0 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.4 C#CCNC(=O)C 11a_100000212058_100015343762 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.4 C#CCNC(=O)C 1626a_100000212058_100015343762 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.4 C#CCNC(=O)C 240690a_100000212058_100015343762 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.4 C#CCNC(=O)C 527a_100000212058_100103153847 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.4 C=C(Br)CCOC 34a_100009813270_200000210301 [0,0,0,0,0,0|2,1,0]=3 9 B6R0.4 C=C(Br)CCO[13CH3] 34a_100009813270_200025704644 [0,0,0,0,0,0|2,1,0]=3 10 B6R0.4 C=C(C)CCNC 2230a_106832991635_100000730704 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.4 C=C(C)CCNC 34a_100102657272_100000730704 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.4 C=C(C)CCNC 7a_106832991635_100000730704 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.4 C=C(C)CCOC 34a_100000764851_200000210301 [0,0,0,0,0,0|2,1,0]=3 14 B6R0.4 C=C(C)CCOC 34a_100138415774_100000730704 [0,0,0,0,0,0|2,1,0]=3 15 B6R0.4 C=C(C)CCO[13CH3] 34a_100000764851_200025704644 [0,0,0,0,0,0|2,1,0]=3 16 B6R0.4 C=C(C)CCSC 62a_100000730704_200000210301 [0,0,0,0,0,0|2,0,0]=2 17 B6R0.4 C=C(C)CCSC 62a_200000210301_100000730704 [0,0,0,0,0,0|2,0,0]=2 18 B6R0.4 C=C(C)CCS[13CH3] 62a_100000730704_200025704644 [0,0,0,0,0,0|2,0,0]=2 19 B6R0.4 C=C(C)CCS[13CH3] 62a_200025704644_100000730704 [0,0,0,0,0,0|2,0,0]=2 20 B6R0.4 C=C(C)CNCC 2230a_100015525214_100000748629 [0,0,0,0,0,0|4,0,0]=4 21 B6R0.4 C=C(C)COCC 34a_100000210245_100000210202 [0,0,0,0,0,0|4,0,0]=4 22 B6R0.4 C=C(C)COCC 34a_100121572206_100000748629 [0,0,0,0,0,0|4,0,0]=4 23 B6R0.4 C=C(C)CSCC 62a_100000210202_100000211660 [0,0,0,0,0,0|4,0,0]=4 24 B6R0.4 C=C(C)CSCC 62a_100000748629_100000210202 [0,0,0,0,0,0|4,0,0]=4 25 B6R0.4 C=C(F)CNCC 2230a_100015525214_100009893438 [0,0,0,0,0,0|4,0,0]=4 26 B6R0.4 C=C(F)COCC 34a_100121572206_100009893438 [0,0,0,0,0,0|4,0,0]=4 27 B6R0.4 C=C(F)COCC 34a_200010262243_100000210202 [0,0,0,0,0,0|4,0,0]=4 28 B6R0.4 C=C(F)CSCC 62a_100000042424_100000210202 [0,0,0,0,0,0|4,0,0]=4 29 B6R0.4 C=C(F)CSCC 62a_100000210202_100000042424 [0,0,0,0,0,0|4,0,0]=4 30 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [0,0,0,0,0,0|2,0,1]=3 31 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [0,0,0,0,0,0|2,0,1]=3 32 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [0,0,0,0,0,0|2,0,1]=3 33 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [0,0,0,0,0,0|3,0,1]=4 34 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [0,0,0,0,0,0|3,0,1]=4 35 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [0,0,0,0,0,0|3,0,1]=4 36 B6R0.4 CC#CCC(=O)C 1458a_100000070787_100000748600 [0,0,0,0,0,0|2,0,1]=3 37 B6R0.4 CC(=CCN[13CH3])C 34a_100000718196_200025704644 [0,0,0,0,0,0|3,0,1]=4 38 B6R0.4 CC(=CCO[13CH3])C 34a_100000753907_200025704644 [0,0,0,0,0,0|2,1,1]=4 39 B6R0.4 CC(=CCS[13CH3])C 62a_100000761012_200025704644 [0,0,0,0,0,0|2,0,1]=3 40 B6R0.4 CC(=CCS[13CH3])C 62a_200025704644_100000761012 [0,0,0,0,0,0|2,0,1]=3 41 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [0,0,0,0,0,0|3,0,0]=3 42 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [0,0,0,0,0,0|3,0,0]=3 43 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [0,0,0,0,0,0|3,0,0]=3 44 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [0,0,0,0,0,0|3,0,0]=3 45 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [0,0,0,0,0,0|1,1,0]=2 46 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [0,0,0,0,0,0|1,1,0]=2 47 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [0,0,0,0,0,0|1,0,0]=1 48 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [0,0,0,0,0,0|1,0,0]=1 49 B6R0.4 CC(=O)COCF 34a_100000211253_100015361967 [0,0,0,0,0,0|4,0,0]=4 50 B6R0.4 CC(=O)NCC#N 1626a_100000734998_100015343762 [0,0,0,0,0,0|4,0,0]=4 51 B6R0.4 CC(=O)NCC#N 527a_100000734998_100103153847 [0,0,0,0,0,0|4,0,0]=4 52 B6R0.4 CC(=O)NCCF 11a_100000724931_100015343762 [0,0,0,0,0,0|4,0,0]=4 53 B6R0.4 CC(=O)NCCF 1626a_100000724931_100015343762 [0,0,0,0,0,0|4,0,0]=4 54 B6R0.4 CC(=O)NCCF 240690a_100000724931_100015343762 [0,0,0,0,0,0|4,0,0]=4 55 B6R0.4 CC(=O)NCCF 527a_100000724931_100103153847 [0,0,0,0,0,0|4,0,0]=4 56 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [0,0,0,0,0,0|4,0,0]=4 57 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [0,0,0,0,0,0|4,0,0]=4 58 B6R0.4 CC(=O)OCS[13CH3] 62a_100000076356_200025704644 [0,0,0,0,0,0|2,0,0]=2 59 B6R0.4 CC(=O)OCS[13CH3] 62a_200025704644_100000076356 [0,0,0,0,0,0|2,0,0]=2 60 B6R0.4 CC(Br)CCO[13CH3] 34a_100009893172_200025704644 [0,0,0,0,0,0|2,1,1]=4 61 B6R0.4 CC(C)CCO[13CH3] 34a_100000210254_200025704644 [0,0,0,0,0,0|2,1,1]=4 62 B6R0.4 CC(C)CCO[13CH3] 7a_100000210254_200025704644 [0,0,0,0,0,0|2,1,1]=4 63 B6R0.4 CC(C)CCS[13CH3] 62a_100000210312_200025704644 [0,0,0,0,0,0|2,0,1]=3 64 B6R0.4 CC(C)CCS[13CH3] 62a_200025704644_100000210312 [0,0,0,0,0,0|2,0,1]=3 65 B6R0.4 CC(C)OCS[13CH3] 62a_100000709892_200025704644 [0,0,0,0,0,0|3,0,1]=4 66 B6R0.4 CC(C)OCS[13CH3] 62a_200025704644_100000709892 [0,0,0,0,0,0|3,0,1]=4 67 B6R0.4 CC(O)CCN[13CH3] 2230a_200000755665_200025704644 [0,0,0,0,0,0|2,0,1]=3 68 B6R0.4 CC(O)CCS[13CH3] 62a_100012276601_200025704644 [0,0,0,0,0,0|1,0,1]=2 69 B6R0.4 CC(O)CCS[13CH3] 62a_200025704644_100012276601 [0,0,0,0,0,0|1,0,1]=2 70 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [0,0,0,0,0,0|2,0,1]=3 71 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [0,0,0,0,0,0|2,0,1]=3 72 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [0,0,0,0,0,0|2,0,1]=3 73 B6R0.4 CC=NNC(=O)C 4a_100000189765_200000210099 [0,0,0,0,0,0|4,0,0]=4 74 B6R0.4 CCC#CC(=O)C 1458a_100011827653_200000210301 [0,0,0,0,0,0|2,0,2]=4 75 B6R0.4 CCC#CC(=O)[13CH3] 1458a_100011827653_200025704644 [0,0,0,0,0,0|2,0,2]=4 76 B6R0.4 CCC=CC(=O)C 1458a_100000212282_200000210301 [0,0,0,0,0,0|2,0,2]=4 77 B6R0.4 CCC=CC(=O)[13CH3] 1458a_100000212282_200025704644 [0,0,0,0,0,0|2,0,2]=4 78 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [0,0,0,0,0,0|2,0,0]=2 79 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [0,0,0,0,0,0|2,0,0]=2 80 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [0,0,0,0,0,0|2,0,0]=2 81 B6R0.4 CCCCN(C)C 2230a_100000207549_200000210301 [0,0,0,0,0,0|4,0,0]=4 82 B6R0.4 CCCCN(C)C 2230a_100102631434_100000210211 [0,0,0,0,0,0|4,0,0]=4 83 B6R0.4 CCCCN(C)C 269982a_100000207549_200000210301 [0,0,0,0,0,0|4,0,0]=4 84 B6R0.4 CCCCN(C)C 269982a_100102631434_100000210211 [0,0,0,0,0,0|4,0,0]=4 85 B6R0.4 CCCCN(C)[13CH3] 2230a_100000207549_200025704644 [0,0,0,0,0,0|4,0,0]=4 86 B6R0.4 CCCCN(C)[13CH3] 269982a_100000207549_200025704644 [0,0,0,0,0,0|4,0,0]=4 87 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [0,0,0,0,0,0|3,0,0]=3 88 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [0,0,0,0,0,0|3,0,0]=3 89 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [0,0,0,0,0,0|3,0,0]=3 90 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [0,0,0,0,0,0|3,0,0]=3 91 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [0,0,0,0,0,0|3,0,0]=3 92 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [0,0,0,0,0,0|3,0,0]=3 93 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [0,0,0,0,0,0|2,0,0]=2 94 B6R0.4 CCNCC(C)O 2230a_100000210904_100000210202 [0,0,0,0,0,0|3,0,1]=4 95 B6R0.4 CCNCC(C)O 2230a_100015525214_100011218427 [0,0,0,0,0,0|3,0,1]=4 96 B6R0.4 CCNCC(C)O 34a_100000210904_100000210202 [0,0,0,0,0,0|3,0,1]=4 97 B6R0.4 CCNC[C@@H](C)O 2230a_100015525214_100009817552 [0,0,0,0,0,0|3,0,1]=4 98 B6R0.4 CCNNC(=O)C 22a_100000756455_100000070787 [0,0,0,0,0,0|4,0,0]=4 99 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [0,0,0,0,0,0|3,0,0]=3 100 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [0,0,0,0,0,0|3,0,0]=3 101 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [0,0,0,0,0,0|3,0,0]=3 102 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [0,0,0,0,0,0|3,0,0]=3 103 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [0,0,0,0,0,0|2,0,1]=3 104 B6R0.4 CCOCC(C)O 34a_100121572206_100011218427 [0,0,0,0,0,0|3,0,1]=4 105 B6R0.4 CCOC[C@@H](C)O 34a_100121572206_100009817552 [0,0,0,0,0,0|3,0,1]=4 106 B6R0.4 CCOC[N+](=O)[O-] 34a_100121572206_100000761209 [0,0,0,0,0,0|3,0,1]=4 107 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [0,0,0,0,0,0|3,0,0]=3 108 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [0,0,0,0,0,0|3,0,0]=3 109 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [0,0,0,0,0,0|3,0,0]=3 110 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [0,0,0,0,0,0|3,0,0]=3 111 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [0,0,0,0,0,0|2,0,1]=3 112 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [0,0,0,0,0,0|2,0,1]=3 113 B6R0.4 CCSCC(C)O 62a_100000210202_100011218427 [0,0,0,0,0,0|3,0,1]=4 114 B6R0.4 CCSCC(C)O 62a_100011218427_100000210202 [0,0,0,0,0,0|3,0,1]=4 115 B6R0.4 CCSC[C@@H](C)O 62a_100000210202_100009817552 [0,0,0,0,0,0|3,0,1]=4 116 B6R0.4 CCSC[C@@H](C)O 62a_100009817552_100000210202 [0,0,0,0,0,0|3,0,1]=4 117 B6R0.4 CCSC[N+](=O)[O-] 62a_100000210202_100000761209 [0,0,0,0,0,0|3,0,1]=4 118 B6R0.4 CN(C)CCS[13CH3] 62a_200025704644_100000755713 [0,0,0,0,0,0|3,0,0]=3 119 B6R0.4 CNCC=C(C)C 2230a_106832991635_100000761012 [0,0,0,0,0,0|3,0,1]=4 120 B6R0.4 CNCC=C(C)C 34a_100000718196_200000210301 [0,0,0,0,0,0|3,0,1]=4 121 B6R0.4 CNCC=C(C)C 34a_100102657272_100000761012 [0,0,0,0,0,0|3,0,1]=4 122 B6R0.4 CNCC=C(C)C 7a_106832991635_100000761012 [0,0,0,0,0,0|3,0,1]=4 123 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [0,0,0,0,0,0|2,0,0]=2 124 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [0,0,0,0,0,0|2,0,0]=2 125 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [0,0,0,0,0,0|2,0,0]=2 126 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [0,0,0,0,0,0|2,0,0]=2 127 B6R0.4 CNCCC(C)C 2230a_106832991635_100000210312 [0,0,0,0,0,0|3,0,1]=4 128 B6R0.4 CNCCC(C)C 269862a_106832991636_100000185833 [0,0,0,0,0,0|3,0,1]=4 129 B6R0.4 CNCCC(C)C 34a_100102657272_100000210312 [0,0,0,0,0,0|3,0,1]=4 130 B6R0.4 CNCCC(C)C 7a_106832991635_100000210626 [0,0,0,0,0,0|3,0,1]=4 131 B6R0.4 CNCCC(C)O 2230a_106832991635_100012276601 [0,0,0,0,0,0|2,0,1]=3 132 B6R0.4 CNCCC(C)O 2230a_200000755665_200000210301 [0,0,0,0,0,0|2,0,1]=3 133 B6R0.4 CNCCC(C)O 34a_100102657272_100012276601 [0,0,0,0,0,0|2,0,1]=3 134 B6R0.4 CNCCC(C)O 7a_106832991635_100012276601 [0,0,0,0,0,0|2,0,1]=3 135 B6R0.4 CNCCN(C)C 7a_106832991635_100000755713 [0,0,0,0,0,0|4,0,0]=4 136 B6R0.4 CNCOC(=O)C 34a_100102657272_100009813279 [0,0,0,0,0,0|3,0,0]=3 137 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [0,0,0,0,0,0|2,0,0]=2 138 B6R0.4 COC=CC(=O)C 1458a_100016268678_200000210301 [0,0,0,0,0,0|1,1,2]=4 139 B6R0.4 COC=CC(=O)[13CH3] 1458a_100016268678_200025704644 [0,0,0,0,0,0|1,1,2]=4 140 B6R0.4 COCC=C(C)C 34a_100000753907_200000210301 [0,0,0,0,0,0|2,1,1]=4 141 B6R0.4 COCC=C(C)C 34a_100138415774_100000761012 [0,0,0,0,0,0|2,1,1]=4 142 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [0,0,0,0,0,0|1,1,0]=2 143 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [0,0,0,0,0,0|1,1,0]=2 144 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [0,0,0,0,0,0|1,1,0]=2 145 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [0,0,0,0,0,0|1,1,0]=2 146 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [0,0,0,0,0,0|1,1,0]=2 147 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [0,0,0,0,0,0|1,1,0]=2 148 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [0,0,0,0,0,0|1,1,0]=2 149 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [0,0,0,0,0,0|1,1,0]=2 150 B6R0.4 COCCC(C)Br 34a_100009893172_200000210301 [0,0,0,0,0,0|2,1,1]=4 151 B6R0.4 COCCC(C)C 34a_100000210254_200000210301 [0,0,0,0,0,0|2,1,1]=4 152 B6R0.4 COCCC(C)C 34a_100138415774_100000210312 [0,0,0,0,0,0|2,1,1]=4 153 B6R0.4 COCCC(C)C 7a_100000210254_200000210301 [0,0,0,0,0,0|2,1,1]=4 154 B6R0.4 COCCC(C)O 34a_100138415774_100012276601 [0,0,0,0,0,0|1,1,1]=3 155 B6R0.4 COCCC(F)F 34a_100103093639_200000210301 [0,0,0,0,0,0|2,1,1]=4 156 B6R0.4 COCCN(C)C 2230a_100000743101_200000210301 [0,0,0,0,0,0|3,1,0]=4 157 B6R0.4 COCCN(C)C 2230a_100102631434_100011201679 [0,0,0,0,0,0|3,1,0]=4 158 B6R0.4 COCCN(C)C 269982a_100000743101_200000210301 [0,0,0,0,0,0|3,1,0]=4 159 B6R0.4 COCCN(C)C 269982a_100102631434_100000233755 [0,0,0,0,0,0|3,1,0]=4 160 B6R0.4 COCCN(C)[13CH3] 2230a_100000743101_200025704644 [0,0,0,0,0,0|3,1,0]=4 161 B6R0.4 COCCN(C)[13CH3] 269982a_100000743101_200025704644 [0,0,0,0,0,0|3,1,0]=4 162 B6R0.4 COCC[C@@H](C)N 34a_100000706166_200000210301 [0,0,0,0,0,0|2,1,1]=4 163 B6R0.4 COCOC(=O)C 34a_100138415774_100009813279 [0,0,0,0,0,0|2,1,0]=3 164 B6R0.4 CSCC=C(C)C 62a_100000761012_200000210301 [0,0,0,0,0,0|2,0,1]=3 165 B6R0.4 CSCC=C(C)C 62a_200000210301_100000761012 [0,0,0,0,0,0|2,0,1]=3 166 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [0,0,0,0,0,0|1,0,0]=1 167 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [0,0,0,0,0,0|1,0,0]=1 168 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [0,0,0,0,0,0|1,0,0]=1 169 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [0,0,0,0,0,0|1,0,0]=1 170 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [0,0,0,0,0,0|1,0,0]=1 171 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [0,0,0,0,0,0|1,0,0]=1 172 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [0,0,0,0,0,0|1,0,0]=1 173 B6R0.4 CSCCC(C)C 62a_100000210312_200000210301 [0,0,0,0,0,0|2,0,1]=3 174 B6R0.4 CSCCC(C)C 62a_200000210301_100000210312 [0,0,0,0,0,0|2,0,1]=3 175 B6R0.4 CSCCC(C)O 62a_100012276601_200000210301 [0,0,0,0,0,0|1,0,1]=2 176 B6R0.4 CSCCC(C)O 62a_200000210301_100012276601 [0,0,0,0,0,0|1,0,1]=2 177 B6R0.4 CSCCN(C)C 2230a_100000686725_200000210301 [0,0,0,0,0,0|3,0,0]=3 178 B6R0.4 CSCCN(C)C 2230a_100102631434_100000751147 [0,0,0,0,0,0|3,0,0]=3 179 B6R0.4 CSCCN(C)C 269982a_100000686725_200000210301 [0,0,0,0,0,0|3,0,0]=3 180 B6R0.4 CSCCN(C)C 269982a_100102631434_100000212216 [0,0,0,0,0,0|3,0,0]=3 181 B6R0.4 CSCCN(C)C 62a_200000210301_100000755713 [0,0,0,0,0,0|3,0,0]=3 182 B6R0.4 CSCCN(C)[13CH3] 2230a_100000686725_200025704644 [0,0,0,0,0,0|3,0,0]=3 183 B6R0.4 CSCCN(C)[13CH3] 269982a_100000686725_200025704644 [0,0,0,0,0,0|3,0,0]=3 184 B6R0.4 CSCNC(C)C 2230a_100138425928_100011218213 [0,0,0,0,0,0|3,0,1]=4 185 B6R0.4 CSCNC(C)C 34a_100138425928_100011218213 [0,0,0,0,0,0|3,0,1]=4 186 B6R0.4 CSCOC(=O)C 62a_100000076356_200000210301 [0,0,0,0,0,0|2,0,0]=2 187 B6R0.4 CSCOC(=O)C 62a_200000210301_100000076356 [0,0,0,0,0,0|2,0,0]=2 188 B6R0.4 CSCOC(C)C 34a_100000212225_100011218213 [0,0,0,0,0,0|3,0,1]=4 189 B6R0.4 CSCOC(C)C 62a_100000709892_200000210301 [0,0,0,0,0,0|3,0,1]=4 190 B6R0.4 CSCOC(C)C 62a_200000210301_100000709892 [0,0,0,0,0,0|3,0,1]=4 191 B6R0.4 CSCSC(C)C 62a_100000210206_100011218213 [0,0,0,0,0,0|3,0,1]=4 192 B6R0.4 CSCSC(C)C 62a_100011218213_100000210206 [0,0,0,0,0,0|3,0,1]=4 193 B6R0.4 C[C@@H](N)CCO[13CH3] 34a_100000706166_200025704644 [0,0,0,0,0,0|2,1,1]=4 194 B6R0.4 NC(=O)CSCF 62a_100000747473_100015361967 [0,0,0,0,0,0|4,0,0]=4 195 B6R0.4 NC(=O)CSCF 62a_100015361967_100000747473 [0,0,0,0,0,0|4,0,0]=4 196 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [0,0,0,0,0,0|3,0,0]=3 197 B6R0.4 O=C([O-])CSCF 62a_100015361967_100020667443 [0,0,0,0,0,0|3,0,1]=4 198 B6R0.4 O=C([O-])CSCF 62a_100020667443_100015361967 [0,0,0,0,0,0|3,0,1]=4 199 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [0,0,0,0,0,0|3,0,0]=3 200 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [0,0,0,0,0,0|2,0,0]=2 201 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [0,0,0,0,0,0|1,1,0]=2 202 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [0,0,0,0,0,0|1,1,0]=2 203 B6R0.4 [13CH3]OCCC(F)F 34a_100103093639_200025704644 [0,0,0,0,0,0|2,1,1]=4 204 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [0,0,0,0,0,0|1,0,0]=1 205 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [0,0,0,0,0,0|1,0,0]=1 206 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [1,0,0,0,0,0|1,0,2]=4 207 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [1,0,0,0,0,0|1,0,2]=4 208 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [1,0,0,0,0,0|1,0,2]=4 209 B5R0.1 C=C(C)CNC 2230a_106832991635_100000748629 [1,0,0,0,0,0|3,0,0]=4 210 B5R0.1 C=C(C)CNC 34a_100102657272_100000748629 [1,0,0,0,0,0|3,0,0]=4 211 