](CCO)N[13CH3] 2230a_100000706166_200025704644 [0,1,0,0,0,0|2,0,1]=4 309 B6R0.1 C[C@H](CCO)N[13CH3] 34a_100000706166_200025704644 [0,1,0,0,0,0|2,0,1]=4 310 B6R0.1 N#CCC(=O)CF 1458a_100051588842_100015361967 [0,1,0,0,0,0|2,0,1]=4 311 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [0,1,0,0,0,0|1,0,1]=3 312 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [0,1,0,0,0,0|1,0,0]=2 313 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [0,1,0,0,0,0|1,0,0]=2 314 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [0,1,0,0,0,0|0,0,0]=1 315 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,1,0,0,0,0|2,0,1]=4 316 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,1,0,0,0,0|2,0,1]=4 317 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,1,0,0,0,0|1,0,2]=4 318 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,1,0,0,0,0|1,0,2]=4 319 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,1,0,0,0,0|0,0,3]=4 320 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [0,1,0,0,0,0|2,0,0]=3 321 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [0,1,0,0,0,0|2,0,0]=3 322 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,1,0,0,0,0|1,0,0]=2 323 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [0,1,0,0,0,0|2,0,0]=3 324 B6R0.2 CC(=O)CN(C)C 1458a_100000750896_200000210301 [0,1,0,0,0,0|3,0,0]=4 325 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,1,0,0,0,0|1,0,0]=2 326 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,1,0,0,0,0|2,0,1]=4 327 B6R0.2 CC(=O)C[S+](C)C 1458a_200159257847_200000210301 [0,1,0,0,0,0|3,0,0]=4 328 B6R0.2 CC(=O)NC(C)C 11a_100138425928_100015343762 [0,1,0,0,0,0|3,0,0]=4 329 B6R0.2 CC(=O)NC(C)C 1626a_100138425928_100015343762 [0,1,0,0,0,0|3,0,0]=4 330 B6R0.2 CC(=O)NC(C)C 240690a_100138425928_100015343762 [0,1,0,0,0,0|3,0,0]=4 331 B6R0.2 CC(=O)NC(C)C 527a_100138425928_100103153847 [0,1,0,0,0,0|3,0,0]=4 332 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [0,1,0,0,0,0|2,0,0]=3 333 B6R0.2 CC(O)CN(C)C 2230a_100000227577_200000210301 [0,1,0,0,0,0|3,0,0]=4 334 B6R0.2 CC(O)CN(C)C 2230a_100102631434_100011218427 [0,1,0,0,0,0|3,0,0]=4 335 B6R0.2 CC(O)CN(C)C 269982a_100000227577_200000210301 [0,1,0,0,0,0|3,0,0]=4 336 B6R0.2 CC(O)CN(C)C 269982a_100102631434_100011218427 [0,1,0,0,0,0|3,0,0]=4 337 B6R0.2 CC(O)CN(C)[13CH3] 2230a_100000227577_200025704644 [0,1,0,0,0,0|3,0,0]=4 338 B6R0.2 CC(O)CN(C)[13CH3] 269982a_100000227577_200025704644 [0,1,0,0,0,0|3,0,0]=4 339 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [0,1,0,0,0,0|3,0,0]=4 340 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [0,1,0,0,0,0|3,0,0]=4 341 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [0,1,0,0,0,0|3,0,0]=4 342 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,1,0,0,0,0|2,0,0]=3 343 B6R0.2 CN(C)CC(=O)[13CH3] 1458a_100000750896_200025704644 [0,1,0,0,0,0|3,0,0]=4 344 B6R0.2 CN(C)CC(=O)[O-] 269982a_100102631434_100020667443 [0,1,0,0,0,0|2,0,1]=4 345 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [0,1,0,0,0,0|3,0,0]=4 346 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,1,0,0,0,0|2,0,0]=3 347 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,1,0,0,0,0|1,0,0]=2 348 B6R0.2 C[C@@H](O)CN(C)C 2230a_100102631434_100009817552 [0,1,0,0,0,0|3,0,0]=4 349 B6R0.2 C[C@@H](O)CN(C)C 269982a_100102631434_100009817552 [0,1,0,0,0,0|3,0,0]=4 350 B6R0.2 C[S+](C)CC(=O)[13CH3] 1458a_200159257847_200025704644 [0,1,0,0,0,0|3,0,0]=4 351 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,1,0,0,0,0|1,0,2]=4 352 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [0,1,0,0,0,0|2,0,1]=4 353 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [0,1,0,0,0,0|2,0,1]=4 354 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [0,1,0,0,0,0|2,0,1]=4 355 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [0,1,0,0,0,0|2,0,1]=4 356 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [0,1,0,0,0,0|2,0,1]=4 357 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,1,0,0,0,0|3,0,0]=4 358 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [0,1,0,0,0,0|3,0,0]=4 359 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [0,1,0,0,0,0|3,0,0]=4 360 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,1,0,0,0,0|1,0,0]=2 361 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [0,1,0,0,0,0|2,0,1]=4 362 B6R0.3 CC(CO)N(C)C 2230a_100000693034_200000210301 [0,1,0,0,0,0|3,0,0]=4 363 B6R0.3 CC(CO)N(C)C 2230a_100102631434_100012180447 [0,1,0,0,0,0|3,0,0]=4 364 B6R0.3 CC(CO)N(C)C 269982a_100000693034_200000210301 [0,1,0,0,0,0|3,0,0]=4 365 B6R0.3 CC(CO)N(C)[13CH3] 2230a_100000693034_200025704644 [0,1,0,0,0,0|3,0,0]=4 366 B6R0.3 CC(CO)N(C)[13CH3] 269982a_100000693034_200025704644 [0,1,0,0,0,0|3,0,0]=4 367 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [0,1,0,0,0,0|3,0,0]=4 368 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [0,1,0,0,0,0|3,0,0]=4 369 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,1,0,0,0,0|2,0,0]=3 370 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,1,0,0,0,0|2,0,0]=3 371 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,1,0,0,0,0|2,0,0]=3 372 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,1,0,0,0,0|2,0,0]=3 373 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,1,0,0,0,0|2,0,0]=3 374 B6R0.3 CCN(C)C(=O)C 11a_100000225621_100015343762 [0,1,0,0,0,0|3,0,0]=4 375 B6R0.3 CCN(C)C(=O)C 1626a_100000225621_100015343762 [0,1,0,0,0,0|3,0,0]=4 376 B6R0.3 CCN(C)C(=O)C 240690a_100000225621_100015343762 [0,1,0,0,0,0|3,0,0]=4 377 B6R0.3 CCN(C)C(=O)C 527a_100000225621_100103153847 [0,1,0,0,0,0|3,0,0]=4 378 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [0,1,0,0,0,0|3,0,0]=4 379 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [0,1,0,0,0,0|3,0,0]=4 380 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [0,1,0,0,0,0|3,0,0]=4 381 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [0,1,0,0,0,0|3,0,0]=4 382 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [0,1,0,0,0,0|3,0,0]=4 383 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [0,1,0,0,0,0|3,0,0]=4 384 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [0,1,0,0,0,0|3,0,0]=4 385 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [0,1,0,0,0,0|3,0,0]=4 386 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [0,1,0,0,0,0|2,0,1]=4 387 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,1,0,0,0,0|2,0,0]=3 388 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [0,1,0,0,0,0|3,0,0]=4 389 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [0,1,0,0,0,0|3,0,0]=4 390 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,1,0,0,0,0|3,0,0]=4 391 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,1,0,0,0,0|3,0,0]=4 392 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,1,0,0,0,0|3,0,0]=4 393 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,1,0,0,0,0|3,0,0]=4 394 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,1,0,0,0,0|3,0,0]=4 395 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,1,0,0,0,0|2,0,1]=4 396 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,1,0,0,0,0|2,0,1]=4 397 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,1,0,0,0,0|3,0,0]=4 398 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,1,0,0,0,0|3,0,0]=4 399 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [0,1,0,0,0,0|3,0,0]=4 400 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [0,1,0,0,0,0|3,0,0]=4 401 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [0,1,0,0,0,0|3,0,0]=4 402 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [0,1,0,0,0,0|3,0,0]=4 403 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [0,1,0,0,0,0|3,0,0]=4 404 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [0,1,0,0,0,0|3,0,0]=4 405 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [0,1,0,0,0,0|3,0,0]=4 406 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [0,1,0,0,0,0|3,0,0]=4 407 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [0,1,0,0,0,0|2,0,1]=4 408 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [0,1,0,0,0,0|2,0,1]=4 409 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [0,1,0,0,0,0|3,0,0]=4 410 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [0,1,0,0,0,0|3,0,0]=4 411 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,1,0,0,0,0|3,0,0]=4 412 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,1,0,0,0,0|3,0,0]=4 413 B6R0.3 C[C@H](CO)N(C)C 269982a_100102631434_100016084084 [0,1,0,0,0,0|3,0,0]=4 414 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,1,0,0,0,0|2,0,0]=3 415 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,1,0,0,0,0|2,0,1]=4 416 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,1,0,0,0,0|1,0,0]=2 417 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [0,1,0,0,0,0|3,0,0]=4 418 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [0,1,0,0,0,0|3,0,0]=4 419 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [0,1,0,0,0,0|2,0,1]=4 420 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [0,1,0,0,0,0|2,0,1]=4 421 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [0,1,0,0,0,0|2,0,0]=3 422 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [0,1,0,0,0,0|2,0,0]=3 423 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [0,1,0,0,0,0|2,0,0]=3 424 B6R0.4 C#CCNC(=O)C 11a_100000212058_100015343762 [0,1,0,0,0,0|2,0,1]=4 425 B6R0.4 C#CCNC(=O)C 1626a_100000212058_100015343762 [0,1,0,0,0,0|2,0,1]=4 426 B6R0.4 C#CCNC(=O)C 240690a_100000212058_100015343762 [0,1,0,0,0,0|2,0,1]=4 427 B6R0.4 C#CCNC(=O)C 527a_100000212058_100103153847 [0,1,0,0,0,0|2,0,1]=4 428 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [0,1,0,0,0,0|2,0,1]=4 429 B6R0.4 C=C(Br)CCOC 34a_100009813270_200000210301 [0,1,0,0,0,0|2,0,0]=3 430 B6R0.4 C=C(Br)CCO[13CH3] 34a_100009813270_200025704644 [0,1,0,0,0,0|2,0,0]=3 431 B6R0.4 C=C(C)CCNC 2230a_106832991635_100000730704 [0,1,0,0,0,0|3,0,0]=4 432 B6R0.4 C=C(C)CCNC 34a_100102657272_100000730704 [0,1,0,0,0,0|3,0,0]=4 433 B6R0.4 C=C(C)CCNC 7a_106832991635_100000730704 [0,1,0,0,0,0|3,0,0]=4 434 B6R0.4 C=C(C)CCOC 34a_100000764851_200000210301 [0,1,0,0,0,0|2,0,0]=3 435 B6R0.4 C=C(C)CCOC 34a_100138415774_100000730704 [0,1,0,0,0,0|2,0,0]=3 436 B6R0.4 C=C(C)CCO[13CH3] 34a_100000764851_200025704644 [0,1,0,0,0,0|2,0,0]=3 437 B6R0.4 C=C(C)CCSC 62a_100000730704_200000210301 [0,1,0,0,0,0|2,1,0]=4 438 B6R0.4 C=C(C)CCSC 62a_200000210301_100000730704 [0,1,0,0,0,0|2,1,0]=4 439 B6R0.4 C=C(C)CCS[13CH3] 62a_100000730704_200025704644 [0,1,0,0,0,0|2,1,0]=4 440 B6R0.4 C=C(C)CCS[13CH3] 62a_200025704644_100000730704 [0,1,0,0,0,0|2,1,0]=4 441 B6R0.4 C=C(C)CNCC 2230a_100015525214_100000748629 [0,1,0,0,0,0|3,0,0]=4 442 B6R0.4 C=C(C)COCC 34a_100000210245_100000210202 [0,1,0,0,0,0|3,0,0]=4 443 B6R0.4 C=C(C)COCC 34a_100121572206_100000748629 [0,1,0,0,0,0|3,0,0]=4 444 B6R0.4 C=C(C)COCF 34a_100000210245_100015361967 [0,1,0,0,0,0|3,0,0]=4 445 B6R0.4 C=C(C)CSCC 62a_100000210202_100000211660 [0,1,0,0,0,0|3,0,0]=4 446 B6R0.4 C=C(C)CSCC 62a_100000748629_100000210202 [0,1,0,0,0,0|3,0,0]=4 447 B6R0.4 C=C(C)CSCF 62a_100000748629_100015361967 [0,1,0,0,0,0|3,0,0]=4 448 B6R0.4 C=C(C)CSCF 62a_100015361967_100000211660 [0,1,0,0,0,0|3,0,0]=4 449 B6R0.4 C=C(F)CNCC 2230a_100015525214_100009893438 [0,1,0,0,0,0|3,0,0]=4 450 B6R0.4 C=C(F)COCC 34a_100121572206_100009893438 [0,1,0,0,0,0|3,0,0]=4 451 B6R0.4 C=C(F)COCC 34a_200010262243_100000210202 [0,1,0,0,0,0|3,0,0]=4 452 B6R0.4 C=C(F)COCF 34a_200010262243_100015361967 [0,1,0,0,0,0|3,0,0]=4 453 B6R0.4 C=C(F)CSCC 62a_100000042424_100000210202 [0,1,0,0,0,0|3,0,0]=4 454 B6R0.4 C=C(F)CSCC 62a_100000210202_100000042424 [0,1,0,0,0,0|3,0,0]=4 455 B6R0.4 C=C(F)CSCF 62a_100000042424_100015361967 [0,1,0,0,0,0|3,0,0]=4 456 B6R0.4 C=C(F)CSCF 62a_100015361967_100000042424 [0,1,0,0,0,0|3,0,0]=4 457 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [0,1,0,0,0,0|2,0,0]=3 458 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [0,1,0,0,0,0|2,0,0]=3 459 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [0,1,0,0,0,0|2,0,0]=3 460 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [0,1,0,0,0,0|2,0,1]=4 461 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [0,1,0,0,0,0|2,0,1]=4 462 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [0,1,0,0,0,0|2,0,1]=4 463 B6R0.4 CC#CCC(=O)C 1458a_100000070787_100000748600 [0,1,0,0,0,0|2,0,1]=4 464 B6R0.4 CC(=CCO[13CH3])C 34a_100000753907_200025704644 [0,1,0,0,0,0|2,0,1]=4 465 B6R0.4 CC(=O)C#CCO 1458a_100000049017_200000210301 [0,1,0,0,0,0|1,0,1]=3 466 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [0,1,0,0,0,0|2,0,0]=3 467 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [0,1,0,0,0,0|2,0,0]=3 468 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [0,1,0,0,0,0|2,0,0]=3 469 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [0,1,0,0,0,0|1,0,0]=2 470 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [0,1,0,0,0,0|1,0,0]=2 471 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [0,1,0,0,0,0|1,0,0]=2 472 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [0,1,0,0,0,0|1,1,0]=3 473 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [0,1,0,0,0,0|1,1,0]=3 474 B6R0.4 CC(=O)COCF 34a_100000211253_100015361967 [0,1,0,0,0,0|2,0,0]=3 475 B6R0.4 CC(=O)NCC#N 1626a_100000734998_100015343762 [0,1,0,0,0,0|2,0,1]=4 476 B6R0.4 CC(=O)NCC#N 527a_100000734998_100103153847 [0,1,0,0,0,0|2,0,1]=4 477 B6R0.4 CC(=O)NCCF 11a_100000724931_100015343762 [0,1,0,0,0,0|2,0,0]=3 478 B6R0.4 CC(=O)NCCF 1626a_100000724931_100015343762 [0,1,0,0,0,0|2,0,0]=3 479 B6R0.4 CC(=O)NCCF 240690a_100000724931_100015343762 [0,1,0,0,0,0|2,0,0]=3 480 B6R0.4 CC(=O)NCCF 527a_100000724931_100103153847 [0,1,0,0,0,0|2,0,0]=3 481 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [0,1,0,0,0,0|1,0,0]=2 482 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [0,1,0,0,0,0|1,0,0]=2 