B5R0.1 C=C(C)CNC 7a_106832991635_100000748629 [1,0,0,0,0,0|3,0,0]=4 212 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [1,0,0,0,0,0|2,1,0]=4 213 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [1,0,0,0,0,0|2,1,0]=4 214 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [1,0,0,0,0,0|2,1,0]=4 215 B5R0.1 C=C(C)CSC 62a_100000748629_200000210301 [1,0,0,0,0,0|2,0,0]=3 216 B5R0.1 C=C(C)CSC 62a_200000210301_100000211660 [1,0,0,0,0,0|2,0,0]=3 217 B5R0.1 C=C(C)CS[13CH3] 62a_100000748629_200025704644 [1,0,0,0,0,0|2,0,0]=3 218 B5R0.1 C=C(C)CS[13CH3] 62a_200025704644_100000211660 [1,0,0,0,0,0|2,0,0]=3 219 B5R0.1 C=C(F)CNC 2230a_106832991635_100009893438 [1,0,0,0,0,0|3,0,0]=4 220 B5R0.1 C=C(F)CNC 34a_100102657272_100009893438 [1,0,0,0,0,0|3,0,0]=4 221 B5R0.1 C=C(F)CNC 7a_106832991635_100000042424 [1,0,0,0,0,0|3,0,0]=4 222 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [1,0,0,0,0,0|2,1,0]=4 223 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [1,0,0,0,0,0|2,1,0]=4 224 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [1,0,0,0,0,0|2,1,0]=4 225 B5R0.1 C=C(F)CSC 62a_100000042424_200000210301 [1,0,0,0,0,0|2,0,0]=3 226 B5R0.1 C=C(F)CSC 62a_200000210301_100000042424 [1,0,0,0,0,0|2,0,0]=3 227 B5R0.1 C=C(F)CS[13CH3] 62a_100000042424_200025704644 [1,0,0,0,0,0|2,0,0]=3 228 B5R0.1 C=C(F)CS[13CH3] 62a_200025704644_100000042424 [1,0,0,0,0,0|2,0,0]=3 229 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [1,0,0,0,0,0|1,0,2]=4 230 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [1,0,0,0,0,0|1,0,2]=4 231 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [1,0,0,0,0,0|1,0,2]=4 232 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [1,0,0,0,0,0|1,0,2]=4 233 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [1,0,0,0,0,0|1,0,2]=4 234 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [1,0,0,0,0,0|2,0,1]=4 235 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [1,0,0,0,0,0|2,0,1]=4 236 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [1,0,0,0,0,0|2,0,0]=3 237 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,0,0,0,0,0|1,1,0]=3 238 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,0,0,0,0,0|1,1,0]=3 239 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,0,0,0,0,0|1,1,0]=3 240 B5R0.1 CC(C)CS[13CH3] 62a_100000210624_200025704644 [1,0,0,0,0,0|2,0,1]=4 241 B5R0.1 CC(C)CS[13CH3] 62a_200025704644_100000210760 [1,0,0,0,0,0|2,0,1]=4 242 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [1,0,0,0,0,0|2,0,1]=4 243 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [1,0,0,0,0,0|2,0,1]=4 244 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [1,0,0,0,0,0|1,0,1]=3 245 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [1,0,0,0,0,0|1,0,1]=3 246 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [1,0,0,0,0,0|1,0,2]=4 247 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [1,0,0,0,0,0|1,0,2]=4 248 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [1,0,0,0,0,0|1,0,0]=2 249 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [1,0,0,0,0,0|1,0,0]=2 250 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [1,0,0,0,0,0|1,0,0]=2 251 B5R0.1 CCCN(C)C 2230a_100000747261_200000210301 [1,0,0,0,0,0|3,0,0]=4 252 B5R0.1 CCCN(C)C 2230a_100102631434_100000210303 [1,0,0,0,0,0|3,0,0]=4 253 B5R0.1 CCCN(C)C 269982a_100000747261_200000210301 [1,0,0,0,0,0|3,0,0]=4 254 B5R0.1 CCCN(C)C 269982a_100102631434_100000210303 [1,0,0,0,0,0|3,0,0]=4 255 B5R0.1 CCCN(C)[13CH3] 2230a_100000747261_200025704644 [1,0,0,0,0,0|3,0,0]=4 256 B5R0.1 CCCN(C)[13CH3] 269982a_100000747261_200025704644 [1,0,0,0,0,0|3,0,0]=4 257 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [1,0,0,0,0,0|2,0,0]=3 258 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [1,0,0,0,0,0|2,0,0]=3 259 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [1,0,0,0,0,0|2,0,0]=3 260 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [1,0,0,0,0,0|2,0,0]=3 261 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [1,0,0,0,0,0|2,0,0]=3 262 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [1,0,0,0,0,0|2,0,0]=3 263 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [1,0,0,0,0,0|2,0,0]=3 264 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,0,0,0,0,0|1,0,0]=2 265 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [1,0,0,0,0,0|1,0,1]=3 266 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [1,0,0,0,0,0|2,0,1]=4 267 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [1,0,0,0,0,0|2,0,1]=4 268 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [1,0,0,0,0,0|2,0,1]=4 269 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [1,0,0,0,0,0|2,0,1]=4 270 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [1,0,0,0,0,0|2,0,1]=4 271 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [1,0,0,0,0,0|2,0,1]=4 272 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [1,0,0,0,0,0|2,0,1]=4 273 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [1,0,0,0,0,0|2,0,1]=4 274 B5R0.1 CNC[N+](=O)[O-] 34a_100102657272_100000761209 [1,0,0,0,0,0|2,0,1]=4 275 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [1,0,0,0,0,0|3,0,0]=4 276 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,0,0,0,0,0|1,1,0]=3 277 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,0,0,0,0,0|1,1,0]=3 278 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,0,0,0,0,0|1,1,0]=3 279 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,0,0,0,0,0|1,1,0]=3 280 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,0,0,0,0,0|0,1,1]=3 281 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [1,0,0,0,0,0|1,1,1]=4 282 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [1,0,0,0,0,0|1,1,1]=4 283 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [1,0,0,0,0,0|1,1,1]=4 284 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [1,0,0,0,0,0|1,0,0]=2 285 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [1,0,0,0,0,0|1,0,0]=2 286 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [1,0,0,0,0,0|1,0,0]=2 287 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [1,0,0,0,0,0|1,0,0]=2 288 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [1,0,0,0,0,0|0,0,1]=2 289 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [1,0,0,0,0,0|0,0,1]=2 290 B5R0.1 CSCC(C)C 62a_100000210624_200000210301 [1,0,0,0,0,0|2,0,1]=4 291 B5R0.1 CSCC(C)C 62a_200000210301_100000210760 [1,0,0,0,0,0|2,0,1]=4 292 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [1,0,0,0,0,0|1,0,1]=3 293 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [1,0,0,0,0,0|1,0,1]=3 294 B5R0.1 CSCC(F)F 62a_100011934356_200000210301 [1,0,0,0,0,0|2,0,1]=4 295 B5R0.1 CSCC(F)F 62a_200000210301_100011934356 [1,0,0,0,0,0|2,0,1]=4 296 B5R0.1 CSCN(C)C 2230a_100102631434_100011218213 [1,0,0,0,0,0|3,0,0]=4 297 B5R0.1 CSCN(C)C 269982a_100102631434_100011218213 [1,0,0,0,0,0|3,0,0]=4 298 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [1,0,0,0,0,0|1,0,1]=3 299 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [1,0,0,0,0,0|1,0,1]=3 300 B5R0.1 CSC[N+](=O)[O-] 62a_200000210301_100000761209 [1,0,0,0,0,0|1,0,1]=3 301 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [1,0,0,0,0,0|1,0,1]=3 302 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [1,0,0,0,0,0|1,0,1]=3 303 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [1,0,0,0,0,0|2,0,1]=4 304 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,0,0,0,0,0|1,1,0]=3 305 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [1,0,0,0,0,0|2,0,0]=3 306 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,0,0,0,0,0|1,0,0]=2 307 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [1,0,0,0,0,0|1,0,0]=2 308 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [1,0,0,0,0,0|1,0,0]=2 309 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [1,0,0,0,0,0|0,0,1]=2 310 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [1,0,0,0,0,0|0,0,1]=2 311 B5R0.1 [13CH3]SCC(F)F 62a_100011934356_200025704644 [1,0,0,0,0,0|2,0,1]=4 312 B5R0.1 [13CH3]SCC(F)F 62a_200025704644_100011934356 [1,0,0,0,0,0|2,0,1]=4 313 B5R0.1 [13CH3]SC[N+](=O)[O-] 62a_200025704644_100000761209 [1,0,0,0,0,0|1,0,1]=3 314 B5R0.2 C#CCCNC 2230a_106832991635_100000688953 [1,0,0,0,0,0|2,0,1]=4 315 B5R0.2 C#CCCNC 34a_100000755551_200000210301 [1,0,0,0,0,0|2,0,1]=4 316 B5R0.2 C#CCCNC 34a_100102657272_100000688953 [1,0,0,0,0,0|2,0,1]=4 317 B5R0.2 C#CCCNC 7a_106832991635_100000688953 [1,0,0,0,0,0|2,0,1]=4 318 B5R0.2 C#CCCN[13CH3] 34a_100000755551_200025704644 [1,0,0,0,0,0|2,0,1]=4 319 B5R0.2 C#CCCOC 34a_100011215631_200000210301 [1,0,0,0,0,0|1,1,1]=4 320 B5R0.2 C#CCCOC 34a_100138415774_100000688953 [1,0,0,0,0,0|1,1,1]=4 321 B5R0.2 C#CCCO[13CH3] 34a_100011215631_200025704644 [1,0,0,0,0,0|1,1,1]=4 322 B5R0.2 C#CCCSC 62a_100000688953_200000210301 [1,0,0,0,0,0|1,0,1]=3 323 B5R0.2 C#CCCSC 62a_200000210301_100000688953 [1,0,0,0,0,0|1,0,1]=3 324 B5R0.2 C#CCCS[13CH3] 62a_100000688953_200025704644 [1,0,0,0,0,0|1,0,1]=3 325 B5R0.2 C#CCCS[13CH3] 62a_200025704644_100000688953 [1,0,0,0,0,0|1,0,1]=3 326 B5R0.2 C/C=C/CNC 34a_100102657272_100102629194 [1,0,0,0,0,0|2,0,1]=4 327 B5R0.2 C/C=C/CNC 7a_106832991635_100102629194 [1,0,0,0,0,0|2,0,1]=4 328 B5R0.2 C/C=C/COC 34a_100016270725_200000210301 [1,0,0,0,0,0|1,1,1]=4 329 B5R0.2 C/C=C/COC 34a_100138415774_100102629194 [1,0,0,0,0,0|1,1,1]=4 330 B5R0.2 C/C=C/CO[13CH3] 34a_100016270725_200025704644 [1,0,0,0,0,0|1,1,1]=4 331 B5R0.2 C/C=C/CSC 62a_100102629194_200000210301 [1,0,0,0,0,0|1,0,1]=3 332 B5R0.2 C/C=C/CSC 62a_200000210301_100102629194 [1,0,0,0,0,0|1,0,1]=3 333 B5R0.2 C/C=C/CS[13CH3] 62a_100102629194_200025704644 [1,0,0,0,0,0|1,0,1]=3 334 B5R0.2 C/C=C/CS[13CH3] 62a_200025704644_100102629194 [1,0,0,0,0,0|1,0,1]=3 335 B5R0.2 C=CCCNC 2230a_100015191253_200000210301 [1,0,0,0,0,0|2,0,0]=3 336 B5R0.2 C=CCCNC 2230a_106832991635_100000754431 [1,0,0,0,0,0|2,0,0]=3 337 B5R0.2 C=CCCNC 34a_100102657272_100000754431 [1,0,0,0,0,0|2,0,0]=3 338 B5R0.2 C=CCCNC 7a_106832991635_100000754431 [1,0,0,0,0,0|2,0,0]=3 339 B5R0.2 C=CCCN[13CH3] 2230a_100015191253_200025704644 [1,0,0,0,0,0|2,0,0]=3 340 B5R0.2 C=CCCOC 34a_100011205117_200000210301 [1,0,0,0,0,0|1,1,0]=3 341 B5R0.2 C=CCCOC 34a_100138415774_100000754431 [1,0,0,0,0,0|1,1,0]=3 342 B5R0.2 C=CCCO[13CH3] 34a_100011205117_200025704644 [1,0,0,0,0,0|1,1,0]=3 343 B5R0.2 C=CCCSC 62a_100000754431_200000210301 [1,0,0,0,0,0|1,0,0]=2 344 B5R0.2 C=CCCSC 62a_200000210301_100000754431 [1,0,0,0,0,0|1,0,0]=2 345 B5R0.2 C=CCCS[13CH3] 62a_100000754431_200025704644 [1,0,0,0,0,0|1,0,0]=2 346 B5R0.2 C=CCCS[13CH3] 62a_200025704644_100000754431 [1,0,0,0,0,0|1,0,0]=2 347 B5R0.2 C=CCNCC 2230a_100015525214_100000210623 [1,0,0,0,0,0|3,0,0]=4 348 B5R0.2 C=CCNCC 2230a_100020586998_100000210202 [1,0,0,0,0,0|3,0,0]=4 349 B5R0.2 C=CCOCC 34a_100121572206_100015514636 [1,0,0,0,0,0|3,0,0]=4 350 B5R0.2 C=CCOCC 34a_200000210373_100000210202 [1,0,0,0,0,0|3,0,0]=4 351 B5R0.2 C=CCSCC 62a_100000210202_100000210623 [1,0,0,0,0,0|3,0,0]=4 352 B5R0.2 C=CCSCC 62a_100000210623_100000210202 [1,0,0,0,0,0|3,0,0]=4 353 B5R0.2 CC#CCSC 62a_100000748600_200000210301 [1,0,0,0,0,0|1,0,2]=4 354 B5R0.2 CC#CCSC 62a_200000210301_100000748600 [1,0,0,0,0,0|1,0,2]=4 355 B5R0.2 CC#CCS[13CH3] 62a_100000748600_200025704644 [1,0,0,0,0,0|1,0,2]=4 356 B5R0.2 CC#CCS[13CH3] 62a_200025704644_100000748600 [1,0,0,0,0,0|1,0,2]=4 357 B5R0.2 CC=CCNC 2230a_106832991635_100000070051 [1,0,0,0,0,0|2,0,1]=4 358 B5R0.2 CC=CCNC 34a_100102657272_100000070051 [1,0,0,0,0,0|2,0,1]=4 359 B5R0.2 CC=CCNC 7a_106832991635_100000070051 [1,0,0,0,0,0|2,0,1]=4 360 B5R0.2 CC=CCOC 34a_100138415774_100000070051 [1,0,0,0,0,0|1,1,1]=4 361 B5R0.2 CC=CCSC 62a_100000070051_200000210301 [1,0,0,0,0,0|1,0,1]=3 362 B5R0.2 CC=CCSC 62a_200000210301_100000070051 [1,0,0,0,0,0|1,0,1]=3 363 B5R0.2 CC=CCS[13CH3] 62a_100000070051_200025704644 [1,0,0,0,0,0|1,0,1]=3 364 B5R0.2 CC=CCS[13CH3] 62a_200025704644_100000070051 [1,0,0,0,0,0|1,0,1]=3 365 B5R0.2 CCCCNC 2230a_100000102301_200000210301 [1,0,0,0,0,0|2,0,1]=4 366 B5R0.2 CCCCNC 2230a_106832991635_100000210211 [1,0,0,0,0,0|2,0,1]=4 367 B5R0.2 CCCCNC 34a_100102657272_100000210210 [1,0,0,0,0,0|2,0,1]=4 368 B5R0.2 CCCCNC 7a_106832991635_100000210211 [1,0,0,0,0,0|2,0,1]=4 369 B5R0.2 CCCCNC 7a_106832991798_200000210301 [1,0,0,0,0,0|2,0,1]=4 370 B5R0.2 CCCCN[13CH3] 2230a_100000102301_200025704644 [1,0,0,0,0,0|2,0,1]=4 371 B5R0.2 CCCCN[13CH3] 7a_106832991798_200025704644 [1,0,0,0,0,0|2,0,1]=4 372 B5R0.2 CCCCOC 34a_100000210227_200000210301 [1,0,0,0,0,0|1,1,1]=4 373 B5R0.2 CCCCOC 34a_100138415774_100000210210 [1,0,0,0,0,0|1,1,1]=4 374 B5R0.2 CCCCOC 7a_100000210227_200000210301 [1,0,0,0,0,0|1,1,1]=4 375 B5R0.2 CCCCO[13CH3] 34a_100000210227_200025704644 [1,0,0,0,0,0|1,1,1]=4 376 B5R0.2 CCCCO[13CH3] 7a_100000210227_200025704644 [1,0,0,0,0,0|1,1,1]=4 377 B5R0.2 CCCCSC 62a_100000210211_200000210301 [1,0,0,0,0,0|1,0,1]=3 378 B5R0.2 CCCCSC 62a_200000210301_100000210210 [1,0,0,0,0,0|1,0,1]=3 379 B5R0.2 CCCCS[13CH3] 62a_100000210211_200025704644 [1,0,0,0,0,0|1,0,1]=3 380 B5R0.2 CCCCS[13CH3] 62a_200025704644_100000210210 [1,0,0,0,0,0|1,0,1]=3 381 B5R0.2 CCNCC=O 2230a_100015525214_200015260668 [1,0,0,0,0,0|2,0,0]=3 382 B5R0.2 CCNCCO 2230a_100015525214_100000211926 [1,0,0,0,0,0|2,0,1]=4 383 B5R0.2 CCNCCO 2230a_100016997473_100000210202 [1,0,0,0,0,0|2,0,1]=4 384 B5R0.2 CCNCCO 34a_100016990907_100000210202 [1,0,0,0,0,0|2,0,1]=4 385 B5R0.2 CCNCSC 2230a_100015525214_100011218213 [1,0,0,0,0,0|2,0,1]=4 386 B5R0.2 CCOCC=O 34a_100121572206_200009817547 [1,0,0,0,0,0|2,0,0]=3 387 B5R0.2 CCOCCO 34a_100121572206_100000211926 [1,0,0,0,0,0|2,0,1]=4 388 B5R0.2 CCOCSC 34a_100121572206_100011218213 [1,0,0,0,0,0|2,0,1]=4 389 B5R0.2 CCOCSC 62a_100000739092_200000210301 [1,0,0,0,0,0|2,0,1]=4 390 B5R0.2 CCOCSC 62a_200000210301_100000739092 [1,0,0,0,0,0|2,0,1]=4 391 B5R0.2 CCOCS[13CH3] 62a_100000739092_200025704644 [1,0,0,0,0,0|2,0,1]=4 392 B5R0.2 CCOCS[13CH3] 62a_200025704644_100000739092 [1,0,0,0,0,0|2,0,1]=4 393 B5R0.2 CCSCC=O 62a_100000210202_200015260668 [1,0,0,0,0,0|2,0,0]=3 394 B5R0.2 CCSCC=O 62a_200015260668_100000210202 [1,0,0,0,0,0|2,0,0]=3 395 B5R0.2 CCSCCO 62a_100000210202_100000211926 [1,0,0,0,0,0|2,0,1]=4 396 B5R0.2 CCSCCO 62a_100000211926_100000210202 [1,0,0,0,0,0|2,0,1]=4 397 B5R0.2 CCSCSC 62a_100000210202_100011218213 [1,0,0,0,0,0|2,0,1]=4 398 B5R0.2 CCSCSC 62a_100011218213_100000210202 [1,0,0,0,0,0|2,0,1]=4 399 B5R0.2 CNCCC#N 2230a_106832991635_100011215226 [1,0,0,0,0,0|2,0,1]=4 400 B5R0.2 CNCCC#N 7a_106832991635_100000184422 [1,0,0,0,0,0|2,0,1]=4 401 B5R0.2 CNCCCF 2230a_100015189416_200000210301 [1,0,0,0,0,0|2,0,1]=4 402 B5R0.2 CNCCCF 2230a_106832991635_100011934791 [1,0,0,0,0,0|2,0,1]=4 403 B5R0.2 CNCCCF 34a_100015189416_200000210301 [1,0,0,0,0,0|2,0,1]=4 404 B5R0.2 CNCCCF 34a_100102657272_100011934791 [1,0,0,0,0,0|2,0,1]=4 405 B5R0.2 CNCCCF 7a_106832991635_100011934791 [1,0,0,0,0,0|2,0,1]=4 406 B5R0.2 CNCCCO 2230a_106832991635_100000230001 [1,0,0,0,0,0|1,0,1]=3 407 B5R0.2 CNCCCO 34a_100102657272_100000230001 [1,0,0,0,0,0|1,0,1]=3 408 B5R0.2 CNCCCO 7a_106832991635_100011215043 [1,0,0,0,0,0|1,0,1]=3 409 B5R0.2 CNCCOC 2230a_100000209980_200000210301 [1,0,0,0,0,0|2,1,0]=4 410 B5R0.2 CNCCOC 2230a_106832991635_100011201679 [1,0,0,0,0,0|2,1,0]=4 411 B5R0.2 CNCCOC 34a_100102657272_100011201679 [1,0,0,0,0,0|2,1,0]=4 412 B5R0.2 CNCCOC 7a_106832991635_100000233755 [1,0,0,0,0,0|2,1,0]=4 413 B5R0.2 CNCCSC 2230a_100020590264_200000210301 [1,0,0,0,0,0|2,0,0]=3 414 B5R0.2 CNCCSC 2230a_106832991635_100000751147 [1,0,0,0,0,0|2,0,0]=3 415 B5R0.2 CNCCSC 34a_100102657272_100000212216 [1,0,0,0,0,0|2,0,0]=3 416 B5R0.2 CNCCSC 7a_106832991635_100000212216 [1,0,0,0,0,0|2,0,0]=3 417 B5R0.2 COCCCBr 34a_100011217188_200000210301 [1,0,0,0,0,0|1,1,1]=4 418 B5R0.2 COCCCCl 34a_100000230001_200000210301 [1,0,0,0,0,0|1,1,1]=4 419 B5R0.2 COCCCF 34a_100000759539_200000210301 [1,0,0,0,0,0|1,1,1]=4 420 B5R0.2 COCCCF 34a_100138415774_100011934791 [1,0,0,0,0,0|1,1,1]=4 421 B5R0.2 COCCCN 34a_100000182051_200000210301 [1,0,0,0,0,0|1,1,1]=4 422 B5R0.2 COCCCO 34a_100138415774_100000230001 [1,0,0,0,0,0|0,1,1]=3 423 B5R0.2 COCCN[13CH3] 2230a_100000209980_200025704644 [1,0,0,0,0,0|2,1,0]=4 424 B5R0.2 COCCOC 34a_100000210237_200000210301 [1,0,0,0,0,0|2,1,0]=4 425 B5R0.2 COCCOC 34a_100138415774_100011201679 [1,0,0,0,0,0|2,1,0]=4 426 B5R0.2 COCCON 34a_100000700252_200000210301 [1,0,0,0,0,0|2,1,0]=4 427 B5R0.2 COCCO[13CH3] 34a_100000210237_200025704644 [1,0,0,0,0,0|2,1,0]=4 428 B5R0.2 COCCSC 34a_100000230434_200000210301 [1,0,0,0,0,0|2,0,0]=3 429 B5R0.2 COCCSC 34a_100138415774_100000212216 [1,0,0,0,0,0|2,0,0]=3 430 B5R0.2 COCCSC 62a_100000233755_200000210301 [1,0,0,0,0,0|2,0,0]=3 431 B5R0.2 COCCSC 62a_200000210301_100000233755 [1,0,0,0,0,0|2,0,0]=3 432 B5R0.2 COCCSC 7a_100000230434_200000210301 [1,0,0,0,0,0|2,0,0]=3 433 B5R0.2 COCCS[13CH3] 62a_100000233755_200025704644 [1,0,0,0,0,0|2,0,0]=3 434 B5R0.2 COCCS[13CH3] 62a_200025704644_100000233755 [1,0,0,0,0,0|2,0,0]=3 435 B5R0.2 CSCCC#N 62a_100011215226_200000210301 [1,0,0,0,0,0|1,0,1]=3 436 B5R0.2 CSCCC#N 62a_200000210301_100011215226 [1,0,0,0,0,0|1,0,1]=3 437 B5R0.2 CSCCCF 62a_100011934791_200000210301 [1,0,0,0,0,0|1,0,1]=3 438 B5R0.2 CSCCCF 62a_200000210301_100011934791 [1,0,0,0,0,0|1,0,1]=3 439 B5R0.2 CSCCCO 62a_100011215043_200000210301 [1,0,0,0,0,0|0,0,1]=2 440 B5R0.2 CSCCCO 62a_200000210301_100011215043 [1,0,0,0,0,0|0,0,1]=2 441 B5R0.2 CSCCN[13CH3] 2230a_100020590264_200025704644 [1,0,0,0,0,0|2,0,0]=3 442 B5R0.2 CSCCO[13CH3] 34a_100000230434_200025704644 [1,0,0,0,0,0|2,0,0]=3 443 B5R0.2 CSCCO[13CH3] 7a_100000230434_200025704644 [1,0,0,0,0,0|2,0,0]=3 444 B5R0.2 CSCCSC 62a_100000212216_200000210301 [1,0,0,0,0,0|2,0,0]=3 445 B5R0.2 CSCCSC 62a_200000210301_100000751147 [1,0,0,0,0,0|2,0,0]=3 446 B5R0.2 CSCCS[13CH3] 62a_100000212216_200025704644 [1,0,0,0,0,0|2,0,0]=3 447 B5R0.2 CSCCS[13CH3] 62a_200025704644_100000751147 [1,0,0,0,0,0|2,0,0]=3 448 B5R0.2 CSCSC#N 62a_100000211825_200000210301 [1,0,0,0,0,0|2,0,1]=4 449 B5R0.2 CSCSC#N 62a_200000210301_100000211825 [1,0,0,0,0,0|2,0,1]=4 450 B5R0.2 CSCSCF 62a_100011218213_100015361967 [1,0,0,0,0,0|2,0,1]=4 451 B5R0.2 CSCSCF 62a_100015361967_100011218213 [1,0,0,0,0,0|2,0,1]=4 452 B5R0.2 O=CCSCF 62a_100015361967_200015260668 [1,0,0,0,0,0|3,0,0]=4 453 B5R0.2 O=CCSCF 62a_200015260668_100015361967 [1,0,0,0,0,0|3,0,0]=4 454 B5R0.2 [13CH3]NCCCF 2230a_100015189416_200025704644 [1,0,0,0,0,0|2,0,1]=4 455 B5R0.2 [13CH3]NCCCF 34a_100015189416_200025704644 [1,0,0,0,0,0|2,0,1]=4 456 B5R0.2 [13CH3]OCCCBr 34a_100011217188_200025704644 [1,0,0,0,0,0|1,1,1]=4 457 B5R0.2 [13CH3]OCCCCl 34a_100000230001_200025704644 [1,0,0,0,0,0|1,1,1]=4 458 B5R0.2 [13CH3]OCCCF 34a_100000759539_200025704644 [1,0,0,0,0,0|1,1,1]=4 459 B5R0.2 [13CH3]OCCCN 34a_100000182051_200025704644 [1,0,0,0,0,0|1,1,1]=4 460 B5R0.2 [13CH3]OCCON 34a_100000700252_200025704644 [1,0,0,0,0,0|2,1,0]=4 461 B5R0.2 [13CH3]SCCC#N 62a_100011215226_200025704644 [1,0,0,0,0,0|1,0,1]=3 462 B5R0.2 [13CH3]SCCC#N 62a_200025704644_100011215226 [1,0,0,0,0,0|1,0,1]=3 463 B5R0.2 [13CH3]SCCCF 62a_100011934791_200025704644 [1,0,0,0,0,0|1,0,1]=3 464 B5R0.2 [13CH3]SCCCF 62a_200025704644_100011934791 [1,0,0,0,0,0|1,0,1]=3 465 B5R0.2 [13CH3]SCCCO 62a_100011215043_200025704644 [1,0,0,0,0,0|0,0,1]=2 466 B5R0.2 [13CH3]SCCCO 62a_200025704644_100011215043 [1,0,0,0,0,0|0,0,1]=2 467 B5R0.2 [13CH3]SCSC#N 62a_100000211825_200025704644 [1,0,0,0,0,0|2,0,1]=4 468 B5R0.2 [13CH3]SCSC#N 62a_200025704644_100000211825 [1,0,0,0,0,0|2,0,1]=4 469 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [0,1,0,0,0,0|2,0,1]=4 470 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [0,1,0,0,0,0|2,0,1]=4 471 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,1,0,0,0,0|3,0,0]=4 472 B7R0.2 CC(=O)OC(C)S[13CH3] 62a_100009818208_200025704644 [0,1,0,0,0,0|2,0,0]=3 473 B7R0.2 CC(=O)OC(C)S[13CH3] 62a_200025704644_100009818208 [0,1,0,0,0,0|2,0,0]=3 474 B7R0.2 CC(C)CC(C)S[13CH3] 62a_100000731052_200025704644 [0,1,0,0,0,0|2,0,1]=4 475 B7R0.2 CC(C)CC(C)S[13CH3] 62a_200025704644_100000731052 [0,1,0,0,0,0|2,0,1]=4 476 B7R0.2 CC(CN(C)C)S[13CH3] 62a_100020606517_200025704644 [0,1,0,0,0,0|3,0,0]=4 477 B7R0.2 CC(CN(C)C)S[13CH3] 62a_200025704644_100020606517 [0,1,0,0,0,0|3,0,0]=4 478 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,1,0,0,0,0|2,0,1]=4 479 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,1,0,0,0,0|2,0,1]=4 480 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,1,0,0,0,0|2,0,1]=4 481 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,1,0,0,0,0|1,0,2]=4 482 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [0,1,0,0,0,0|2,0,0]=3 483 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [0,1,0,0,0,0|2,0,0]=3 484 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [0,1,0,0,0,0|2,0,0]=3 485 B7R0.2 CCC(C)NC(=O)C 11a_100000209981_100015343762 [0,1,0,0,0,0|3,0,0]=4 486 B7R0.2 CCC(C)NC(=O)C 1626a_100000209981_100015343762 [0,1,0,0,0,0|3,0,0]=4 487 B7R0.2 CCC(C)NC(=O)C 240690a_100000209981_100015343762 [0,1,0,0,0,0|3,0,0]=4 488 B7R0.2 CCC(C)NC(=O)C 527a_100000209981_100103153847 [0,1,0,0,0,0|3,0,0]=4 489 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,1,0,0,0,0|2,0,0]=3 490 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,1,0,0,0,0|2,0,0]=3 491 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,1,0,0,0,0|2,0,0]=3 492 B7R0.2 CCN(C)CC(=O)C 1458a_100116209913_200000210301 [0,1,0,0,0,0|3,0,0]=4 493 B7R0.2 CCN(C)CC(=O)N 2230a_100000225621_100000747473 [0,1,0,0,0,0|3,0,0]=4 494 B7R0.2 CCN(C)CC(=O)N 2230a_100000739694_100000210202 [0,1,0,0,0,0|3,0,0]=4 495 B7R0.2 CCN(C)CC(=O)N 269982a_100000225621_100000187820 [0,1,0,0,0,0|3,0,0]=4 496 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,1,0,0,0,0|2,0,0]=3 497 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,1,0,0,0,0|2,0,0]=3 498 B7R0.2 CCN(C)CC(=O)[13CH3] 1458a_100116209913_200025704644 [0,1,0,0,0,0|3,0,0]=4 499 B7R0.2 CCN(C)CC(=O)[O-] 269982a_100000225621_100020667443 [0,1,0,0,0,0|2,0,1]=4 500 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,1,0,0,0,0|2,0,0]=3 501 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [0,1,0,0,0,0|2,0,0]=3 502 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,1,0,0,0,0|3,0,0]=4 503 B7R0.2 CNC(=O)CC(=O)C 1458a_100000070787_100000183359 [0,1,0,0,0,0|2,0,1]=4 504 B7R0.2 CNC(=O)CC(=O)N 240690a_100102657272_100134613110 [0,1,0,0,0,0|2,0,1]=4 505 B7R0.2 CNC(=O)CC(=O)N 527a_100102657272_100134613110 [0,1,0,0,0,0|2,0,1]=4 506 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [0,1,0,0,0,0|1,1,1]=4 507 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [0,1,0,0,0,0|1,1,1]=4 508 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [0,1,0,0,0,0|1,1,1]=4 509 B7R0.2 CSC(C)CC(C)C 62a_100000731052_200000210301 [0,1,0,0,0,0|2,0,1]=4 510 B7R0.2 CSC(C)CC(C)C 62a_200000210301_100000731052 [0,1,0,0,0,0|2,0,1]=4 511 B7R0.2 CSC(C)CN(C)C 62a_100020606517_200000210301 [0,1,0,0,0,0|3,0,0]=4 512 B7R0.2 CSC(C)CN(C)C 62a_200000210301_100020606517 [0,1,0,0,0,0|3,0,0]=4 513 B7R0.2 CSC(C)OC(=O)C 62a_100009818208_200000210301 [0,1,0,0,0,0|2,0,0]=3 514 B7R0.2 CSC(C)OC(=O)C 62a_200000210301_100009818208 [0,1,0,0,0,0|2,0,0]=3 515 B7R0.3 C#CC(=O)C/C=C/C 1458a_100000211873_100102629194 [0,1,0,0,0,0|2,0,1]=4 516 B7R0.3 C#CC(=O)CC#CC 1458a_100000211873_100000748600 [0,1,0,0,0,0|2,0,1]=4 517 B7R0.3 C#CC(=O)CC=CC 1458a_100000211873_100000070051 [0,1,0,0,0,0|2,0,1]=4 518 B7R0.3 C#CC(=O)CCC#N 1458a_100000211873_100011215226 [0,1,0,0,0,0|3,0,0]=4 519 B7R0.3 C#CC(=O)CCC=C 1458a_100000211873_100000754431 [0,1,0,0,0,0|2,0,1]=4 520 B7R0.3 C#CC(=O)CCCC 1458a_100000211873_100000210211 [0,1,0,0,0,0|2,0,0]=3 521 B7R0.3 C#CC(=O)CCCF 1458a_100000211873_100011934791 [0,1,0,0,0,0|3,0,0]=4 522 B7R0.3 C#CC(=O)CCCO 1458a_100000211873_100011215043 [0,1,0,0,0,0|3,0,0]=4 523 B7R0.3 C#CC(=O)CCOC 1458a_100000211873_100000233755 [0,1,0,0,0,0|1,1,0]=3 524 B7R0.3 C#CC(=O)CCSC 1458a_100000211873_100000751147 [0,1,0,0,0,0|1,0,0]=2 525 B7R0.3 C#CCCC(=O)C#C 1458a_100000211873_100000753159 [0,1,0,0,0,0|2,0,1]=4 526 B7R0.3 C#CCCC(=O)C=C 1458a_100000185746_100000753159 [0,1,0,0,0,0|2,0,1]=4 527 B7R0.3 C#CCCC(=O)CC 1458a_100000210414_100000753159 [0,1,0,0,0,0|2,0,1]=4 528 B7R0.3 C#CCCC(=O)CC 1458a_100000692101_100000210202 [0,1,0,0,0,0|2,0,1]=4 529 B7R0.3 C#CCCC(=O)CF 1458a_100000692101_100015361967 [0,1,0,0,0,0|2,0,1]=4 530 B7R0.3 C#CCCC(=O)CO 1458a_100000210174_100000753159 [0,1,0,0,0,0|1,0,1]=3 531 B7R0.3 C#CCCC(=O)NC 11a_106832991635_100000692101 [0,1,0,0,0,0|2,0,1]=4 532 B7R0.3 C#CCCC(=O)NC 1626a_100102657272_100000692101 [0,1,0,0,0,0|2,0,1]=4 533 B7R0.3 C#CCCC(=O)NC 240690a_100102657272_100000692101 [0,1,0,0,0,0|2,0,1]=4 534 B7R0.3 C#CCCC(=O)NC 527a_100102657272_100000692101 [0,1,0,0,0,0|2,0,1]=4 535 B7R0.3 C#CCNC(=O)CO 240690a_100000212058_100000210174 [0,1,0,0,0,0|2,0,1]=4 536 B7R0.3 C#CCNC(=O)CO 527a_100000212058_100000210174 [0,1,0,0,0,0|2,0,1]=4 537 B7R0.3 C/C=C/CC(=O)CC 1458a_100000210414_100102629194 [0,1,0,0,0,0|2,0,1]=4 538 B7R0.3 C/C=C/CC(=O)CO 1458a_100000210174_100102629194 [0,1,0,0,0,0|1,0,1]=3 539 B7R0.3 C=CC(=O)C/C=C/C 1458a_100000185746_100102629194 [0,1,0,0,0,0|2,0,1]=4 540 B7R0.3 C=CC(=O)CC#CC 1458a_100000185746_100000748600 [0,1,0,0,0,0|2,0,1]=4 541 B7R0.3 C=CC(=O)CC=CC 1458a_100000185746_100000070051 [0,1,0,0,0,0|2,0,1]=4 542 B7R0.3 C=CC(=O)CCC#N 1458a_100000185746_100011215226 [0,1,0,0,0,0|3,0,0]=4 543 B7R0.3 C=CC(=O)CCCC 1458a_100000185746_100000210211 [0,1,0,0,0,0|2,0,0]=3 544 B7R0.3 C=CC(=O)CCCF 1458a_100000185746_100011934791 [0,1,0,0,0,0|3,0,0]=4 545 B7R0.3 C=CC(=O)CCCO 1458a_100000185746_100011215043 [0,1,0,0,0,0|3,0,0]=4 546 B7R0.3 C=CC(=O)CCOC 1458a_100000185746_100000233755 [0,1,0,0,0,0|1,1,0]=3 547 B7R0.3 C=CC(=O)CCSC 1458a_100000185746_100000751147 [0,1,0,0,0,0|1,0,0]=2 548 B7R0.3 C=CC(=O)NCCC 1626a_100020643023_100000185746 [0,1,0,0,0,0|3,0,0]=4 549 B7R0.3 C=CC(=O)NCCC 240690a_100020643023_200121576911 [0,1,0,0,0,0|3,0,0]=4 550 B7R0.3 C=CCCC(=O)C=C 1458a_100000185746_100000754431 [0,1,0,0,0,0|2,0,1]=4 551 B7R0.3 C=CCCC(=O)CC 1458a_100000210414_100000754431 [0,1,0,0,0,0|2,0,1]=4 552 B7R0.3 C=CCCC(=O)CC 1458a_100000749702_100000210202 [0,1,0,0,0,0|2,0,1]=4 553 B7R0.3 C=CCCC(=O)CF 1458a_100000749702_100015361967 [0,1,0,0,0,0|2,0,1]=4 554 B7R0.3 C=CCCC(=O)CO 1458a_100000210174_100000754431 [0,1,0,0,0,0|1,0,1]=3 555 B7R0.3 C=CCCC(=O)NC 11a_106832991635_100000749702 [0,1,0,0,0,0|2,0,1]=4 556 B7R0.3 C=CCCC(=O)NC 1626a_100102657272_100000749702 [0,1,0,0,0,0|2,0,1]=4 557 B7R0.3 C=CCCC(=O)NC 240690a_100102657272_100000749702 [0,1,0,0,0,0|2,0,1]=4 558 B7R0.3 C=CCCC(=O)NC 527a_100102657272_100000749702 [0,1,0,0,0,0|2,0,1]=4 559 B7R0.3 C=CCNC(=O)CO 240690a_100020586998_100000210174 [0,1,0,0,0,0|2,0,1]=4 560 B7R0.3 C=CCNC(=O)CO 527a_100020586998_100000210174 [0,1,0,0,0,0|2,0,1]=4 561 B7R0.3 CC#CCC(=O)CC 1458a_100000210414_100000748600 [0,1,0,0,0,0|2,0,1]=4 562 B7R0.3 CC#CCC(=O)CO 1458a_100000210174_100000748600 [0,1,0,0,0,0|1,0,1]=3 563 B7R0.3 CC(CO)CCN[13CH3] 2230a_106354213184_200025704644 [0,1,0,0,0,0|2,0,1]=4 564 B7R0.3 CC(CO)CCN[13CH3] 34a_106354213184_200025704644 [0,1,0,0,0,0|2,0,1]=4 565 B7R0.3 CC=CCC(=O)CC 1458a_100000210414_100000070051 [0,1,0,0,0,0|2,0,1]=4 566 B7R0.3 CC=CCC(=O)CC 1458a_100121576822_100000210202 [0,1,0,0,0,0|2,0,1]=4 567 B7R0.3 CC=CCC(=O)CF 1458a_100121576822_100015361967 [0,1,0,0,0,0|2,0,1]=4 568 B7R0.3 CC=CCC(=O)CO 1458a_100000210174_100000070051 [0,1,0,0,0,0|1,0,1]=3 569 B7R0.3 CC=CCC(=O)NC 11a_106832991635_100121576822 [0,1,0,0,0,0|2,0,1]=4 570 B7R0.3 CC=CCC(=O)NC 1626a_100102657272_100121576822 [0,1,0,0,0,0|2,0,1]=4 571 B7R0.3 CC=CCC(=O)NC 240690a_100102657272_100121576822 [0,1,0,0,0,0|2,0,1]=4 572 B7R0.3 CC=CCC(=O)NC 527a_100102657272_100121576822 [0,1,0,0,0,0|2,0,1]=4 573 B7R0.3 CCC(=O)CCC#N 1458a_100000210414_100011215226 [0,1,0,0,0,0|3,0,0]=4 574 B7R0.3 CCC(=O)CCC#N 1458a_100011934036_100000210202 [0,1,0,0,0,0|3,0,0]=4 575 B7R0.3 CCC(=O)CCCF 1458a_100000210414_100011934791 [0,1,0,0,0,0|3,0,0]=4 576 B7R0.3 CCC(=O)CCCO 1458a_100000210414_100011215043 [0,1,0,0,0,0|3,0,0]=4 577 B7R0.3 CCC(=O)CCOC 1458a_100000210414_100000233755 [0,1,0,0,0,0|1,1,0]=3 578 B7R0.3 CCC(=O)CCOC 1458a_100000749529_100000210202 [0,1,0,0,0,0|1,1,0]=3 579 B7R0.3 CCC(=O)CCSC 1458a_100000174002_100000210202 [0,1,0,0,0,0|1,0,0]=2 580 B7R0.3 CCC(=O)CCSC 1458a_100000210414_100000751147 [0,1,0,0,0,0|1,0,0]=2 581 B7R0.3 CCCCC(=O)CC 1458a_100000210183_100000210202 [0,1,0,0,0,0|2,0,0]=3 582 B7R0.3 CCCCC(=O)CC 1458a_100000210414_100000210211 [0,1,0,0,0,0|2,0,0]=3 583 B7R0.3 CCCCC(=O)CF 1458a_100000210183_100015361967 [0,1,0,0,0,0|2,0,0]=3 584 B7R0.3 CCCCC(=O)CO 1458a_100000210174_100000210211 [0,1,0,0,0,0|1,0,0]=2 585 B7R0.3 CCCCC(=O)NC 11a_106832991635_100000210183 [0,1,0,0,0,0|2,0,0]=3 586 B7R0.3 CCCCC(=O)NC 1626a_100102657272_100000210183 [0,1,0,0,0,0|2,0,0]=3 587 B7R0.3 CCCCC(=O)NC 240690a_100102657272_100000210183 [0,1,0,0,0,0|2,0,0]=3 588 B7R0.3 CCCCC(=O)NC 527a_100102657272_100000210183 [0,1,0,0,0,0|2,0,0]=3 589 B7R0.3 CCCCC(C)OC 34a_100000687866_200000210301 [0,1,0,0,0,0|2,0,1]=4 590 B7R0.3 CCCCC(C)OC 34a_100138415774_200011215066 [0,1,0,0,0,0|2,0,1]=4 591 B7R0.3 CCCCC(C)OC 7a_100000687866_200000210301 [0,1,0,0,0,0|2,0,1]=4 592 B7R0.3 CCCCC(C)O[13CH3] 34a_100000687866_200025704644 [0,1,0,0,0,0|2,0,1]=4 593 B7R0.3 CCCCC(C)O[13CH3] 7a_100000687866_200025704644 [0,1,0,0,0,0|2,0,1]=4 594 B7R0.3 CCCNC(=O)CC 11a_100020643023_100000210414 [0,1,0,0,0,0|3,0,0]=4 595 B7R0.3 CCCNC(=O)CC 1626a_100020643023_100000210414 [0,1,0,0,0,0|3,0,0]=4 596 B7R0.3 CCCNC(=O)CC 240690a_100020643023_100000210414 [0,1,0,0,0,0|3,0,0]=4 597 B7R0.3 CCCNC(=O)CC 527a_100020643023_100000210414 [0,1,0,0,0,0|3,0,0]=4 598 B7R0.3 CCCNC(=O)CO 240690a_100020643023_100000210174 [0,1,0,0,0,0|2,0,0]=3 599 B7R0.3 CCCNC(=O)CO 527a_100020643023_100000210174 [0,1,0,0,0,0|2,0,0]=3 600 B7R0.3 CCCNC(=O)NC 2708a_100020643023_106832991635 [0,1,0,0,0,0|3,0,0]=4 601 B7R0.3 CCCNC(=O)NC 2708a_100102657272_100020643023 [0,1,0,0,0,0|3,0,0]=4 602 B7R0.3 CCCNC(=O)NC 273464a_100020643023_100102657272 [0,1,0,0,0,0|3,0,0]=4 603 B7R0.3 CCCNC(=O)NC 273464a_100102657272_100020643023 [0,1,0,0,0,0|3,0,0]=4 604 B7R0.3 CCCNC(=O)NC 512a_100020643023_100102657272 [0,1,0,0,0,0|3,0,0]=4 605 B7R0.3 CCCNC(=O)NC 512a_106832991638_100020643023 [0,1,0,0,0,0|3,0,0]=4 606 B7R0.3 CCN(C)CCSC 2230a_100000225621_100000751147 [0,1,0,0,0,0|3,0,0]=4 607 B7R0.3 CCN(C)CCSC 2230a_100000686725_100000210202 [0,1,0,0,0,0|3,0,0]=4 608 B7R0.3 CCN(C)CCSC 269982a_100000225621_100000212216 [0,1,0,0,0,0|3,0,0]=4 609 B7R0.3 CCN(C)CCSC 269982a_100000686725_100000204670 [0,1,0,0,0,0|3,0,0]=4 610 B7R0.3 CCNCC(=O)NC 2230a_100000693194_100000210202 [0,1,0,0,0,0|3,0,0]=4 611 B7R0.3 CCNCC(=O)NC 2230a_100015525214_100000183359 [0,1,0,0,0,0|3,0,0]=4 612 B7R0.3 CCNCC(=O)OC 2230a_100015525214_100000747449 [0,1,0,0,0,0|2,0,0]=3 613 B7R0.3 CCNNC(=O)CO 22a_100000756455_100000210174 [0,1,0,0,0,0|3,0,0]=4 614 B7R0.3 CCOCC(=O)CC 1458a_100000211967_100000210202 [0,1,0,0,0,0|3,0,0]=4 615 B7R0.3 CCOCC(=O)CC 34a_100000725409_100000210202 [0,1,0,0,0,0|3,0,0]=4 616 B7R0.3 CCOCC(=O)CF 1458a_100000211967_100015361967 [0,1,0,0,0,0|3,0,0]=4 617 B7R0.3 CCOCC(=O)NC 11a_106832991635_100000211967 [0,1,0,0,0,0|3,0,0]=4 618 B7R0.3 CCOCC(=O)NC 1626a_100102657272_100000211967 [0,1,0,0,0,0|3,0,0]=4 619 B7R0.3 CCOCC(=O)NC 240690a_100102657272_100000211967 [0,1,0,0,0,0|3,0,0]=4 620 B7R0.3 CCOCC(=O)NC 34a_100000750040_100000210202 [0,1,0,0,0,0|3,0,0]=4 621 B7R0.3 CCOCC(=O)NC 34a_100121572206_100000183359 [0,1,0,0,0,0|3,0,0]=4 622 B7R0.3 CCOCC(=O)NC 527a_100102657272_100000211967 [0,1,0,0,0,0|3,0,0]=4 623 B7R0.3 CCOCC(=O)OC 34a_100121572206_100000747449 [0,1,0,0,0,0|2,0,0]=3 624 B7R0.3 CCSCC(=O)CC 1458a_100000230394_100000210202 [0,1,0,0,0,0|3,0,0]=4 625 B7R0.3 CCSCC(=O)CC 62a_100000210202_100000747405 [0,1,0,0,0,0|3,0,0]=4 626 B7R0.3 CCSCC(=O)CC 62a_100000747405_100000210202 [0,1,0,0,0,0|3,0,0]=4 627 B7R0.3 CCSCC(=O)CF 1458a_100000230394_100015361967 [0,1,0,0,0,0|3,0,0]=4 628 B7R0.3 CCSCC(=O)NC 11a_106832991635_100000230394 [0,1,0,0,0,0|3,0,0]=4 629 B7R0.3 CCSCC(=O)NC 1626a_100102657272_100000230394 [0,1,0,0,0,0|3,0,0]=4 630 B7R0.3 CCSCC(=O)NC 240690a_100102657272_100000230394 [0,1,0,0,0,0|3,0,0]=4 631 B7R0.3 CCSCC(=O)NC 527a_100102657272_100000230394 [0,1,0,0,0,0|3,0,0]=4 632 B7R0.3 CCSCC(=O)NC 62a_100000183359_100000210202 [0,1,0,0,0,0|3,0,0]=4 633 B7R0.3 CCSCC(=O)NC 62a_100000210202_100000183359 [0,1,0,0,0,0|3,0,0]=4 634 B7R0.3 CCSCC(=O)OC 62a_100000210202_100000747449 [0,1,0,0,0,0|2,0,0]=3 635 B7R0.3 CCSCC(=O)OC 62a_100000747449_100000210202 [0,1,0,0,0,0|2,0,0]=3 636 B7R0.3 CNC(=O)CCC#N 11a_106832991635_100011934036 [0,1,0,0,0,0|3,0,0]=4 637 B7R0.3 CNC(=O)CCC#N 1626a_100102657272_100011934036 [0,1,0,0,0,0|3,0,0]=4 638 B7R0.3 CNC(=O)CCC#N 240690a_100102657272_100011934036 [0,1,0,0,0,0|3,0,0]=4 639 B7R0.3 CNC(=O)CCC#N 527a_100102657272_100011934036 [0,1,0,0,0,0|3,0,0]=4 640 B7R0.3 CNC(=O)CCN[13CH3] 2230a_100000738227_200025704644 [0,1,0,0,0,0|2,0,0]=3 641 B7R0.3 CNC(=O)CCN[13CH3] 34a_100000738227_200025704644 [0,1,0,0,0,0|2,0,0]=3 642 B7R0.3 CNC(=O)CCOC 11a_106832991635_100000749529 [0,1,0,0,0,0|1,1,0]=3 643 B7R0.3 CNC(=O)CCOC 1626a_100102657272_100000749529 [0,1,0,0,0,0|1,1,0]=3 644 B7R0.3 CNC(=O)CCOC 240690a_100102657272_100000749529 [0,1,0,0,0,0|1,1,0]=3 645 B7R0.3 CNC(=O)CCOC 34a_100000754576_200000210301 [0,1,0,0,0,0|1,1,0]=3 646 B7R0.3 CNC(=O)CCOC 34a_100138415774_100012179268 [0,1,0,0,0,0|1,1,0]=3 647 B7R0.3 CNC(=O)CCOC 527a_100102657272_100000749529 [0,1,0,0,0,0|1,1,0]=3 648 B7R0.3 CNC(=O)CCO[13CH3] 34a_100000754576_200025704644 [0,1,0,0,0,0|1,1,0]=3 649 B7R0.3 CNC(=O)CCSC 11a_106832991635_100000174002 [0,1,0,0,0,0|1,0,0]=2 650 B7R0.3 CNC(=O)CCSC 1626a_100102657272_100000174002 [0,1,0,0,0,0|1,0,0]=2 651 B7R0.3 CNC(=O)CCSC 240690a_100102657272_100000174002 [0,1,0,0,0,0|1,0,0]=2 652 B7R0.3 CNC(=O)CCSC 527a_100102657272_100000174002 [0,1,0,0,0,0|1,0,0]=2 653 B7R0.3 CNC(=O)CCSC 62a_100000737683_200000210301 [0,1,0,0,0,0|1,0,0]=2 654 B7R0.3 CNC(=O)CCSC 62a_200000210301_100000737683 [0,1,0,0,0,0|1,0,0]=2 655 B7R0.3 CNC(=O)CCS[13CH3] 62a_100000737683_200025704644 [0,1,0,0,0,0|1,0,0]=2 656 B7R0.3 CNC(=O)CCS[13CH3] 62a_200025704644_100000737683 [0,1,0,0,0,0|1,0,0]=2 657 B7R0.3 CNC(C)CCSC 270004a_106832991635_100011217047 [0,1,0,0,0,0|2,0,1]=4 658 B7R0.3 CNCCC(=O)NC 2230a_100000738227_200000210301 [0,1,0,0,0,0|2,0,0]=3 659 B7R0.3 CNCCC(=O)NC 2230a_106832991635_100000737683 [0,1,0,0,0,0|2,0,0]=3 660 B7R0.3 CNCCC(=O)NC 34a_100000738227_200000210301 [0,1,0,0,0,0|2,0,0]=3 661 B7R0.3 CNCCC(=O)NC 34a_100102657272_100012179268 [0,1,0,0,0,0|2,0,0]=3 662 B7R0.3 CNCCC(=O)NC 7a_106832991635_100000737683 [0,1,0,0,0,0|2,0,0]=3 663 B7R0.3 CNCCC(=O)OC 2230a_106832991635_100000204255 [0,1,0,0,0,0|1,0,0]=2 664 B7R0.3 CNCCC(=O)OC 34a_100102657272_100000742370 [0,1,0,0,0,0|1,0,0]=2 665 B7R0.3 CNCCC(=O)OC 7a_106832991635_100000204255 [0,1,0,0,0,0|1,0,0]=2 666 B7R0.3 CNCCC(C)CO 2230a_106354213184_200000210301 [0,1,0,0,0,0|2,0,1]=4 667 B7R0.3 CNCCC(C)CO 34a_106354213184_200000210301 [0,1,0,0,0,0|2,0,1]=4 668 B7R0.3 COC(=O)CCSC 62a_100000204255_200000210301 [0,1,0,0,0,0|0,0,0]=1 669 B7R0.3 COC(=O)CCSC 62a_200000210301_100000204255 [0,1,0,0,0,0|0,0,0]=1 670 B7R0.3 COC(=O)CCS[13CH3] 62a_100000204255_200025704644 [0,1,0,0,0,0|0,0,0]=1 671 B7R0.3 COC(=O)CCS[13CH3] 62a_200025704644_100000204255 [0,1,0,0,0,0|0,0,0]=1 672 B7R0.3 COC(=O)CSCF 62a_100000747449_100015361967 [0,1,0,0,0,0|3,0,0]=4 673 B7R0.3 COC(=O)CSCF 62a_100015361967_100000747449 [0,1,0,0,0,0|3,0,0]=4 674 B7R0.3 COC(=O)OCSC 62a_200000210301_100000139417 [0,1,0,0,0,0|1,0,0]=2 675 B7R0.3 COC(=O)OCS[13CH3] 62a_200025704644_100000139417 [0,1,0,0,0,0|1,0,0]=2 676 B7R0.3 COC(C)CCO[13CH3] 7a_100000764861_200025704644 [0,1,0,0,0,0|1,1,1]=4 677 B7R0.3 COC(C)SCSC 62a_100009879195_100011218213 [0,1,0,0,0,0|2,0,1]=4 678 B7R0.3 COC(C)SCSC 62a_100011218213_100009879195 [0,1,0,0,0,0|2,0,1]=4 679 B7R0.3 COCCC(=NO)N 34a_100000749954_200000210301 [0,1,0,0,0,0|1,1,0]=3 680 B7R0.3 COCCC(=O)CF 1458a_100000749529_100015361967 [0,1,0,0,0,0|1,1,0]=3 681 B7R0.3 COCCC(=O)CO 1458a_100000210174_100000233755 [0,1,0,0,0,0|0,1,0]=2 682 B7R0.3 COCCC(=O)OC 34a_100138415774_100000742370 [0,1,0,0,0,0|0,1,0]=2 683 B7R0.3 COCCC(C)OC 7a_100000764861_200000210301 [0,1,0,0,0,0|1,1,1]=4 684 B7R0.3 CSCCC(=O)CF 1458a_100000174002_100015361967 [0,1,0,0,0,0|1,0,0]=2 685 B7R0.3 CSCCC(=O)CO 1458a_100000210174_100000751147 [0,1,0,0,0,0|0,0,0]=1 686 B7R0.3 CSCCN(C)CF 269982a_100000686725_100015361967 [0,1,0,0,0,0|3,0,0]=4 687 B7R0.3 CSCN[C@H](C)CO 2230a_100000737577_100011218213 [0,1,0,0,0,0|2,0,1]=4 688 B7R0.3 CSCSC(C)CO 62a_100012180447_100011218213 [0,1,0,0,0,0|2,0,1]=4 689 B7R0.3 CSCS[C@H](C)CO 62a_100011218213_100016084084 [0,1,0,0,0,0|2,0,1]=4 690 B7R0.3 CSCS[C@H](C)CO 62a_100016084084_100011218213 [0,1,0,0,0,0|2,0,1]=4 691 B7R0.3 N#CCCC(=O)CF 1458a_100011934036_100015361967 [0,1,0,0,0,0|3,0,0]=4 692 B7R0.3 N#CCCC(=O)CO 1458a_100000210174_100011215226 [0,1,0,0,0,0|2,0,0]=3 693 B7R0.3 N#CCNC(=O)CO 527a_100000734998_100000210174 [0,1,0,0,0,0|3,0,0]=4 694 B7R0.3 O=C(CO)CCCF 1458a_100000210174_100011934791 [0,1,0,0,0,0|2,0,0]=3 695 B7R0.3 O=C(CO)CCCO 1458a_100000210174_100011215043 [0,1,0,0,0,0|2,0,0]=3 696 B7R0.3 O=C(CO)NCCF 240690a_100000724931_100000210174 [0,1,0,0,0,0|3,0,0]=4 697 B7R0.3 O=C(CO)NCCF 527a_100000724931_100000210174 [0,1,0,0,0,0|3,0,0]=4 698 B7R0.3 O=C(CO)NCCO 240690a_100000210304_100000210174 [0,1,0,0,0,0|3,0,0]=4 699 B7R0.3 O=C(CO)NCCO 527a_100000210304_100000210174 [0,1,0,0,0,0|3,0,0]=4 700 B7R0.3 [13CH3]OCCC(=NO)N 34a_100000749954_200025704644 [0,1,0,0,0,0|1,1,0]=3 701 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [0,1,0,0,0,0|2,0,1]=4 702 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [0,1,0,0,0,0|2,0,1]=4 703 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [0,1,0,0,0,0|2,0,1]=4 704 B7R0.4 C#CCCNC(=O)C 11a_100000755551_100015343762 [0,1,0,0,0,0|2,0,1]=4 705 B7R0.4 C#CCCNC(=O)C 1626a_100000755551_100015343762 [0,1,0,0,0,0|2,0,1]=4 706 B7R0.4 C#CCCNC(=O)C 240690a_100000755551_100015343762 [0,1,0,0,0,0|2,0,1]=4 707 B7R0.4 C#CCCNC(=O)C 527a_100000755551_100103153847 [0,1,0,0,0,0|2,0,1]=4 708 B7R0.4 C#CCNCC(=O)N 2230a_100000711301_100000038162 [0,1,0,0,0,0|2,0,1]=4 709 B7R0.4 C#CCNCC(=O)N 34a_100000212058_100000187820 [0,1,0,0,0,0|2,0,1]=4 710 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [0,1,0,0,0,0|1,0,1]=3 711 B7R0.4 C#CCNCC(=O)[O-] 34a_100000212058_100020667443 [0,1,0,0,0,0|1,0,2]=4 712 B7R0.4 C#CCOCC(=O)C 1458a_100011251226_200000210301 [0,1,0,0,0,0|2,0,1]=4 713 B7R0.4 C#CCOCC(=O)C 34a_100000211253_100000184674 [0,1,0,0,0,0|2,0,1]=4 714 B7R0.4 C#CCOCC(=O)N 34a_100000210247_100000187820 [0,1,0,0,0,0|2,0,1]=4 715 B7R0.4 C#CCOCC(=O)[13CH3] 1458a_100011251226_200025704644 [0,1,0,0,0,0|2,0,1]=4 716 B7R0.4 C#CCOCC(=O)[O-] 34a_100000210247_100020667443 [0,1,0,0,0,0|1,0,2]=4 717 B7R0.4 C#CCSCC(=O)N 62a_100000038162_100000747473 [0,1,0,0,0,0|2,0,1]=4 718 B7R0.4 C#CCSCC(=O)[O-] 62a_100000038162_100020667443 [0,1,0,0,0,0|1,0,2]=4 719 B7R0.4 C=C(Br)CCOCC 34a_100009813270_100000210202 [0,1,0,0,0,0|2,1,0]=4 720 B7R0.4 C=C(Br)CCOCF 34a_100009813270_100015361967 [0,1,0,0,0,0|2,1,0]=4 721 B7R0.4 C=C(C)CCNCC 2230a_100015525214_100000730704 [0,1,0,0,0,0|3,0,0]=4 722 B7R0.4 C=C(C)CCOCC 34a_100000764851_100000210202 [0,1,0,0,0,0|2,1,0]=4 723 B7R0.4 C=C(C)CCOCC 34a_100121572206_100000730704 [0,1,0,0,0,0|2,1,0]=4 724 B7R0.4 C=C(C)CCOCF 34a_100000764851_100015361967 [0,1,0,0,0,0|2,1,0]=4 725 B7R0.4 C=C(C)CCSCC 62a_100000210202_100000730704 [0,1,0,0,0,0|2,0,0]=3 726 B7R0.4 C=C(C)CCSCC 62a_100000730704_100000210202 [0,1,0,0,0,0|2,0,0]=3 727 B7R0.4 C=C(C)CCSCF 62a_100000730704_100015361967 [0,1,0,0,0,0|2,0,0]=3 728 B7R0.4 C=C(C)CCSCF 62a_100015361967_100000730704 [0,1,0,0,0,0|2,0,0]=3 729 B7R0.4 C=C(C)COCCC 34a_100000210245_100000210303 [0,1,0,0,0,0|3,0,0]=4 730 B7R0.4 C=C(C)COCCC 34a_100000210258_100000748629 [0,1,0,0,0,0|3,0,0]=4 731 B7R0.4 C=C(C)COCSC 34a_100000210245_100011218213 [0,1,0,0,0,0|2,0,0]=3 732 B7R0.4 C=C(C)CSCCC 62a_100000210303_100000211660 [0,1,0,0,0,0|3,0,0]=4 733 B7R0.4 C=C(C)CSCCC 62a_100000748629_100000210303 [0,1,0,0,0,0|3,0,0]=4 734 B7R0.4 C=C(C)CSCOC 62a_100000748629_100000766300 [0,1,0,0,0,0|2,1,0]=4 735 B7R0.4 C=C(C)CSCOC 62a_100000766300_100000211660 [0,1,0,0,0,0|2,1,0]=4 736 B7R0.4 C=C(C)CSCSC 62a_100000748629_100011218213 [0,1,0,0,0,0|2,0,0]=3 737 B7R0.4 C=C(C)CSCSC 62a_100011218213_100000211660 [0,1,0,0,0,0|2,0,0]=3 738 B7R0.4 C=C(F)COCCC 34a_100000210258_100009893438 [0,1,0,0,0,0|3,0,0]=4 739 B7R0.4 C=C(F)COCCC 34a_200010262243_100000210303 [0,1,0,0,0,0|3,0,0]=4 740 B7R0.4 C=C(F)COCSC 34a_200010262243_100011218213 [0,1,0,0,0,0|2,0,0]=3 741 B7R0.4 C=C(F)CSCCC 62a_100000042424_100000210303 [0,1,0,0,0,0|3,0,0]=4 742 B7R0.4 C=C(F)CSCCC 62a_100000210303_100000042424 [0,1,0,0,0,0|3,0,0]=4 743 B7R0.4 C=C(F)CSCOC 62a_100000042424_100000766300 [0,1,0,0,0,0|2,1,0]=4 744 B7R0.4 C=C(F)CSCOC 62a_100000766300_100000042424 [0,1,0,0,0,0|2,1,0]=4 745 B7R0.4 C=C(F)CSCSC 62a_100000042424_100011218213 [0,1,0,0,0,0|2,0,0]=3 746 B7R0.4 C=C(F)CSCSC 62a_100011218213_100000042424 [0,1,0,0,0,0|2,0,0]=3 747 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [0,1,0,0,0,0|2,0,1]=4 748 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [0,1,0,0,0,0|2,0,1]=4 749 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [0,1,0,0,0,0|2,0,1]=4 750 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [0,1,0,0,0,0|2,0,1]=4 751 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [0,1,0,0,0,0|2,0,1]=4 752 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [0,1,0,0,0,0|2,0,1]=4 753 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [0,1,0,0,0,0|2,0,1]=4 754 B7R0.4 C=CCNCC(=O)N 2230a_100000711301_100000210623 [0,1,0,0,0,0|2,0,1]=4 755 B7R0.4 C=CCNCC(=O)N 2230a_100020586998_100000747473 [0,1,0,0,0,0|2,0,1]=4 756 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [0,1,0,0,0,0|1,0,1]=3 757 B7R0.4 C=CCOCC(=O)C 34a_100000211253_100015514636 [0,1,0,0,0,0|2,0,1]=4 758 B7R0.4 C=CCOCC(=O)N 34a_200000210373_100000187820 [0,1,0,0,0,0|2,0,1]=4 759 B7R0.4 C=CCOCC(=O)[O-] 34a_200000210373_100020667443 [0,1,0,0,0,0|1,0,2]=4 760 B7R0.4 C=CCSCC(=O)C 1458a_100000230395_200000210301 [0,1,0,0,0,0|2,0,1]=4 761 B7R0.4 C=CCSCC(=O)N 62a_100000210623_100000747473 [0,1,0,0,0,0|2,0,1]=4 762 B7R0.4 C=CCSCC(=O)N 62a_100000747473_100000210623 [0,1,0,0,0,0|2,0,1]=4 763 B7R0.4 C=CCSCC(=O)[13CH3] 1458a_100000230395_200025704644 [0,1,0,0,0,0|2,0,1]=4 764 B7R0.4 C=CCSCC(=O)[O-] 62a_100000210623_100020667443 [0,1,0,0,0,0|1,0,2]=4 765 B7R0.4 C=CCSCC(=O)[O-] 62a_100020667443_100000210623 [0,1,0,0,0,0|1,0,2]=4 766 B7R0.4 C=COCCC(=O)C 1458a_100000070787_100000039644 [0,1,0,0,0,0|1,1,1]=4 767 B7R0.4 CC#CCNC(=O)C 11a_100000685387_100015343762 [0,1,0,0,0,0|2,0,1]=4 768 B7R0.4 CC#CCNC(=O)C 1626a_100000685387_100015343762 [0,1,0,0,0,0|2,0,1]=4 769 B7R0.4 CC#CCNC(=O)C 527a_100000685387_100103153847 [0,1,0,0,0,0|2,0,1]=4 770 B7R0.4 CC(=CCCS[13CH3])C 62a_100011217483_200025704644 [0,1,0,0,0,0|2,0,0]=3 771 B7R0.4 CC(=CCCS[13CH3])C 62a_200025704644_100011217483 [0,1,0,0,0,0|2,0,0]=3 772 B7R0.4 CC(=CCSCF)C 62a_100000761012_100015361967 [0,1,0,0,0,0|2,0,1]=4 773 B7R0.4 CC(=CCSCF)C 62a_100015361967_100000761012 [0,1,0,0,0,0|2,0,1]=4 774 B7R0.4 CC(=O)CC#CCO 1458a_100000070787_200000047223 [0,1,0,0,0,0|2,0,1]=4 775 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [0,1,0,0,0,0|2,0,1]=4 776 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [0,1,0,0,0,0|2,0,1]=4 777 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [0,1,0,0,0,0|2,0,0]=3 778 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [0,1,0,0,0,0|2,0,0]=3 779 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [0,1,0,0,0,0|2,0,0]=3 780 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [0,1,0,0,0,0|1,1,0]=3 781 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [0,1,0,0,0,0|1,1,0]=3 782 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [0,1,0,0,0,0|1,0,0]=2 783 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [0,1,0,0,0,0|1,0,0]=2 784 B7R0.4 CC(=O)CCN=[N+]=[N-] 1458a_100000688302_200000210301 [0,1,0,0,0,0|3,0,0]=4 785 B7R0.4 CC(=O)CCOCF 34a_100000759926_100015361967 [0,1,0,0,0,0|1,1,0]=3 786 B7R0.4 CC(=O)CCOCF 7a_100000759926_100015361967 [0,1,0,0,0,0|1,1,0]=3 787 B7R0.4 CC(=O)CCSCF 62a_100000053229_100015361967 [0,1,0,0,0,0|1,0,0]=2 788 B7R0.4 CC(=O)CCSCF 62a_100015361967_100000053229 [0,1,0,0,0,0|1,0,0]=2 789 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [0,1,0,0,0,0|3,0,0]=4 790 B7R0.4 CC(=O)COCCF 34a_100000211253_100011217306 [0,1,0,0,0,0|3,0,0]=4 791 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [0,1,0,0,0,0|3,0,0]=4 792 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [0,1,0,0,0,0|3,0,0]=4 793 B7R0.4 CC(=O)CSCC#N 1458a_100000150266_200000210301 [0,1,0,0,0,0|3,0,0]=4 794 B7R0.4 CC(=O)NCCC#N 11a_100000720768_100015343762 [0,1,0,0,0,0|3,0,0]=4 795 B7R0.4 CC(=O)NCCC#N 1626a_100000720768_100015343762 [0,1,0,0,0,0|3,0,0]=4 796 B7R0.4 CC(=O)NCCC#N 240690a_100000720768_100015343762 [0,1,0,0,0,0|3,0,0]=4 797 B7R0.4 CC(=O)NCCC#N 527a_100000720768_100103153847 [0,1,0,0,0,0|3,0,0]=4 798 B7R0.4 CC(=O)NCCCF 11a_100015189416_100015343762 [0,1,0,0,0,0|3,0,0]=4 799 B7R0.4 CC(=O)NCCCF 1626a_100015189416_100015343762 [0,1,0,0,0,0|3,0,0]=4 800 B7R0.4 CC(=O)NCCCF 240690a_100015189416_100015343762 [0,1,0,0,0,0|3,0,0]=4 801 B7R0.4 CC(=O)NCCCF 527a_100015189416_100103153847 [0,1,0,0,0,0|3,0,0]=4 802 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [0,1,0,0,0,0|3,0,0]=4 803 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [0,1,0,0,0,0|3,0,0]=4 804 B7R0.4 CC(=O)NCCN[13CH3] 2230a_100000209853_200025704644 [0,1,0,0,0,0|2,0,0]=3 805 B7R0.4 CC(=O)NCCO[13CH3] 34a_100000158858_200025704644 [0,1,0,0,0,0|1,1,0]=3 806 B7R0.4 CC(=O)NCCS[13CH3] 62a_100000189650_200025704644 [0,1,0,0,0,0|1,0,0]=2 807 B7R0.4 CC(=O)NCCS[13CH3] 62a_200025704644_100000189650 [0,1,0,0,0,0|1,0,0]=2 808 B7R0.4 CC(=O)OCCS[13CH3] 62a_100009814007_200025704644 [0,1,0,0,0,0|1,0,0]=2 809 B7R0.4 CC(=O)OCCS[13CH3] 62a_200025704644_100009814007 [0,1,0,0,0,0|1,0,0]=2 810 B7R0.4 CC(=O)OCSCF 62a_100000076356_100015361967 [0,1,0,0,0,0|2,0,0]=3 811 B7R0.4 CC(=O)OCSCF 62a_100015361967_100000076356 [0,1,0,0,0,0|2,0,0]=3 812 B7R0.4 CC(C)CCCS[13CH3] 62a_100011214892_200025704644 [0,1,0,0,0,0|2,0,1]=4 813 B7R0.4 CC(C)CCCS[13CH3] 62a_200025704644_100011214892 [0,1,0,0,0,0|2,0,1]=4 814 B7R0.4 CC(C)CCSCF 62a_100000210312_100015361967 [0,1,0,0,0,0|2,0,1]=4 815 B7R0.4 CC(C)CCSCF 62a_100015361967_100000210312 [0,1,0,0,0,0|2,0,1]=4 816 B7R0.4 CC(C)OCCS[13CH3] 62a_100000211751_200025704644 [0,1,0,0,0,0|2,0,1]=4 817 B7R0.4 CC(C)OCCS[13CH3] 62a_200025704644_100000211751 [0,1,0,0,0,0|2,0,1]=4 818 B7R0.4 CC(C)SCCS[13CH3] 62a_100000730970_200025704644 [0,1,0,0,0,0|2,0,1]=4 819 B7R0.4 CC(C)SCCS[13CH3] 62a_200025704644_100000730970 [0,1,0,0,0,0|2,0,1]=4 820 B7R0.4 CC(O)CCCS[13CH3] 62a_200000718107_200025704644 [0,1,0,0,0,0|1,0,1]=3 821 B7R0.4 CC(O)CCCS[13CH3] 62a_200025704644_200000718107 [0,1,0,0,0,0|1,0,1]=3 822 B7R0.4 CC(O)CCSCF 62a_100012276601_100015361967 [0,1,0,0,0,0|1,0,1]=3 823 B7R0.4 CC(O)CCSCF 62a_100015361967_100012276601 [0,1,0,0,0,0|1,0,1]=3 824 B7R0.4 CC/C=C/CC(=O)C 1458a_100016274230_200000210301 [0,1,0,0,0,0|2,0,1]=4 825 B7R0.4 CC/C=C/CC(=O)[13CH3] 1458a_100016274230_200025704644 [0,1,0,0,0,0|2,0,1]=4 826 B7R0.4 CC/C=C\CC(=O)C 1458a_100000070787_100103147603 [0,1,0,0,0,0|2,0,1]=4 827 B7R0.4 CCC#CCC(=O)C 1458a_100000070787_100009813939 [0,1,0,0,0,0|2,0,1]=4 828 B7R0.4 CCCC#CC(=O)C 1458a_200011218047_200000210301 [0,1,0,0,0,0|2,0,1]=4 829 B7R0.4 CCCC#CC(=O)[13CH3] 1458a_200011218047_200025704644 [0,1,0,0,0,0|2,0,1]=4 830 B7R0.4 CCCC=CC(=O)C 1458a_100000212230_200000210301 [0,1,0,0,0,0|2,0,1]=4 831 B7R0.4 CCCC=CC(=O)[13CH3] 1458a_100000212230_200025704644 [0,1,0,0,0,0|2,0,1]=4 832 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [0,1,0,0,0,0|2,0,0]=3 833 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [0,1,0,0,0,0|2,0,0]=3 834 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [0,1,0,0,0,0|2,0,0]=3 835 B7R0.4 CCCCNC(=O)C 11a_100000102301_100015343762 [0,1,0,0,0,0|2,0,0]=3 836 B7R0.4 CCCCNC(=O)C 1626a_100000102301_100015343762 [0,1,0,0,0,0|2,0,0]=3 837 B7R0.4 CCCCNC(=O)C 240690a_100000102301_100015343762 [0,1,0,0,0,0|2,0,0]=3 838 B7R0.4 CCCCNC(=O)C 527a_100000102301_100103153847 [0,1,0,0,0,0|2,0,0]=3 839 B7R0.4 CCCNCC(=O)N 2230a_100000711301_100000210303 [0,1,0,0,0,0|2,0,0]=3 840 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [0,1,0,0,0,0|1,0,0]=2 841 B7R0.4 CCCNCC(C)O 2230a_100000210904_100000210303 [0,1,0,0,0,0|2,0,1]=4 842 B7R0.4 CCCNCC(C)O 