483 B6R0.4 CC(=O)OCS[13CH3] 62a_100000076356_200025704644 [0,1,0,0,0,0|2,1,0]=4 484 B6R0.4 CC(=O)OCS[13CH3] 62a_200025704644_100000076356 [0,1,0,0,0,0|2,1,0]=4 485 B6R0.4 CC(Br)CCO[13CH3] 34a_100009893172_200025704644 [0,1,0,0,0,0|2,0,1]=4 486 B6R0.4 CC(C)CCO[13CH3] 34a_100000210254_200025704644 [0,1,0,0,0,0|2,0,1]=4 487 B6R0.4 CC(C)CCO[13CH3] 7a_100000210254_200025704644 [0,1,0,0,0,0|2,0,1]=4 488 B6R0.4 CC(C)NCCO 2230a_100016997473_100000210206 [0,1,0,0,0,0|2,0,1]=4 489 B6R0.4 CC(C)NCCO 2230a_100138425928_100000211926 [0,1,0,0,0,0|2,0,1]=4 490 B6R0.4 CC(C)NCCO 34a_100016990907_100000210206 [0,1,0,0,0,0|2,0,1]=4 491 B6R0.4 CC(C)NCCO 34a_100138425928_100000211926 [0,1,0,0,0,0|2,0,1]=4 492 B6R0.4 CC(C)OCCO 34a_100000212225_100000211926 [0,1,0,0,0,0|2,0,1]=4 493 B6R0.4 CC(C)SCCO 62a_100000210206_100000211926 [0,1,0,0,0,0|2,0,1]=4 494 B6R0.4 CC(C)SCCO 62a_100000211926_100000210206 [0,1,0,0,0,0|2,0,1]=4 495 B6R0.4 CC(O)CCN[13CH3] 2230a_200000755665_200025704644 [0,1,0,0,0,0|2,0,1]=4 496 B6R0.4 CC(O)CCS[13CH3] 62a_100012276601_200025704644 [0,1,0,0,0,0|1,1,1]=4 497 B6R0.4 CC(O)CCS[13CH3] 62a_200025704644_100012276601 [0,1,0,0,0,0|1,1,1]=4 498 B6R0.4 CC(O)CNCF 34a_100000210904_100015361967 [0,1,0,0,0,0|2,0,1]=4 499 B6R0.4 CC(O)CSCF 62a_100011218427_100015361967 [0,1,0,0,0,0|2,0,1]=4 500 B6R0.4 CC(O)CSCF 62a_100015361967_100011218427 [0,1,0,0,0,0|2,0,1]=4 501 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [0,1,0,0,0,0|2,0,1]=4 502 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [0,1,0,0,0,0|2,0,1]=4 503 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [0,1,0,0,0,0|2,0,1]=4 504 B6R0.4 CCC#CC(=O)C 1458a_100011827653_200000210301 [0,1,0,0,0,0|2,0,1]=4 505 B6R0.4 CCC#CC(=O)[13CH3] 1458a_100011827653_200025704644 [0,1,0,0,0,0|2,0,1]=4 506 B6R0.4 CCC=CC(=O)C 1458a_100000212282_200000210301 [0,1,0,0,0,0|2,0,1]=4 507 B6R0.4 CCC=CC(=O)[13CH3] 1458a_100000212282_200025704644 [0,1,0,0,0,0|2,0,1]=4 508 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [0,1,0,0,0,0|2,0,0]=3 509 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [0,1,0,0,0,0|2,0,0]=3 510 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [0,1,0,0,0,0|2,0,0]=3 511 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [0,1,0,0,0,0|2,0,0]=3 512 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [0,1,0,0,0,0|2,0,0]=3 513 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [0,1,0,0,0,0|2,0,0]=3 514 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [0,1,0,0,0,0|2,0,0]=3 515 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [0,1,0,0,0,0|2,0,0]=3 516 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [0,1,0,0,0,0|2,0,0]=3 517 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [0,1,0,0,0,0|1,0,0]=2 518 B6R0.4 CCNCC(C)O 2230a_100000210904_100000210202 [0,1,0,0,0,0|2,0,1]=4 519 B6R0.4 CCNCC(C)O 2230a_100015525214_100011218427 [0,1,0,0,0,0|2,0,1]=4 520 B6R0.4 CCNCC(C)O 34a_100000210904_100000210202 [0,1,0,0,0,0|2,0,1]=4 521 B6R0.4 CCNC[C@@H](C)O 2230a_100015525214_100009817552 [0,1,0,0,0,0|2,0,1]=4 522 B6R0.4 CCNNC(=O)C 22a_100000756455_100000070787 [0,1,0,0,0,0|3,0,0]=4 523 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [0,1,0,0,0,0|2,0,0]=3 524 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [0,1,0,0,0,0|2,0,0]=3 525 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [0,1,0,0,0,0|2,0,0]=3 526 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [0,1,0,0,0,0|2,0,0]=3 527 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [0,1,0,0,0,0|1,0,1]=3 528 B6R0.4 CCOCC(C)O 34a_100121572206_100011218427 [0,1,0,0,0,0|2,0,1]=4 529 B6R0.4 CCOC[C@@H](C)O 34a_100121572206_100009817552 [0,1,0,0,0,0|2,0,1]=4 530 B6R0.4 CCOC[N+](=O)[O-] 34a_100121572206_100000761209 [0,1,0,0,0,0|2,0,1]=4 531 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [0,1,0,0,0,0|2,0,0]=3 532 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [0,1,0,0,0,0|2,0,0]=3 533 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [0,1,0,0,0,0|2,0,0]=3 534 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [0,1,0,0,0,0|2,0,0]=3 535 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [0,1,0,0,0,0|1,0,1]=3 536 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [0,1,0,0,0,0|1,0,1]=3 537 B6R0.4 CCSCC(C)O 62a_100000210202_100011218427 [0,1,0,0,0,0|2,0,1]=4 538 B6R0.4 CCSCC(C)O 62a_100011218427_100000210202 [0,1,0,0,0,0|2,0,1]=4 539 B6R0.4 CCSC[C@@H](C)O 62a_100000210202_100009817552 [0,1,0,0,0,0|2,0,1]=4 540 B6R0.4 CCSC[C@@H](C)O 62a_100009817552_100000210202 [0,1,0,0,0,0|2,0,1]=4 541 B6R0.4 CCSC[N+](=O)[O-] 62a_100000210202_100000761209 [0,1,0,0,0,0|2,0,1]=4 542 B6R0.4 CN(C)CCCO 2230a_100000213112_200000210301 [0,1,0,0,0,0|3,0,0]=4 543 B6R0.4 CN(C)CCCO 2230a_100102631434_100000230001 [0,1,0,0,0,0|3,0,0]=4 544 B6R0.4 CN(C)CCCO 269982a_100000213112_200000210301 [0,1,0,0,0,0|3,0,0]=4 545 B6R0.4 CN(C)CCCO 269982a_100102631434_100011215043 [0,1,0,0,0,0|3,0,0]=4 546 B6R0.4 CN([13CH3])CCCO 2230a_100000213112_200025704644 [0,1,0,0,0,0|3,0,0]=4 547 B6R0.4 CN([13CH3])CCCO 269982a_100000213112_200025704644 [0,1,0,0,0,0|3,0,0]=4 548 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [0,1,0,0,0,0|2,0,0]=3 549 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [0,1,0,0,0,0|2,0,0]=3 550 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [0,1,0,0,0,0|2,0,0]=3 551 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [0,1,0,0,0,0|2,0,0]=3 552 B6R0.4 CNCCC(C)O 2230a_106832991635_100012276601 [0,1,0,0,0,0|2,0,1]=4 553 B6R0.4 CNCCC(C)O 2230a_200000755665_200000210301 [0,1,0,0,0,0|2,0,1]=4 554 B6R0.4 CNCCC(C)O 34a_100102657272_100012276601 [0,1,0,0,0,0|2,0,1]=4 555 B6R0.4 CNCCC(C)O 7a_106832991635_100012276601 [0,1,0,0,0,0|2,0,1]=4 556 B6R0.4 CNCOC(=O)C 34a_100102657272_100009813279 [0,1,0,0,0,0|3,0,0]=4 557 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [0,1,0,0,0,0|2,0,0]=3 558 B6R0.4 COC=CC(=O)C 1458a_100016268678_200000210301 [0,1,0,0,0,0|1,0,2]=4 559 B6R0.4 COC=CC(=O)[13CH3] 1458a_100016268678_200025704644 [0,1,0,0,0,0|1,0,2]=4 560 B6R0.4 COCC=C(C)C 34a_100000753907_200000210301 [0,1,0,0,0,0|2,0,1]=4 561 B6R0.4 COCC=C(C)C 34a_100138415774_100000761012 [0,1,0,0,0,0|2,0,1]=4 562 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [0,1,0,0,0,0|1,0,0]=2 563 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [0,1,0,0,0,0|1,0,0]=2 564 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [0,1,0,0,0,0|1,0,0]=2 565 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [0,1,0,0,0,0|1,0,0]=2 566 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [0,1,0,0,0,0|1,0,0]=2 567 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [0,1,0,0,0,0|1,0,0]=2 568 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [0,1,0,0,0,0|1,0,0]=2 569 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [0,1,0,0,0,0|1,0,0]=2 570 B6R0.4 COCCC(C)Br 34a_100009893172_200000210301 [0,1,0,0,0,0|2,0,1]=4 571 B6R0.4 COCCC(C)C 34a_100000210254_200000210301 [0,1,0,0,0,0|2,0,1]=4 572 B6R0.4 COCCC(C)C 34a_100138415774_100000210312 [0,1,0,0,0,0|2,0,1]=4 573 B6R0.4 COCCC(C)C 7a_100000210254_200000210301 [0,1,0,0,0,0|2,0,1]=4 574 B6R0.4 COCCC(C)O 34a_100138415774_100012276601 [0,1,0,0,0,0|1,0,1]=3 575 B6R0.4 COCCC(F)F 34a_100103093639_200000210301 [0,1,0,0,0,0|2,0,1]=4 576 B6R0.4 COCCN(C)C 2230a_100000743101_200000210301 [0,1,0,0,0,0|3,0,0]=4 577 B6R0.4 COCCN(C)C 2230a_100102631434_100011201679 [0,1,0,0,0,0|3,0,0]=4 578 B6R0.4 COCCN(C)C 269982a_100000743101_200000210301 [0,1,0,0,0,0|3,0,0]=4 579 B6R0.4 COCCN(C)C 269982a_100102631434_100000233755 [0,1,0,0,0,0|3,0,0]=4 580 B6R0.4 COCCN(C)[13CH3] 2230a_100000743101_200025704644 [0,1,0,0,0,0|3,0,0]=4 581 B6R0.4 COCCN(C)[13CH3] 269982a_100000743101_200025704644 [0,1,0,0,0,0|3,0,0]=4 582 B6R0.4 COCC[C@@H](C)N 34a_100000706166_200000210301 [0,1,0,0,0,0|2,0,1]=4 583 B6R0.4 COCOC(=O)C 34a_100138415774_100009813279 [0,1,0,0,0,0|2,0,0]=3 584 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [0,1,0,0,0,0|1,1,0]=3 585 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [0,1,0,0,0,0|1,1,0]=3 586 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [0,1,0,0,0,0|1,1,0]=3 587 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [0,1,0,0,0,0|1,1,0]=3 588 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [0,1,0,0,0,0|1,1,0]=3 589 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [0,1,0,0,0,0|1,1,0]=3 590 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [0,1,0,0,0,0|1,1,0]=3 591 B6R0.4 CSCCC(C)O 62a_100012276601_200000210301 [0,1,0,0,0,0|1,1,1]=4 592 B6R0.4 CSCCC(C)O 62a_200000210301_100012276601 [0,1,0,0,0,0|1,1,1]=4 593 B6R0.4 CSCOC(=O)C 62a_100000076356_200000210301 [0,1,0,0,0,0|2,1,0]=4 594 B6R0.4 CSCOC(=O)C 62a_200000210301_100000076356 [0,1,0,0,0,0|2,1,0]=4 595 B6R0.4 C[C@@H](N)CCO[13CH3] 34a_100000706166_200025704644 [0,1,0,0,0,0|2,0,1]=4 596 B6R0.4 C[C@@H](O)CSCF 62a_100009817552_100015361967 [0,1,0,0,0,0|2,0,1]=4 597 B6R0.4 C[C@@H](O)CSCF 62a_100015361967_100009817552 [0,1,0,0,0,0|2,0,1]=4 598 B6R0.4 NC(=O)CSCF 62a_100000747473_100015361967 [0,1,0,0,0,0|2,0,0]=3 599 B6R0.4 NC(=O)CSCF 62a_100015361967_100000747473 [0,1,0,0,0,0|2,0,0]=3 600 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [0,1,0,0,0,0|1,0,0]=2 601 B6R0.4 O=C([O-])CSCF 62a_100015361967_100020667443 [0,1,0,0,0,0|1,0,1]=3 602 B6R0.4 O=C([O-])CSCF 62a_100020667443_100015361967 [0,1,0,0,0,0|1,0,1]=3 603 B6R0.4 O=[N+]([O-])CSCF 62a_100015361967_100000761209 [0,1,0,0,0,0|2,0,1]=4 604 B6R0.4 [13CH3]C(=O)C#CCO 1458a_100000049017_200025704644 [0,1,0,0,0,0|1,0,1]=3 605 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [0,1,0,0,0,0|2,0,0]=3 606 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [0,1,0,0,0,0|2,0,0]=3 607 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [0,1,0,0,0,0|1,0,0]=2 608 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [0,1,0,0,0,0|1,0,0]=2 609 B6R0.4 [13CH3]OCCC(F)F 34a_100103093639_200025704644 [0,1,0,0,0,0|2,0,1]=4 610 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [0,1,0,0,0,0|1,1,0]=3 611 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [0,1,0,0,0,0|1,1,0]=3 612 B6R1.2 Oc1ccoc1 271570a_203496583355_100011215275 [0,0,0,1,0,0|1,0,2]=4 613 B6R1.2 Oc1cnoc1 271570a_203496583355_100009815712 [0,0,0,1,0,0|2,0,1]=4 614 B6R1.5 CN1CC(C1)O 269982a_100000749847_200000210301 [0,0,0,1,0,0|3,0,0]=4 615 B6R1.5 [13CH3]N1CC(C1)O 269982a_100000749847_200025704644 [0,0,0,1,0,0|3,0,0]=4 616 B6R1.11 CC(=O)C1CC1 1458a_100000210395_200000210301 [0,0,0,1,0,0|2,0,0]=3 617 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [0,0,0,1,0,0|1,0,0]=2 618 B6R1.11 [13CH3]C(=O)C1CC1 1458a_100000210395_200025704644 [0,0,0,1,0,0|2,0,0]=3 619 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [0,0,0,1,0,0|1,0,0]=2 620 B3R0.1 CCNC 2230a_100015525214_200000210301 [2,0,0,0,0,0|2,0,0]=4 621 B3R0.1 CCNC 2230a_106832991635_100000210202 [2,0,0,0,0,0|2,0,0]=4 622 B3R0.1 CCNC 34a_100102657272_100000210202 [2,0,0,0,0,0|2,0,0]=4 623 B3R0.1 CCNC 7a_106832991635_100000210202 [2,0,0,0,0,0|2,0,0]=4 624 B3R0.1 CCN[13CH3] 2230a_100015525214_200025704644 [2,0,0,0,0,0|2,0,0]=4 625 B3R0.1 CCOC 34a_100121572206_200000210301 [2,0,0,0,0,0|2,0,0]=4 626 B3R0.1 CCOC 34a_100138415774_100000210202 [2,0,0,0,0,0|2,0,0]=4 627 B3R0.1 CCO[13CH3] 34a_100121572206_200025704644 [2,0,0,0,0,0|2,0,0]=4 628 B3R0.1 CCSC 62a_100000210202_200000210301 [2,0,0,0,0,0|2,0,0]=4 629 B3R0.1 CCSC 62a_200000210301_100000210202 [2,0,0,0,0,0|2,0,0]=4 630 B3R0.1 CCS[13CH3] 62a_100000210202_200025704644 [2,0,0,0,0,0|2,0,0]=4 631 B3R0.1 CCS[13CH3] 62a_200025704644_100000210202 [2,0,0,0,0,0|2,0,0]=4 632 B3R0.2 CC(=O)C 1458a_100000070787_200000210301 [2,0,0,0,0,0|1,0,0]=3 633 B3R0.2 CC(=O)[13CH3] 1458a_100000070787_200025704644 [2,0,0,0,0,0|1,0,0]=3 634 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [1,1,0,0,0,0|1,0,0]=3 635 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [1,1,0,0,0,0|2,0,0]=4 636 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [1,1,0,0,0,0|1,0,0]=3 637 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [1,1,0,0,0,0|2,0,0]=4 638 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [1,1,0,0,0,0|2,0,0]=4 639 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [1,1,0,0,0,0|2,0,0]=4 640 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [1,1,0,0,0,0|1,0,0]=3 641 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [1,1,0,0,0,0|1,0,0]=3 642 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [1,1,0,0,0,0|0,0,0]=2 643 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [1,1,0,0,0,0|1,0,0]=3 644 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [1,1,0,0,0,0|1,0,0]=3 645 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [1,1,0,0,0,0|1,0,0]=3 646 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [1,1,0,0,0,0|1,0,0]=3 647 B5R0.3 CCC(C)OC 34a_100138415774_100011215416 [1,1,0,0,0,0|1,0,1]=4 648 B5R0.3 CCC(C)OC 7a_100000210228_200000210301 [1,1,0,0,0,0|1,0,1]=4 649 B5R0.3 CCC(C)O[13CH3] 7a_100000210228_200025704644 [1,1,0,0,0,0|1,0,1]=4 650 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [1,1,0,0,0,0|1,0,0]=3 651 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [1,1,0,0,0,0|1,0,0]=3 652 B5R0.3 CNC(=O)NC 2708a_100102657272_106832991635 [1,1,0,0,0,0|2,0,0]=4 653 B5R0.3 CNC(=O)NC 273464a_100102657272_100102657272 [1,1,0,0,0,0|2,0,0]=4 654 B5R0.3 CNC(=O)NC 512a_106832991638_100102657272 [1,1,0,0,0,0|2,0,0]=4 655 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [1,1,0,0,0,0|1,0,1]=4 656 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [1,1,0,0,0,0|1,0,0]=3 657 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [1,1,0,0,0,0|1,0,1]=4 658 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [1,1,0,0,0,0|1,0,1]=4 659 