34a_100000210904_100000210303 [0,1,0,0,0,0|2,0,1]=4 843 B7R0.4 CCCNNC(=O)C 22a_100000740057_100000070787 [0,1,0,0,0,0|3,0,0]=4 844 B7R0.4 CCCOCC(=O)C 1458a_100000745993_200000210301 [0,1,0,0,0,0|2,0,0]=3 845 B7R0.4 CCCOCC(=O)C 34a_100000211253_100000210303 [0,1,0,0,0,0|2,0,0]=3 846 B7R0.4 CCCOCC(=O)N 34a_100000210258_100000187820 [0,1,0,0,0,0|2,0,0]=3 847 B7R0.4 CCCOCC(=O)[13CH3] 1458a_100000745993_200025704644 [0,1,0,0,0,0|2,0,0]=3 848 B7R0.4 CCCOCC(=O)[O-] 34a_100000210258_100020667443 [0,1,0,0,0,0|1,0,1]=3 849 B7R0.4 CCCOCC(C)O 34a_100000210258_100011218427 [0,1,0,0,0,0|2,0,1]=4 850 B7R0.4 CCCOC[C@@H](C)O 34a_100000210258_100009817552 [0,1,0,0,0,0|2,0,1]=4 851 B7R0.4 CCCOC[N+](=O)[O-] 34a_100000210258_100000761209 [0,1,0,0,0,0|2,0,1]=4 852 B7R0.4 CCCSCC(=O)C 1458a_100000217233_200000210301 [0,1,0,0,0,0|2,0,0]=3 853 B7R0.4 CCCSCC(=O)N 62a_100000210303_100000747473 [0,1,0,0,0,0|2,0,0]=3 854 B7R0.4 CCCSCC(=O)N 62a_100000747473_100000210303 [0,1,0,0,0,0|2,0,0]=3 855 B7R0.4 CCCSCC(=O)[13CH3] 1458a_100000217233_200025704644 [0,1,0,0,0,0|2,0,0]=3 856 B7R0.4 CCCSCC(=O)[O-] 62a_100000210303_100020667443 [0,1,0,0,0,0|1,0,1]=3 857 B7R0.4 CCCSCC(=O)[O-] 62a_100020667443_100000210303 [0,1,0,0,0,0|1,0,1]=3 858 B7R0.4 CCCSCC(C)O 62a_100000210303_100011218427 [0,1,0,0,0,0|2,0,1]=4 859 B7R0.4 CCCSCC(C)O 62a_100011218427_100000210303 [0,1,0,0,0,0|2,0,1]=4 860 B7R0.4 CCCSC[C@@H](C)O 62a_100000210303_100009817552 [0,1,0,0,0,0|2,0,1]=4 861 B7R0.4 CCCSC[C@@H](C)O 62a_100009817552_100000210303 [0,1,0,0,0,0|2,0,1]=4 862 B7R0.4 CCCSC[N+](=O)[O-] 62a_100000210303_100000761209 [0,1,0,0,0,0|2,0,1]=4 863 B7R0.4 CCNCCC(=O)N 2230a_100015525214_100000744528 [0,1,0,0,0,0|2,0,0]=3 864 B7R0.4 CCNCCC(C)O 2230a_100015525214_100012276601 [0,1,0,0,0,0|2,0,1]=4 865 B7R0.4 CCNCCC(C)O 2230a_200000755665_100000210202 [0,1,0,0,0,0|2,0,1]=4 866 B7R0.4 CCNOCC(=O)O 269956a_100000106656_100000210202 [0,1,0,0,0,0|2,0,0]=3 867 B7R0.4 CCOCCC(=O)C 1458a_100000070787_100011215890 [0,1,0,0,0,0|1,1,0]=3 868 B7R0.4 CCOCCC(=O)C 1458a_100000749530_200000210301 [0,1,0,0,0,0|1,1,0]=3 869 B7R0.4 CCOCCC(=O)C 34a_100000759926_100000210202 [0,1,0,0,0,0|1,1,0]=3 870 B7R0.4 CCOCCC(=O)C 7a_100000759926_100000210202 [0,1,0,0,0,0|1,1,0]=3 871 B7R0.4 CCOCCC(=O)N 34a_100000757172_100000210202 [0,1,0,0,0,0|1,1,0]=3 872 B7R0.4 CCOCCC(=O)N 34a_100121572206_100000731001 [0,1,0,0,0,0|1,1,0]=3 873 B7R0.4 CCOCCC(=O)N 7a_100000757172_100000210202 [0,1,0,0,0,0|1,1,0]=3 874 B7R0.4 CCOCCC(=O)[13CH3] 1458a_100000749530_200025704644 [0,1,0,0,0,0|1,1,0]=3 875 B7R0.4 CCOCCC(C)O 34a_100121572206_100012276601 [0,1,0,0,0,0|1,1,1]=4 876 B7R0.4 CCOCOC(=O)C 34a_100121572206_100009813279 [0,1,0,0,0,0|2,1,0]=4 877 B7R0.4 CCSCC=C(C)C 62a_100000210202_100000761012 [0,1,0,0,0,0|2,0,1]=4 878 B7R0.4 CCSCC=C(C)C 62a_100000761012_100000210202 [0,1,0,0,0,0|2,0,1]=4 879 B7R0.4 CCSCCC(=O)C 1458a_100000070787_100000757381 [0,1,0,0,0,0|1,0,0]=2 880 B7R0.4 CCSCCC(=O)C 1458a_100000230768_200000210301 [0,1,0,0,0,0|1,0,0]=2 881 B7R0.4 CCSCCC(=O)C 62a_100000053229_100000210202 [0,1,0,0,0,0|1,0,0]=2 882 B7R0.4 CCSCCC(=O)C 62a_100000210202_100000053229 [0,1,0,0,0,0|1,0,0]=2 883 B7R0.4 CCSCCC(=O)N 62a_100000210202_100000744528 [0,1,0,0,0,0|1,0,0]=2 884 B7R0.4 CCSCCC(=O)N 62a_100000744528_100000210202 [0,1,0,0,0,0|1,0,0]=2 885 B7R0.4 CCSCCC(=O)[13CH3] 1458a_100000230768_200025704644 [0,1,0,0,0,0|1,0,0]=2 886 B7R0.4 CCSCCC(C)C 62a_100000210202_100000210312 [0,1,0,0,0,0|2,0,1]=4 887 B7R0.4 CCSCCC(C)C 62a_100000210312_100000210202 [0,1,0,0,0,0|2,0,1]=4 888 B7R0.4 CCSCCC(C)O 62a_100000210202_100012276601 [0,1,0,0,0,0|1,0,1]=3 889 B7R0.4 CCSCCC(C)O 62a_100012276601_100000210202 [0,1,0,0,0,0|1,0,1]=3 890 B7R0.4 CCSCCN(C)C 2230a_100102631434_100000757381 [0,1,0,0,0,0|3,0,0]=4 891 B7R0.4 CCSCCN(C)C 269982a_100102631434_100000757381 [0,1,0,0,0,0|3,0,0]=4 892 B7R0.4 CCSCCN(C)C 62a_100000210202_100000755713 [0,1,0,0,0,0|3,0,0]=4 893 B7R0.4 CCSCOC(=O)C 62a_100000076356_100000210202 [0,1,0,0,0,0|2,0,0]=3 894 B7R0.4 CCSCOC(=O)C 62a_100000210202_100000076356 [0,1,0,0,0,0|2,0,0]=3 895 B7R0.4 CN(C)CCCS[13CH3] 62a_200025704644_100000757444 [0,1,0,0,0,0|3,0,0]=4 896 B7R0.4 CN(C)CCSCF 62a_100015361967_100000755713 [0,1,0,0,0,0|3,0,0]=4 897 B7R0.4 CNCCC=C(C)C 2230a_106832991635_100011217483 [0,1,0,0,0,0|3,0,0]=4 898 B7R0.4 CNCCC=C(C)C 34a_100102657272_100011217483 [0,1,0,0,0,0|3,0,0]=4 899 B7R0.4 CNCCC=C(C)C 7a_106832991635_100011217483 [0,1,0,0,0,0|3,0,0]=4 900 B7R0.4 CNCCC=C(F)F 2230a_106832991635_200009816681 [0,1,0,0,0,0|3,0,0]=4 901 B7R0.4 CNCCC=C(F)F 34a_100102657272_200009816681 [0,1,0,0,0,0|3,0,0]=4 902 B7R0.4 CNCCC=C(F)F 7a_106832991635_200009816681 [0,1,0,0,0,0|3,0,0]=4 903 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [0,1,0,0,0,0|2,0,0]=3 904 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [0,1,0,0,0,0|2,0,0]=3 905 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [0,1,0,0,0,0|2,0,0]=3 906 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [0,1,0,0,0,0|2,0,0]=3 907 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [0,1,0,0,0,0|2,0,0]=3 908 B7R0.4 CNCCCC(C)O 2230a_106832991635_200000718107 [0,1,0,0,0,0|2,0,1]=4 909 B7R0.4 CNCCCC(C)O 34a_100102657272_200000718107 [0,1,0,0,0,0|2,0,1]=4 910 B7R0.4 CNCCCC(C)O 7a_106832991635_200000718107 [0,1,0,0,0,0|2,0,1]=4 911 B7R0.4 CNCCCS(=O)C 2230a_200000753449_200000210301 [0,1,0,0,0,0|3,0,0]=4 912 B7R0.4 CNCCNC(=O)C 2230a_100000209853_200000210301 [0,1,0,0,0,0|2,0,0]=3 913 B7R0.4 CNCCNC(=O)C 2230a_106832991635_100000189650 [0,1,0,0,0,0|2,0,0]=3 914 B7R0.4 CNCCNC(=O)C 7a_106832991635_100000189650 [0,1,0,0,0,0|2,0,0]=3 915 B7R0.4 CNCCNC(=O)N 2230a_106832991635_200000034859 [0,1,0,0,0,0|2,0,0]=3 916 B7R0.4 CNCCNC(=O)N 34a_100020590234_200000210301 [0,1,0,0,0,0|2,0,0]=3 917 B7R0.4 CNCCNC(=O)N 7a_106832991635_200000034859 [0,1,0,0,0,0|2,0,0]=3 918 B7R0.4 CNCCOC(=O)C 34a_100102657272_100009814007 [0,1,0,0,0,0|2,0,0]=3 919 B7R0.4 CNCCOC(=O)C 7a_106832991635_100009814007 [0,1,0,0,0,0|2,0,0]=3 920 B7R0.4 CNCCOC(=O)N 34a_100102657272_200011214921 [0,1,0,0,0,0|2,0,0]=3 921 B7R0.4 CNCCOC(=O)N 7a_106832991635_200011214921 [0,1,0,0,0,0|2,0,0]=3 922 B7R0.4 COCC=CC(=O)C 1458a_100016285016_200000210301 [0,1,0,0,0,0|1,1,1]=4 923 B7R0.4 COCC=CC(=O)[13CH3] 1458a_100016285016_200025704644 [0,1,0,0,0,0|1,1,1]=4 924 B7R0.4 COCCC=C(C)C 34a_100138415774_100011217483 [0,1,0,0,0,0|2,1,0]=4 925 B7R0.4 COCCC=C(F)F 34a_100138415774_200009816681 [0,1,0,0,0,0|2,1,0]=4 926 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [0,1,0,0,0,0|1,1,0]=3 927 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [0,1,0,0,0,0|1,1,0]=3 928 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [0,1,0,0,0,0|1,1,0]=3 929 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [0,1,0,0,0,0|1,1,0]=3 930 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [0,1,0,0,0,0|1,1,0]=3 931 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [0,1,0,0,0,0|1,1,0]=3 932 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [0,1,0,0,0,0|1,1,0]=3 933 B7R0.4 COCCCC(C)O 34a_100138415774_200000718107 [0,1,0,0,0,0|1,1,1]=4 934 B7R0.4 COCCC[N+](=O)[O-] 34a_200000037920_200000210301 [0,1,0,0,0,0|1,1,1]=4 935 B7R0.4 COCCNC(=O)C 1626a_100000209980_100015343762 [0,1,0,0,0,0|1,1,0]=3 936 B7R0.4 COCCNC(=O)C 240690a_100000209980_100015343762 [0,1,0,0,0,0|1,1,0]=3 937 B7R0.4 COCCNC(=O)C 34a_100000158858_200000210301 [0,1,0,0,0,0|1,1,0]=3 938 B7R0.4 COCCNC(=O)C 527a_100000209980_100103153847 [0,1,0,0,0,0|1,1,0]=3 939 B7R0.4 COCCNC(=O)N 34a_100000181757_200000210301 [0,1,0,0,0,0|1,1,0]=3 940 B7R0.4 COCCOC(=O)C 34a_100138415774_100009814007 [0,1,0,0,0,0|1,1,0]=3 941 B7R0.4 COCCOC(=O)N 34a_100138415774_200011214921 [0,1,0,0,0,0|1,1,0]=3 942 B7R0.4 COCCOC(=O)N 7a_100000766696_200000210301 [0,1,0,0,0,0|1,1,0]=3 943 B7R0.4 COCNCC(=O)N 2230a_100000711301_100000766300 [0,1,0,0,0,0|1,1,0]=3 944 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [0,1,0,0,0,0|0,1,0]=2 945 B7R0.4 COCNCC(C)O 2230a_100000210904_100000766300 [0,1,0,0,0,0|1,1,1]=4 946 B7R0.4 COCSCC(=O)N 62a_100000747473_100000766300 [0,1,0,0,0,0|1,1,0]=3 947 B7R0.4 COCSCC(=O)N 62a_100000766300_100000747473 [0,1,0,0,0,0|1,1,0]=3 948 B7R0.4 COCSCC(=O)[O-] 62a_100000766300_100020667443 [0,1,0,0,0,0|0,1,1]=3 949 B7R0.4 COCSCC(=O)[O-] 62a_100020667443_100000766300 [0,1,0,0,0,0|0,1,1]=3 950 B7R0.4 COCSCC(C)O 62a_100000766300_100011218427 [0,1,0,0,0,0|1,1,1]=4 951 B7R0.4 COCSCC(C)O 62a_100011218427_100000766300 [0,1,0,0,0,0|1,1,1]=4 952 B7R0.4 COCSC[C@@H](C)O 62a_100000766300_100009817552 [0,1,0,0,0,0|1,1,1]=4 953 B7R0.4 COCSC[C@@H](C)O 62a_100009817552_100000766300 [0,1,0,0,0,0|1,1,1]=4 954 B7R0.4 COCSC[N+](=O)[O-] 62a_100000766300_100000761209 [0,1,0,0,0,0|1,1,1]=4 955 B7R0.4 CS(=O)CCCN[13CH3] 2230a_200000753449_200025704644 [0,1,0,0,0,0|3,0,0]=4 956 B7R0.4 CSC/C=C/B(O)O 62a_100016262062_200000210301 [0,1,0,0,0,0|1,0,2]=4 957 B7R0.4 CSC/C=C/B(O)O 62a_200000210301_100016262062 [0,1,0,0,0,0|1,0,2]=4 958 B7R0.4 CSCCC=C(C)C 62a_100011217483_200000210301 [0,1,0,0,0,0|2,0,0]=3 959 B7R0.4 CSCCC=C(C)C 62a_200000210301_100011217483 [0,1,0,0,0,0|2,0,0]=3 960 B7R0.4 CSCCC=C(F)F 62a_200000210301_200009816681 [0,1,0,0,0,0|2,0,0]=3 961 B7R0.4 CSCCC=C(F)F 62a_200009816681_200000210301 [0,1,0,0,0,0|2,0,0]=3 962 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [0,1,0,0,0,0|1,0,0]=2 963 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [0,1,0,0,0,0|1,0,0]=2 964 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [0,1,0,0,0,0|1,0,0]=2 965 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [0,1,0,0,0,0|1,0,0]=2 966 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [0,1,0,0,0,0|1,0,0]=2 967 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [0,1,0,0,0,0|1,0,0]=2 968 B7R0.4 CSCCCC(C)C 62a_100011214892_200000210301 [0,1,0,0,0,0|2,0,1]=4 969 B7R0.4 CSCCCC(C)C 62a_200000210301_100011214892 [0,1,0,0,0,0|2,0,1]=4 970 B7R0.4 CSCCCC(C)O 62a_200000210301_200000718107 [0,1,0,0,0,0|1,0,1]=3 971 B7R0.4 CSCCCC(C)O 62a_200000718107_200000210301 [0,1,0,0,0,0|1,0,1]=3 972 B7R0.4 CSCCCN(C)C 62a_200000210301_100000757444 [0,1,0,0,0,0|3,0,0]=4 973 B7R0.4 CSCCNC(=O)C 11a_100020590264_100015343762 [0,1,0,0,0,0|1,0,0]=2 974 B7R0.4 CSCCNC(=O)C 1626a_100020590264_100015343762 [0,1,0,0,0,0|1,0,0]=2 975 B7R0.4 CSCCNC(=O)C 240690a_100020590264_100015343762 [0,1,0,0,0,0|1,0,0]=2 976 B7R0.4 CSCCNC(=O)C 527a_100020590264_100103153847 [0,1,0,0,0,0|1,0,0]=2 977 B7R0.4 CSCCNC(=O)C 62a_100000189650_200000210301 [0,1,0,0,0,0|1,0,0]=2 978 B7R0.4 CSCCNC(=O)C 62a_200000210301_100000189650 [0,1,0,0,0,0|1,0,0]=2 979 B7R0.4 CSCCNC(=O)N 62a_200000034859_200000210301 [0,1,0,0,0,0|1,0,0]=2 980 B7R0.4 CSCCNC(=O)N 62a_200000210301_200000034859 [0,1,0,0,0,0|1,0,0]=2 981 B7R0.4 CSCCNC(C)C 2230a_100020590264_100000210206 [0,1,0,0,0,0|2,0,1]=4 982 B7R0.4 CSCCNC(C)C 2230a_100138425928_100000751147 [0,1,0,0,0,0|2,0,1]=4 983 B7R0.4 CSCCNC(C)C 34a_100138425928_100000212216 [0,1,0,0,0,0|2,0,1]=4 984 B7R0.4 CSCCOC(=O)C 62a_100009814007_200000210301 [0,1,0,0,0,0|1,0,0]=2 985 B7R0.4 CSCCOC(=O)C 62a_200000210301_100009814007 [0,1,0,0,0,0|1,0,0]=2 986 B7R0.4 CSCCOC(=O)N 62a_200000210301_200011214921 [0,1,0,0,0,0|1,0,0]=2 987 B7R0.4 CSCCOC(=O)N 62a_200011214921_200000210301 [0,1,0,0,0,0|1,0,0]=2 988 B7R0.4 CSCCOC(C)C 34a_100000212225_100000212216 [0,1,0,0,0,0|2,0,1]=4 989 B7R0.4 CSCCOC(C)C 34a_100000230434_100000210206 [0,1,0,0,0,0|2,0,1]=4 990 B7R0.4 CSCCOC(C)C 62a_100000211751_200000210301 [0,1,0,0,0,0|2,0,1]=4 991 B7R0.4 CSCCOC(C)C 62a_200000210301_100000211751 [0,1,0,0,0,0|2,0,1]=4 992 B7R0.4 CSCCOC(C)C 7a_100000230434_100000210206 [0,1,0,0,0,0|2,0,1]=4 993 B7R0.4 CSCCSC(C)C 62a_100000210206_100000751147 [0,1,0,0,0,0|2,0,1]=4 994 B7R0.4 CSCCSC(C)C 62a_100000212216_100000210206 [0,1,0,0,0,0|2,0,1]=4 995 B7R0.4 CSCCSC(C)C 62a_100000730970_200000210301 [0,1,0,0,0,0|2,0,1]=4 996 B7R0.4 CSCCSC(C)C 62a_200000210301_100000730970 [0,1,0,0,0,0|2,0,1]=4 997 B7R0.4 CSCNCC(=O)N 2230a_100000711301_100011218213 [0,1,0,0,0,0|1,0,0]=2 998 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [0,1,0,0,0,0|0,0,0]=1 999 B7R0.4 CSCNCC(C)C 2230a_100000210953_100011218213 [0,1,0,0,0,0|2,0,1]=4 1000 B7R0.4 CSCNCC(C)C 34a_100000210953_100011218213 [0,1,0,0,0,0|2,0,1]=4 1001 B7R0.4 CSCNCC(C)O 2230a_100000210904_100011218213 [0,1,0,0,0,0|1,0,1]=3 1002 B7R0.4 CSCNCC(C)O 34a_100000210904_100011218213 [0,1,0,0,0,0|1,0,1]=3 1003 B7R0.4 CSCNCC(F)F 34a_100000765723_100011218213 [0,1,0,0,0,0|2,0,1]=4 1004 B7R0.4 CSCOCC(=O)C 34a_100000211253_100011218213 [0,1,0,0,0,0|1,0,0]=2 1005 B7R0.4 CSCOCC(C)Br 34a_100012180447_100011218213 [0,1,0,0,0,0|2,0,1]=4 1006 B7R0.4 CSCOCC(C)C 34a_100000210257_100011218213 [0,1,0,0,0,0|2,0,1]=4 1007 B7R0.4 CSCOCC(C)F 34a_100015925927_100011218213 [0,1,0,0,0,0|2,0,1]=4 1008 B7R0.4 CSCOCC(F)F 34a_100000743014_100011218213 [0,1,0,0,0,0|2,0,1]=4 1009 B7R0.4 CSCOC[C@@H](C)Cl 34a_100016084084_100011218213 [0,1,0,0,0,0|2,0,1]=4 1010 B7R0.4 CSCOC[C@@H](C)N 34a_100000737577_100011218213 [0,1,0,0,0,0|2,0,1]=4 1011 B7R0.4 CSCSCC(=O)N 62a_100000747473_100011218213 [0,1,0,0,0,0|1,0,0]=2 1012 B7R0.4 CSCSCC(=O)N 62a_100011218213_100000747473 [0,1,0,0,0,0|1,0,0]=2 1013 B7R0.4 CSCSCC(=O)[O-] 62a_100011218213_100020667443 [0,1,0,0,0,0|0,0,1]=2 1014 B7R0.4 CSCSCC(=O)[O-] 62a_100020667443_100011218213 [0,1,0,0,0,0|0,0,1]=2 1015 B7R0.4 CSCSCC(C)C 62a_100000210624_100011218213 [0,1,0,0,0,0|2,0,1]=4 1016 B7R0.4 CSCSCC(C)C 62a_100011218213_100000210760 [0,1,0,0,0,0|2,0,1]=4 1017 B7R0.4 CSCSCC(C)O 62a_100011218213_100011218427 [0,1,0,0,0,0|1,0,1]=3 1018 B7R0.4 CSCSCC(C)O 62a_100011218427_100011218213 [0,1,0,0,0,0|1,0,1]=3 1019 B7R0.4 CSCSCC(F)F 62a_100011218213_100011934356 [0,1,0,0,0,0|2,0,1]=4 1020 B7R0.4 CSCSCC(F)F 62a_100011934356_100011218213 [0,1,0,0,0,0|2,0,1]=4 1021 B7R0.4 CSCSC[C@@H](C)O 62a_100009817552_100011218213 [0,1,0,0,0,0|1,0,1]=3 1022 B7R0.4 CSCSC[C@@H](C)O 62a_100011218213_100009817552 [0,1,0,0,0,0|1,0,1]=3 1023 B7R0.4 CSCSC[N+](=O)[O-] 62a_100011218213_100000761209 [0,1,0,0,0,0|1,0,1]=3 1024 B7R0.4 N#CCNCC(=O)N 2230a_100000711301_100011215382 [0,1,0,0,0,0|3,0,0]=4 1025 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [0,1,0,0,0,0|2,0,0]=3 1026 B7R0.4 N#CCSCC(=O)N 62a_100000747473_100011215382 [0,1,0,0,0,0|3,0,0]=4 1027 B7R0.4 N#CCSCC(=O)N 62a_100011215382_100000747473 [0,1,0,0,0,0|3,0,0]=4 1028 B7R0.4 N#CCSCC(=O)[O-] 62a_100011215382_100020667443 [0,1,0,0,0,0|2,0,1]=4 1029 B7R0.4 N#CCSCC(=O)[O-] 62a_100020667443_100011215382 [0,1,0,0,0,0|2,0,1]=4 1030 B7R0.4 NC(=O)CCOCF 34a_100000757172_100015361967 [0,1,0,0,0,0|1,1,0]=3 1031 B7R0.4 NC(=O)CCOCF 7a_100000757172_100015361967 [0,1,0,0,0,0|1,1,0]=3 1032 B7R0.4 NC(=O)CCSCF 62a_100000744528_100015361967 [0,1,0,0,0,0|1,0,0]=2 1033 B7R0.4 NC(=O)CCSCF 62a_100015361967_100000744528 [0,1,0,0,0,0|1,0,0]=2 1034 B7R0.4 NC(=O)CNCC=O 2230a_100000711301_200015260668 [0,1,0,0,0,0|3,0,0]=4 1035 B7R0.4 NC(=O)CNCCF 2230a_100000711301_100011217306 [0,1,0,0,0,0|3,0,0]=4 1036 B7R0.4 NC(=O)CNCCF 34a_100000724931_100000187820 [0,1,0,0,0,0|3,0,0]=4 1037 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [0,1,0,0,0,0|3,0,0]=4 1038 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [0,1,0,0,0,0|3,0,0]=4 1039 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [0,1,0,0,0,0|3,0,0]=4 1040 B7R0.4 NC(=O)COCCBr 34a_100000211926_100000187820 [0,1,0,0,0,0|3,0,0]=4 1041 B7R0.4 NC(=O)CSCC=O 62a_100000747473_200015260668 [0,1,0,0,0,0|3,0,0]=4 1042 B7R0.4 NC(=O)CSCC=O 62a_200015260668_100000747473 [0,1,0,0,0,0|3,0,0]=4 1043 B7R0.4 NC(=O)CSCCF 62a_100000747473_100011217306 [0,1,0,0,0,0|3,0,0]=4 1044 B7R0.4 NC(=O)CSCCF 62a_100011217306_100000747473 [0,1,0,0,0,0|3,0,0]=4 1045 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [0,1,0,0,0,0|3,0,0]=4 1046 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [0,1,0,0,0,0|3,0,0]=4 1047 B7R0.4 NCCOCC(=O)N 34a_100000210304_100000187820 [0,1,0,0,0,0|3,0,0]=4 1048 B7R0.4 NCCOCC(=O)[O-] 34a_100000210304_100020667443 [0,1,0,0,0,0|2,0,1]=4 1049 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [0,1,0,0,0,0|2,0,0]=3 1050 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [0,1,0,0,0,0|2,0,0]=3 1051 B7R0.4 O=C(O)CONCF 269956a_100000106656_100015361967 [0,1,0,0,0,0|2,0,0]=3 1052 B7R0.4 