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [1,1,0,0,0,0|1,0,0]=3 660 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [1,1,0,0,0,0|1,0,0]=3 661 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [1,1,0,0,0,0|1,0,0]=3 662 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [1,1,0,0,0,0|1,0,0]=3 663 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [1,1,0,0,0,0|2,0,0]=4 664 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [1,1,0,0,0,0|2,0,0]=4 665 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [1,1,0,0,0,0|2,0,0]=4 666 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [1,1,0,0,0,0|2,0,0]=4 667 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [1,1,0,0,0,0|1,0,0]=3 668 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [1,1,0,0,0,0|1,0,0]=3 669 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [1,1,0,0,0,0|1,0,0]=3 670 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [1,1,0,0,0,0|1,0,0]=3 671 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [1,1,0,0,0,0|1,0,0]=3 672 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [1,1,0,0,0,0|1,0,0]=3 673 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [1,1,0,0,0,0|1,0,0]=3 674 B5R0.2 C#CCCOC 34a_100011215631_200000210301 [1,1,0,0,0,0|1,0,1]=4 675 B5R0.2 C#CCCOC 34a_100138415774_100000688953 [1,1,0,0,0,0|1,0,1]=4 676 B5R0.2 C#CCCO[13CH3] 34a_100011215631_200025704644 [1,1,0,0,0,0|1,0,1]=4 677 B5R0.2 C/C=C/COC 34a_100016270725_200000210301 [1,1,0,0,0,0|1,0,1]=4 678 B5R0.2 C/C=C/COC 34a_100138415774_100102629194 [1,1,0,0,0,0|1,0,1]=4 679 B5R0.2 C/C=C/CO[13CH3] 34a_100016270725_200025704644 [1,1,0,0,0,0|1,0,1]=4 680 B5R0.2 C=CCCNC 2230a_100015191253_200000210301 [1,1,0,0,0,0|2,0,0]=4 681 B5R0.2 C=CCCNC 2230a_106832991635_100000754431 [1,1,0,0,0,0|2,0,0]=4 682 B5R0.2 C=CCCNC 34a_100102657272_100000754431 [1,1,0,0,0,0|2,0,0]=4 683 B5R0.2 C=CCCNC 7a_106832991635_100000754431 [1,1,0,0,0,0|2,0,0]=4 684 B5R0.2 C=CCCN[13CH3] 2230a_100015191253_200025704644 [1,1,0,0,0,0|2,0,0]=4 685 B5R0.2 C=CCCOC 34a_100011205117_200000210301 [1,1,0,0,0,0|1,0,0]=3 686 B5R0.2 C=CCCOC 34a_100138415774_100000754431 [1,1,0,0,0,0|1,0,0]=3 687 B5R0.2 C=CCCO[13CH3] 34a_100011205117_200025704644 [1,1,0,0,0,0|1,0,0]=3 688 B5R0.2 C=CCCSC 62a_100000754431_200000210301 [1,1,0,0,0,0|1,1,0]=4 689 B5R0.2 C=CCCSC 62a_200000210301_100000754431 [1,1,0,0,0,0|1,1,0]=4 690 B5R0.2 C=CCCS[13CH3] 62a_100000754431_200025704644 [1,1,0,0,0,0|1,1,0]=4 691 B5R0.2 C=CCCS[13CH3] 62a_200025704644_100000754431 [1,1,0,0,0,0|1,1,0]=4 692 B5R0.2 C=CCNCC 2230a_100015525214_100000210623 [1,1,0,0,0,0|2,0,0]=4 693 B5R0.2 C=CCNCC 2230a_100020586998_100000210202 [1,1,0,0,0,0|2,0,0]=4 694 B5R0.2 C=CCOCC 34a_100121572206_100015514636 [1,1,0,0,0,0|2,0,0]=4 695 B5R0.2 C=CCOCC 34a_200000210373_100000210202 [1,1,0,0,0,0|2,0,0]=4 696 B5R0.2 C=CCOCF 34a_200000210373_100015361967 [1,1,0,0,0,0|2,0,0]=4 697 B5R0.2 C=CCSCC 62a_100000210202_100000210623 [1,1,0,0,0,0|2,0,0]=4 698 B5R0.2 C=CCSCC 62a_100000210623_100000210202 [1,1,0,0,0,0|2,0,0]=4 699 B5R0.2 C=CCSCF 62a_100000210623_100015361967 [1,1,0,0,0,0|2,0,0]=4 700 B5R0.2 C=CCSCF 62a_100015361967_100000210623 [1,1,0,0,0,0|2,0,0]=4 701 B5R0.2 CC=CCOC 34a_100138415774_100000070051 [1,1,0,0,0,0|1,0,1]=4 702 B5R0.2 CCCCOC 34a_100000210227_200000210301 [1,1,0,0,0,0|1,0,1]=4 703 B5R0.2 CCCCOC 34a_100138415774_100000210210 [1,1,0,0,0,0|1,0,1]=4 704 B5R0.2 CCCCOC 7a_100000210227_200000210301 [1,1,0,0,0,0|1,0,1]=4 705 B5R0.2 CCCCO[13CH3] 34a_100000210227_200025704644 [1,1,0,0,0,0|1,0,1]=4 706 B5R0.2 CCCCO[13CH3] 7a_100000210227_200025704644 [1,1,0,0,0,0|1,0,1]=4 707 B5R0.2 CCNCC=O 2230a_100015525214_200015260668 [1,1,0,0,0,0|1,0,0]=3 708 B5R0.2 CCNCCO 2230a_100015525214_100000211926 [1,1,0,0,0,0|1,0,1]=4 709 B5R0.2 CCNCCO 2230a_100016997473_100000210202 [1,1,0,0,0,0|1,0,1]=4 710 B5R0.2 CCNCCO 34a_100016990907_100000210202 [1,1,0,0,0,0|1,0,1]=4 711 B5R0.2 CCOCC=O 34a_100121572206_200009817547 [1,1,0,0,0,0|1,0,0]=3 712 B5R0.2 CCOCCO 34a_100121572206_100000211926 [1,1,0,0,0,0|1,0,1]=4 713 B5R0.2 CCSCC=O 62a_100000210202_200015260668 [1,1,0,0,0,0|1,0,0]=3 714 B5R0.2 CCSCC=O 62a_200015260668_100000210202 [1,1,0,0,0,0|1,0,0]=3 715 B5R0.2 CCSCCO 62a_100000210202_100000211926 [1,1,0,0,0,0|1,0,1]=4 716 B5R0.2 CCSCCO 62a_100000211926_100000210202 [1,1,0,0,0,0|1,0,1]=4 717 B5R0.2 CNCCCO 2230a_106832991635_100000230001 [1,1,0,0,0,0|1,0,1]=4 718 B5R0.2 CNCCCO 34a_100102657272_100000230001 [1,1,0,0,0,0|1,0,1]=4 719 B5R0.2 CNCCCO 7a_106832991635_100011215043 [1,1,0,0,0,0|1,0,1]=4 720 B5R0.2 CNCCOC 2230a_100000209980_200000210301 [1,1,0,0,0,0|2,0,0]=4 721 B5R0.2 CNCCOC 2230a_106832991635_100011201679 [1,1,0,0,0,0|2,0,0]=4 722 B5R0.2 CNCCOC 34a_100102657272_100011201679 [1,1,0,0,0,0|2,0,0]=4 723 B5R0.2 CNCCOC 7a_106832991635_100000233755 [1,1,0,0,0,0|2,0,0]=4 724 B5R0.2 COCCCBr 34a_100011217188_200000210301 [1,1,0,0,0,0|1,0,1]=4 725 B5R0.2 COCCCCl 34a_100000230001_200000210301 [1,1,0,0,0,0|1,0,1]=4 726 B5R0.2 COCCCF 34a_100000759539_200000210301 [1,1,0,0,0,0|1,0,1]=4 727 B5R0.2 COCCCF 34a_100138415774_100011934791 [1,1,0,0,0,0|1,0,1]=4 728 B5R0.2 COCCCN 34a_100000182051_200000210301 [1,1,0,0,0,0|1,0,1]=4 729 B5R0.2 COCCCO 34a_100138415774_100000230001 [1,1,0,0,0,0|0,0,1]=3 730 B5R0.2 COCCN[13CH3] 2230a_100000209980_200025704644 [1,1,0,0,0,0|2,0,0]=4 731 B5R0.2 COCCOC 34a_100000210237_200000210301 [1,1,0,0,0,0|2,0,0]=4 732 B5R0.2 COCCOC 34a_100138415774_100011201679 [1,1,0,0,0,0|2,0,0]=4 733 B5R0.2 COCCON 34a_100000700252_200000210301 [1,1,0,0,0,0|2,0,0]=4 734 B5R0.2 COCCO[13CH3] 34a_100000210237_200025704644 [1,1,0,0,0,0|2,0,0]=4 735 B5R0.2 COCCSC 34a_100000230434_200000210301 [1,1,0,0,0,0|2,0,0]=4 736 B5R0.2 COCCSC 34a_100138415774_100000212216 [1,1,0,0,0,0|2,0,0]=4 737 B5R0.2 COCCSC 62a_100000233755_200000210301 [1,1,0,0,0,0|2,0,0]=4 738 B5R0.2 COCCSC 62a_200000210301_100000233755 [1,1,0,0,0,0|2,0,0]=4 739 B5R0.2 COCCSC 7a_100000230434_200000210301 [1,1,0,0,0,0|2,0,0]=4 740 B5R0.2 COCCS[13CH3] 62a_100000233755_200025704644 [1,1,0,0,0,0|2,0,0]=4 741 B5R0.2 COCCS[13CH3] 62a_200025704644_100000233755 [1,1,0,0,0,0|2,0,0]=4 742 B5R0.2 CSCCCO 62a_100011215043_200000210301 [1,1,0,0,0,0|0,1,1]=4 743 B5R0.2 CSCCCO 62a_200000210301_100011215043 [1,1,0,0,0,0|0,1,1]=4 744 B5R0.2 CSCCO[13CH3] 34a_100000230434_200025704644 [1,1,0,0,0,0|2,0,0]=4 745 B5R0.2 CSCCO[13CH3] 7a_100000230434_200025704644 [1,1,0,0,0,0|2,0,0]=4 746 B5R0.2 O=CCSCF 62a_100015361967_200015260668 [1,1,0,0,0,0|1,0,0]=3 747 B5R0.2 O=CCSCF 62a_200015260668_100015361967 [1,1,0,0,0,0|1,0,0]=3 748 B5R0.2 OCCNCF 34a_100016990907_100015361967 [1,1,0,0,0,0|1,0,1]=4 749 B5R0.2 OCCSCF 62a_100000211926_100015361967 [1,1,0,0,0,0|1,0,1]=4 750 B5R0.2 OCCSCF 62a_100015361967_100000211926 [1,1,0,0,0,0|1,0,1]=4 751 B5R0.2 [13CH3]OCCCBr 34a_100011217188_200025704644 [1,1,0,0,0,0|1,0,1]=4 752 B5R0.2 [13CH3]OCCCCl 34a_100000230001_200025704644 [1,1,0,0,0,0|1,0,1]=4 753 B5R0.2 [13CH3]OCCCF 34a_100000759539_200025704644 [1,1,0,0,0,0|1,0,1]=4 754 B5R0.2 [13CH3]OCCCN 34a_100000182051_200025704644 [1,1,0,0,0,0|1,0,1]=4 755 B5R0.2 [13CH3]OCCON 34a_100000700252_200025704644 [1,1,0,0,0,0|2,0,0]=4 756 B5R0.2 [13CH3]SCCCO 62a_100011215043_200025704644 [1,1,0,0,0,0|0,1,1]=4 757 B5R0.2 [13CH3]SCCCO 62a_200025704644_100011215043 [1,1,0,0,0,0|0,1,1]=4 758 B7R0.2 C#CC(=O)CC(C)C 1458a_100000211873_100000210624 [0,2,0,0,0,0|2,0,0]=4 759 B7R0.2 C#CC(=O)CC(C)O 1458a_100000211873_100011218427 [0,2,0,0,0,0|1,0,0]=3 760 B7R0.2 C#CC(=O)CC(F)F 1458a_100000211873_100011934356 [0,2,0,0,0,0|2,0,0]=4 761 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [0,2,0,0,0,0|1,0,1]=4 762 B7R0.2 C=C(F)CC(=O)CO 1458a_100000210174_100009893438 [0,2,0,0,0,0|1,0,1]=4 763 B7R0.2 C=CC(=O)CC(C)C 1458a_100000185746_100000210624 [0,2,0,0,0,0|2,0,0]=4 764 B7R0.2 C=CC(=O)CC(C)O 1458a_100000185746_100011218427 [0,2,0,0,0,0|1,0,0]=3 765 B7R0.2 C=CC(=O)CC(F)F 1458a_100000185746_100011934356 [0,2,0,0,0,0|2,0,0]=4 766 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [0,2,0,0,0,0|2,0,0]=4 767 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [0,2,0,0,0,0|2,0,0]=4 768 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,2,0,0,0,0|1,0,0]=3 769 B7R0.2 CC(=O)N[C@H](C)CF 11a_100102880703_100015343762 [0,2,0,0,0,0|2,0,0]=4 770 B7R0.2 CC(=O)N[C@H](C)CF 1626a_100102880703_100015343762 [0,2,0,0,0,0|2,0,0]=4 771 B7R0.2 CC(=O)N[C@H](C)CF 240690a_100102880703_100015343762 [0,2,0,0,0,0|2,0,0]=4 772 B7R0.2 CC(=O)N[C@H](C)CF 527a_100102880703_100103153847 [0,2,0,0,0,0|2,0,0]=4 773 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [0,2,0,0,0,0|1,0,0]=3 774 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [0,2,0,0,0,0|1,0,0]=3 775 B7R0.2 CC(C)CC(=O)CF 1458a_100000210554_100015361967 [0,2,0,0,0,0|2,0,0]=4 776 B7R0.2 CC(C)CC(=O)CO 1458a_100000210174_100000210624 [0,2,0,0,0,0|1,0,0]=3 777 B7R0.2 CC(C)NC(=O)CO 240690a_100138425928_100000210174 [0,2,0,0,0,0|2,0,0]=4 778 B7R0.2 CC(C)NC(=O)CO 527a_100138425928_100000210174 [0,2,0,0,0,0|2,0,0]=4 779 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [0,2,0,0,0,0|0,0,0]=2 780 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,2,0,0,0,0|2,0,0]=4 781 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,2,0,0,0,0|2,0,0]=4 782 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,2,0,0,0,0|2,0,0]=4 783 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,2,0,0,0,0|1,0,1]=4 784 B7R0.2 CCC(=O)CC(C)C 1458a_100000210414_100000210624 [0,2,0,0,0,0|2,0,0]=4 785 B7R0.2 CCC(=O)CC(C)C 1458a_100000210554_100000210202 [0,2,0,0,0,0|2,0,0]=4 786 B7R0.2 CCC(=O)CC(C)O 1458a_100000210414_100011218427 [0,2,0,0,0,0|1,0,0]=3 787 B7R0.2 CCC(=O)CC(F)F 1458a_100000210414_100011934356 [0,2,0,0,0,0|2,0,0]=4 788 B7R0.2 CCC(=O)C[C@@H](C)O 1458a_100011933948_100000210202 [0,2,0,0,0,0|1,0,0]=3 789 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [0,2,0,0,0,0|2,0,0]=4 790 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [0,2,0,0,0,0|2,0,0]=4 791 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [0,2,0,0,0,0|2,0,0]=4 792 B7R0.2 CCC(C)NC(=O)C 11a_100000209981_100015343762 [0,2,0,0,0,0|2,0,0]=4 793 B7R0.2 CCC(C)NC(=O)C 1626a_100000209981_100015343762 [0,2,0,0,0,0|2,0,0]=4 794 B7R0.2 CCC(C)NC(=O)C 240690a_100000209981_100015343762 [0,2,0,0,0,0|2,0,0]=4 795 B7R0.2 CCC(C)NC(=O)C 527a_100000209981_100103153847 [0,2,0,0,0,0|2,0,0]=4 796 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,2,0,0,0,0|1,0,0]=3 797 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,2,0,0,0,0|1,0,0]=3 798 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,2,0,0,0,0|1,0,0]=3 799 B7R0.2 CCN(C)CC(=O)C 1458a_100116209913_200000210301 [0,2,0,0,0,0|2,0,0]=4 800 B7R0.2 CCN(C)CC(=O)N 2230a_100000225621_100000747473 [0,2,0,0,0,0|2,0,0]=4 801 B7R0.2 CCN(C)CC(=O)N 2230a_100000739694_100000210202 [0,2,0,0,0,0|2,0,0]=4 802 B7R0.2 CCN(C)CC(=O)N 269982a_100000225621_100000187820 [0,2,0,0,0,0|2,0,0]=4 803 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,2,0,0,0,0|1,0,0]=3 804 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,2,0,0,0,0|1,0,0]=3 805 B7R0.2 CCN(C)CC(=O)[13CH3] 1458a_100116209913_200025704644 [0,2,0,0,0,0|2,0,0]=4 806 B7R0.2 CCN(C)CC(=O)[O-] 269982a_100000225621_100020667443 [0,2,0,0,0,0|1,0,1]=4 807 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,2,0,0,0,0|1,0,0]=3 808 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [0,2,0,0,0,0|2,0,0]=4 809 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,2,0,0,0,0|1,0,0]=3 810 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,2,0,0,0,0|0,0,1]=3 811 B7R0.2 CNC(=O)CC(C)C 11a_106832991635_100000210554 [0,2,0,0,0,0|2,0,0]=4 812 B7R0.2 CNC(=O)CC(C)C 1626a_100102657272_100000210554 [0,2,0,0,0,0|2,0,0]=4 813 B7R0.2 CNC(=O)CC(C)C 240690a_100102657272_100000210554 [0,2,0,0,0,0|2,0,0]=4 814 B7R0.2 CNC(=O)CC(C)C 527a_100102657272_100000210554 [0,2,0,0,0,0|2,0,0]=4 815 B7R0.2 CNC(=O)C[C@@H](C)O 240690a_100102657272_100011933948 [0,2,0,0,0,0|1,0,0]=3 816 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [0,2,0,0,0,0|0,0,2]=4 817 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [0,2,0,0,0,0|0,0,2]=4 818 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [0,2,0,0,0,0|0,0,2]=4 819 B7R0.2 COC(=O)CN(C)C 2230a_100000198492_200000210301 [0,2,0,0,0,0|2,0,0]=4 820 B7R0.2 COC(=O)CN(C)C 2230a_100102631434_100000747449 [0,2,0,0,0,0|2,0,0]=4 821 B7R0.2 COC(=O)CN(C)C 269982a_100102631434_100000747449 [0,2,0,0,0,0|2,0,0]=4 822 B7R0.2 COC(=O)CN(C)[13CH3] 2230a_100000198492_200025704644 [0,2,0,0,0,0|2,0,0]=4 823 B7R0.2 C[C@@H](O)CC(=O)CF 1458a_100011933948_100015361967 [0,2,0,0,0,0|1,0,0]=3 824 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [0,2,0,0,0,0|2,0,0]=4 825 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,2,0,0,0,0|1,0,0]=3 826 B7R0.2 O=C(CO)CC(F)F 1458a_100000210174_100011934356 [0,2,0,0,0,0|1,0,0]=3 827 B7R0.2 O=C(CO)C[N+](=O)[O-] 1458a_100000210174_100000761209 [0,2,0,0,0,0|1,0,1]=4 828 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,2,0,0,0,0|0,0,1]=3 829 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,2,0,0,0,0|0,0,1]=3 830 B7R0.3 C#CC(=O)CCC#N 1458a_100000211873_100011215226 [0,2,0,0,0,0|2,0,0]=4 831 B7R0.3 C#CC(=O)CCC=C 1458a_100000211873_100000754431 [0,2,0,0,0,0|2,0,0]=4 832 B7R0.3 C#CC(=O)CCCC 1458a_100000211873_100000210211 [0,2,0,0,0,0|2,0,0]=4 833 B7R0.3 C#CC(=O)CCCF 1458a_100000211873_100011934791 [0,2,0,0,0,0|2,0,0]=4 834 B7R0.3 C#CC(=O)CCCO 1458a_100000211873_100011215043 [0,2,0,0,0,0|1,0,0]=3 835 B7R0.3 C#CC(=O)CCOC 1458a_100000211873_100000233755 [0,2,0,0,0,0|1,0,0]=3 836 B7R0.3 C#CC(=O)CCSC 1458a_100000211873_100000751147 [0,2,0,0,0,0|1,1,0]=4 837 B7R0.3 C#CCCC(=O)C#C 1458a_100000211873_100000753159 [0,2,0,0,0,0|2,0,0]=4 838 B7R0.3 C#CCCC(=O)C=C 1458a_100000185746_100000753159 [0,2,0,0,0,0|2,0,0]=4 839 B7R0.3 C#CCCC(=O)CC 1458a_100000210414_100000753159 [0,2,0,0,0,0|2,0,0]=4 840 B7R0.3 C#CCCC(=O)CC 1458a_100000692101_100000210202 [0,2,0,0,0,0|2,0,0]=4 841 B7R0.3 C#CCCC(=O)CF 1458a_100000692101_100015361967 [0,2,0,0,0,0|2,0,0]=4 842 B7R0.3 C#CCCC(=O)CO 1458a_100000210174_100000753159 [0,2,0,0,0,0|1,0,0]=3 843 B7R0.3 C#CCCC(=O)NC 11a_106832991635_100000692101 [0,2,0,0,0,0|2,0,0]=4 844 B7R0.3 C#CCCC(=O)NC 1626a_100102657272_100000692101 [0,2,0,0,0,0|2,0,0]=4 845 B7R0.3 C#CCCC(=O)NC 240690a_100102657272_100000692101 [0,2,0,0,0,0|2,0,0]=4 846 B7R0.3 C#CCCC(=O)NC 527a_100102657272_100000692101 [0,2,0,0,0,0|2,0,0]=4 847 B7R0.3 C#CCNC(=O)CO 240690a_100000212058_100000210174 [0,2,0,0,0,0|1,0,1]=4 848 B7R0.3 C#CCNC(=O)CO 527a_100000212058_100000210174 [0,2,0,0,0,0|1,0,1]=4 849 B7R0.3 C/C=C/CC(=O)CO 1458a_100000210174_100102629194 [0,2,0,0,0,0|1,0,1]=4 850 B7R0.3 C=CC(=O)CCC#N 1458a_100000185746_100011215226 [0,2,0,0,0,0|2,0,0]=4 851 B7R0.3 C=CC(=O)CCCC 1458a_100000185746_100000210211 [0,2,0,0,0,0|2,0,0]=4 852 B7R0.3 C=CC(=O)CCCF 1458a_100000185746_100011934791 [0,2,0,0,0,0|2,0,0]=4 853 B7R0.3 C=CC(=O)CCCO 1458a_100000185746_100011215043 [0,2,0,0,0,0|1,0,0]=3 854 B7R0.3 C=CC(=O)CCOC 1458a_100000185746_100000233755 [0,2,0,0,0,0|1,0,0]=3 855 B7R0.3 C=CC(=O)CCSC 1458a_100000185746_100000751147 [0,2,0,0,0,0|1,1,0]=4 856 B7R0.3 C=CC(=O)NCCC 1626a_100020643023_100000185746 [0,2,0,0,0,0|2,0,0]=4 857 B7R0.3 C=CC(=O)NCCC 240690a_100020643023_200121576911 [0,2,0,0,0,0|2,0,0]=4 858 B7R0.3 C=CC(=O)NCCF 1626a_100000724931_100000185746 [0,2,0,0,0,0|2,0,0]=4 859 B7R0.3 C=CC(=O)NCCF 240690a_100000724931_200121576911 [0,2,0,0,0,0|2,0,0]=4 860 B7R0.3 C=CC(=O)NCCO 240690a_100000210304_200121576911 [0,2,0,0,0,0|1,0,0]=3 861 B7R0.3 C=CCCC(=O)C=C 1458a_100000185746_100000754431 [0,2,0,0,0,0|2,0,0]=4 862 B7R0.3 C=CCCC(=O)CC 1458a_100000210414_100000754431 [0,2,0,0,0,0|2,0,0]=4 863 B7R0.3 C=CCCC(=O)CC 1458a_100000749702_100000210202 [0,2,0,0,0,0|2,0,0]=4 864 B7R0.3 C=CCCC(=O)CF 1458a_100000749702_100015361967 [0,2,0,0,0,0|2,0,0]=4 865 B7R0.3 C=CCCC(=O)CO 1458a_100000210174_100000754431 [0,2,0,0,0,0|1,0,0]=3 866 B7R0.3 C=CCCC(=O)NC 11a_106832991635_100000749702 [0,2,0,0,0,0|2,0,0]=4 867 B7R0.3 C=CCCC(=O)NC 1626a_100102657272_100000749702 [0,2,0,0,0,0|2,0,0]=4 868 B7R0.3 C=CCCC(=O)NC 240690a_100102657272_100000749702 [0,2,0,0,0,0|2,0,0]=4 869 B7R0.3 C=CCCC(=O)NC 527a_100102657272_100000749702 [0,2,0,0,0,0|2,0,0]=4 870 B7R0.3 C=CCNC(=O)CO 240690a_100020586998_100000210174 [0,2,0,0,0,0|1,0,1]=4 871 B7R0.3 C=CCNC(=O)CO 527a_100020586998_100000210174 [0,2,0,0,0,0|1,0,1]=4 872 B7R0.3 CC#CCC(=O)CO 1458a_100000210174_100000748600 [0,2,0,0,0,0|1,0,1]=4 873 B7R0.3 CC(CO)NCCO 2230a_100016997473_100012180447 [0,2,0,0,0,0|1,0,1]=4 874 B7R0.3 CC(CO)NCCO 34a_100016990907_100012180447 [0,2,0,0,0,0|1,0,1]=4 875 B7R0.3 CC(CO)SCCO 62a_100012180447_100000211926 [0,2,0,0,0,0|1,0,1]=4 876 B7R0.3 CC=CCC(=O)CO 1458a_100000210174_100000070051 [0,2,0,0,0,0|1,0,1]=4 877 B7R0.3 CCC(=O)C#CCO 1458a_100000049017_100000210202 [0,2,0,0,0,0|1,0,1]=4 878 B7R0.3 CCC(=O)CCC#N 1458a_100000210414_100011215226 [0,2,0,0,0,0|2,0,0]=4 879 B7R0.3 CCC(=O)CCC#N 1458a_100011934036_100000210202 [0,2,0,0,0,0|2,0,0]=4 880 B7R0.3 CCC(=O)CCCF 1458a_100000210414_100011934791 [0,2,0,0,0,0|2,0,0]=4 881 B7R0.3 CCC(=O)CCCO 1458a_100000210414_100011215043 [0,2,0,0,0,0|1,0,0]=3 882 B7R0.3 CCC(=O)CCOC 1458a_100000210414_100000233755 [0,2,0,0,0,0|1,0,0]=3 883 B7R0.3 CCC(=O)CCOC 1458a_100000749529_100000210202 [0,2,0,0,0,0|1,0,0]=3 884 B7R0.3 CCC(=O)CCSC 1458a_100000174002_100000210202 [0,2,0,0,0,0|1,1,0]=4 885 B7R0.3 CCC(=O)CCSC 1458a_100000210414_100000751147 [0,2,0,0,0,0|1,1,0]=4 886 B7R0.3 CCC(=O)COCF 34a_100000725409_100015361967 [0,2,0,0,0,0|2,0,0]=4 887 B7R0.3 CCC(=O)CSCF 62a_100000747405_100015361967 [0,2,0,0,0,0|2,0,0]=4 888 B7R0.3 CCC(=O)CSCF 62a_100015361967_100000747405 [0,2,0,0,0,0|2,0,0]=4 889 B7R0.3 CCC(=O)NCCF 11a_100000724931_100000210414 [0,2,0,0,0,0|2,0,0]=4 890 B7R0.3 CCC(=O)NCCF 1626a_100000724931_100000210414 [0,2,0,0,0,0|2,0,0]=4 891 B7R0.3 CCC(=O)NCCF 240690a_100000724931_100000210414 [0,2,0,0,0,0|2,0,0]=4 892 B7R0.3 CCC(=O)NCCF 527a_100000724931_100000210414 [0,2,0,0,0,0|2,0,0]=4 893 B7R0.3 CCC(=O)NCCO 240690a_100000210304_100000210414 [0,2,0,0,0,0|1,0,0]=3 894 B7R0.3 CCC(=O)NCCO 527a_100000210304_100000210414 [0,2,0,0,0,0|1,0,0]=3 895 B7R0.3 CCCCC(=O)CC 1458a_100000210183_100000210202 [0,2,0,0,0,0|2,0,0]=4 896 B7R0.3 CCCCC(=O)CC 1458a_100000210414_100000210211 [0,2,0,0,0,0|2,0,0]=4 897 B7R0.3 CCCCC(=O)CF 1458a_100000210183_100015361967 [0,2,0,0,0,0|2,0,0]=4 898 B7R0.3 CCCCC(=O)CO 1458a_100000210174_100000210211 [0,2,0,0,0,0|1,0,0]=3 899 B7R0.3 CCCCC(=O)NC 11a_106832991635_100000210183 [0,2,0,0,0,0|2,0,0]=4 900 B7R0.3 CCCCC(=O)NC 1626a_100102657272_100000210183 [0,2,0,0,0,0|2,0,0]=4 901 B7R0.3 CCCCC(=O)NC 240690a_100102657272_100000210183 [0,2,0,0,0,0|2,0,0]=4 902 B7R0.3 CCCCC(=O)NC 527a_100102657272_100000210183 [0,2,0,0,0,0|2,0,0]=4 903 B7R0.3 CCCNC(=O)CC 11a_100020643023_100000210414 [0,2,0,0,0,0|2,0,0]=4 904 B7R0.3 CCCNC(=O)CC 1626a_100020643023_100000210414 [0,2,0,0,0,0|2,0,0]=4 905 B7R0.3 CCCNC(=O)CC 240690a_100020643023_100000210414 [0,2,0,0,0,0|2,0,0]=4 906 B7R0.3 CCCNC(=O)CC 527a_100020643023_100000210414 [0,2,0,0,0,0|2,0,0]=4 907 B7R0.3 CCCNC(=O)CO 240690a_100020643023_100000210174 [0,2,0,0,0,0|1,0,0]=3 908 B7R0.3 CCCNC(=O)CO 527a_100020643023_100000210174 [0,2,0,0,0,0|1,0,0]=3 909 B7R0.3 CCCNC(=O)NC 2708a_100020643023_106832991635 [0,2,0,0,0,0|2,0,0]=4 910 B7R0.3 CCCNC(=O)NC 2708a_100102657272_100020643023 [0,2,0,0,0,0|2,0,0]=4 911 B7R0.3 CCCNC(=O)NC 273464a_100020643023_100102657272 [0,2,0,0,0,0|2,0,0]=4 912 B7R0.3 CCCNC(=O)NC 273464a_100102657272_100020643023 [0,2,0,0,0,0|2,0,0]=4 913 B7R0.3 CCCNC(=O)NC 512a_100020643023_100102657272 [0,2,0,0,0,0|2,0,0]=4 914 B7R0.3 CCCNC(=O)NC 512a_106832991638_100020643023 [0,2,0,0,0,0|2,0,0]=4 915 B7R0.3 CCNCC(=O)NC 2230a_100000693194_100000210202 [0,2,0,0,0,0|2,0,0]=4 916 B7R0.3 CCNCC(=O)NC 2230a_100015525214_100000183359 [0,2,0,0,0,0|2,0,0]=4 917 B7R0.3 CCNCC(=O)OC 2230a_100015525214_100000747449 [0,2,0,0,0,0|1,0,0]=3 918 B7R0.3 CCNNC(=O)CO 22a_100000756455_100000210174 [0,2,0,0,0,0|2,0,0]=4 919 B7R0.3 CCOCC(=O)CC 1458a_100000211967_100000210202 [0,2,0,0,0,0|2,0,0]=4 920 B7R0.3 CCOCC(=O)CC 34a_100000725409_100000210202 [0,2,0,0,0,0|2,0,0]=4 921 B7R0.3 CCOCC(=O)CF 1458a_100000211967_100015361967 [0,2,0,0,0,0|2,0,0]=4 922 B7R0.3 CCOCC(=O)NC 11a_106832991635_100000211967 [0,2,0,0,0,0|2,0,0]=4 923 B7R0.3 CCOCC(=O)NC 1626a_100102657272_100000211967 [0,2,0,0,0,0|2,0,0]=4 924 B7R0.3 CCOCC(=O)NC 240690a_100102657272_100000211967 [0,2,0,0,0,0|2,0,0]=4 925 B7R0.3 CCOCC(=O)NC 34a_100000750040_100000210202 [0,2,0,0,0,0|2,0,0]=4 926 B7R0.3 CCOCC(=O)NC 34a_100121572206_100000183359 [0,2,0,0,0,0|2,0,0]=4 927 B7R0.3 CCOCC(=O)NC 527a_100102657272_100000211967 [0,2,0,0,0,0|2,0,0]=4 928 B7R0.3 CCOCC(=O)OC 34a_100121572206_100000747449 [0,2,0,0,0,0|1,0,0]=3 929 B7R0.3 CCSCC(=O)CC 1458a_100000230394_100000210202 [0,2,0,0,0,0|2,0,0]=4 930 B7R0.3 CCSCC(=O)CC 62a_100000210202_100000747405 [0,2,0,0,0,0|2,0,0]=4 931 B7R0.3 CCSCC(=O)CC 62a_100000747405_100000210202 [0,2,0,0,0,0|2,0,0]=4 932 B7R0.3 CCSCC(=O)CF 1458a_100000230394_100015361967 [0,2,0,0,0,0|2,0,0]=4 933 B7R0.3 CCSCC(=O)NC 11a_106832991635_100000230394 [0,2,0,0,0,0|2,0,0]=4 934 B7R0.3 CCSCC(=O)NC 1626a_100102657272_100000230394 [0,2,0,0,0,0|2,0,0]=4 935 B7R0.3 CCSCC(=O)NC 240690a_100102657272_100000230394 [0,2,0,0,0,0|2,0,0]=4 936 B7R0.3 CCSCC(=O)NC 527a_100102657272_100000230394 [0,2,0,0,0,0|2,0,0]=4 937 B7R0.3 CCSCC(=O)NC 62a_100000183359_100000210202 [0,2,0,0,0,0|2,0,0]=4 938 B7R0.3 CCSCC(=O)NC 62a_100000210202_100000183359 [0,2,0,0,0,0|2,0,0]=4 939 B7R0.3 CCSCC(=O)OC 62a_100000210202_100000747449 [0,2,0,0,0,0|1,0,0]=3 940 B7R0.3 CCSCC(=O)OC 62a_100000747449_100000210202 [0,2,0,0,0,0|1,0,0]=3 941 B7R0.3 CNC(=O)CCC#N 11a_106832991635_100011934036 [0,2,0,0,0,0|2,0,0]=4 942 B7R0.3 CNC(=O)CCC#N 1626a_100102657272_100011934036 [0,2,0,0,0,0|2,0,0]=4 943 B7R0.3 CNC(=O)CCC#N 240690a_100102657272_100011934036 [0,2,0,0,0,0|2,0,0]=4 944 B7R0.3 CNC(=O)CCC#N 527a_100102657272_100011934036 [0,2,0,0,0,0|2,0,0]=4 945 B7R0.3 CNC(=O)CCN[13CH3] 2230a_100000738227_200025704644 [0,2,0,0,0,0|2,0,0]=4 946 B7R0.3 CNC(=O)CCN[13CH3] 34a_100000738227_200025704644 [0,2,0,0,0,0|2,0,0]=4 947 B7R0.3 CNC(=O)CCOC 11a_106832991635_100000749529 [0,2,0,0,0,0|1,0,0]=3 948 B7R0.3 CNC(=O)CCOC 1626a_100102657272_100000749529 [0,2,0,0,0,0|1,0,0]=3 949 B7R0.3 CNC(=O)CCOC 240690a_100102657272_100000749529 [0,2,0,0,0,0|1,0,0]=3 950 B7R0.3 CNC(=O)CCOC 34a_100000754576_200000210301 [0,2,0,0,0,0|1,0,0]=3 951 B7R0.3 CNC(=O)CCOC 34a_100138415774_100012179268 [0,2,0,0,0,0|1,0,0]=3 952 B7R0.3 CNC(=O)CCOC 527a_100102657272_100000749529 [0,2,0,0,0,0|1,0,0]=3 953 B7R0.3 CNC(=O)CCO[13CH3] 34a_100000754576_200025704644 [0,2,0,0,0,0|1,0,0]=3 954 B7R0.3 CNC(=O)CCSC 11a_106832991635_100000174002 [0,2,0,0,0,0|1,1,0]=4 955 B7R0.3 CNC(=O)CCSC 1626a_100102657272_100000174002 [0,2,0,0,0,0|1,1,0]=4 956 B7R0.3 CNC(=O)CCSC 240690a_100102657272_100000174002 [0,2,0,0,0,0|1,1,0]=4 957 B7R0.3 CNC(=O)CCSC 527a_100102657272_100000174002 [0,2,0,0,0,0|1,1,0]=4 958 B7R0.3 CNC(=O)CCSC 62a_100000737683_200000210301 [0,2,0,0,0,0|1,1,0]=4 959 B7R0.3 CNC(=O)CCSC 62a_200000210301_100000737683 [0,2,0,0,0,0|1,1,0]=4 960 B7R0.3 CNC(=O)CCS[13CH3] 62a_100000737683_200025704644 [0,2,0,0,0,0|1,1,0]=4 961 B7R0.3 CNC(=O)CCS[13CH3] 62a_200025704644_100000737683 [0,2,0,0,0,0|1,1,0]=4 962 B7R0.3 CNC(=O)COCF 34a_100000750040_100015361967 [0,2,0,0,0,0|2,0,0]=4 963 B7R0.3 CNC(=O)CSCF 62a_100000183359_100015361967 [0,2,0,0,0,0|2,0,0]=4 964 B7R0.3 CNC(=O)CSCF 62a_100015361967_100000183359 [0,2,0,0,0,0|2,0,0]=4 965 B7R0.3 CNC(=O)NCCF 2708a_100102657272_100000724931 [0,2,0,0,0,0|2,0,0]=4 966 B7R0.3 CNC(=O)NCCF 273464a_100000724931_100102657272 [0,2,0,0,0,0|2,0,0]=4 967 B7R0.3 CNC(=O)NCCF 273464a_100102657272_100000724931 [0,2,0,0,0,0|2,0,0]=4 968 B7R0.3 CNC(=O)NCCF 512a_106832991638_100000724931 [0,2,0,0,0,0|2,0,0]=4 969 B7R0.3 CNC(=O)NCCO 2708a_100102657272_100000210304 [0,2,0,0,0,0|1,0,0]=3 970 B7R0.3 CNC(=O)NCCO 273464a_100000210304_100102657272 [0,2,0,0,0,0|1,0,0]=3 971 B7R0.3 CNC(=O)NCCO 273464a_100102657272_100000210304 [0,2,0,0,0,0|1,0,0]=3 972 B7R0.3 CNC(=O)NCCO 512a_106832991638_100000210304 [0,2,0,0,0,0|1,0,0]=3 973 B7R0.3 CNCCC(=O)NC 2230a_100000738227_200000210301 [0,2,0,0,0,0|2,0,0]=4 974 B7R0.3 CNCCC(=O)NC 2230a_106832991635_100000737683 [0,2,0,0,0,0|2,0,0]=4 975 B7R0.3 CNCCC(=O)NC 34a_100000738227_200000210301 [0,2,0,0,0,0|2,0,0]=4 976 B7R0.3 CNCCC(=O)NC 34a_100102657272_100012179268 [0,2,0,0,0,0|2,0,0]=4 977 B7R0.3 CNCCC(=O)NC 7a_106832991635_100000737683 [0,2,0,0,0,0|2,0,0]=4 978 B7R0.3 CNCCC(=O)OC 2230a_106832991635_100000204255 [0,2,0,0,0,0|1,0,0]=3 979 B7R0.3 CNCCC(=O)OC 34a_100102657272_100000742370 [0,2,0,0,0,0|1,0,0]=3 980 B7R0.3 CNCCC(=O)OC 7a_106832991635_100000204255 [0,2,0,0,0,0|1,0,0]=3 981 B7R0.3 COC(=O)CCSC 62a_100000204255_200000210301 [0,2,0,0,0,0|0,1,0]=3 982 B7R0.3 COC(=O)CCSC 62a_200000210301_100000204255 [0,2,0,0,0,0|0,1,0]=3 983 B7R0.3 COC(=O)CCS[13CH3] 62a_100000204255_200025704644 [0,2,0,0,0,0|0,1,0]=3 984 B7R0.3 COC(=O)CCS[13CH3] 62a_200025704644_100000204255 [0,2,0,0,0,0|0,1,0]=3 985 B7R0.3 COC(=O)CSCF 62a_100000747449_100015361967 [0,2,0,0,0,0|1,0,0]=3 986 B7R0.3 COC(=O)CSCF 62a_100015361967_100000747449 [0,2,0,0,0,0|1,0,0]=3 987 B7R0.3 COC(=O)OCSC 62a_200000210301_100000139417 [0,2,0,0,0,0|1,1,0]=4 988 B7R0.3 COC(=O)OCS[13CH3] 62a_200025704644_100000139417 [0,2,0,0,0,0|1,1,0]=4 989 B7R0.3 COC(C)CCO[13CH3] 7a_100000764861_200025704644 [0,2,0,0,0,0|1,0,1]=4 990 B7R0.3 COC(C)SCCO 62a_100000211926_100009879195 [0,2,0,0,0,0|1,0,1]=4 991 B7R0.3 COC(C)SCCO 62a_100009879195_100000211926 [0,2,0,0,0,0|1,0,1]=4 992 B7R0.3 COCCC(=NO)N 34a_100000749954_200000210301 [0,2,0,0,0,0|1,0,0]=3 993 B7R0.3 COCCC(=O)CF 1458a_100000749529_100015361967 [0,2,0,0,0,0|1,0,0]=3 994 B7R0.3 COCCC(=O)CO 1458a_100000210174_100000233755 [0,2,0,0,0,0|0,0,0]=2 995 B7R0.3 COCCC(=O)OC 34a_100138415774_100000742370 [0,2,0,0,0,0|0,0,0]=2 996 B7R0.3 COCCC(C)OC 7a_100000764861_200000210301 [0,2,0,0,0,0|1,0,1]=4 997 B7R0.3 CSCCC(=O)CF 1458a_100000174002_100015361967 [0,2,0,0,0,0|1,1,0]=4 998 B7R0.3 CSCCC(=O)CO 1458a_100000210174_100000751147 [0,2,0,0,0,0|0,1,0]=3 999 B7R0.3 C[C@H](CO)NCCO 2230a_100000737577_100000211926 [0,2,0,0,0,0|1,0,1]=4 1000 B7R0.3 C[C@H](CO)SCCO 62a_100000211926_100016084084 [0,2,0,0,0,0|1,0,1]=4 1001 B7R0.3 C[C@H](CO)SCCO 62a_100016084084_100000211926 [0,2,0,0,0,0|1,0,1]=4 1002 B7R0.3 N#CCCC(=O)CF 1458a_100011934036_100015361967 [0,2,0,0,0,0|2,0,0]=4 1003 B7R0.3 N#CCCC(=O)CO 1458a_100000210174_100011215226 [0,2,0,0,0,0|1,0,0]=3 1004 B7R0.3 N#CCNC(=O)CO 527a_100000734998_100000210174 [0,2,0,0,0,0|1,0,1]=4 1005 B7R0.3 O=C(C#CCO)CF 1458a_100000049017_100015361967 [0,2,0,0,0,0|1,0,1]=4 1006 B7R0.3 O=C(CO)CCCF 1458a_100000210174_100011934791 [0,2,0,0,0,0|1,0,0]=3 1007 B7R0.3 O=C(CO)CCCO 1458a_100000210174_100011215043 [0,2,0,0,0,0|0,0,0]=2 1008 B7R0.3 O=C(CO)NCCF 240690a_100000724931_100000210174 [0,2,0,0,0,0|1,0,0]=3 1009 B7R0.3 O=C(CO)NCCF 527a_100000724931_100000210174 [0,2,0,0,0,0|1,0,0]=3 1010 B7R0.3 O=C(CO)NCCO 240690a_100000210304_100000210174 [0,2,0,0,0,0|0,0,0]=2 1011 B7R0.3 O=C(CO)NCCO 527a_100000210304_100000210174 [0,2,0,0,0,0|0,0,0]=2 1012 B7R0.3 [13CH3]OCCC(=NO)N 34a_100000749954_200025704644 [0,2,0,0,0,0|1,0,0]=3 1013 B7R0.5 C#CCC(=O)C(O)O 1458a_100000233687_100000184674 [0,2,0,0,0,0|1,0,1]=4 1014 B7R0.5 C#CCC(=O)[C@@H](C)O 1458a_100000717761_100000184674 [0,2,0,0,0,0|1,0,1]=4 