O=C([O-])CNCCF 34a_100000724931_100020667443 [0,1,0,0,0,0|2,0,1]=4 1053 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [0,1,0,0,0,0|2,0,1]=4 1054 B7R0.4 O=C([O-])COCCBr 34a_100000211926_100020667443 [0,1,0,0,0,0|2,0,1]=4 1055 B7R0.4 O=C([O-])CSCCF 62a_100011217306_100020667443 [0,1,0,0,0,0|2,0,1]=4 1056 B7R0.4 O=C([O-])CSCCF 62a_100020667443_100011217306 [0,1,0,0,0,0|2,0,1]=4 1057 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [0,1,0,0,0,0|2,0,1]=4 1058 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [0,1,0,0,0,0|2,0,1]=4 1059 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [0,1,0,0,0,0|2,0,0]=3 1060 B7R0.4 O=CCSCC(=O)[O-] 62a_100020667443_200015260668 [0,1,0,0,0,0|2,0,1]=4 1061 B7R0.4 O=CCSCC(=O)[O-] 62a_200015260668_100020667443 [0,1,0,0,0,0|2,0,1]=4 1062 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [0,1,0,0,0,0|2,0,1]=4 1063 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [0,1,0,0,0,0|2,0,0]=3 1064 B7R0.4 [13CH3]C(=O)CCN=[N+]=[N-] 1458a_100000688302_200025704644 [0,1,0,0,0,0|3,0,0]=4 1065 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [0,1,0,0,0,0|3,0,0]=4 1066 B7R0.4 [13CH3]C(=O)CSCC#N 1458a_100000150266_200025704644 [0,1,0,0,0,0|3,0,0]=4 1067 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [0,1,0,0,0,0|2,0,0]=3 1068 B7R0.4 [13CH3]NCCNC(=O)N 34a_100020590234_200025704644 [0,1,0,0,0,0|2,0,0]=3 1069 B7R0.4 [13CH3]OCCC[N+](=O)[O-] 34a_200000037920_200025704644 [0,1,0,0,0,0|1,1,1]=4 1070 B7R0.4 [13CH3]OCCNC(=O)N 34a_100000181757_200025704644 [0,1,0,0,0,0|1,1,0]=3 1071 B7R0.4 [13CH3]OCCOC(=O)N 7a_100000766696_200025704644 [0,1,0,0,0,0|1,1,0]=3 1072 B7R0.4 [13CH3]SC/C=C/B(O)O 62a_100016262062_200025704644 [0,1,0,0,0,0|1,0,2]=4 1073 B7R0.4 [13CH3]SC/C=C/B(O)O 62a_200025704644_100016262062 [0,1,0,0,0,0|1,0,2]=4 1074 B7R0.4 [13CH3]SCCC=C(F)F 62a_200009816681_200025704644 [0,1,0,0,0,0|2,0,0]=3 1075 B7R0.4 [13CH3]SCCC=C(F)F 62a_200025704644_200009816681 [0,1,0,0,0,0|2,0,0]=3 1076 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [0,1,0,0,0,0|1,0,0]=2 1077 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [0,1,0,0,0,0|1,0,0]=2 1078 B7R0.4 [13CH3]SCCNC(=O)N 62a_200000034859_200025704644 [0,1,0,0,0,0|1,0,0]=2 1079 B7R0.4 [13CH3]SCCNC(=O)N 62a_200025704644_200000034859 [0,1,0,0,0,0|1,0,0]=2 1080 B7R0.4 [13CH3]SCCOC(=O)N 62a_200011214921_200025704644 [0,1,0,0,0,0|1,0,0]=2 1081 B7R0.4 [13CH3]SCCOC(=O)N 62a_200025704644_200011214921 [0,1,0,0,0,0|1,0,0]=2 1082 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [0,1,0,0,0,0|2,0,1]=4 1083 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [0,1,0,0,0,0|2,0,1]=4 1084 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_100011261029_200025704644 [0,1,0,0,0,0|1,0,1]=3 1085 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_200025704644_100011261029 [0,1,0,0,0,0|1,0,1]=3 1086 B7R0.5 CC(=O)C(C)CC#N 1458a_100000070787_100009813641 [0,1,0,0,0,0|3,0,0]=4 1087 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [0,1,0,0,0,0|3,0,0]=4 1088 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [0,1,0,0,0,0|1,1,0]=3 1089 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [0,1,0,0,0,0|1,1,0]=3 1090 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,1,0,0,0,0|1,0,0]=2 1091 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 34a_100000039676_200025704644 [0,1,0,0,0,0|1,1,1]=4 1092 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 7a_100000039676_200025704644 [0,1,0,0,0,0|1,1,1]=4 1093 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [0,1,0,0,0,0|2,0,0]=3 1094 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [0,1,0,0,0,0|2,0,0]=3 1095 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [0,1,0,0,0,0|2,0,0]=3 1096 B7R0.5 CCCN(C)C(=O)C 11a_100000747261_100015343762 [0,1,0,0,0,0|3,0,0]=4 1097 B7R0.5 CCCN(C)C(=O)C 1626a_100000747261_100015343762 [0,1,0,0,0,0|3,0,0]=4 1098 B7R0.5 CCCN(C)C(=O)C 240690a_100000747261_100015343762 [0,1,0,0,0,0|3,0,0]=4 1099 B7R0.5 CCCN(C)C(=O)C 527a_100000747261_100103153847 [0,1,0,0,0,0|3,0,0]=4 1100 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [0,1,0,0,0,0|2,0,0]=3 1101 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [0,1,0,0,0,0|2,0,0]=3 1102 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [0,1,0,0,0,0|3,0,0]=4 1103 B7R0.5 CCNC(C)C(=O)N 2230a_100015525214_100000702099 [0,1,0,0,0,0|3,0,0]=4 1104 B7R0.5 CCNC(F)C(=O)N 2230a_100015525214_100009813875 [0,1,0,0,0,0|3,0,0]=4 1105 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,1,0,0,0,0|2,0,0]=3 1106 B7R0.5 CCN[C@H](C)C(=O)N 2230a_100000119354_100000210202 [0,1,0,0,0,0|3,0,0]=4 1107 B7R0.5 CCN[C@H](C)C(=O)N 34a_100000119354_100000210202 [0,1,0,0,0,0|3,0,0]=4 1108 B7R0.5 CCOC(C)C(=O)C 1458a_100000739345_200000210301 [0,1,0,0,0,0|3,0,0]=4 1109 B7R0.5 CCOC(C)C(=O)C 34a_100000212229_100000210202 [0,1,0,0,0,0|3,0,0]=4 1110 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [0,1,0,0,0,0|3,0,0]=4 1111 B7R0.5 CCOC(C)C(=O)[13CH3] 1458a_100000739345_200025704644 [0,1,0,0,0,0|3,0,0]=4 1112 B7R0.5 CCOC(F)C(=O)N 34a_100121572206_100009813875 [0,1,0,0,0,0|3,0,0]=4 1113 B7R0.5 CCOC(F)C(=O)[O-] 34a_100121572206_100020610796 [0,1,0,0,0,0|2,0,1]=4 1114 B7R0.5 CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210202 [0,1,0,0,0,0|2,0,1]=4 1115 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [0,1,0,0,0,0|3,0,0]=4 1116 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [0,1,0,0,0,0|3,0,0]=4 1117 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [0,1,0,0,0,0|3,0,0]=4 1118 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [0,1,0,0,0,0|3,0,0]=4 1119 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [0,1,0,0,0,0|3,0,0]=4 1120 B7R0.5 CCSC(C)C(=O)N 62a_100000210202_100000702099 [0,1,0,0,0,0|3,0,0]=4 1121 B7R0.5 CCSC(C)C(=O)N 62a_100000702099_100000210202 [0,1,0,0,0,0|3,0,0]=4 1122 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [0,1,0,0,0,0|3,0,0]=4 1123 B7R0.5 CCSC(F)C(=O)N 62a_100000210202_100009813875 [0,1,0,0,0,0|3,0,0]=4 1124 B7R0.5 CCSC(F)C(=O)N 62a_100009813875_100000210202 [0,1,0,0,0,0|3,0,0]=4 1125 B7R0.5 CCSC(F)C(=O)[O-] 62a_100000210202_100020610796 [0,1,0,0,0,0|2,0,1]=4 1126 B7R0.5 CCSC(F)C(=O)[O-] 62a_100020610796_100000210202 [0,1,0,0,0,0|2,0,1]=4 1127 B7R0.5 CNCC(=O)C(=O)C 34a_100102657272_100011261029 [0,1,0,0,0,0|2,0,1]=4 1128 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,1,0,0,0,0|1,0,0]=2 1129 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,1,0,0,0,0|1,0,0]=2 1130 B7R0.5 COCC(=O)C(=O)C 34a_100138415774_100011261029 [0,1,0,0,0,0|1,1,1]=4 1131 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [0,1,0,0,0,0|1,1,0]=3 1132 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [0,1,0,0,0,0|1,1,0]=3 1133 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [0,1,0,0,0,0|1,1,0]=3 1134 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [0,1,0,0,0,0|1,1,0]=3 1135 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [0,1,0,0,0,0|1,1,0]=3 1136 B7R0.5 COCC(C)[N+](=O)[O-] 34a_100000039676_200000210301 [0,1,0,0,0,0|1,1,1]=4 1137 B7R0.5 COCC(C)[N+](=O)[O-] 7a_100000039676_200000210301 [0,1,0,0,0,0|1,1,1]=4 1138 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|1,1,0]=3 1139 B7R0.5 CSCC(=O)C(=O)C 62a_100011261029_200000210301 [0,1,0,0,0,0|1,0,1]=3 1140 B7R0.5 CSCC(=O)C(=O)C 62a_200000210301_100011261029 [0,1,0,0,0,0|1,0,1]=3 1141 B7R0.5 CSCC(C)C(=O)C 1458a_100000753918_200000210301 [0,1,0,0,0,0|1,0,0]=2 1142 B7R0.5 CSCC(C)C(=O)[13CH3] 1458a_100000753918_200025704644 [0,1,0,0,0,0|1,0,0]=2 1143 B7R0.5 CSCC(C)N(C)C 270004a_100102631434_100011216314 [0,1,0,0,0,0|3,0,0]=4 1144 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,1,0,0,0,0|3,0,0]=4 1145 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,1,0,0,0,0|1,0,0]=2 1146 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|1,1,0]=3 1147 B7R0.6 C=C(C)CCC(=O)C 1458a_100000070787_100000730704 [0,1,0,0,0,0|2,0,0]=3 1148 B7R0.6 C=C(C)CCC(=O)C 1458a_200000688413_200000210301 [0,1,0,0,0,0|2,0,0]=3 1149 B7R0.6 C=C(C)CCC(=O)[13CH3] 1458a_200000688413_200025704644 [0,1,0,0,0,0|2,0,0]=3 1150 B7R0.6 C=C(C)CCN(C)C 2230a_100102631434_100000730704 [0,1,0,0,0,0|3,0,0]=4 1151 B7R0.6 C=C(C)CCN(C)C 269982a_100102631434_100000730704 [0,1,0,0,0,0|3,0,0]=4 1152 B7R0.6 C=C(C)CNC(=O)C 11a_100000765925_100015343762 [0,1,0,0,0,0|3,0,0]=4 1153 B7R0.6 C=C(C)CNC(=O)C 1626a_100000765925_100015343762 [0,1,0,0,0,0|3,0,0]=4 1154 B7R0.6 C=C(C)CNC(=O)C 240690a_100000765925_100015343762 [0,1,0,0,0,0|3,0,0]=4 1155 B7R0.6 C=C(C)CNC(=O)C 527a_100000765925_100103153847 [0,1,0,0,0,0|3,0,0]=4 1156 B7R0.6 CC(=CCC(=O)[13CH3])C 1458a_100011220947_200025704644 [0,1,0,0,0,0|2,0,1]=4 1157 B7R0.6 CC(=O)CC=C(C)C 1458a_100000070787_100000761012 [0,1,0,0,0,0|2,0,1]=4 1158 B7R0.6 CC(=O)CC=C(C)C 1458a_100011220947_200000210301 [0,1,0,0,0,0|2,0,1]=4 1159 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,1,0,0,0,0|2,0,0]=3 1160 B7R0.6 CC(=O)CCC(C)C 1458a_100000070787_100000210312 [0,1,0,0,0,0|2,0,0]=3 1161 B7R0.6 CC(=O)CCC(C)C 1458a_100000181311_200000210301 [0,1,0,0,0,0|2,0,0]=3 1162 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [0,1,0,0,0,0|2,0,0]=3 1163 B7R0.6 CC(=O)CCN(C)C 269982a_100102631434_100000053229 [0,1,0,0,0,0|2,0,0]=3 1164 B7R0.6 CC(=O)CC[N+](=O)[O-] 1458a_200000064761_200000210301 [0,1,0,0,0,0|2,0,1]=4 1165 B7R0.6 CC(=O)CC[S+](C)C 1458a_100009452791_200000210301 [0,1,0,0,0,0|1,0,1]=3 1166 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [0,1,0,0,0,0|3,0,0]=4 1167 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [0,1,0,0,0,0|3,0,0]=4 1168 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [0,1,0,0,0,0|3,0,0]=4 1169 B7R0.6 CC(=O)COC(C)C 1458a_100000745533_200000210301 [0,1,0,0,0,0|3,0,0]=4 1170 B7R0.6 CC(=O)COC(C)C 34a_100000211253_100000210206 [0,1,0,0,0,0|3,0,0]=4 1171 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [0,1,0,0,0,0|3,0,0]=4 1172 B7R0.6 CC(=O)CSC(C)C 1458a_100000241585_200000210301 [0,1,0,0,0,0|3,0,0]=4 1173 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [0,1,0,0,0,0|3,0,0]=4 1174 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [0,1,0,0,0,0|3,0,0]=4 1175 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [0,1,0,0,0,0|3,0,0]=4 1176 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [0,1,0,0,0,0|3,0,0]=4 1177 B7R0.6 CC(=O)NCC(C)C 11a_100000210953_100015343762 [0,1,0,0,0,0|3,0,0]=4 1178 B7R0.6 CC(=O)NCC(C)C 1626a_100000210953_100015343762 [0,1,0,0,0,0|3,0,0]=4 1179 B7R0.6 CC(=O)NCC(C)C 240690a_100000210953_100015343762 [0,1,0,0,0,0|3,0,0]=4 1180 B7R0.6 CC(=O)NCC(C)C 527a_100000210953_100103153847 [0,1,0,0,0,0|3,0,0]=4 1181 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [0,1,0,0,0,0|3,0,0]=4 1182 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [0,1,0,0,0,0|3,0,0]=4 1183 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [0,1,0,0,0,0|3,0,0]=4 1184 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [0,1,0,0,0,0|3,0,0]=4 1185 B7R0.6 CC(=O)OCN(C)C 269982a_100102631434_100000076356 [0,1,0,0,0,0|3,0,0]=4 1186 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [0,1,0,0,0,0|3,0,0]=4 1187 B7R0.6 CC(C)CCC(=O)[13CH3] 1458a_100000181311_200025704644 [0,1,0,0,0,0|2,0,0]=3 1188 B7R0.6 CC(C)NCC(=O)N 2230a_100000711301_100000210206 [0,1,0,0,0,0|3,0,0]=4 1189 B7R0.6 CC(C)NCC(=O)N 2230a_100138425928_100000747473 [0,1,0,0,0,0|3,0,0]=4 1190 B7R0.6 CC(C)NCC(=O)N 34a_100138425928_100000187820 [0,1,0,0,0,0|3,0,0]=4 1191 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [0,1,0,0,0,0|2,0,0]=3 1192 B7R0.6 CC(C)NCC(=O)[O-] 34a_100138425928_100020667443 [0,1,0,0,0,0|2,0,1]=4 1193 B7R0.6 CC(C)OCC(=O)N 34a_100000212225_100000187820 [0,1,0,0,0,0|3,0,0]=4 1194 B7R0.6 CC(C)OCC(=O)[13CH3] 1458a_100000745533_200025704644 [0,1,0,0,0,0|3,0,0]=4 1195 B7R0.6 CC(C)OCC(=O)[O-] 34a_100000212225_100020667443 [0,1,0,0,0,0|2,0,1]=4 1196 B7R0.6 CC(C)SCC(=O)N 62a_100000210206_100000747473 [0,1,0,0,0,0|3,0,0]=4 1197 B7R0.6 CC(C)SCC(=O)N 62a_100000747473_100000210206 [0,1,0,0,0,0|3,0,0]=4 1198 B7R0.6 CC(C)SCC(=O)[13CH3] 1458a_100000241585_200025704644 [0,1,0,0,0,0|3,0,0]=4 1199 B7R0.6 CC(C)SCC(=O)[O-] 62a_100000210206_100020667443 [0,1,0,0,0,0|2,0,1]=4 1200 B7R0.6 CC(C)SCC(=O)[O-] 62a_100020667443_100000210206 [0,1,0,0,0,0|2,0,1]=4 1201 B7R0.6 CC(O)CCN(C)C 2230a_100102631434_100012276601 [0,1,0,0,0,0|2,0,1]=4 1202 B7R0.6 CC(O)CCN(C)C 269982a_100102631434_100012276601 [0,1,0,0,0,0|2,0,1]=4 1203 B7R0.6 CN(C)CCC(=O)N 2230a_100000730477_200000210301 [0,1,0,0,0,0|2,0,0]=3 1204 B7R0.6 CN(C)CCC(=O)N 2230a_100102631434_100000744528 [0,1,0,0,0,0|2,0,0]=3 1205 B7R0.6 CN(C)CCC(=O)N 269982a_100102631434_100000744528 [0,1,0,0,0,0|2,0,0]=3 1206 B7R0.6 CN([13CH3])CCC(=O)N 2230a_100000730477_200025704644 [0,1,0,0,0,0|2,0,0]=3 1207 B7R0.6 C[S+](C)CCC(=O)[13CH3] 1458a_100009452791_200025704644 [0,1,0,0,0,0|1,0,1]=3 1208 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,1,0,0,0,0|2,0,0]=3 1209 B7R0.6 [13CH3]C(=O)CC[N+](=O)[O-] 1458a_200000064761_200025704644 [0,1,0,0,0,0|2,0,1]=4 1210 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [0,1,0,0,0,0|3,0,0]=4 1211 B7R0.8 CC(C)(C)CCS[13CH3] 62a_100000755188_200025704644 [0,1,0,0,0,0|2,0,1]=4 1212 B7R0.8 CC(C)(C)CCS[13CH3] 62a_200025704644_100000755188 [0,1,0,0,0,0|2,0,1]=4 1213 B7R0.8 CC(C)(O)CCS[13CH3] 62a_100000702414_200025704644 [0,1,0,0,0,0|1,0,1]=3 1214 B7R0.8 CC(C)(O)CCS[13CH3] 62a_200025704644_100000702414 [0,1,0,0,0,0|1,0,1]=3 1215 B7R0.8 CNCCC(C)(C)O 2230a_106832991635_100000702414 [0,1,0,0,0,0|2,0,1]=4 1216 B7R0.8 CNCCC(C)(C)O 34a_100102657272_100000702414 [0,1,0,0,0,0|2,0,1]=4 1217 B7R0.8 CNCCC(C)(C)O 7a_106832991635_100000702414 [0,1,0,0,0,0|2,0,1]=4 1218 B7R0.8 CNCCS(=O)(=O)C 2230a_100000740961_200000210301 [0,1,0,0,0,0|2,0,1]=4 1219 B7R0.8 CNCCS(=O)(=O)C 2230a_106832991635_100000731031 [0,1,0,0,0,0|2,0,1]=4 1220 B7R0.8 CNCCS(=O)(=O)C 34a_100000740961_200000210301 [0,1,0,0,0,0|2,0,1]=4 1221 B7R0.8 CNCCS(=O)(=O)C 34a_100102657272_100000731031 [0,1,0,0,0,0|2,0,1]=4 1222 B7R0.8 CNCCS(=O)(=O)C 7a_106832991635_100000230027 [0,1,0,0,0,0|2,0,1]=4 1223 B7R0.8 CNCCS(=O)(=O)N 2230a_100000738205_200000210301 [0,1,0,0,0,0|2,0,1]=4 1224 B7R0.8 CNCCS(=O)(=O)N 34a_100000738205_200000210301 [0,1,0,0,0,0|2,0,1]=4 1225 B7R0.8 CNCCS(=O)(=O)[O-] 2230a_106832991635_100000737633 [0,1,0,0,0,0|2,0,1]=4 1226 B7R0.8 CNCCS(=O)(=O)[O-] 34a_100102657272_100000762736 [0,1,0,0,0,0|2,0,1]=4 1227 B7R0.8 COCCC(C)(C)O 34a_100138415774_100000702414 [0,1,0,0,0,0|1,1,1]=4 1228 B7R0.8 COCCS(=O)(=O)C 34a_100000211924_200000210301 [0,1,0,0,0,0|1,1,1]=4 1229 B7R0.8 COCCS(=O)(=O)C 34a_100138415774_100000731031 [0,1,0,0,0,0|1,1,1]=4 1230 B7R0.8 COCCS(=O)(=O)C 7a_100000211924_200000210301 [0,1,0,0,0,0|1,1,1]=4 1231 B7R0.8 COCCS(=O)(=O)N 34a_100012334274_200000210301 [0,1,0,0,0,0|1,1,1]=4 1232 B7R0.8 COCCS(=O)(=O)[O-] 34a_100138415774_100000762736 [0,1,0,0,0,0|1,1,1]=4 1233 B7R0.8 CS(=O)(=O)CCN[13CH3] 2230a_100000740961_200025704644 [0,1,0,0,0,0|2,0,1]=4 1234 B7R0.8 CS(=O)(=O)CCN[13CH3] 34a_100000740961_200025704644 [0,1,0,0,0,0|2,0,1]=4 1235 B7R0.8 CS(=O)(=O)CCO[13CH3] 34a_100000211924_200025704644 [0,1,0,0,0,0|1,1,1]=4 1236 B7R0.8 CS(=O)(=O)CCO[13CH3] 7a_100000211924_200025704644 [0,1,0,0,0,0|1,1,1]=4 1237 B7R0.8 CS(=O)(=O)CCS[13CH3] 62a_100000731031_200025704644 [0,1,0,0,0,0|1,0,1]=3 1238 B7R0.8 CS(=O)(=O)CCS[13CH3] 62a_200025704644_100000230027 [0,1,0,0,0,0|1,0,1]=3 1239 B7R0.8 CSCCC(C)(C)C 62a_100000755188_200000210301 [0,1,0,0,0,0|2,0,1]=4 1240 B7R0.8 CSCCC(C)(C)C 62a_200000210301_100000755188 [0,1,0,0,0,0|2,0,1]=4 1241 B7R0.8 CSCCC(C)(C)O 62a_100000702414_200000210301 [0,1,0,0,0,0|1,0,1]=3 1242 B7R0.8 CSCCC(C)(C)O 62a_200000210301_100000702414 [0,1,0,0,0,0|1,0,1]=3 1243 B7R0.8 CSCCC(F)(F)F 62a_100011219754_200000210301 [0,1,0,0,0,0|2,0,1]=4 1244 B7R0.8 CSCCC(F)(F)F 62a_200000210301_100011219754 [0,1,0,0,0,0|2,0,1]=4 1245 B7R0.8 CSCCS(=O)(=O)C 62a_100000731031_200000210301 [0,1,0,0,0,0|1,0,1]=3 1246 B7R0.8 CSCCS(=O)(=O)C 62a_200000210301_100000230027 [0,1,0,0,0,0|1,0,1]=3 1247 B7R0.8 CSCCS(=O)(=O)[O-] 62a_100000762736_200000210301 [0,1,0,0,0,0|1,0,1]=3 1248 B7R0.8 CSCCS(=O)(=O)[O-] 62a_200000210301_100000762736 [0,1,0,0,0,0|1,0,1]=3 1249 B7R0.8 CSCC[N+](C)(C)C 62a_100000085578_200000210301 [0,1,0,0,0,0|3,0,0]=4 1250 B7R0.8 