1015 B7R0.5 C#CCC(=O)[C@H](C)O 1458a_217856618621_100000184674 [0,2,0,0,0,0|1,0,1]=4 1016 B7R0.5 C=C(C)C(=O)CCC 1458a_100000185857_100000210303 [0,2,0,0,0,0|2,0,0]=4 1017 B7R0.5 C=C(C)C(=O)CCF 1458a_100000185857_100011217306 [0,2,0,0,0,0|2,0,0]=4 1018 B7R0.5 C=C(C)C(=O)CCO 1458a_100000185857_100000211926 [0,2,0,0,0,0|1,0,0]=3 1019 B7R0.5 C=CCC(=O)C(O)O 1458a_100000233687_100000210623 [0,2,0,0,0,0|1,0,1]=4 1020 B7R0.5 C=CCC(=O)[C@@H](C)O 1458a_100000717761_100000210623 [0,2,0,0,0,0|1,0,1]=4 1021 B7R0.5 C=CCC(=O)[C@H](C)O 1458a_217856618621_100000210623 [0,2,0,0,0,0|1,0,1]=4 1022 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [0,2,0,0,0,0|2,0,0]=4 1023 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [0,2,0,0,0,0|2,0,0]=4 1024 B7R0.5 CC(=O)C(C)CC#N 1458a_100000070787_100009813641 [0,2,0,0,0,0|2,0,0]=4 1025 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [0,2,0,0,0,0|1,0,0]=3 1026 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [0,2,0,0,0,0|1,0,0]=3 1027 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [0,2,0,0,0,0|1,0,0]=3 1028 B7R0.5 CC(=O)C(C)OCF 34a_100000212229_100015361967 [0,2,0,0,0,0|2,0,0]=4 1029 B7R0.5 CC(=O)C(C)SCF 62a_100009814033_100015361967 [0,2,0,0,0,0|2,0,0]=4 1030 B7R0.5 CC(=O)C(C)SCF 62a_100015361967_100009814033 [0,2,0,0,0,0|2,0,0]=4 1031 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [0,2,0,0,0,0|1,0,0]=3 1032 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [0,2,0,0,0,0|1,0,0]=3 1033 B7R0.5 CC(C)C(=O)CCF 1458a_100000210198_100011217306 [0,2,0,0,0,0|2,0,0]=4 1034 B7R0.5 CC(C)C(=O)CCO 1458a_100000210198_100000211926 [0,2,0,0,0,0|1,0,0]=3 1035 B7R0.5 CC(C)C(=O)CCO 1458a_100011216618_100000210206 [0,2,0,0,0,0|1,0,0]=3 1036 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,2,0,0,0,0|1,0,0]=3 1037 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 34a_100000039676_200025704644 [0,2,0,0,0,0|1,0,1]=4 1038 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 7a_100000039676_200025704644 [0,2,0,0,0,0|1,0,1]=4 1039 B7R0.5 CC(F)C(=O)CCF 1458a_100000062450_100011217306 [0,2,0,0,0,0|2,0,0]=4 1040 B7R0.5 CC(F)C(=O)CCO 1458a_100000062450_100000211926 [0,2,0,0,0,0|1,0,0]=3 1041 B7R0.5 CC(SCF)C(=O)N 62a_100000702099_100015361967 [0,2,0,0,0,0|2,0,0]=4 1042 B7R0.5 CC(SCF)C(=O)N 62a_100015361967_100000702099 [0,2,0,0,0,0|2,0,0]=4 1043 B7R0.5 CCCC(=O)C(C)C 1458a_100000210198_100000210303 [0,2,0,0,0,0|2,0,0]=4 1044 B7R0.5 CCCC(=O)C(C)C 1458a_100000211992_100000210206 [0,2,0,0,0,0|2,0,0]=4 1045 B7R0.5 CCCC(=O)C(C)F 1458a_100000062450_100000210303 [0,2,0,0,0,0|2,0,0]=4 1046 B7R0.5 CCCC(=O)C(O)O 1458a_100000233687_100000210303 [0,2,0,0,0,0|1,0,0]=3 1047 B7R0.5 CCCC(=O)N(C)C 11a_100102631434_100000211992 [0,2,0,0,0,0|2,0,0]=4 1048 B7R0.5 CCCC(=O)N(C)C 1626a_100102631434_100000211992 [0,2,0,0,0,0|2,0,0]=4 1049 B7R0.5 CCCC(=O)N(C)C 240690a_100102631434_100000211992 [0,2,0,0,0,0|2,0,0]=4 1050 B7R0.5 CCCC(=O)N(C)C 527a_100102631434_100000211992 [0,2,0,0,0,0|2,0,0]=4 1051 B7R0.5 CCCC(=O)[C@@H](C)O 1458a_100000717761_100000210303 [0,2,0,0,0,0|1,0,0]=3 1052 B7R0.5 CCCC(=O)[C@H](C)O 1458a_217856618621_100000210303 [0,2,0,0,0,0|1,0,0]=3 1053 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [0,2,0,0,0,0|2,0,0]=4 1054 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [0,2,0,0,0,0|2,0,0]=4 1055 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [0,2,0,0,0,0|2,0,0]=4 1056 B7R0.5 CCCN(C)C(=O)C 11a_100000747261_100015343762 [0,2,0,0,0,0|2,0,0]=4 1057 B7R0.5 CCCN(C)C(=O)C 1626a_100000747261_100015343762 [0,2,0,0,0,0|2,0,0]=4 1058 B7R0.5 CCCN(C)C(=O)C 240690a_100000747261_100015343762 [0,2,0,0,0,0|2,0,0]=4 1059 B7R0.5 CCCN(C)C(=O)C 527a_100000747261_100103153847 [0,2,0,0,0,0|2,0,0]=4 1060 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [0,2,0,0,0,0|1,0,1]=4 1061 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [0,2,0,0,0,0|1,0,1]=4 1062 B7R0.5 CCNC(=O)C(O)O 240690a_100015525214_100000233687 [0,2,0,0,0,0|2,0,0]=4 1063 B7R0.5 CCNC(=O)[C@@H](C)O 240690a_100015525214_100000717761 [0,2,0,0,0,0|2,0,0]=4 1064 B7R0.5 CCNC(=O)[C@H](C)O 240690a_100015525214_217856618621 [0,2,0,0,0,0|2,0,0]=4 1065 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [0,2,0,0,0,0|2,0,0]=4 1066 B7R0.5 CCNC(C)C(=O)N 2230a_100015525214_100000702099 [0,2,0,0,0,0|2,0,0]=4 1067 B7R0.5 CCNC(F)C(=O)N 2230a_100015525214_100009813875 [0,2,0,0,0,0|2,0,0]=4 1068 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,2,0,0,0,0|1,0,0]=3 1069 B7R0.5 CCN[C@H](C)C(=O)N 2230a_100000119354_100000210202 [0,2,0,0,0,0|2,0,0]=4 1070 B7R0.5 CCN[C@H](C)C(=O)N 34a_100000119354_100000210202 [0,2,0,0,0,0|2,0,0]=4 1071 B7R0.5 CCOC(C)C(=O)C 1458a_100000739345_200000210301 [0,2,0,0,0,0|2,0,0]=4 1072 B7R0.5 CCOC(C)C(=O)C 34a_100000212229_100000210202 [0,2,0,0,0,0|2,0,0]=4 1073 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [0,2,0,0,0,0|2,0,0]=4 1074 B7R0.5 CCOC(C)C(=O)[13CH3] 1458a_100000739345_200025704644 [0,2,0,0,0,0|2,0,0]=4 1075 B7R0.5 CCOC(F)C(=O)N 34a_100121572206_100009813875 [0,2,0,0,0,0|2,0,0]=4 1076 B7R0.5 CCOC(F)C(=O)[O-] 34a_100121572206_100020610796 [0,2,0,0,0,0|1,0,1]=4 1077 B7R0.5 CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210202 [0,2,0,0,0,0|1,0,1]=4 1078 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [0,2,0,0,0,0|2,0,0]=4 1079 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [0,2,0,0,0,0|2,0,0]=4 1080 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [0,2,0,0,0,0|2,0,0]=4 1081 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [0,2,0,0,0,0|2,0,0]=4 1082 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [0,2,0,0,0,0|2,0,0]=4 1083 B7R0.5 CCSC(C)C(=O)N 62a_100000210202_100000702099 [0,2,0,0,0,0|2,0,0]=4 1084 B7R0.5 CCSC(C)C(=O)N 62a_100000702099_100000210202 [0,2,0,0,0,0|2,0,0]=4 1085 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [0,2,0,0,0,0|2,0,0]=4 1086 B7R0.5 CCSC(F)C(=O)N 62a_100000210202_100009813875 [0,2,0,0,0,0|2,0,0]=4 1087 B7R0.5 CCSC(F)C(=O)N 62a_100009813875_100000210202 [0,2,0,0,0,0|2,0,0]=4 1088 B7R0.5 CCSC(F)C(=O)[O-] 62a_100000210202_100020610796 [0,2,0,0,0,0|1,0,1]=4 1089 B7R0.5 CCSC(F)C(=O)[O-] 62a_100020610796_100000210202 [0,2,0,0,0,0|1,0,1]=4 1090 B7R0.5 CN(C)C(=O)CCO 240690a_100102631434_100011216618 [0,2,0,0,0,0|1,0,0]=3 1091 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,2,0,0,0,0|1,0,0]=3 1092 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,2,0,0,0,0|1,0,0]=3 1093 B7R0.5 COCC(=O)C(=O)C 34a_100138415774_100011261029 [0,2,0,0,0,0|1,0,1]=4 1094 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [0,2,0,0,0,0|1,0,0]=3 1095 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [0,2,0,0,0,0|1,0,0]=3 1096 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [0,2,0,0,0,0|1,0,0]=3 1097 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [0,2,0,0,0,0|1,0,0]=3 1098 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [0,2,0,0,0,0|1,0,0]=3 1099 B7R0.5 COCC(C)[N+](=O)[O-] 34a_100000039676_200000210301 [0,2,0,0,0,0|1,0,1]=4 1100 B7R0.5 COCC(C)[N+](=O)[O-] 7a_100000039676_200000210301 [0,2,0,0,0,0|1,0,1]=4 1101 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,2,0,0,0,0|1,0,0]=3 1102 B7R0.5 CSCC(C)C(=O)C 1458a_100000753918_200000210301 [0,2,0,0,0,0|1,1,0]=4 1103 B7R0.5 CSCC(C)C(=O)[13CH3] 1458a_100000753918_200025704644 [0,2,0,0,0,0|1,1,0]=4 1104 B7R0.5 C[C@@H](NCF)C(=O)N 34a_100000119354_100015361967 [0,2,0,0,0,0|2,0,0]=4 1105 B7R0.5 C[C@@H](O)C(=O)CC#N 1458a_100000717761_100011214920 [0,2,0,0,0,0|1,0,1]=4 1106 B7R0.5 C[C@@H](O)C(=O)CCF 1458a_100000717761_100011217306 [0,2,0,0,0,0|1,0,0]=3 1107 B7R0.5 C[C@@H](O)C(=O)CCO 1458a_100000717761_100000211926 [0,2,0,0,0,0|0,0,0]=2 1108 B7R0.5 C[C@@H](OCF)C(=O)N 34a_100000731257_100015361967 [0,2,0,0,0,0|2,0,0]=4 1109 B7R0.5 C[C@@H](OCF)C(=O)N 7a_100000731257_100015361967 [0,2,0,0,0,0|2,0,0]=4 1110 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,2,0,0,0,0|1,0,0]=3 1111 B7R0.5 C[C@H](O)C(=O)CC#N 1458a_217856618621_100011214920 [0,2,0,0,0,0|1,0,1]=4 1112 B7R0.5 C[C@H](O)C(=O)CCF 1458a_217856618621_100011217306 [0,2,0,0,0,0|1,0,0]=3 1113 B7R0.5 C[C@H](O)C(=O)CCO 1458a_217856618621_100000211926 [0,2,0,0,0,0|0,0,0]=2 1114 B7R0.5 C[C@H](OCF)C(=O)[O-] 7a_217856618621_100015361967 [0,2,0,0,0,0|1,0,1]=4 1115 B7R0.5 N#CCC(=O)C(O)O 1458a_100000233687_100011214920 [0,2,0,0,0,0|1,0,1]=4 1116 B7R0.5 NC(=O)C(F)SCF 62a_100009813875_100015361967 [0,2,0,0,0,0|2,0,0]=4 1117 B7R0.5 NC(=O)C(F)SCF 62a_100015361967_100009813875 [0,2,0,0,0,0|2,0,0]=4 1118 B7R0.5 O=C(CCF)C(O)O 1458a_100000233687_100011217306 [0,2,0,0,0,0|1,0,0]=3 1119 B7R0.5 O=C(CCO)C(O)O 1458a_100000233687_100000211926 [0,2,0,0,0,0|0,0,0]=2 1120 B7R0.5 O=C([O-])C(F)SCF 62a_100015361967_100020610796 [0,2,0,0,0,0|1,0,1]=4 1121 B7R0.5 O=C([O-])C(F)SCF 62a_100020610796_100015361967 [0,2,0,0,0,0|1,0,1]=4 1122 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,2,0,0,0,0|1,0,0]=3 1123 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,2,0,0,0,0|1,0,0]=3 1124 B7R0.7 C#CCC(=O)CCC 1458a_100000211992_100000184674 [0,2,0,0,0,0|2,0,0]=4 1125 B7R0.7 C#CCC(=O)CCC 1458a_100011220946_100000210303 [0,2,0,0,0,0|2,0,0]=4 1126 B7R0.7 C#CCC(=O)CCF 1458a_100011220946_100011217306 [0,2,0,0,0,0|2,0,0]=4 1127 B7R0.7 C#CCC(=O)CCO 1458a_100011216618_100000184674 [0,2,0,0,0,0|1,0,0]=3 1128 B7R0.7 C#CCC(=O)CCO 1458a_100011220946_100000211926 [0,2,0,0,0,0|1,0,0]=3 1129 B7R0.7 C#CCC(=O)COC 1458a_100000210968_100000184674 [0,2,0,0,0,0|1,0,1]=4 1130 B7R0.7 C=CCC(=O)CCC 1458a_100000210193_100000210303 [0,2,0,0,0,0|2,0,0]=4 1131 B7R0.7 C=CCC(=O)CCC 1458a_100000211992_100000210623 [0,2,0,0,0,0|2,0,0]=4 1132 B7R0.7 C=CCC(=O)CCF 1458a_100000210193_100011217306 [0,2,0,0,0,0|2,0,0]=4 1133 B7R0.7 C=CCC(=O)CCO 1458a_100000210193_100000211926 [0,2,0,0,0,0|1,0,0]=3 1134 B7R0.7 C=CCC(=O)CCO 1458a_100011216618_100000210623 [0,2,0,0,0,0|1,0,0]=3 1135 B7R0.7 C=CCC(=O)COC 1458a_100000210968_100000210623 [0,2,0,0,0,0|1,0,1]=4 1136 B7R0.7 C=COC(=O)CNC 2230a_106832991635_100000036128 [0,2,0,0,0,0|2,0,0]=4 1137 B7R0.7 C=COC(=O)CNC 34a_100102657272_100000036128 [0,2,0,0,0,0|2,0,0]=4 1138 B7R0.7 C=COC(=O)COC 34a_100138415774_100000036128 [0,2,0,0,0,0|2,0,0]=4 1139 B7R0.7 C=COC(=O)CSC 62a_100000036128_200000210301 [0,2,0,0,0,0|2,0,0]=4 1140 B7R0.7 C=COC(=O)CSC 62a_200000210301_100000036128 [0,2,0,0,0,0|2,0,0]=4 1141 B7R0.7 C=COC(=O)CS[13CH3] 62a_100000036128_200025704644 [0,2,0,0,0,0|2,0,0]=4 1142 B7R0.7 C=COC(=O)CS[13CH3] 62a_200025704644_100000036128 [0,2,0,0,0,0|2,0,0]=4 1143 B7R0.7 CC#CC(=O)CCC 1458a_100000763181_100000210303 [0,2,0,0,0,0|2,0,0]=4 1144 B7R0.7 CC#CC(=O)CCF 1458a_100000763181_100011217306 [0,2,0,0,0,0|2,0,0]=4 1145 B7R0.7 CC#CC(=O)CCO 1458a_100000763181_100000211926 [0,2,0,0,0,0|1,0,0]=3 1146 B7R0.7 CC=CC(=O)CCC 1458a_100000210699_100000210303 [0,2,0,0,0,0|2,0,0]=4 1147 B7R0.7 CC=CC(=O)CCF 1458a_100000210699_100011217306 [0,2,0,0,0,0|2,0,0]=4 1148 B7R0.7 CC=CC(=O)CCO 1458a_100000210699_100000211926 [0,2,0,0,0,0|1,0,0]=3 1149 B7R0.7 CCCC(=O)C=CBr 1458a_100016273825_100000210303 [0,2,0,0,0,0|2,0,0]=4 1150 B7R0.7 CCCC(=O)C=CCl 1458a_200016279998_100000210303 [0,2,0,0,0,0|2,0,0]=4 1151 B7R0.7 CCCC(=O)C=CI 1458a_100016256311_100000210303 [0,2,0,0,0,0|2,0,0]=4 1152 B7R0.7 CCCC(=O)CC#N 1458a_100000211992_100011214920 [0,2,0,0,0,0|2,0,0]=4 1153 B7R0.7 CCCC(=O)CC#N 1458a_100051588842_100000210303 [0,2,0,0,0,0|2,0,0]=4 1154 B7R0.7 CCCC(=O)CCC 1458a_100000211992_100000210303 [0,2,0,0,0,0|2,0,0]=4 1155 B7R0.7 CCCC(=O)CCF 1458a_100000211992_100011217306 [0,2,0,0,0,0|2,0,0]=4 1156 B7R0.7 CCCC(=O)CCO 1458a_100000211992_100000211926 [0,2,0,0,0,0|1,0,0]=3 1157 B7R0.7 CCCC(=O)CCO 1458a_100011216618_100000210303 [0,2,0,0,0,0|1,0,0]=3 1158 B7R0.7 CCCC(=O)CNC 2230a_106832991635_100000747444 [0,2,0,0,0,0|2,0,0]=4 1159 B7R0.7 CCCC(=O)CNC 7a_106832991635_100000747444 [0,2,0,0,0,0|2,0,0]=4 1160 B7R0.7 CCCC(=O)COC 1458a_100000210968_100000210303 [0,2,0,0,0,0|1,0,0]=3 1161 B7R0.7 CCCC(=O)CSC 1458a_100000184570_100000210303 [0,2,0,0,0,0|1,1,0]=4 1162 B7R0.7 CCCC(=O)CSC 62a_100000747444_200000210301 [0,2,0,0,0,0|1,1,0]=4 1163 B7R0.7 CCCC(=O)CSC 62a_200000210301_100000747444 [0,2,0,0,0,0|1,1,0]=4 1164 B7R0.7 CCCC(=O)CS[13CH3] 62a_100000747444_200025704644 [0,2,0,0,0,0|1,1,0]=4 1165 B7R0.7 CCCC(=O)CS[13CH3] 62a_200025704644_100000747444 [0,2,0,0,0,0|1,1,0]=4 1166 B7R0.7 CCCC(=O)NCC 11a_100015525214_100000211992 [0,2,0,0,0,0|2,0,0]=4 1167 B7R0.7 CCCC(=O)NCC 240690a_100015525214_100000211992 [0,2,0,0,0,0|2,0,0]=4 1168 B7R0.7 CCCC(=O)NCC 527a_100015525214_100000211992 [0,2,0,0,0,0|2,0,0]=4 1169 B7R0.7 CCCC(=O)NNC 22a_100016993582_100000211992 [0,2,0,0,0,0|2,0,0]=4 1170 B7R0.7 CCNC(=O)CCO 240690a_100015525214_100011216618 [0,2,0,0,0,0|1,0,0]=3 1171 B7R0.7 CCNC(=O)COC 11a_100015525214_100000210968 [0,2,0,0,0,0|2,0,0]=4 1172 B7R0.7 CCNC(=O)COC 240690a_100015525214_100000210968 [0,2,0,0,0,0|2,0,0]=4 1173 B7R0.7 CCNC(=O)COC 34a_100138415774_100000183381 [0,2,0,0,0,0|2,0,0]=4 1174 B7R0.7 CCNC(=O)COC 527a_100015525214_100000210968 [0,2,0,0,0,0|2,0,0]=4 1175 B7R0.7 CCOC(=O)CNC 2230a_106832991635_100000188475 [0,2,0,0,0,0|2,0,0]=4 1176 B7R0.7 CCOC(=O)CNC 34a_100102657272_100000188475 [0,2,0,0,0,0|2,0,0]=4 1177 B7R0.7 CCOC(=O)CNC 7a_106832991635_100000188475 [0,2,0,0,0,0|2,0,0]=4 1178 B7R0.7 CCOC(=O)COC 34a_100138415774_100000188475 [0,2,0,0,0,0|2,0,0]=4 1179 B7R0.7 CCOC(=O)CSC 62a_100000188475_200000210301 [0,2,0,0,0,0|2,0,0]=4 1180 B7R0.7 CCOC(=O)CSC 62a_200000210301_100000188475 [0,2,0,0,0,0|2,0,0]=4 1181 B7R0.7 CCOC(=O)CS[13CH3] 62a_100000188475_200025704644 [0,2,0,0,0,0|2,0,0]=4 1182 B7R0.7 CCOC(=O)CS[13CH3] 62a_200025704644_100000188475 [0,2,0,0,0,0|2,0,0]=4 1183 B7R0.7 CCOC(C)CCO 34a_100121572206_100009893172 [0,2,0,0,0,0|1,0,1]=4 1184 B7R0.7 CN(CC=O)CCO 2230a_100000210263_200015260668 [0,2,0,0,0,0|2,0,0]=4 1185 B7R0.7 CN(CC=O)CCO 269982a_100000210263_200015260668 [0,2,0,0,0,0|2,0,0]=4 1186 B7R0.7 CN(CCO)CCO 2230a_100000210263_100000211926 [0,2,0,0,0,0|2,0,0]=4 1187 B7R0.7 CN(CCO)CCO 2230a_100000210587_200000210301 [0,2,0,0,0,0|2,0,0]=4 1188 B7R0.7 CN(CCO)CCO 269982a_100000210263_100000211926 [0,2,0,0,0,0|2,0,0]=4 1189 B7R0.7 CN(CCO)CCO 269982a_100000210587_200000210301 [0,2,0,0,0,0|2,0,0]=4 1190 B7R0.7 CNCC(=O)NCO 2230a_106832991635_100000185155 [0,2,0,0,0,0|2,0,0]=4 1191 B7R0.7 CNCC(=O)NCO 34a_100102657272_100000185155 [0,2,0,0,0,0|2,0,0]=4 1192 B7R0.7 CNCC(=O)NCO 7a_106832991635_100000185155 [0,2,0,0,0,0|2,0,0]=4 1193 B7R0.7 CNNC(=O)CCO 22a_100016993582_100011216618 [0,2,0,0,0,0|1,0,0]=3 1194 B7R0.7 COCC(=O)CC#N 1458a_100000210968_100011214920 [0,2,0,0,0,0|1,0,1]=4 1195 B7R0.7 COCC(=O)CCF 1458a_100000210968_100011217306 [0,2,0,0,0,0|1,0,0]=3 1196 B7R0.7 COCC(=O)CCO 1458a_100000210968_100000211926 [0,2,0,0,0,0|0,0,0]=2 1197 B7R0.7 COCC(=O)NCO 34a_100138415774_100000185155 [0,2,0,0,0,0|1,0,0]=3 1198 B7R0.7 COCN(C)CCO 2230a_100000210263_100000766300 [0,2,0,0,0,0|2,0,0]=4 1199 B7R0.7 COCN(C)CCO 269982a_100000210263_100000766300 [0,2,0,0,0,0|2,0,0]=4 1200 B7R0.7 CSCC(=O)CCF 1458a_100000184570_100011217306 [0,2,0,0,0,0|1,1,0]=4 1201 B7R0.7 CSCC(=O)CCO 1458a_100000184570_100000211926 [0,2,0,0,0,0|0,1,0]=3 1202 B7R0.7 CSCC(=O)NCO 62a_100000185155_200000210301 [0,2,0,0,0,0|1,1,0]=4 1203 B7R0.7 CSCC(=O)NCO 62a_200000210301_100000185155 [0,2,0,0,0,0|1,1,0]=4 1204 B7R0.7 N#CCC(=O)CCF 1458a_100051588842_100011217306 [0,2,0,0,0,0|2,0,0]=4 1205 B7R0.7 N#CCC(=O)CCO 1458a_100011216618_100011214920 [0,2,0,0,0,0|1,0,0]=3 1206 B7R0.7 N#CCC(=O)CCO 1458a_100051588842_100000211926 [0,2,0,0,0,0|1,0,0]=3 1207 B7R0.7 O=C(C=CBr)CCF 1458a_100016273825_100011217306 [0,2,0,0,0,0|2,0,0]=4 1208 B7R0.7 O=C(C=CBr)CCO 1458a_100016273825_100000211926 [0,2,0,0,0,0|1,0,0]=3 1209 B7R0.7 O=C(C=CCl)CCF 1458a_200016279998_100011217306 [0,2,0,0,0,0|2,0,0]=4 1210 B7R0.7 O=C(C=CCl)CCO 1458a_200016279998_100000211926 [0,2,0,0,0,0|1,0,0]=3 1211 B7R0.7 O=C(C=CI)CCF 1458a_100016256311_100011217306 [0,2,0,0,0,0|2,0,0]=4 1212 B7R0.7 O=C(C=CI)CCO 1458a_100016256311_100000211926 [0,2,0,0,0,0|1,0,0]=3 1213 B7R0.7 O=C(CCO)CCF 1458a_100011216618_100011217306 [0,2,0,0,0,0|1,0,0]=3 1214 B7R0.7 O=C(CCO)CCO 1458a_100011216618_100000211926 [0,2,0,0,0,0|0,0,0]=2 1215 B7R0.7 [13CH3]N(CCO)CCO 2230a_100000210587_200025704644 [0,2,0,0,0,0|2,0,0]=4 1216 B7R0.7 [13CH3]N(CCO)CCO 269982a_100000210587_200025704644 [0,2,0,0,0,0|2,0,0]=4 1217 B7R0.7 [13CH3]SCC(=O)NCO 62a_100000185155_200025704644 [0,2,0,0,0,0|1,1,0]=4 1218 B7R0.7 [13CH3]SCC(=O)NCO 62a_200025704644_100000185155 [0,2,0,0,0,0|1,1,0]=4 1219 B7R0.10 C#CC(=O)C(C)CC 1458a_100000211873_100000758301 [0,2,0,0,0,0|2,0,0]=4 1220 B7R0.10 C#CC(C)C(=O)CO 1458a_100000210174_200000035995 [0,2,0,0,0,0|1,0,1]=4 1221 B7R0.10 C=CC(=O)C(C)CC 1458a_100000185746_100000758301 [0,2,0,0,0,0|2,0,0]=4 1222 B7R0.10 CC(C#N)C(=O)CO 1458a_100000210174_100000703298 [0,2,0,0,0,0|1,0,1]=4 1223 B7R0.10 CCC(=O)C(C)CC 1458a_100000210414_100000758301 [0,2,0,0,0,0|2,0,0]=4 1224 B7R0.10 CCC(=O)C(C)CC 1458a_100011192722_100000210202 [0,2,0,0,0,0|2,0,0]=4 1225 B7R0.10 CCC(=O)C(O)CC 1458a_100011196387_100000210202 [0,2,0,0,0,0|2,0,0]=4 1226 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [0,2,0,0,0,0|1,0,0]=3 1227 B7R0.10 CCC(C)C(=O)CF 1458a_100011192722_100015361967 [0,2,0,0,0,0|2,0,0]=4 1228 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [0,2,0,0,0,0|1,0,0]=3 1229 B7R0.10 CCC(C)C(=O)NC 11a_106832991635_100011192722 [0,2,0,0,0,0|2,0,0]=4 1230 B7R0.10 CCC(C)C(=O)NC 1626a_100102657272_100011192722 [0,2,0,0,0,0|2,0,0]=4 1231 B7R0.10 CCC(C)C(=O)NC 240690a_100102657272_100011192722 [0,2,0,0,0,0|2,0,0]=4 1232 B7R0.10 CCC(C)C(=O)NC 527a_100102657272_100011192722 [0,2,0,0,0,0|2,0,0]=4 1233 B7R0.10 CCC(O)C(=O)CF 1458a_100011196387_100015361967 [0,2,0,0,0,0|2,0,0]=4 1234 B7R0.10 CCC(O)C(=O)NC 240690a_100102657272_100011196387 [0,2,0,0,0,0|2,0,0]=4 1235 B7R0.10 CCN(C)C(=O)CO 240690a_100000225621_100000210174 [0,2,0,0,0,0|2,0,0]=4 1236 B7R0.10 CCN(C)C(=O)CO 527a_100000225621_100000210174 [0,2,0,0,0,0|2,0,0]=4 1237 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [0,2,0,0,0,0|1,0,0]=3 1238 B7R0.10 CNC(C)C(=O)OC 2230a_106832991635_100000211248 [0,2,0,0,0,0|2,0,0]=4 1239 B7R0.10 CNC(C)C(=O)OC 34a_100102657272_100000211248 [0,2,0,0,0,0|2,0,0]=4 1240 B7R0.10 CNC(C)C(=O)OC 7a_106832991635_100000211248 [0,2,0,0,0,0|2,0,0]=4 1241 B7R0.10 COC(=O)C(C)OC 34a_100011215400_200000210301 [0,2,0,0,0,0|2,0,0]=4 1242 B7R0.10 COC(=O)C(C)OC 34a_100138415774_100000211248 [0,2,0,0,0,0|2,0,0]=4 1243 B7R0.10 COC(=O)C(C)O[13CH3] 34a_100011215400_200025704644 [0,2,0,0,0,0|2,0,0]=4 1244 B7R0.10 COC(=O)C(C)SC 62a_100000211248_200000210301 [0,2,0,0,0,0|2,0,0]=4 1245 B7R0.10 COC(=O)C(C)SC 62a_200000210301_100000211248 [0,2,0,0,0,0|2,0,0]=4 1246 B7R0.10 COC(=O)C(C)S[13CH3] 62a_100000211248_200025704644 [0,2,0,0,0,0|2,0,0]=4 1247 B7R0.10 COC(=O)C(C)S[13CH3] 62a_200025704644_100000211248 [0,2,0,0,0,0|2,0,0]=4 1248 B7R0.10 O=C(CF)C(O)CO 1458a_100011215603_100015361967 [0,2,0,0,0,0|1,0,0]=3 1249 B7R0.9 CC(=O)CC(C)(C)C 1458a_100000211214_200000210301 [0,2,0,0,0,0|2,0,0]=4 1250 B7R0.9 CC(=O)CC(C)(C)O 1458a_100000693243_200000210301 [0,2,0,0,0,0|1,0,0]=3 1251 B7R0.9 CC(=O)CC(F)(F)F 1458a_100000245130_200000210301 [0,2,0,0,0,0|2,0,0]=4 1252 B7R0.9 CC(C)(C)CC(=O)[13CH3] 1458a_100000211214_200025704644 [0,2,0,0,0,0|2,0,0]=4 1253 B7R0.9 CC(C)(O)CC(=O)[13CH3] 1458a_100000693243_200025704644 [0,2,0,0,0,0|1,0,0]=3 1254 B7R0.9 [13CH3]C(=O)CC(F)(F)F 1458a_100000245130_200025704644 [0,2,0,0,0,0|2,0,0]=4 1255 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [0,2,0,0,0,0|2,0,0]=4 1256 B7R0.16 CC(=O)[C@H](O)C(C)C 1458a_100000691806_200000210301 [0,2,0,0,0,0|2,0,0]=4 1257 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [0,2,0,0,0,0|2,0,0]=4 1258 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [0,2,0,0,0,0|2,0,0]=4 1259 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [0,2,0,0,0,0|2,0,0]=4 1260 B7R0.16 CC(C)[C@@H](O)C(=O)[13CH3] 1458a_100000691806_200025704644 [0,2,0,0,0,0|2,0,0]=4 1261 B7R0.13 CC(=O)C(C)(C)CF 1458a_100000138116_200000210301 [0,2,0,0,0,0|2,0,0]=4 1262 B7R0.13 CC(=O)C(C)(C)CO 1458a_100000749806_200000210301 [0,2,0,0,0,0|1,0,0]=3 1263 B7R0.13 CC(C)(CF)C(=O)[13CH3] 1458a_100000138116_200025704644 [0,2,0,0,0,0|2,0,0]=4 1264 B7R0.13 CC(C)(CO)C(=O)[13CH3] 1458a_100000749806_200025704644 [0,2,0,0,0,0|1,0,0]=3 1265 B7R0.13 CCC(C)(C)C(=O)C 1458a_100000749717_200000210301 [0,2,0,0,0,0|2,0,0]=4 1266 B7R0.13 CCC(C)(C)C(=O)[13CH3] 1458a_100000749717_200025704644 [0,2,0,0,0,0|2,0,0]=4 1267 B7R0.13 CCC(C)(O)C(=O)C 1458a_100011219770_200000210301 [0,2,0,0,0,0|2,0,0]=4 1268 B7R0.13 CCC(C)(O)C(=O)[13CH3] 1458a_100011219770_200025704644 [0,2,0,0,0,0|2,0,0]=4 1269 B7R0.13 CCC(F)(F)C(=O)C 1458a_100000061896_200000210301 [0,2,0,0,0,0|2,0,0]=4 1270 B7R0.13 CCC(F)(F)C(=O)[13CH3] 1458a_100000061896_200025704644 [0,2,0,0,0,0|2,0,0]=4 1271 B7R0.15 C=C[C@H](NC)C(=O)O 269956a_100016992060_200000210301 [0,2,0,0,0,0|1,0,1]=4 1272 B7R0.15 C=C[C@H](N[13CH3])C(=O)O 269956a_100016992060_200025704644 [0,2,0,0,0,0|1,0,1]=4 1273 B7R0.15 CCC(CC)C(=O)C 1458a_100000070787_100000210505 [0,2,0,0,0,0|2,0,0]=4 1274 B7R0.15 CCC(CC)C(=O)C 1458a_100000211163_200000210301 [0,2,0,0,0,0|2,0,0]=4 1275 B7R0.15 CCC(CC)C(=O)[13CH3] 1458a_100000211163_200025704644 [0,2,0,0,0,0|2,0,0]=4 1276 B7R0.15 CCC(NC)C(=O)N 2230a_100000733705_200000210301 [0,2,0,0,0,0|2,0,0]=4 1277 B7R0.15 CCC(NC)C(=O)N 2230a_106832991635_100000750255 [0,2,0,0,0,0|2,0,0]=4 1278 B7R0.15 CCC(NC)C(=O)N 34a_100000733705_200000210301 [0,2,0,0,0,0|2,0,0]=4 1279 B7R0.15 CCC(NC)C(=O)N 34a_100102657272_100000750255 [0,2,0,0,0,0|2,0,0]=4 1280 B7R0.15 CCC(NC)C(=O)N 7a_106832991635_100000750255 [0,2,0,0,0,0|2,0,0]=4 1281 B7R0.15 CCC(N[13CH3])C(=O)N 2230a_100000733705_200025704644 [0,2,0,0,0,0|2,0,0]=4 1282 B7R0.15 CCC(N[13CH3])C(=O)N 34a_100000733705_200025704644 [0,2,0,0,0,0|2,0,0]=4 1283 B7R0.15 CCC(OC)C(=O)C 1458a_100000747056_200000210301 [0,2,0,0,0,0|2,0,0]=4 1284 B7R0.15 CCC(OC)C(=O)N 34a_100138415774_100000750255 [0,2,0,0,0,0|2,0,0]=4 1285 B7R0.15 CCC(OC)C(=O)[13CH3] 1458a_100000747056_200025704644 [0,2,0,0,0,0|2,0,0]=4 1286 B7R0.15 CCC(SC)C(=O)N 62a_100000750255_200000210301 [0,2,0,0,0,0|2,0,0]=4 1287 B7R0.15 CCC(SC)C(=O)N 62a_200000210301_100000750255 [0,2,0,0,0,0|2,0,0]=4 1288 B7R0.15 CCC(S[13CH3])C(=O)N 62a_100000750255_200025704644 [0,2,0,0,0,0|2,0,0]=4 1289 B7R0.15 CCC(S[13CH3])C(=O)N 62a_200025704644_100000750255 [0,2,0,0,0,0|2,0,0]=4 1290 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,2,0,0,0,0|1,0,0]=3 1291 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,2,0,0,0,0|1,0,0]=3 1292 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,2,0,0,0,0|0,0,0]=2 1293 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [0,2,0,0,0,0|1,0,0]=3 1294 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [0,2,0,0,0,0|1,0,0]=3 1295 B7R0.15 CN[C@H](CO)[C@@H](C)O 2230a_100015196842_200000210301 [0,2,0,0,0,0|1,0,1]=4 1296 B7R0.15 CN[C@H](CO)[C@@H](C)O 34a_100015196842_200000210301 [0,2,0,0,0,0|1,0,1]=4 1297 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 2230a_100015196842_200025704644 [0,2,0,0,0,0|1,0,1]=4 1298 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 34a_100015196842_200025704644 [0,2,0,0,0,0|1,0,1]=4 1299 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,2,0,0,0,0|0,0,0]=2 1300 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [0,2,0,0,0,0|1,0,0]=3 1301 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [0,2,0,0,0,0|1,0,0]=3 1302 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [0,2,0,0,0,0|2,0,0]=4 1303 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [0,2,0,0,0,0|2,0,0]=4 1304 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [0,2,0,0,0,0|2,0,0]=4 1305 B7R0.4 C#CCCNC(=O)C 11a_100000755551_100015343762 [0,2,0,0,0,0|2,0,0]=4 1306 B7R0.4 C#CCCNC(=O)C 1626a_100000755551_100015343762 [0,2,0,0,0,0|2,0,0]=4 1307 B7R0.4 C#CCCNC(=O)C 240690a_100000755551_100015343762 [0,2,0,0,0,0|2,0,0]=4 1308 B7R0.4 C#CCCNC(=O)C 527a_100000755551_100103153847 [0,2,0,0,0,0|2,0,0]=4 1309 B7R0.4 C#CCNCC(=O)N 2230a_100000711301_100000038162 [0,2,0,0,0,0|2,0,0]=4 1310 B7R0.4 C#CCNCC(=O)N 34a_100000212058_100000187820 [0,2,0,0,0,0|2,0,0]=4 1311 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [0,2,0,0,0,0|1,0,0]=3 1312 B7R0.4 C#CCNCC(=O)[O-] 34a_100000212058_100020667443 [0,2,0,0,0,0|1,0,1]=4 1313 B7R0.4 C#CCOCC(=O)C 1458a_100011251226_200000210301 [0,2,0,0,0,0|2,0,0]=4 1314 B7R0.4 C#CCOCC(=O)C 34a_100000211253_100000184674 [0,2,0,0,0,0|2,0,0]=4 1315 B7R0.4 C#CCOCC(=O)N 34a_100000210247_100000187820 [0,2,0,0,0,0|2,0,0]=4 1316 B7R0.4 C#CCOCC(=O)[13CH3] 1458a_100011251226_200025704644 [0,2,0,0,0,0|2,0,0]=4 1317 B7R0.4 C#CCOCC(=O)[O-] 34a_100000210247_100020667443 [0,2,0,0,0,0|1,0,1]=4 1318 B7R0.4 C#CCSCC(=O)N 62a_100000038162_100000747473 [0,2,0,0,0,0|2,0,0]=4 1319 B7R0.4 C#CCSCC(=O)[O-] 62a_100000038162_100020667443 [0,2,0,0,0,0|1,0,1]=4 1320 B7R0.4 C=C(Br)CCOCC 34a_100009813270_100000210202 [0,2,0,0,0,0|2,0,0]=4 1321 B7R0.4 C=C(Br)CCOCF 34a_100009813270_100015361967 [0,2,0,0,0,0|2,0,0]=4 1322 B7R0.4 C=C(C)CCOCC 34a_100000764851_100000210202 [0,2,0,0,0,0|2,0,0]=4 1323 B7R0.4 C=C(C)CCOCC 34a_100121572206_100000730704 [0,2,0,0,0,0|2,0,0]=4 1324 B7R0.4 C=C(C)CCOCF 34a_100000764851_100015361967 [0,2,0,0,0,0|2,0,0]=4 1325 B7R0.4 C=C(C)CNCCO 2230a_100016997473_100000748629 [0,2,0,0,0,0|2,0,0]=4 1326 B7R0.4 C=C(C)CNCCO 34a_100016990907_100000748629 [0,2,0,0,0,0|2,0,0]=4 1327 B7R0.4 C=C(C)COCCO 34a_100000210245_100000211926 [0,2,0,0,0,0|2,0,0]=4 1328 B7R0.4 C=C(C)CSCCO 62a_100000211926_100000211660 [0,2,0,0,0,0|2,0,0]=4 1329 B7R0.4 C=C(C)CSCCO 62a_100000748629_100000211926 [0,2,0,0,0,0|2,0,0]=4 1330 B7R0.4 C=C(C)CSCOC 62a_100000748629_100000766300 [0,2,0,0,0,0|2,0,0]=4 1331 B7R0.4 C=C(C)CSCOC 62a_100000766300_100000211660 [0,2,0,0,0,0|2,0,0]=4 1332 B7R0.4 C=C(F)CNCCO 2230a_100016997473_100009893438 [0,2,0,0,0,0|2,0,0]=4 1333 B7R0.4 C=C(F)CNCCO 34a_100016990907_100009893438 [0,2,0,0,0,0|2,0,0]=4 1334 B7R0.4 C=C(F)COCCO 34a_200010262243_100000211926 [0,2,0,0,0,0|2,0,0]=4 1335 B7R0.4 C=C(F)CSCCO 62a_100000042424_100000211926 [0,2,0,0,0,0|2,0,0]=4 1336 B7R0.4 C=C(F)CSCCO 62a_100000211926_100000042424 [0,2,0,0,0,0|2,0,0]=4 1337 B7R0.4 C=C(F)CSCOC 62a_100000042424_100000766300 [0,2,0,0,0,0|2,0,0]=4 1338 B7R0.4 C=C(F)CSCOC 62a_100000766300_100000042424 [0,2,0,0,0,0|2,0,0]=4 1339 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [0,2,0,0,0,0|2,0,0]=4 1340 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [0,2,0,0,0,0|2,0,0]=4 1341 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [0,2,0,0,0,0|2,0,0]=4 1342 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [0,2,0,0,0,0|2,0,0]=4 1343 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [0,2,0,0,0,0|2,0,0]=4 1344 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [0,2,0,0,0,0|2,0,0]=4 1345 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [0,2,0,0,0,0|2,0,0]=4 1346 B7R0.4 C=CCNCC(=O)N 2230a_100000711301_100000210623 [0,2,0,0,0,0|2,0,0]=4 1347 B7R0.4 C=CCNCC(=O)N 2230a_100020586998_100000747473 [0,2,0,0,0,0|2,0,0]=4 1348 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [0,2,0,0,0,0|1,0,0]=3 1349 B7R0.4 C=CCOCC(=O)C 34a_100000211253_100015514636 [0,2,0,0,0,0|2,0,0]=4 1350 B7R0.4 C=CCOCC(=O)N 34a_200000210373_100000187820 [0,2,0,0,0,0|2,0,0]=4 1351 B7R0.4 C=CCOCC(=O)[O-] 34a_200000210373_100020667443 [0,2,0,0,0,0|1,0,1]=4 1352 B7R0.4 C=CCSCC(=O)C 1458a_100000230395_200000210301 [0,2,0,0,0,0|2,0,0]=4 1353 B7R0.4 