CSCC[N+](C)(C)C 62a_200000210301_100000085578 [0,1,0,0,0,0|3,0,0]=4 1251 B7R0.8 CSCC[Si](C)(C)C 62a_200000210301_200000733723 [0,1,0,0,0,0|2,1,0]=4 1252 B7R0.8 CSCC[Si](C)(C)C 62a_200000733723_200000210301 [0,1,0,0,0,0|2,1,0]=4 1253 B7R0.8 C[N+](C)(C)CCS[13CH3] 62a_100000085578_200025704644 [0,1,0,0,0,0|3,0,0]=4 1254 B7R0.8 C[N+](C)(C)CCS[13CH3] 62a_200025704644_100000085578 [0,1,0,0,0,0|3,0,0]=4 1255 B7R0.8 C[Si](C)(C)CCS[13CH3] 62a_200000733723_200025704644 [0,1,0,0,0,0|2,1,0]=4 1256 B7R0.8 C[Si](C)(C)CCS[13CH3] 62a_200025704644_200000733723 [0,1,0,0,0,0|2,1,0]=4 1257 B7R0.8 [13CH3]NCCS(=O)(=O)N 2230a_100000738205_200025704644 [0,1,0,0,0,0|2,0,1]=4 1258 B7R0.8 [13CH3]NCCS(=O)(=O)N 34a_100000738205_200025704644 [0,1,0,0,0,0|2,0,1]=4 1259 B7R0.8 [13CH3]OCCS(=O)(=O)N 34a_100012334274_200025704644 [0,1,0,0,0,0|1,1,1]=4 1260 B7R0.8 [13CH3]SCCC(F)(F)F 62a_100011219754_200025704644 [0,1,0,0,0,0|2,0,1]=4 1261 B7R0.8 [13CH3]SCCC(F)(F)F 62a_200025704644_100011219754 [0,1,0,0,0,0|2,0,1]=4 1262 B7R0.8 [13CH3]SCCS(=O)(=O)[O-] 62a_100000762736_200025704644 [0,1,0,0,0,0|1,0,1]=3 1263 B7R0.8 [13CH3]SCCS(=O)(=O)[O-] 62a_200025704644_100000762736 [0,1,0,0,0,0|1,0,1]=3 1264 B7R1.2 CN1CCC(C1)O 2230a_100011215560_200000210301 [0,0,0,1,0,0|2,0,1]=4 1265 B7R1.2 CN1CCC(C1)O 269982a_100011215560_200000210301 [0,0,0,1,0,0|2,0,1]=4 1266 B7R1.2 CN1CNC(=O)C1 2230a_200000708111_200000210301 [0,0,0,1,0,0|3,0,0]=4 1267 B7R1.2 [13CH3]N1CCC(C1)O 2230a_100011215560_200025704644 [0,0,0,1,0,0|2,0,1]=4 1268 B7R1.2 [13CH3]N1CCC(C1)O 269982a_100011215560_200025704644 [0,0,0,1,0,0|2,0,1]=4 1269 B7R1.2 [13CH3]N1CNC(=O)C1 2230a_200000708111_200025704644 [0,0,0,1,0,0|3,0,0]=4 1270 B7R1.3 CN1CCSCC1 2230a_100000737611_200000210301 [0,0,0,1,0,0|3,0,0]=4 1271 B7R1.3 CN1CCSCC1 269982a_100000737611_200000210301 [0,0,0,1,0,0|3,0,0]=4 1272 B7R1.3 [13CH3]N1CCSCC1 2230a_100000737611_200025704644 [0,0,0,1,0,0|3,0,0]=4 1273 B7R1.3 [13CH3]N1CCSCC1 269982a_100000737611_200025704644 [0,0,0,1,0,0|3,0,0]=4 1274 B7R1.7 CNCCC1CO1 2230a_106832991635_100000732470 [0,0,0,1,0,0|2,0,1]=4 1275 B7R1.7 CNCCC1CO1 34a_100102657272_100000732470 [0,0,0,1,0,0|2,0,1]=4 1276 B7R1.7 CNCCC1CO1 7a_106832991635_100000732470 [0,0,0,1,0,0|2,0,1]=4 1277 B7R1.7 COCCC1CO1 34a_100138415774_100000732470 [0,0,0,1,0,0|1,1,1]=4 1278 B7R1.7 COCC[C@@H]1CO1 34a_100009820653_200000210301 [0,0,0,1,0,0|1,1,1]=4 1279 B7R1.7 CSCCC1CC1 62a_100000764125_200000210301 [0,0,0,1,0,0|2,0,1]=4 1280 B7R1.7 CSCCC1CC1 62a_200000210301_100000764125 [0,0,0,1,0,0|2,0,1]=4 1281 B7R1.7 CSCCC1CO1 62a_100000732470_200000210301 [0,0,0,1,0,0|1,0,1]=3 1282 B7R1.7 CSCCC1CO1 62a_200000210301_100000732470 [0,0,0,1,0,0|1,0,1]=3 1283 B7R1.7 [13CH3]OCC[C@@H]1CO1 34a_100009820653_200025704644 [0,0,0,1,0,0|1,1,1]=4 1284 B7R1.7 [13CH3]SCCC1CC1 62a_100000764125_200025704644 [0,0,0,1,0,0|2,0,1]=4 1285 B7R1.7 [13CH3]SCCC1CC1 62a_200025704644_100000764125 [0,0,0,1,0,0|2,0,1]=4 1286 B7R1.7 [13CH3]SCCC1CO1 62a_100000732470_200025704644 [0,0,0,1,0,0|1,0,1]=3 1287 B7R1.7 [13CH3]SCCC1CO1 62a_200025704644_100000732470 [0,0,0,1,0,0|1,0,1]=3 1288 B7R1.10 C=C1CC(C1)NC 2230a_100132301982_200000210301 [0,0,0,1,0,0|3,0,0]=4 1289 B7R1.10 C=C1CC(C1)N[13CH3] 2230a_100132301982_200025704644 [0,0,0,1,0,0|3,0,0]=4 1290 B7R1.10 CN[C@H]1C[C@@H](C1)O 2230a_100020629032_200000210301 [0,0,0,1,0,0|2,0,1]=4 1291 B7R1.10 CSC1CC(=O)C1 62a_100009894365_200000210301 [0,0,0,1,0,0|1,0,0]=2 1292 B7R1.10 CSC1CN(C1)C 269982a_100016990038_200000210301 [0,0,0,1,0,0|3,0,0]=4 1293 B7R1.10 CSC1CN(C1)[13CH3] 269982a_100016990038_200025704644 [0,0,0,1,0,0|3,0,0]=4 1294 B7R1.10 [13CH3]N[C@H]1C[C@@H](C1)O 2230a_100020629032_200025704644 [0,0,0,1,0,0|2,0,1]=4 1295 B7R1.10 [13CH3]SC1CC(=O)C1 62a_100009894365_200025704644 [0,0,0,1,0,0|1,0,0]=2 1296 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [0,0,0,1,0,0|2,0,0]=3 1297 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [0,0,0,1,0,0|3,0,0]=4 1298 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [0,0,0,1,0,0|2,0,0]=3 1299 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [0,0,0,1,0,0|3,0,0]=4 1300 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [0,0,0,1,0,0|2,0,0]=3 1301 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [0,0,0,1,0,0|2,0,0]=3 1302 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [0,0,0,1,0,0|3,0,0]=4 1303 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [0,0,0,1,0,0|1,1,0]=3 1304 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [0,0,0,1,0,0|1,1,0]=3 1305 B7R1.18 CC(=O)N1CCC1 11a_100000754969_100015343762 [0,0,0,1,0,0|3,0,0]=4 1306 B7R1.18 CC(=O)N1CCC1 240690a_100000754969_100015343762 [0,0,0,1,0,0|3,0,0]=4 1307 B7R1.18 CC(=O)N1CCC1 527a_100000754969_100103153847 [0,0,0,1,0,0|3,0,0]=4 1308 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [0,0,0,1,0,0|2,0,0]=3 1309 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [0,0,0,1,0,0|3,0,0]=4 1310 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [0,0,0,1,0,0|1,1,0]=3 1311 B7R1.20 CC(=O)CC1CC1 1458a_100000070787_100000742324 [0,0,0,1,0,0|2,0,0]=3 1312 B7R1.20 CC(=O)CC1CC1 1458a_100000738066_200000210301 [0,0,0,1,0,0|2,0,0]=3 1313 B7R1.20 CC(=O)CC1CO1 1458a_100000070787_100011216344 [0,0,0,1,0,0|1,1,0]=3 1314 B7R1.20 CC(=O)CC1CS1 1458a_100000070787_100000031435 [0,0,0,1,0,0|1,0,0]=2 1315 B7R1.20 CC(=O)C[C@@H]1CO1 1458a_100000070787_100000745022 [0,0,0,1,0,0|1,1,0]=3 1316 B7R1.20 CC(=O)NC1CC1 1626a_100000212008_100015343762 [0,0,0,1,0,0|3,0,0]=4 1317 B7R1.20 CC(=O)NC1CC1 240690a_100000212008_100015343762 [0,0,0,1,0,0|3,0,0]=4 1318 B7R1.20 CC(=O)NC1CC1 527a_100000212008_100103153847 [0,0,0,1,0,0|3,0,0]=4 1319 B7R1.20 CN(C)CC1CS1 269982a_100102631434_100000031435 [0,0,0,1,0,0|3,0,0]=4 1320 B7R1.20 [13CH3]C(=O)CC1CC1 1458a_100000738066_200025704644 [0,0,0,1,0,0|2,0,0]=3 1321 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [2,0,0,0,0,0|2,0,0]=4 1322 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [2,0,0,0,0,0|1,1,0]=4 1323 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [2,0,0,0,0,0|1,0,0]=3 1324 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [2,0,0,0,0,0|1,0,0]=3 1325 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [2,0,0,0,0,0|1,0,0]=3 1326 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [2,0,0,0,0,0|2,0,0]=4 1327 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [2,0,0,0,0,0|2,0,0]=4 1328 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [2,0,0,0,0,0|2,0,0]=4 1329 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [2,0,0,0,0,0|2,0,0]=4 1330 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [2,0,0,0,0,0|1,1,0]=4 1331 B4R0.2 C#CCSC 62a_100000038162_200000210301 [2,0,0,0,0,0|0,0,2]=4 1332 B4R0.2 C#CCS[13CH3] 62a_100000038162_200025704644 [2,0,0,0,0,0|0,0,2]=4 1333 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [2,0,0,0,0,0|1,0,1]=4 1334 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [2,0,0,0,0,0|1,0,1]=4 1335 B4R0.2 C=CCNC 34a_100102657272_100015514636 [2,0,0,0,0,0|1,0,1]=4 1336 B4R0.2 C=CCNC 7a_106832991635_100015514636 [2,0,0,0,0,0|1,0,1]=4 1337 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [2,0,0,0,0,0|1,0,1]=4 1338 B4R0.2 C=CCOC 34a_100138415774_100015514636 [2,0,0,0,0,0|0,1,1]=4 1339 B4R0.2 C=CCOC 34a_200000210373_200000210301 [2,0,0,0,0,0|0,1,1]=4 1340 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [2,0,0,0,0,0|0,1,1]=4 1341 B4R0.2 C=CCSC 62a_100000210623_200000210301 [2,0,0,0,0,0|0,0,1]=3 1342 B4R0.2 C=CCSC 62a_200000210301_100000210623 [2,0,0,0,0,0|0,0,1]=3 1343 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [2,0,0,0,0,0|0,0,1]=3 1344 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [2,0,0,0,0,0|0,0,1]=3 1345 B4R0.2 CCCNC 2230a_106832991635_100000210303 [2,0,0,0,0,0|1,0,1]=4 1346 B4R0.2 CCCNC 34a_100102657272_100000210303 [2,0,0,0,0,0|1,0,1]=4 1347 B4R0.2 CCCNC 7a_106832991635_100000210303 [2,0,0,0,0,0|1,0,1]=4 1348 B4R0.2 CCCOC 34a_100000210258_200000210301 [2,0,0,0,0,0|0,1,1]=4 1349 B4R0.2 CCCOC 34a_100138415774_100000210303 [2,0,0,0,0,0|0,1,1]=4 1350 B4R0.2 CCCO[13CH3] 34a_100000210258_200025704644 [2,0,0,0,0,0|0,1,1]=4 1351 B4R0.2 CCCSC 62a_100000210303_200000210301 [2,0,0,0,0,0|0,0,1]=3 1352 B4R0.2 CCCSC 62a_200000210301_100000210303 [2,0,0,0,0,0|0,0,1]=3 1353 B4R0.2 CCCS[13CH3] 62a_100000210303_200025704644 [2,0,0,0,0,0|0,0,1]=3 1354 B4R0.2 CCCS[13CH3] 62a_200025704644_100000210303 [2,0,0,0,0,0|0,0,1]=3 1355 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [2,0,0,0,0,0|1,0,0]=3 1356 B4R0.2 CNCC=O 34a_100102657272_200009817547 [2,0,0,0,0,0|1,0,0]=3 1357 B4R0.2 CNCC=O 7a_106832991635_200015260668 [2,0,0,0,0,0|1,0,0]=3 1358 B4R0.2 CNCCF 2230a_106832991635_100011217306 [2,0,0,0,0,0|2,0,0]=4 1359 B4R0.2 CNCCF 34a_100000724931_200000210301 [2,0,0,0,0,0|2,0,0]=4 1360 B4R0.2 CNCCF 34a_100102657272_100011217306 [2,0,0,0,0,0|2,0,0]=4 1361 B4R0.2 CNCCF 7a_106832991635_100011217306 [2,0,0,0,0,0|2,0,0]=4 1362 B4R0.2 CNCCO 2230a_100016997473_200000210301 [2,0,0,0,0,0|1,0,0]=3 1363 B4R0.2 CNCCO 2230a_106832991635_100000211926 [2,0,0,0,0,0|1,0,0]=3 1364 B4R0.2 CNCCO 34a_100016990907_200000210301 [2,0,0,0,0,0|1,0,0]=3 1365 B4R0.2 CNCCO 34a_100102657272_100000211926 [2,0,0,0,0,0|1,0,0]=3 1366 B4R0.2 CNCCO 7a_106832991635_100000211926 [2,0,0,0,0,0|1,0,0]=3 1367 B4R0.2 CNCSC 2230a_106832991635_100011218213 [2,0,0,0,0,0|1,0,1]=4 1368 B4R0.2 CNCSC 34a_100102657272_100011218213 [2,0,0,0,0,0|1,0,1]=4 1369 B4R0.2 COCC=O 34a_100138415774_200009817547 [2,0,0,0,0,0|0,1,0]=3 1370 B4R0.2 COCCBr 34a_100000211926_200000210301 [2,0,0,0,0,0|1,1,0]=4 1371 B4R0.2 COCCF 34a_100138415774_100011217306 [2,0,0,0,0,0|1,1,0]=4 1372 B4R0.2 COCCN 34a_100000210304_200000210301 [2,0,0,0,0,0|1,1,0]=4 1373 B4R0.2 COCCO 34a_100138415774_100000211926 [2,0,0,0,0,0|0,1,0]=3 1374 B4R0.2 COCSC 34a_100138415774_100011218213 [2,0,0,0,0,0|1,0,1]=4 1375 B4R0.2 COCSC 62a_100000766300_200000210301 [2,0,0,0,0,0|1,0,1]=4 1376 B4R0.2 COCSC 62a_200000210301_100000766300 [2,0,0,0,0,0|1,0,1]=4 1377 B4R0.2 COCS[13CH3] 62a_100000766300_200025704644 [2,0,0,0,0,0|1,0,1]=4 1378 B4R0.2 COCS[13CH3] 62a_200025704644_100000766300 [2,0,0,0,0,0|1,0,1]=4 1379 B4R0.2 CSCC#N 62a_100011215382_200000210301 [2,0,0,0,0,0|1,0,1]=4 1380 B4R0.2 CSCC#N 62a_200000210301_100011215382 [2,0,0,0,0,0|1,0,1]=4 1381 B4R0.2 CSCC=O 62a_200000210301_200015260668 [2,0,0,0,0,0|0,0,0]=2 1382 B4R0.2 CSCC=O 62a_200015260668_200000210301 [2,0,0,0,0,0|0,0,0]=2 1383 B4R0.2 CSCCF 62a_100011217306_200000210301 [2,0,0,0,0,0|1,0,0]=3 1384 B4R0.2 CSCCF 62a_200000210301_100011217306 [2,0,0,0,0,0|1,0,0]=3 1385 B4R0.2 CSCCO 62a_100000211926_200000210301 [2,0,0,0,0,0|0,0,0]=2 1386 B4R0.2 CSCCO 62a_200000210301_100000211926 [2,0,0,0,0,0|0,0,0]=2 1387 B4R0.2 CSCSC 62a_100011218213_200000210301 [2,0,0,0,0,0|1,0,1]=4 1388 B4R0.2 CSCSC 62a_200000210301_100011218213 [2,0,0,0,0,0|1,0,1]=4 1389 B4R0.2 CSCS[13CH3] 62a_100011218213_200025704644 [2,0,0,0,0,0|1,0,1]=4 1390 B4R0.2 CSCS[13CH3] 62a_200025704644_100011218213 [2,0,0,0,0,0|1,0,1]=4 1391 B4R0.2 [13CH3]NCCF 34a_100000724931_200025704644 [2,0,0,0,0,0|2,0,0]=4 1392 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [2,0,0,0,0,0|1,0,0]=3 1393 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [2,0,0,0,0,0|1,0,0]=3 1394 B4R0.2 [13CH3]OCCBr 34a_100000211926_200025704644 [2,0,0,0,0,0|1,1,0]=4 1395 B4R0.2 [13CH3]OCCN 34a_100000210304_200025704644 [2,0,0,0,0,0|1,1,0]=4 1396 B4R0.2 [13CH3]SCC#N 62a_100011215382_200025704644 [2,0,0,0,0,0|1,0,1]=4 1397 B4R0.2 [13CH3]SCC#N 62a_200025704644_100011215382 [2,0,0,0,0,0|1,0,1]=4 1398 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [2,0,0,0,0,0|0,0,0]=2 1399 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [2,0,0,0,0,0|0,0,0]=2 1400 B4R0.2 [13CH3]SCCF 62a_100011217306_200025704644 [2,0,0,0,0,0|1,0,0]=3 1401 B4R0.2 [13CH3]SCCF 62a_200025704644_100011217306 [2,0,0,0,0,0|1,0,0]=3 1402 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [2,0,0,0,0,0|0,0,0]=2 1403 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [2,0,0,0,0,0|0,0,0]=2 1404 B6R0.1 C#CC(=O)CCC 1458a_100000211873_100000210303 [1,1,0,0,0,0|1,0,0]=3 1405 B6R0.1 C#CC(=O)CCF 1458a_100000211873_100011217306 [1,1,0,0,0,0|2,0,0]=4 1406 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [1,1,0,0,0,0|1,1,0]=4 1407 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [1,1,0,0,0,0|0,0,2]=4 1408 B6R0.1 C=C(C#N)CSC 62a_200000210301_100000694840 [1,1,0,0,0,0|2,0,0]=4 1409 B6R0.1 C=C(C#N)CS[13CH3] 62a_200025704644_100000694840 [1,1,0,0,0,0|2,0,0]=4 1410 B6R0.1 C=CC(=O)CCC 1458a_100000185746_100000210303 [1,1,0,0,0,0|1,0,0]=3 1411 B6R0.1 C=CC(=O)CCF 1458a_100000185746_100011217306 [1,1,0,0,0,0|2,0,0]=4 1412 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [1,1,0,0,0,0|1,1,0]=4 1413 B6R0.1 C=CC(=O)NCC 240690a_100015525214_200121576911 [1,1,0,0,0,0|2,0,0]=4 1414 B6R0.1 C=CC(O)CSC 62a_100000730141_200000210301 [1,1,0,0,0,0|1,0,1]=4 1415 B6R0.1 C=CC(O)CSC 62a_200000210301_100000730141 [1,1,0,0,0,0|1,0,1]=4 1416 B6R0.1 C=CC(O)CS[13CH3] 62a_100000730141_200025704644 [1,1,0,0,0,0|1,0,1]=4 1417 B6R0.1 C=CC(O)CS[13CH3] 62a_200025704644_100000730141 [1,1,0,0,0,0|1,0,1]=4 1418 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [1,1,0,0,0,0|0,0,2]=4 1419 B6R0.1 CCC(=O)CCF 1458a_100000210414_100011217306 [1,1,0,0,0,0|2,0,0]=4 1420 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [1,1,0,0,0,0|1,1,0]=4 1421 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [1,1,0,0,0,0|1,1,0]=4 1422 B6R0.1 CCC(=O)CNC 7a_106832991635_100000747405 [1,1,0,0,0,0|2,0,0]=4 1423 B6R0.1 CCC(=O)COC 1458a_100000210968_100000210202 [1,1,0,0,0,0|1,1,0]=4 1424 B6R0.1 CCC(=O)COC 34a_100000725409_200000210301 [1,1,0,0,0,0|1,1,0]=4 1425 B6R0.1 CCC(=O)CO[13CH3] 34a_100000725409_200025704644 [1,1,0,0,0,0|1,1,0]=4 1426 B6R0.1 CCC(=O)CSC 1458a_100000184570_100000210202 [1,1,0,0,0,0|1,0,0]=3 1427 B6R0.1 CCC(=O)CSC 62a_100000747405_200000210301 [1,1,0,0,0,0|1,0,0]=3 1428 B6R0.1 CCC(=O)CSC 62a_200000210301_100000747405 [1,1,0,0,0,0|1,0,0]=3 1429 B6R0.1 CCC(=O)CS[13CH3] 62a_100000747405_200025704644 [1,1,0,0,0,0|1,0,0]=3 1430 B6R0.1 CCC(=O)CS[13CH3] 62a_200025704644_100000747405 [1,1,0,0,0,0|1,0,0]=3 1431 B6R0.1 CCC(O)CSC 62a_100011218378_200000210301 [1,1,0,0,0,0|1,0,1]=4 1432 B6R0.1 CCC(O)CSC 62a_200000210301_100011218378 [1,1,0,0,0,0|1,0,1]=4 1433 B6R0.1 CCC(O)CS[13CH3] 62a_100011218378_200025704644 [1,1,0,0,0,0|1,0,1]=4 1434 B6R0.1 CCC(O)CS[13CH3] 62a_200025704644_100011218378 [1,1,0,0,0,0|1,0,1]=4 1435 B6R0.1 CCCC(=O)CC 1458a_100000210414_100000210303 [1,1,0,0,0,0|1,0,0]=3 1436 B6R0.1 CCCC(=O)CC 1458a_100000211992_100000210202 [1,1,0,0,0,0|1,0,0]=3 1437 B6R0.1 CCCC(=O)CF 1458a_100000211992_100015361967 [1,1,0,0,0,0|1,0,0]=3 1438 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,1,0,0,0,0|0,0,0]=2 1439 B6R0.1 CCCC(=O)NC 11a_106832991635_100000211992 [1,1,0,0,0,0|1,0,0]=3 1440 B6R0.1 CCCC(=O)NC 1626a_100102657272_100000211992 [1,1,0,0,0,0|1,0,0]=3 1441 B6R0.1 CCCC(=O)NC 240690a_100102657272_100000211992 [1,1,0,0,0,0|1,0,0]=3 1442 B6R0.1 CCCC(=O)NC 527a_100102657272_100000211992 [1,1,0,0,0,0|1,0,0]=3 1443 B6R0.1 CCCC(C)OC 34a_100000764384_200000210301 [1,1,0,0,0,0|1,0,1]=4 1444 B6R0.1 CCCC(C)OC 34a_100138415774_100000766640 [1,1,0,0,0,0|1,0,1]=4 1445 B6R0.1 CCCC(C)OC 7a_100000764384_200000210301 [1,1,0,0,0,0|1,0,1]=4 1446 B6R0.1 CCCC(C)O[13CH3] 34a_100000764384_200025704644 [1,1,0,0,0,0|1,0,1]=4 1447 B6R0.1 CCCC(C)O[13CH3] 7a_100000764384_200025704644 [1,1,0,0,0,0|1,0,1]=4 1448 B6R0.1 CCNC(=O)CC 11a_100015525214_100000210414 [1,1,0,0,0,0|2,0,0]=4 1449 B6R0.1 CCNC(=O)CC 240690a_100015525214_100000210414 [1,1,0,0,0,0|2,0,0]=4 1450 B6R0.1 CCNC(=O)CC 527a_100015525214_100000210414 [1,1,0,0,0,0|2,0,0]=4 1451 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [1,1,0,0,0,0|1,0,0]=3 1452 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [1,1,0,0,0,0|1,0,0]=3 1453 B6R0.1 CCNC(=O)NC 2708a_100015525214_106832991635 [1,1,0,0,0,0|2,0,0]=4 1454 B6R0.1 CCNC(=O)NC 2708a_100102657272_100015525214 [1,1,0,0,0,0|2,0,0]=4 1455 B6R0.1 CCNC(=O)NC 273464a_100015525214_100102657272 [1,1,0,0,0,0|2,0,0]=4 1456 B6R0.1 CCNC(=O)NC 273464a_100102657272_100015525214 [1,1,0,0,0,0|2,0,0]=4 1457 B6R0.1 CCNC(=O)NC 512a_100015525214_100102657272 [1,1,0,0,0,0|2,0,0]=4 