C=CCSCC(=O)N 62a_100000210623_100000747473 [0,2,0,0,0,0|2,0,0]=4 1354 B7R0.4 C=CCSCC(=O)N 62a_100000747473_100000210623 [0,2,0,0,0,0|2,0,0]=4 1355 B7R0.4 C=CCSCC(=O)[13CH3] 1458a_100000230395_200025704644 [0,2,0,0,0,0|2,0,0]=4 1356 B7R0.4 C=CCSCC(=O)[O-] 62a_100000210623_100020667443 [0,2,0,0,0,0|1,0,1]=4 1357 B7R0.4 C=CCSCC(=O)[O-] 62a_100020667443_100000210623 [0,2,0,0,0,0|1,0,1]=4 1358 B7R0.4 C=COCCC(=O)C 1458a_100000070787_100000039644 [0,2,0,0,0,0|1,0,0]=3 1359 B7R0.4 CC(=O)CC#CCO 1458a_100000070787_200000047223 [0,2,0,0,0,0|1,0,0]=3 1360 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [0,2,0,0,0,0|2,0,0]=4 1361 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [0,2,0,0,0,0|2,0,0]=4 1362 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [0,2,0,0,0,0|2,0,0]=4 1363 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [0,2,0,0,0,0|1,0,0]=3 1364 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [0,2,0,0,0,0|1,0,0]=3 1365 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [0,2,0,0,0,0|1,0,0]=3 1366 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [0,2,0,0,0,0|1,0,0]=3 1367 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [0,2,0,0,0,0|1,1,0]=4 1368 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [0,2,0,0,0,0|1,1,0]=4 1369 B7R0.4 CC(=O)CCN=[N+]=[N-] 1458a_100000688302_200000210301 [0,2,0,0,0,0|2,0,0]=4 1370 B7R0.4 CC(=O)CCOCF 34a_100000759926_100015361967 [0,2,0,0,0,0|1,0,0]=3 1371 B7R0.4 CC(=O)CCOCF 7a_100000759926_100015361967 [0,2,0,0,0,0|1,0,0]=3 1372 B7R0.4 CC(=O)CCSCF 62a_100000053229_100015361967 [0,2,0,0,0,0|1,1,0]=4 1373 B7R0.4 CC(=O)CCSCF 62a_100015361967_100000053229 [0,2,0,0,0,0|1,1,0]=4 1374 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [0,2,0,0,0,0|1,0,1]=4 1375 B7R0.4 CC(=O)COCCF 34a_100000211253_100011217306 [0,2,0,0,0,0|2,0,0]=4 1376 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [0,2,0,0,0,0|1,0,0]=3 1377 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [0,2,0,0,0,0|1,0,0]=3 1378 B7R0.4 CC(=O)CSCC#N 1458a_100000150266_200000210301 [0,2,0,0,0,0|2,0,0]=4 1379 B7R0.4 CC(=O)NCCC#N 11a_100000720768_100015343762 [0,2,0,0,0,0|2,0,0]=4 1380 B7R0.4 CC(=O)NCCC#N 1626a_100000720768_100015343762 [0,2,0,0,0,0|2,0,0]=4 1381 B7R0.4 CC(=O)NCCC#N 240690a_100000720768_100015343762 [0,2,0,0,0,0|2,0,0]=4 1382 B7R0.4 CC(=O)NCCC#N 527a_100000720768_100103153847 [0,2,0,0,0,0|2,0,0]=4 1383 B7R0.4 CC(=O)NCCCF 11a_100015189416_100015343762 [0,2,0,0,0,0|2,0,0]=4 1384 B7R0.4 CC(=O)NCCCF 1626a_100015189416_100015343762 [0,2,0,0,0,0|2,0,0]=4 1385 B7R0.4 CC(=O)NCCCF 240690a_100015189416_100015343762 [0,2,0,0,0,0|2,0,0]=4 1386 B7R0.4 CC(=O)NCCCF 527a_100015189416_100103153847 [0,2,0,0,0,0|2,0,0]=4 1387 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [0,2,0,0,0,0|1,0,0]=3 1388 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [0,2,0,0,0,0|1,0,0]=3 1389 B7R0.4 CC(=O)NCCN[13CH3] 2230a_100000209853_200025704644 [0,2,0,0,0,0|2,0,0]=4 1390 B7R0.4 CC(=O)NCCO[13CH3] 34a_100000158858_200025704644 [0,2,0,0,0,0|1,0,0]=3 1391 B7R0.4 CC(=O)NCCS[13CH3] 62a_100000189650_200025704644 [0,2,0,0,0,0|1,1,0]=4 1392 B7R0.4 CC(=O)NCCS[13CH3] 62a_200025704644_100000189650 [0,2,0,0,0,0|1,1,0]=4 1393 B7R0.4 CC(=O)NNCCO 22a_100000210001_100000070787 [0,2,0,0,0,0|1,0,0]=3 1394 B7R0.4 CC(=O)OCCS[13CH3] 62a_100009814007_200025704644 [0,2,0,0,0,0|1,1,0]=4 1395 B7R0.4 CC(=O)OCCS[13CH3] 62a_200025704644_100009814007 [0,2,0,0,0,0|1,1,0]=4 1396 B7R0.4 CC(=O)OCSCF 62a_100000076356_100015361967 [0,2,0,0,0,0|2,0,0]=4 1397 B7R0.4 CC(=O)OCSCF 62a_100015361967_100000076356 [0,2,0,0,0,0|2,0,0]=4 1398 B7R0.4 CC(O)CNCCO 2230a_100000210904_100000211926 [0,2,0,0,0,0|1,0,1]=4 1399 B7R0.4 CC(O)CNCCO 2230a_100016997473_100011218427 [0,2,0,0,0,0|1,0,1]=4 1400 B7R0.4 CC(O)CNCCO 34a_100000210904_100000211926 [0,2,0,0,0,0|1,0,1]=4 1401 B7R0.4 CC(O)CNCCO 34a_100016990907_100011218427 [0,2,0,0,0,0|1,0,1]=4 1402 B7R0.4 CC(O)CSCCO 62a_100000211926_100011218427 [0,2,0,0,0,0|1,0,1]=4 1403 B7R0.4 CC(O)CSCCO 62a_100011218427_100000211926 [0,2,0,0,0,0|1,0,1]=4 1404 B7R0.4 CC/C=C/CC(=O)C 1458a_100016274230_200000210301 [0,2,0,0,0,0|2,0,0]=4 1405 B7R0.4 CC/C=C/CC(=O)[13CH3] 1458a_100016274230_200025704644 [0,2,0,0,0,0|2,0,0]=4 1406 B7R0.4 CC/C=C\CC(=O)C 1458a_100000070787_100103147603 [0,2,0,0,0,0|2,0,0]=4 1407 B7R0.4 CCC#CCC(=O)C 1458a_100000070787_100009813939 [0,2,0,0,0,0|2,0,0]=4 1408 B7R0.4 CCCC#CC(=O)C 1458a_200011218047_200000210301 [0,2,0,0,0,0|2,0,0]=4 1409 B7R0.4 CCCC#CC(=O)[13CH3] 1458a_200011218047_200025704644 [0,2,0,0,0,0|2,0,0]=4 1410 B7R0.4 CCCC=CC(=O)C 1458a_100000212230_200000210301 [0,2,0,0,0,0|2,0,0]=4 1411 B7R0.4 CCCC=CC(=O)[13CH3] 1458a_100000212230_200025704644 [0,2,0,0,0,0|2,0,0]=4 1412 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [0,2,0,0,0,0|2,0,0]=4 1413 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [0,2,0,0,0,0|2,0,0]=4 1414 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [0,2,0,0,0,0|2,0,0]=4 1415 B7R0.4 CCCCNC(=O)C 11a_100000102301_100015343762 [0,2,0,0,0,0|2,0,0]=4 1416 B7R0.4 CCCCNC(=O)C 1626a_100000102301_100015343762 [0,2,0,0,0,0|2,0,0]=4 1417 B7R0.4 CCCCNC(=O)C 240690a_100000102301_100015343762 [0,2,0,0,0,0|2,0,0]=4 1418 B7R0.4 CCCCNC(=O)C 527a_100000102301_100103153847 [0,2,0,0,0,0|2,0,0]=4 1419 B7R0.4 CCCNCC(=O)N 2230a_100000711301_100000210303 [0,2,0,0,0,0|2,0,0]=4 1420 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [0,2,0,0,0,0|1,0,0]=3 1421 B7R0.4 CCCNNC(=O)C 22a_100000740057_100000070787 [0,2,0,0,0,0|2,0,0]=4 1422 B7R0.4 CCCOCC(=O)C 1458a_100000745993_200000210301 [0,2,0,0,0,0|2,0,0]=4 1423 B7R0.4 CCCOCC(=O)C 34a_100000211253_100000210303 [0,2,0,0,0,0|2,0,0]=4 1424 B7R0.4 CCCOCC(=O)N 34a_100000210258_100000187820 [0,2,0,0,0,0|2,0,0]=4 1425 B7R0.4 CCCOCC(=O)[13CH3] 1458a_100000745993_200025704644 [0,2,0,0,0,0|2,0,0]=4 1426 B7R0.4 CCCOCC(=O)[O-] 34a_100000210258_100020667443 [0,2,0,0,0,0|1,0,1]=4 1427 B7R0.4 CCCSCC(=O)C 1458a_100000217233_200000210301 [0,2,0,0,0,0|2,0,0]=4 1428 B7R0.4 CCCSCC(=O)N 62a_100000210303_100000747473 [0,2,0,0,0,0|2,0,0]=4 1429 B7R0.4 CCCSCC(=O)N 62a_100000747473_100000210303 [0,2,0,0,0,0|2,0,0]=4 1430 B7R0.4 CCCSCC(=O)[13CH3] 1458a_100000217233_200025704644 [0,2,0,0,0,0|2,0,0]=4 1431 B7R0.4 CCCSCC(=O)[O-] 62a_100000210303_100020667443 [0,2,0,0,0,0|1,0,1]=4 1432 B7R0.4 CCCSCC(=O)[O-] 62a_100020667443_100000210303 [0,2,0,0,0,0|1,0,1]=4 1433 B7R0.4 CCNCCC(=O)N 2230a_100015525214_100000744528 [0,2,0,0,0,0|2,0,0]=4 1434 B7R0.4 CCNOCC(=O)O 269956a_100000106656_100000210202 [0,2,0,0,0,0|1,0,0]=3 1435 B7R0.4 CCOCCC(=O)C 1458a_100000070787_100011215890 [0,2,0,0,0,0|1,0,0]=3 1436 B7R0.4 CCOCCC(=O)C 1458a_100000749530_200000210301 [0,2,0,0,0,0|1,0,0]=3 1437 B7R0.4 CCOCCC(=O)C 34a_100000759926_100000210202 [0,2,0,0,0,0|1,0,0]=3 1438 B7R0.4 CCOCCC(=O)C 7a_100000759926_100000210202 [0,2,0,0,0,0|1,0,0]=3 1439 B7R0.4 CCOCCC(=O)N 34a_100000757172_100000210202 [0,2,0,0,0,0|1,0,0]=3 1440 B7R0.4 CCOCCC(=O)N 34a_100121572206_100000731001 [0,2,0,0,0,0|1,0,0]=3 1441 B7R0.4 CCOCCC(=O)N 7a_100000757172_100000210202 [0,2,0,0,0,0|1,0,0]=3 1442 B7R0.4 CCOCCC(=O)[13CH3] 1458a_100000749530_200025704644 [0,2,0,0,0,0|1,0,0]=3 1443 B7R0.4 CCOCCC(C)O 34a_100121572206_100012276601 [0,2,0,0,0,0|1,0,1]=4 1444 B7R0.4 CCOCOC(=O)C 34a_100121572206_100009813279 [0,2,0,0,0,0|2,0,0]=4 1445 B7R0.4 CCSCCC(=O)C 1458a_100000070787_100000757381 [0,2,0,0,0,0|1,1,0]=4 1446 B7R0.4 CCSCCC(=O)C 1458a_100000230768_200000210301 [0,2,0,0,0,0|1,1,0]=4 1447 B7R0.4 CCSCCC(=O)C 62a_100000053229_100000210202 [0,2,0,0,0,0|1,1,0]=4 1448 B7R0.4 CCSCCC(=O)C 62a_100000210202_100000053229 [0,2,0,0,0,0|1,1,0]=4 1449 B7R0.4 CCSCCC(=O)N 62a_100000210202_100000744528 [0,2,0,0,0,0|1,1,0]=4 1450 B7R0.4 CCSCCC(=O)N 62a_100000744528_100000210202 [0,2,0,0,0,0|1,1,0]=4 1451 B7R0.4 CCSCCC(=O)[13CH3] 1458a_100000230768_200025704644 [0,2,0,0,0,0|1,1,0]=4 1452 B7R0.4 CCSCOC(=O)C 62a_100000076356_100000210202 [0,2,0,0,0,0|2,0,0]=4 1453 B7R0.4 CCSCOC(=O)C 62a_100000210202_100000076356 [0,2,0,0,0,0|2,0,0]=4 1454 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [0,2,0,0,0,0|2,0,0]=4 1455 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [0,2,0,0,0,0|2,0,0]=4 1456 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [0,2,0,0,0,0|2,0,0]=4 1457 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [0,2,0,0,0,0|2,0,0]=4 1458 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [0,2,0,0,0,0|2,0,0]=4 1459 B7R0.4 CNCCNC(=O)C 2230a_100000209853_200000210301 [0,2,0,0,0,0|2,0,0]=4 1460 B7R0.4 CNCCNC(=O)C 2230a_106832991635_100000189650 [0,2,0,0,0,0|2,0,0]=4 1461 B7R0.4 CNCCNC(=O)C 7a_106832991635_100000189650 [0,2,0,0,0,0|2,0,0]=4 1462 B7R0.4 CNCCNC(=O)N 2230a_106832991635_200000034859 [0,2,0,0,0,0|2,0,0]=4 1463 B7R0.4 CNCCNC(=O)N 34a_100020590234_200000210301 [0,2,0,0,0,0|2,0,0]=4 1464 B7R0.4 CNCCNC(=O)N 7a_106832991635_200000034859 [0,2,0,0,0,0|2,0,0]=4 1465 B7R0.4 CNCCOC(=O)C 34a_100102657272_100009814007 [0,2,0,0,0,0|2,0,0]=4 1466 B7R0.4 CNCCOC(=O)C 7a_106832991635_100009814007 [0,2,0,0,0,0|2,0,0]=4 1467 B7R0.4 CNCCOC(=O)N 34a_100102657272_200011214921 [0,2,0,0,0,0|2,0,0]=4 1468 B7R0.4 CNCCOC(=O)N 7a_106832991635_200011214921 [0,2,0,0,0,0|2,0,0]=4 1469 B7R0.4 COCC=CC(=O)C 1458a_100016285016_200000210301 [0,2,0,0,0,0|1,0,1]=4 1470 B7R0.4 COCC=CC(=O)[13CH3] 1458a_100016285016_200025704644 [0,2,0,0,0,0|1,0,1]=4 1471 B7R0.4 COCCC=C(C)C 34a_100138415774_100011217483 [0,2,0,0,0,0|2,0,0]=4 1472 B7R0.4 COCCC=C(F)F 34a_100138415774_200009816681 [0,2,0,0,0,0|2,0,0]=4 1473 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [0,2,0,0,0,0|1,0,0]=3 1474 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [0,2,0,0,0,0|1,0,0]=3 1475 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [0,2,0,0,0,0|1,0,0]=3 1476 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [0,2,0,0,0,0|1,0,0]=3 1477 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [0,2,0,0,0,0|1,0,0]=3 1478 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [0,2,0,0,0,0|1,0,0]=3 1479 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [0,2,0,0,0,0|1,0,0]=3 1480 B7R0.4 COCCCC(C)O 34a_100138415774_200000718107 [0,2,0,0,0,0|1,0,1]=4 1481 B7R0.4 COCCC[N+](=O)[O-] 34a_200000037920_200000210301 [0,2,0,0,0,0|1,0,1]=4 1482 B7R0.4 COCCNC(=O)C 1626a_100000209980_100015343762 [0,2,0,0,0,0|1,0,0]=3 1483 B7R0.4 COCCNC(=O)C 240690a_100000209980_100015343762 [0,2,0,0,0,0|1,0,0]=3 1484 B7R0.4 COCCNC(=O)C 34a_100000158858_200000210301 [0,2,0,0,0,0|1,0,0]=3 1485 B7R0.4 COCCNC(=O)C 527a_100000209980_100103153847 [0,2,0,0,0,0|1,0,0]=3 1486 B7R0.4 COCCNC(=O)N 34a_100000181757_200000210301 [0,2,0,0,0,0|1,0,0]=3 1487 B7R0.4 COCCOC(=O)C 34a_100138415774_100009814007 [0,2,0,0,0,0|1,0,0]=3 1488 B7R0.4 COCCOC(=O)N 34a_100138415774_200011214921 [0,2,0,0,0,0|1,0,0]=3 1489 B7R0.4 COCCOC(=O)N 7a_100000766696_200000210301 [0,2,0,0,0,0|1,0,0]=3 1490 B7R0.4 COCNCC(=O)N 2230a_100000711301_100000766300 [0,2,0,0,0,0|1,0,0]=3 1491 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [0,2,0,0,0,0|0,0,0]=2 1492 B7R0.4 COCNCC(C)O 2230a_100000210904_100000766300 [0,2,0,0,0,0|1,0,1]=4 1493 B7R0.4 COCSCC(=O)N 62a_100000747473_100000766300 [0,2,0,0,0,0|1,0,0]=3 1494 B7R0.4 COCSCC(=O)N 62a_100000766300_100000747473 [0,2,0,0,0,0|1,0,0]=3 1495 B7R0.4 COCSCC(=O)[O-] 62a_100000766300_100020667443 [0,2,0,0,0,0|0,0,1]=3 1496 B7R0.4 COCSCC(=O)[O-] 62a_100020667443_100000766300 [0,2,0,0,0,0|0,0,1]=3 1497 B7R0.4 COCSCC(C)O 62a_100000766300_100011218427 [0,2,0,0,0,0|1,0,1]=4 1498 B7R0.4 COCSCC(C)O 62a_100011218427_100000766300 [0,2,0,0,0,0|1,0,1]=4 1499 B7R0.4 COCSC[C@@H](C)O 62a_100000766300_100009817552 [0,2,0,0,0,0|1,0,1]=4 1500 B7R0.4 COCSC[C@@H](C)O 62a_100009817552_100000766300 [0,2,0,0,0,0|1,0,1]=4 1501 B7R0.4 COCSC[N+](=O)[O-] 62a_100000766300_100000761209 [0,2,0,0,0,0|1,0,1]=4 1502 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [0,2,0,0,0,0|1,1,0]=4 1503 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [0,2,0,0,0,0|1,1,0]=4 1504 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [0,2,0,0,0,0|1,1,0]=4 1505 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [0,2,0,0,0,0|1,1,0]=4 1506 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [0,2,0,0,0,0|1,1,0]=4 1507 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [0,2,0,0,0,0|1,1,0]=4 1508 B7R0.4 CSCCNC(=O)C 11a_100020590264_100015343762 [0,2,0,0,0,0|1,1,0]=4 1509 B7R0.4 CSCCNC(=O)C 1626a_100020590264_100015343762 [0,2,0,0,0,0|1,1,0]=4 1510 B7R0.4 CSCCNC(=O)C 240690a_100020590264_100015343762 [0,2,0,0,0,0|1,1,0]=4 1511 B7R0.4 CSCCNC(=O)C 527a_100020590264_100103153847 [0,2,0,0,0,0|1,1,0]=4 1512 B7R0.4 CSCCNC(=O)C 62a_100000189650_200000210301 [0,2,0,0,0,0|1,1,0]=4 1513 B7R0.4 CSCCNC(=O)C 62a_200000210301_100000189650 [0,2,0,0,0,0|1,1,0]=4 1514 B7R0.4 CSCCNC(=O)N 62a_200000034859_200000210301 [0,2,0,0,0,0|1,1,0]=4 1515 B7R0.4 CSCCNC(=O)N 62a_200000210301_200000034859 [0,2,0,0,0,0|1,1,0]=4 1516 B7R0.4 CSCCOC(=O)C 62a_100009814007_200000210301 [0,2,0,0,0,0|1,1,0]=4 1517 B7R0.4 CSCCOC(=O)C 62a_200000210301_100009814007 [0,2,0,0,0,0|1,1,0]=4 1518 B7R0.4 CSCCOC(=O)N 62a_200000210301_200011214921 [0,2,0,0,0,0|1,1,0]=4 1519 B7R0.4 CSCCOC(=O)N 62a_200011214921_200000210301 [0,2,0,0,0,0|1,1,0]=4 1520 B7R0.4 CSCNCC(=O)N 2230a_100000711301_100011218213 [0,2,0,0,0,0|1,1,0]=4 1521 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [0,2,0,0,0,0|0,1,0]=3 1522 B7R0.4 CSCOCC(=O)C 34a_100000211253_100011218213 [0,2,0,0,0,0|1,1,0]=4 1523 B7R0.4 CSCSCC(=O)N 62a_100000747473_100011218213 [0,2,0,0,0,0|1,1,0]=4 1524 B7R0.4 CSCSCC(=O)N 62a_100011218213_100000747473 [0,2,0,0,0,0|1,1,0]=4 1525 B7R0.4 CSCSCC(=O)[O-] 62a_100011218213_100020667443 [0,2,0,0,0,0|0,1,1]=4 1526 B7R0.4 CSCSCC(=O)[O-] 62a_100020667443_100011218213 [0,2,0,0,0,0|0,1,1]=4 1527 B7R0.4 C[C@@H](O)CNCCO 2230a_100016997473_100009817552 [0,2,0,0,0,0|1,0,1]=4 1528 B7R0.4 C[C@@H](O)CNCCO 34a_100016990907_100009817552 [0,2,0,0,0,0|1,0,1]=4 1529 B7R0.4 C[C@@H](O)CSCCO 62a_100000211926_100009817552 [0,2,0,0,0,0|1,0,1]=4 1530 B7R0.4 C[C@@H](O)CSCCO 62a_100009817552_100000211926 [0,2,0,0,0,0|1,0,1]=4 1531 B7R0.4 N#CCNCC(=O)N 2230a_100000711301_100011215382 [0,2,0,0,0,0|2,0,0]=4 1532 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [0,2,0,0,0,0|1,0,0]=3 1533 B7R0.4 N#CCSCC(=O)N 62a_100000747473_100011215382 [0,2,0,0,0,0|2,0,0]=4 1534 B7R0.4 N#CCSCC(=O)N 62a_100011215382_100000747473 [0,2,0,0,0,0|2,0,0]=4 1535 B7R0.4 N#CCSCC(=O)[O-] 62a_100011215382_100020667443 [0,2,0,0,0,0|1,0,1]=4 1536 B7R0.4 N#CCSCC(=O)[O-] 62a_100020667443_100011215382 [0,2,0,0,0,0|1,0,1]=4 1537 B7R0.4 NC(=O)CCOCF 34a_100000757172_100015361967 [0,2,0,0,0,0|1,0,0]=3 1538 B7R0.4 NC(=O)CCOCF 7a_100000757172_100015361967 [0,2,0,0,0,0|1,0,0]=3 1539 B7R0.4 NC(=O)CCSCF 62a_100000744528_100015361967 [0,2,0,0,0,0|1,1,0]=4 1540 B7R0.4 NC(=O)CCSCF 62a_100015361967_100000744528 [0,2,0,0,0,0|1,1,0]=4 1541 B7R0.4 NC(=O)CNCC=O 2230a_100000711301_200015260668 [0,2,0,0,0,0|1,0,1]=4 1542 B7R0.4 NC(=O)CNCCF 2230a_100000711301_100011217306 [0,2,0,0,0,0|2,0,0]=4 1543 B7R0.4 NC(=O)CNCCF 34a_100000724931_100000187820 [0,2,0,0,0,0|2,0,0]=4 1544 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [0,2,0,0,0,0|1,0,0]=3 1545 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [0,2,0,0,0,0|1,0,0]=3 1546 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [0,2,0,0,0,0|1,0,0]=3 1547 B7R0.4 NC(=O)COCCBr 34a_100000211926_100000187820 [0,2,0,0,0,0|2,0,0]=4 1548 B7R0.4 NC(=O)CSCC=O 62a_100000747473_200015260668 [0,2,0,0,0,0|1,0,1]=4 1549 B7R0.4 NC(=O)CSCC=O 62a_200015260668_100000747473 [0,2,0,0,0,0|1,0,1]=4 1550 B7R0.4 NC(=O)CSCCF 62a_100000747473_100011217306 [0,2,0,0,0,0|2,0,0]=4 1551 B7R0.4 NC(=O)CSCCF 62a_100011217306_100000747473 [0,2,0,0,0,0|2,0,0]=4 1552 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [0,2,0,0,0,0|1,0,0]=3 1553 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [0,2,0,0,0,0|1,0,0]=3 1554 B7R0.4 NCCOCC(=O)N 34a_100000210304_100000187820 [0,2,0,0,0,0|2,0,0]=4 1555 B7R0.4 NCCOCC(=O)[O-] 34a_100000210304_100020667443 [0,2,0,0,0,0|1,0,1]=4 1556 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [0,2,0,0,0,0|1,0,0]=3 1557 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [0,2,0,0,0,0|0,0,0]=2 1558 B7R0.4 O=C(O)CONCF 269956a_100000106656_100015361967 [0,2,0,0,0,0|1,0,0]=3 1559 B7R0.4 O=C([O-])CNCCF 34a_100000724931_100020667443 [0,2,0,0,0,0|1,0,1]=4 1560 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [0,2,0,0,0,0|0,0,1]=3 1561 B7R0.4 O=C([O-])COCCBr 34a_100000211926_100020667443 [0,2,0,0,0,0|1,0,1]=4 1562 B7R0.4 O=C([O-])CSCCF 62a_100011217306_100020667443 [0,2,0,0,0,0|1,0,1]=4 1563 B7R0.4 O=C([O-])CSCCF 62a_100020667443_100011217306 [0,2,0,0,0,0|1,0,1]=4 1564 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [0,2,0,0,0,0|0,0,1]=3 1565 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [0,2,0,0,0,0|0,0,1]=3 1566 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [0,2,0,0,0,0|0,0,1]=3 1567 B7R0.4 O=CCSCC(=O)[O-] 62a_100020667443_200015260668 [0,2,0,0,0,0|0,0,2]=4 1568 B7R0.4 O=CCSCC(=O)[O-] 62a_200015260668_100020667443 [0,2,0,0,0,0|0,0,2]=4 1569 B7R0.4 O=[N+]([O-])CNCCO 34a_100016990907_100000761209 [0,2,0,0,0,0|1,0,1]=4 1570 B7R0.4 O=[N+]([O-])CSCCO 62a_100000211926_100000761209 [0,2,0,0,0,0|1,0,1]=4 1571 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [0,2,0,0,0,0|2,0,0]=4 1572 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [0,2,0,0,0,0|1,0,0]=3 1573 B7R0.4 [13CH3]C(=O)CCN=[N+]=[N-] 1458a_100000688302_200025704644 [0,2,0,0,0,0|2,0,0]=4 1574 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [0,2,0,0,0,0|1,0,0]=3 1575 B7R0.4 [13CH3]C(=O)CSCC#N 1458a_100000150266_200025704644 [0,2,0,0,0,0|2,0,0]=4 1576 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [0,2,0,0,0,0|2,0,0]=4 1577 B7R0.4 [13CH3]NCCNC(=O)N 34a_100020590234_200025704644 [0,2,0,0,0,0|2,0,0]=4 1578 B7R0.4 [13CH3]OCCC[N+](=O)[O-] 34a_200000037920_200025704644 [0,2,0,0,0,0|1,0,1]=4 1579 B7R0.4 [13CH3]OCCNC(=O)N 34a_100000181757_200025704644 [0,2,0,0,0,0|1,0,0]=3 1580 B7R0.4 [13CH3]OCCOC(=O)N 7a_100000766696_200025704644 [0,2,0,0,0,0|1,0,0]=3 1581 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [0,2,0,0,0,0|1,1,0]=4 1582 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [0,2,0,0,0,0|1,1,0]=4 1583 B7R0.4 [13CH3]SCCNC(=O)N 62a_200000034859_200025704644 [0,2,0,0,0,0|1,1,0]=4 1584 B7R0.4 [13CH3]SCCNC(=O)N 62a_200025704644_200000034859 [0,2,0,0,0,0|1,1,0]=4 1585 B7R0.4 [13CH3]SCCOC(=O)N 62a_200011214921_200025704644 [0,2,0,0,0,0|1,1,0]=4 1586 B7R0.4 [13CH3]SCCOC(=O)N 62a_200025704644_200011214921 [0,2,0,0,0,0|1,1,0]=4 1587 B7R0.6 C=C(C)CCC(=O)C 1458a_100000070787_100000730704 [0,2,0,0,0,0|2,0,0]=4 1588 B7R0.6 C=C(C)CCC(=O)C 1458a_200000688413_200000210301 [0,2,0,0,0,0|2,0,0]=4 1589 B7R0.6 C=C(C)CCC(=O)[13CH3] 1458a_200000688413_200025704644 [0,2,0,0,0,0|2,0,0]=4 1590 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,2,0,0,0,0|1,0,1]=4 1591 B7R0.6 CC(=O)CCC(C)C 1458a_100000070787_100000210312 [0,2,0,0,0,0|2,0,0]=4 1592 B7R0.6 CC(=O)CCC(C)C 1458a_100000181311_200000210301 [0,2,0,0,0,0|2,0,0]=4 1593 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [0,2,0,0,0,0|1,0,0]=3 1594 B7R0.6 CC(=O)CCN(C)C 269982a_100102631434_100000053229 [0,2,0,0,0,0|2,0,0]=4 1595 B7R0.6 CC(=O)CC[N+](=O)[O-] 1458a_200000064761_200000210301 [0,2,0,0,0,0|1,0,1]=4 1596 B7R0.6 CC(=O)CC[S+](C)C 1458a_100009452791_200000210301 [0,2,0,0,0,0|1,1,0]=4 1597 B7R0.6 CC(=O)COC(C)C 1458a_100000745533_200000210301 [0,2,0,0,0,0|2,0,0]=4 1598 B7R0.6 CC(=O)COC(C)C 34a_100000211253_100000210206 [0,2,0,0,0,0|2,0,0]=4 1599 B7R0.6 CC(=O)COC(F)F 1458a_200000719455_200000210301 [0,2,0,0,0,0|2,0,0]=4 1600 B7R0.6 CC(=O)CSC(C)C 1458a_100000241585_200000210301 [0,2,0,0,0,0|2,0,0]=4 1601 B7R0.6 CC(=O)CSC(F)F 1458a_114828291038_200000210301 [0,2,0,0,0,0|2,0,0]=4 1602 B7R0.6 CC(=O)NCC(C)C 11a_100000210953_100015343762 [0,2,0,0,0,0|2,0,0]=4 1603 B7R0.6 CC(=O)NCC(C)C 1626a_100000210953_100015343762 [0,2,0,0,0,0|2,0,0]=4 1604 B7R0.6 CC(=O)NCC(C)C 240690a_100000210953_100015343762 [0,2,0,0,0,0|2,0,0]=4 1605 B7R0.6 CC(=O)NCC(C)C 527a_100000210953_100103153847 [0,2,0,0,0,0|2,0,0]=4 1606 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [0,2,0,0,0,0|1,0,0]=3 1607 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [0,2,0,0,0,0|1,0,0]=3 1608 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [0,2,0,0,0,0|1,0,0]=3 1609 B7R0.6 CC(=O)NCC(F)F 11a_100000765723_100015343762 [0,2,0,0,0,0|2,0,0]=4 1610 B7R0.6 CC(=O)NCC(F)F 1626a_100000765723_100015343762 [0,2,0,0,0,0|2,0,0]=4 1611 B7R0.6 CC(=O)NCC(F)F 240690a_100000765723_100015343762 [0,2,0,0,0,0|2,0,0]=4 1612 B7R0.6 CC(=O)NCC(F)F 527a_100000765723_100103153847 [0,2,0,0,0,0|2,0,0]=4 1613 B7R0.6 CC(C)CCC(=O)[13CH3] 1458a_100000181311_200025704644 [0,2,0,0,0,0|2,0,0]=4 1614 B7R0.6 CC(C)NCC(=O)N 2230a_100000711301_100000210206 [0,2,0,0,0,0|2,0,0]=4 1615 B7R0.6 CC(C)NCC(=O)N 2230a_100138425928_100000747473 [0,2,0,0,0,0|2,0,0]=4 1616 B7R0.6 CC(C)NCC(=O)N 34a_100138425928_100000187820 [0,2,0,0,0,0|2,0,0]=4 1617 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [0,2,0,0,0,0|1,0,0]=3 1618 B7R0.6 CC(C)NCC(=O)[O-] 34a_100138425928_100020667443 [0,2,0,0,0,0|1,0,1]=4 1619 B7R0.6 CC(C)OCC(=O)N 34a_100000212225_100000187820 [0,2,0,0,0,0|2,0,0]=4 1620 B7R0.6 CC(C)OCC(=O)[13CH3] 1458a_100000745533_200025704644 [0,2,0,0,0,0|2,0,0]=4 1621 B7R0.6 CC(C)OCC(=O)[O-] 34a_100000212225_100020667443 [0,2,0,0,0,0|1,0,1]=4 1622 B7R0.6 CC(C)SCC(=O)N 62a_100000210206_100000747473 [0,2,0,0,0,0|2,0,0]=4 1623 B7R0.6 CC(C)SCC(=O)N 62a_100000747473_100000210206 [0,2,0,0,0,0|2,0,0]=4 1624 B7R0.6 CC(C)SCC(=O)[13CH3] 1458a_100000241585_200025704644 [0,2,0,0,0,0|2,0,0]=4 1625 B7R0.6 CC(C)SCC(=O)[O-] 62a_100000210206_100020667443 [0,2,0,0,0,0|1,0,1]=4 1626 B7R0.6 CC(C)SCC(=O)[O-] 62a_100020667443_100000210206 [0,2,0,0,0,0|1,0,1]=4 1627 B7R0.6 CN(C)CCC(=O)N 2230a_100000730477_200000210301 [0,2,0,0,0,0|2,0,0]=4 1628 B7R0.6 CN(C)CCC(=O)N 2230a_100102631434_100000744528 [0,2,0,0,0,0|2,0,0]=4 1629 B7R0.6 CN(C)CCC(=O)N 269982a_100102631434_100000744528 [0,2,0,0,0,0|2,0,0]=4 1630 B7R0.6 CN([13CH3])CCC(=O)N 2230a_100000730477_200025704644 [0,2,0,0,0,0|2,0,0]=4 1631 B7R0.6 C[S+](C)CCC(=O)[13CH3] 1458a_100009452791_200025704644 [0,2,0,0,0,0|1,1,0]=4 1632 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,2,0,0,0,0|1,0,1]=4 1633 B7R0.6 [13CH3]C(=O)CC[N+](=O)[O-] 1458a_200000064761_200025704644 [0,2,0,0,0,0|1,0,1]=4 1634 B7R0.6 [13CH3]C(=O)COC(F)F 1458a_200000719455_200025704644 [0,2,0,0,0,0|2,0,0]=4 1635 B7R0.6 [13CH3]C(=O)CSC(F)F 1458a_114828291038_200025704644 [0,2,0,0,0,0|2,0,0]=4 1636 B7R0.8 COCCC(C)(C)O 34a_100138415774_100000702414 [0,2,0,0,0,0|1,0,1]=4 1637 B7R0.8 COCCS(=O)(=O)C 34a_100000211924_200000210301 [0,2,0,0,0,0|1,0,1]=4 1638 B7R0.8 COCCS(=O)(=O)C 34a_100138415774_100000731031 [0,2,0,0,0,0|1,0,1]=4 1639 B7R0.8 COCCS(=O)(=O)C 7a_100000211924_200000210301 [0,2,0,0,0,0|1,0,1]=4 1640 B7R0.8 COCCS(=O)(=O)N 34a_100012334274_200000210301 [0,2,0,0,0,0|1,0,1]=4 1641 B7R0.8 COCCS(=O)(=O)[O-] 34a_100138415774_100000762736 [0,2,0,0,0,0|1,0,1]=4 1642 B7R0.8 CS(=O)(=O)CCO[13CH3] 34a_100000211924_200025704644 [0,2,0,0,0,0|1,0,1]=4 1643 B7R0.8 CS(=O)(=O)CCO[13CH3] 7a_100000211924_200025704644 [0,2,0,0,0,0|1,0,1]=4 1644 B7R0.8 CS(=O)(=O)NCCO 40a_100000210304_100000738038 [0,2,0,0,0,0|1,0,1]=4 1645 B7R0.8 [13CH3]OCCS(=O)(=O)N 34a_100012334274_200025704644 [0,2,0,0,0,0|1,0,1]=4 1646 B7R1.1 COC1CCOC1 34a_100138415774_100000690089 [0,1,0,1,0,0|1,0,1]=4 1647 B7R1.1 CO[C@H]1CCOC1 34a_100000717292_200000210301 [0,1,0,1,0,0|1,0,1]=4 1648 B7R1.1 [13CH3]O[C@H]1CCOC1 34a_100000717292_200025704644 [0,1,0,1,0,0|1,0,1]=4 1649 B7R1.10 CSC1CC(=O)C1 62a_100009894365_200000210301 [0,1,0,1,0,0|1,1,0]=4 1650 B7R1.10 [13CH3]SC1CC(=O)C1 62a_100009894365_200025704644 [0,1,0,1,0,0|1,1,0]=4 1651 B7R1.22 CCC(=O)C1CC1 1458a_100000210395_100000210202 [0,1,0,1,0,0|2,0,0]=4 1652 B7R1.22 CCC(=O)C1CO1 1458a_100000701028_100000210202 [0,1,0,1,0,0|1,0,0]=3 1653 B7R1.22 CNC(=O)C1CC1 11a_106832991635_100000210395 [0,1,0,1,0,0|2,0,0]=4 1654 B7R1.22 CNC(=O)C1CC1 1626a_100102657272_100000210395 [0,1,0,1,0,0|2,0,0]=4 1655 B7R1.22 CNC(=O)C1CC1 240690a_100102657272_100000210395 [0,1,0,1,0,0|2,0,0]=4 1656 B7R1.22 CNC(=O)C1CC1 527a_100102657272_100000210395 [0,1,0,1,0,0|2,0,0]=4 1657 B7R1.22 CNC(=O)C1CO1 11a_106832991635_100000701028 [0,1,0,1,0,0|1,0,0]=3 1658 B7R1.22 CNC(=O)C1CO1 1626a_100102657272_100000701028 [0,1,0,1,0,0|1,0,0]=3 1659 B7R1.22 CNC(=O)C1CO1 240690a_100102657272_100000701028 [0,1,0,1,0,0|1,0,0]=3 1660 B7R1.22 CNC(=O)C1CO1 527a_100102657272_100000701028 [0,1,0,1,0,0|1,0,0]=3 1661 B7R1.22 O=C(CF)C1CC1 1458a_100000210395_100015361967 [0,1,0,1,0,0|2,0,0]=4 1662 B7R1.22 O=C(CF)C1CO1 1458a_100000701028_100015361967 [0,1,0,1,0,0|1,0,0]=3 1663 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [0,1,0,1,0,0|2,0,0]=4 1664 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [0,1,0,1,0,0|2,0,0]=4 1665 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [0,1,0,1,0,0|2,0,0]=4 1666 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [0,1,0,1,0,0|2,0,0]=4 1667 B7R1.20 CC(=O)CC1CC1 1458a_100000070787_100000742324 [0,1,0,1,0,0|2,0,0]=4 1668 B7R1.20 CC(=O)CC1CC1 1458a_100000738066_200000210301 [0,1,0,1,0,0|2,0,0]=4 1669 B7R1.20 CC(=O)CC1CO1 1458a_100000070787_100011216344 [0,1,0,1,0,0|1,0,0]=3 1670 B7R1.20 CC(=O)CC1CS1 1458a_100000070787_100000031435 [0,1,0,1,0,0|1,1,0]=4 1671 B7R1.20 CC(=O)C[C@@H]1CO1 1458a_100000070787_100000745022 [0,1,0,1,0,0|1,0,0]=3 1672 B7R1.20 CC(=O)NC1CC1 1626a_100000212008_100015343762 [0,1,0,1,0,0|2,0,0]=4 1673 B7R1.20 CC(=O)NC1CC1 240690a_100000212008_100015343762 [0,1,0,1,0,0|2,0,0]=4 1674 B7R1.20 CC(=O)NC1CC1 527a_100000212008_100103153847 [0,1,0,1,0,0|2,0,0]=4 1675 B7R1.20 [13CH3]C(=O)CC1CC1 1458a_100000738066_200025704644 [0,1,0,1,0,0|2,0,0]=4 1676 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [0,1,0,1,0,0|2,0,0]=4 1677 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [0,1,0,1,0,0|2,0,0]=4 1678 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [0,1,0,1,0,0|1,0,0]=3 1679 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [0,1,0,1,0,0|1,0,0]=3 1680 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [0,1,0,1,0,0|1,0,0]=3 1681 B7R1.18 CC(=O)N1CCC1 11a_100000754969_100015343762 [0,1,0,1,0,0|2,0,0]=4 1682 B7R1.18 CC(=O)N1CCC1 240690a_100000754969_100015343762 [0,1,0,1,0,0|2,0,0]=4 1683 B7R1.18 CC(=O)N1CCC1 527a_100000754969_100103153847 [0,1,0,1,0,0|2,0,0]=4 1684 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [0,1,0,1,0,0|2,0,0]=4 1685 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [0,1,0,1,0,0|1,0,0]=3 1686 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [0,1,0,1,0,0|1,0,0]=3 1687 B7R1.19 CC(=O)C1(CC1)C 1458a_100000756474_200000210301 [0,1,0,1,0,0|2,0,0]=4 1688 B7R1.19 CC(=O)C1(CC1)F 1458a_100000055089_200000210301 [0,1,0,1,0,0|2,0,0]=4 1689 B7R1.19 CC(=O)C1(CC1)O 1458a_100000241761_200000210301 [0,1,0,1,0,0|2,0,0]=4 1690 B7R1.19 CC1(CC1)C(=O)[13CH3] 1458a_100000756474_200025704644 [0,1,0,1,0,0|2,0,0]=4 1691 B7R1.19 [13CH3]C(=O)C1(CC1)F 1458a_100000055089_200025704644 [0,1,0,1,0,0|2,0,0]=4 1692 B7R1.19 [13CH3]C(=O)C1(CC1)O 1458a_100000241761_200025704644 [0,1,0,1,0,0|2,0,0]=4 1693 B7R1.7 COCCC1CO1 34a_100138415774_100000732470 [0,1,0,1,0,0|1,0,1]=4 1694 B7R1.7 COCC[C@@H]1CO1 34a_100009820653_200000210301 [0,1,0,1,0,0|1,0,1]=4 1695 B7R1.7 [13CH3]OCC[C@@H]1CO1 34a_100009820653_200025704644 [0,1,0,1,0,0|1,0,1]=4