1458 B6R0.1 CCNC(=O)NC 512a_106832991638_100015525214 [1,1,0,0,0,0|2,0,0]=4 1459 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [1,1,0,0,0,0|1,1,0]=4 1460 B6R0.1 CNC(=O)CN[13CH3] 2230a_100000693194_200025704644 [1,1,0,0,0,0|2,0,0]=4 1461 B6R0.1 CNC(=O)COC 11a_106832991635_100000210968 [1,1,0,0,0,0|1,1,0]=4 1462 B6R0.1 CNC(=O)COC 1626a_100102657272_100000210968 [1,1,0,0,0,0|1,1,0]=4 1463 B6R0.1 CNC(=O)COC 240690a_100102657272_100000210968 [1,1,0,0,0,0|1,1,0]=4 1464 B6R0.1 CNC(=O)COC 34a_100000750040_200000210301 [1,1,0,0,0,0|1,1,0]=4 1465 B6R0.1 CNC(=O)COC 34a_100138415774_100000183359 [1,1,0,0,0,0|1,1,0]=4 1466 B6R0.1 CNC(=O)COC 527a_100102657272_100000210968 [1,1,0,0,0,0|1,1,0]=4 1467 B6R0.1 CNC(=O)CO[13CH3] 34a_100000750040_200025704644 [1,1,0,0,0,0|1,1,0]=4 1468 B6R0.1 CNC(=O)CSC 11a_106832991635_100000184570 [1,1,0,0,0,0|1,0,0]=3 1469 B6R0.1 CNC(=O)CSC 1626a_100102657272_100000184570 [1,1,0,0,0,0|1,0,0]=3 1470 B6R0.1 CNC(=O)CSC 240690a_100102657272_100000184570 [1,1,0,0,0,0|1,0,0]=3 1471 B6R0.1 CNC(=O)CSC 527a_100102657272_100000184570 [1,1,0,0,0,0|1,0,0]=3 1472 B6R0.1 CNC(=O)CSC 62a_100000183359_200000210301 [1,1,0,0,0,0|1,0,0]=3 1473 B6R0.1 CNC(=O)CSC 62a_200000210301_100000183359 [1,1,0,0,0,0|1,0,0]=3 1474 B6R0.1 CNC(=O)CS[13CH3] 62a_100000183359_200025704644 [1,1,0,0,0,0|1,0,0]=3 1475 B6R0.1 CNC(=O)CS[13CH3] 62a_200025704644_100000183359 [1,1,0,0,0,0|1,0,0]=3 1476 B6R0.1 CNCC(=O)NC 2230a_100000693194_200000210301 [1,1,0,0,0,0|2,0,0]=4 1477 B6R0.1 CNCC(=O)NC 2230a_106832991635_100000183359 [1,1,0,0,0,0|2,0,0]=4 1478 B6R0.1 CNCC(=O)NC 34a_100102657272_100000183359 [1,1,0,0,0,0|2,0,0]=4 1479 B6R0.1 CNCC(=O)NC 7a_106832991635_100000183359 [1,1,0,0,0,0|2,0,0]=4 1480 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [1,1,0,0,0,0|1,0,0]=3 1481 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [1,1,0,0,0,0|1,0,0]=3 1482 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [1,1,0,0,0,0|1,0,0]=3 1483 B6R0.1 CNNC(=O)CO 22a_100016993582_100000210174 [1,1,0,0,0,0|2,0,0]=4 1484 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [1,1,0,0,0,0|0,0,0]=2 1485 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [1,1,0,0,0,0|0,0,0]=2 1486 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [1,1,0,0,0,0|0,0,0]=2 1487 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [1,1,0,0,0,0|0,0,0]=2 1488 B6R0.1 COCC(=O)CF 1458a_100000210968_100015361967 [1,1,0,0,0,0|1,1,0]=4 1489 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [1,1,0,0,0,0|0,1,0]=3 1490 B6R0.1 CSCC(=O)CF 1458a_100000184570_100015361967 [1,1,0,0,0,0|1,0,0]=3 1491 B6R0.1 CSCC(O)CO 62a_100011219619_200000210301 [1,1,0,0,0,0|0,0,2]=4 1492 B6R0.1 CSCC(O)CO 62a_200000210301_100011219619 [1,1,0,0,0,0|0,0,2]=4 1493 B6R0.1 CSC[C@@H](C)CO 62a_100000059175_200000210301 [1,1,0,0,0,0|1,0,1]=4 1494 B6R0.1 CSC[C@@H](C)CO 62a_200000210301_100000059175 [1,1,0,0,0,0|1,0,1]=4 1495 B6R0.1 CSC[C@@H](O)CF 62a_100015614560_200000210301 [1,1,0,0,0,0|1,0,1]=4 1496 B6R0.1 CSC[C@@H](O)CF 62a_200000210301_100015614560 [1,1,0,0,0,0|1,0,1]=4 1497 B6R0.1 CSC[C@@H](O)CO 62a_100009815848_200000210301 [1,1,0,0,0,0|0,0,2]=4 1498 B6R0.1 CSC[C@@H](O)CO 62a_200000210301_100009815848 [1,1,0,0,0,0|0,0,2]=4 1499 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_100000059175_200025704644 [1,1,0,0,0,0|1,0,1]=4 1500 B6R0.1 C[C@@H](CO)CS[13CH3] 62a_200025704644_100000059175 [1,1,0,0,0,0|1,0,1]=4 1501 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [1,1,0,0,0,0|1,0,1]=4 1502 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [1,1,0,0,0,0|1,1,0]=4 1503 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,1,0,0,0,0|1,0,0]=3 1504 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,1,0,0,0,0|0,1,0]=3 1505 B6R0.1 [13CH3]SCC(O)CO 62a_100011219619_200025704644 [1,1,0,0,0,0|0,0,2]=4 1506 B6R0.1 [13CH3]SCC(O)CO 62a_200025704644_100011219619 [1,1,0,0,0,0|0,0,2]=4 1507 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_100015614560_200025704644 [1,1,0,0,0,0|1,0,1]=4 1508 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_200025704644_100015614560 [1,1,0,0,0,0|1,0,1]=4 1509 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_100009815848_200025704644 [1,1,0,0,0,0|0,0,2]=4 1510 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_200025704644_100009815848 [1,1,0,0,0,0|0,0,2]=4 1511 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [1,1,0,0,0,0|1,0,1]=4 1512 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [1,1,0,0,0,0|1,0,1]=4 1513 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [1,1,0,0,0,0|1,0,1]=4 1514 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [1,1,0,0,0,0|0,0,2]=4 1515 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [1,1,0,0,0,0|1,0,0]=3 1516 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [1,1,0,0,0,0|1,0,0]=3 1517 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [1,1,0,0,0,0|1,0,0]=3 1518 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [1,1,0,0,0,0|2,0,0]=4 1519 B6R0.2 CC(=O)CN(C)C 1458a_100000750896_200000210301 [1,1,0,0,0,0|2,0,0]=4 1520 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [1,1,0,0,0,0|1,0,0]=3 1521 B6R0.2 CC(=O)C[S+](C)C 1458a_200159257847_200000210301 [1,1,0,0,0,0|1,0,1]=4 1522 B6R0.2 CC(=O)NC(C)C 11a_100138425928_100015343762 [1,1,0,0,0,0|2,0,0]=4 1523 B6R0.2 CC(=O)NC(C)C 1626a_100138425928_100015343762 [1,1,0,0,0,0|2,0,0]=4 1524 B6R0.2 CC(=O)NC(C)C 240690a_100138425928_100015343762 [1,1,0,0,0,0|2,0,0]=4 1525 B6R0.2 CC(=O)NC(C)C 527a_100138425928_100103153847 [1,1,0,0,0,0|2,0,0]=4 1526 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [1,1,0,0,0,0|1,0,0]=3 1527 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [1,1,0,0,0,0|2,0,0]=4 1528 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [1,1,0,0,0,0|2,0,0]=4 1529 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [1,1,0,0,0,0|2,0,0]=4 1530 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [1,1,0,0,0,0|1,0,0]=3 1531 B6R0.2 CN(C)CC(=O)[13CH3] 1458a_100000750896_200025704644 [1,1,0,0,0,0|2,0,0]=4 1532 B6R0.2 CN(C)CC(=O)[O-] 269982a_100102631434_100020667443 [1,1,0,0,0,0|1,0,1]=4 1533 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [1,1,0,0,0,0|2,0,0]=4 1534 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [1,1,0,0,0,0|1,0,0]=3 1535 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [1,1,0,0,0,0|1,0,0]=3 1536 B6R0.2 C[S+](C)CC(=O)[13CH3] 1458a_200159257847_200025704644 [1,1,0,0,0,0|1,0,1]=4 1537 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [1,1,0,0,0,0|1,0,1]=4 1538 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [1,1,0,0,0,0|1,1,0]=4 1539 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [1,1,0,0,0,0|1,0,0]=3 1540 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [1,1,0,0,0,0|1,0,0]=3 1541 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [1,1,0,0,0,0|1,1,0]=4 1542 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [1,1,0,0,0,0|1,0,0]=3 1543 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [1,1,0,0,0,0|1,0,0]=3 1544 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [1,1,0,0,0,0|1,0,0]=3 1545 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [1,1,0,0,0,0|1,0,0]=3 1546 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [1,1,0,0,0,0|1,0,0]=3 1547 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [1,1,0,0,0,0|1,0,0]=3 1548 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [1,1,0,0,0,0|1,0,0]=3 1549 B6R0.3 CCN(C)C(=O)C 11a_100000225621_100015343762 [1,1,0,0,0,0|2,0,0]=4 1550 B6R0.3 CCN(C)C(=O)C 1626a_100000225621_100015343762 [1,1,0,0,0,0|2,0,0]=4 1551 B6R0.3 CCN(C)C(=O)C 240690a_100000225621_100015343762 [1,1,0,0,0,0|2,0,0]=4 1552 B6R0.3 CCN(C)C(=O)C 527a_100000225621_100103153847 [1,1,0,0,0,0|2,0,0]=4 1553 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [1,1,0,0,0,0|2,0,0]=4 1554 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [1,1,0,0,0,0|2,0,0]=4 1555 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [1,1,0,0,0,0|2,0,0]=4 1556 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [1,1,0,0,0,0|2,0,0]=4 1557 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [1,1,0,0,0,0|2,0,0]=4 1558 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [1,1,0,0,0,0|2,0,0]=4 1559 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [1,1,0,0,0,0|2,0,0]=4 1560 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [1,1,0,0,0,0|2,0,0]=4 1561 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [1,1,0,0,0,0|1,0,1]=4 1562 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [1,1,0,0,0,0|1,0,0]=3 1563 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [1,1,0,0,0,0|2,0,0]=4 1564 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [1,1,0,0,0,0|2,0,0]=4 1565 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [1,1,0,0,0,0|1,1,0]=4 1566 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [1,1,0,0,0,0|1,1,0]=4 1567 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [1,1,0,0,0,0|1,1,0]=4 1568 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [1,1,0,0,0,0|1,1,0]=4 1569 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [1,1,0,0,0,0|1,1,0]=4 1570 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [1,1,0,0,0,0|0,1,1]=4 1571 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [1,1,0,0,0,0|0,1,1]=4 1572 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [1,1,0,0,0,0|1,1,0]=4 1573 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [1,1,0,0,0,0|1,1,0]=4 1574 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [1,1,0,0,0,0|1,0,0]=3 1575 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [1,1,0,0,0,0|1,0,0]=3 1576 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [1,1,0,0,0,0|1,0,0]=3 1577 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [1,1,0,0,0,0|1,0,0]=3 1578 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [1,1,0,0,0,0|1,0,0]=3 1579 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [1,1,0,0,0,0|1,0,0]=3 1580 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [1,1,0,0,0,0|1,0,0]=3 1581 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [1,1,0,0,0,0|1,0,0]=3 1582 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [1,1,0,0,0,0|0,0,1]=3 1583 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [1,1,0,0,0,0|0,0,1]=3 1584 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [1,1,0,0,0,0|2,0,0]=4 1585 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [1,1,0,0,0,0|2,0,0]=4 1586 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [1,1,0,0,0,0|1,1,0]=4 1587 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [1,1,0,0,0,0|1,1,0]=4 1588 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [1,1,0,0,0,0|1,0,0]=3 1589 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [1,1,0,0,0,0|0,1,1]=4 1590 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [1,1,0,0,0,0|1,1,0]=4 1591 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [1,1,0,0,0,0|1,0,0]=3 1592 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [1,1,0,0,0,0|1,0,0]=3 1593 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [1,1,0,0,0,0|0,0,1]=3 1594 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [1,1,0,0,0,0|0,0,1]=3 1595 B6R0.5 CC(C)(O)CS[13CH3] 62a_100000764493_200025704644 [1,1,0,0,0,0|1,0,1]=4 1596 B6R0.5 CC(C)(O)CS[13CH3] 62a_200025704644_100000764493 [1,1,0,0,0,0|1,0,1]=4 1597 B6R0.5 CSCC(C)(C)O 62a_100000764493_200000210301 [1,1,0,0,0,0|1,0,1]=4 1598 B6R0.5 CSCC(C)(C)O 62a_200000210301_100000764493 [1,1,0,0,0,0|1,0,1]=4 1599 B6R0.5 CSCS(=O)(=O)N 62a_100000741382_200000210301 [1,1,0,0,0,0|1,0,1]=4 1600 B6R0.5 CSCS(=O)(=O)N 62a_200000210301_100000741382 [1,1,0,0,0,0|1,0,1]=4 1601 B6R0.5 CSCS(=O)(=O)[O-] 62a_100009817235_200000210301 [1,1,0,0,0,0|1,0,1]=4 1602 B6R0.5 CSCS(=O)(=O)[O-] 62a_200000210301_100009817235 [1,1,0,0,0,0|1,0,1]=4 1603 B6R0.5 [13CH3]SCS(=O)(=O)N 62a_100000741382_200025704644 [1,1,0,0,0,0|1,0,1]=4 1604 B6R0.5 [13CH3]SCS(=O)(=O)N 62a_200025704644_100000741382 [1,1,0,0,0,0|1,0,1]=4 1605 B6R0.5 [13CH3]SCS(=O)(=O)[O-] 62a_100009817235_200025704644 [1,1,0,0,0,0|1,0,1]=4 1606 B6R0.5 [13CH3]SCS(=O)(=O)[O-] 62a_200025704644_100009817235 [1,1,0,0,0,0|1,0,1]=4 1607 B6R0.6 C#CCCCSC 62a_100011215417_200000210301 [1,1,0,0,0,0|1,0,1]=4 1608 B6R0.6 C#CCCCSC 62a_200000210301_100011215417 [1,1,0,0,0,0|1,0,1]=4 1609 B6R0.6 C#CCCCS[13CH3] 62a_100011215417_200025704644 [1,1,0,0,0,0|1,0,1]=4 1610 B6R0.6 C#CCCCS[13CH3] 62a_200025704644_100011215417 [1,1,0,0,0,0|1,0,1]=4 1611 B6R0.6 C#CCCSCC 62a_100000210202_100000688953 [1,1,0,0,0,0|1,0,1]=4 1612 B6R0.6 C#CCCSCC 62a_100000688953_100000210202 [1,1,0,0,0,0|1,0,1]=4 1613 B6R0.6 C#CCCSCF 62a_100000688953_100015361967 [1,1,0,0,0,0|1,0,1]=4 1614 B6R0.6 C#CCCSCF 62a_100015361967_100000688953 [1,1,0,0,0,0|1,0,1]=4 1615 B6R0.6 C#CCNCC=O 34a_100000212058_200009817547 [1,1,0,0,0,0|1,0,1]=4 1616 B6R0.6 C#CCNCSC 34a_100000212058_100011218213 [1,1,0,0,0,0|1,0,1]=4 1617 B6R0.6 C#CCOCC=O 34a_100000210247_200009817547 [1,1,0,0,0,0|1,0,1]=4 1618 B6R0.6 C#CCOCSC 34a_100000210247_100011218213 [1,1,0,0,0,0|1,0,1]=4 1619 B6R0.6 C#CCSCC=O 62a_100000038162_200015260668 [1,1,0,0,0,0|1,0,1]=4 1620 B6R0.6 C#CCSCSC 62a_100000038162_100011218213 [1,1,0,0,0,0|1,0,1]=4 1621 B6R0.6 C/C=C/CCOC 34a_100016278192_200000210301 [1,1,0,0,0,0|1,1,0]=4 1622 B6R0.6 C/C=C/CCO[13CH3] 34a_100016278192_200025704644 [1,1,0,0,0,0|1,1,0]=4 1623 B6R0.6 C/C=C/CSCC 62a_100000210202_100102629194 [1,1,0,0,0,0|1,0,1]=4 1624 B6R0.6 C/C=C/CSCC 62a_100102629194_100000210202 [1,1,0,0,0,0|1,0,1]=4 1625 B6R0.6 C/C=C/CSCF 62a_100015361967_100102629194 [1,1,0,0,0,0|1,0,1]=4 1626 B6R0.6 C/C=C/CSCF 62a_100102629194_100015361967 [1,1,0,0,0,0|1,0,1]=4 1627 B6R0.6 C=CCCCNC 2230a_100000700776_200000210301 [1,1,0,0,0,0|2,0,0]=4 1628 B6R0.6 C=CCCCNC 2230a_106832991635_100011713584 [1,1,0,0,0,0|2,0,0]=4 1629 B6R0.6 C=CCCCNC 34a_100000700776_200000210301 [1,1,0,0,0,0|2,0,0]=4 1630 B6R0.6 C=CCCCNC 34a_100102657272_100000757094 [1,1,0,0,0,0|2,0,0]=4 1631 B6R0.6 C=CCCCNC 7a_106832991635_100000757094 [1,1,0,0,0,0|2,0,0]=4 1632 B6R0.6 C=CCCCN[13CH3] 2230a_100000700776_200025704644 [1,1,0,0,0,0|2,0,0]=4 1633 B6R0.6 C=CCCCN[13CH3] 34a_100000700776_200025704644 [1,1,0,0,0,0|2,0,0]=4 1634 B6R0.6 C=CCCCOC 34a_100000758997_200000210301 [1,1,0,0,0,0|1,1,0]=4 1635 B6R0.6 C=CCCCOC 34a_100138415774_100000757094 [1,1,0,0,0,0|1,1,0]=4 1636 B6R0.6 C=CCCCOC 7a_100000758997_200000210301 [1,1,0,0,0,0|1,1,0]=4 1637 B6R0.6 C=CCCCO[13CH3] 34a_100000758997_200025704644 [1,1,0,0,0,0|1,1,0]=4 1638 B6R0.6 C=CCCCO[13CH3] 7a_100000758997_200025704644 [1,1,0,0,0,0|1,1,0]=4 1639 B6R0.6 C=CCCCSC 62a_100011713584_200000210301 [1,1,0,0,0,0|1,0,0]=3 1640 B6R0.6 C=CCCCSC 62a_200000210301_100000757094 [1,1,0,0,0,0|1,0,0]=3 1641 B6R0.6 C=CCCCS[13CH3] 62a_100011713584_200025704644 [1,1,0,0,0,0|1,0,0]=3 1642 B6R0.6 C=CCCCS[13CH3] 62a_200025704644_100000757094 [1,1,0,0,0,0|1,0,0]=3 1643 B6R0.6 C=CCCNCC 2230a_100015191253_100000210202 [1,1,0,0,0,0|2,0,0]=4 1644 B6R0.6 C=CCCNCC 2230a_100015525214_100000754431 [1,1,0,0,0,0|2,0,0]=4 1645 B6R0.6 C=CCCOCC 34a_100011205117_100000210202 [1,1,0,0,0,0|1,1,0]=4 1646 B6R0.6 C=CCCOCC 34a_100121572206_100000754431 [1,1,0,0,0,0|1,1,0]=4 1647 B6R0.6 C=CCCOCF 34a_100011205117_100015361967 [1,1,0,0,0,0|1,1,0]=4 1648 B6R0.6 C=CCCSCC 62a_100000210202_100000754431 [1,1,0,0,0,0|1,0,0]=3 1649 B6R0.6 C=CCCSCC 62a_100000754431_100000210202 [1,1,0,0,0,0|1,0,0]=3 1650 B6R0.6 C=CCCSCF 62a_100000754431_100015361967 [1,1,0,0,0,0|1,0,0]=3 1651 B6R0.6 C=CCCSCF 62a_100015361967_100000754431 [1,1,0,0,0,0|1,0,0]=3 1652 B6R0.6 C=CCNCC=O 2230a_100020586998_200015260668 [1,1,0,0,0,0|1,0,1]=4 1653 B6R0.6 C=CCNCCC 2230a_100020586998_100000210303 [1,1,0,0,0,0|2,0,0]=4 1654 B6R0.6 C=CCNCOC 2230a_100020586998_100000766300 [1,1,0,0,0,0|1,1,0]=4 1655 B6R0.6 C=CCNCSC 2230a_100020586998_100011218213 [1,1,0,0,0,0|1,0,0]=3 1656 B6R0.6 C=CCOCC=O 34a_200000210373_200009817547 [1,1,0,0,0,0|1,0,1]=4 1657 B6R0.6 C=CCOCCC 34a_100000210258_100015514636 [1,1,0,0,0,0|2,0,0]=4 1658 B6R0.6 C=CCOCCC 34a_200000210373_100000210303 [1,1,0,0,0,0|2,0,0]=4 1659 B6R0.6 C=CCOCSC 34a_200000210373_100011218213 [1,1,0,0,0,0|1,0,0]=3 1660 B6R0.6 C=CCSCC=O 62a_100000210623_200015260668 [1,1,0,0,0,0|1,0,1]=4 1661 B6R0.6 C=CCSCC=O 62a_200015260668_100000210623 [1,1,0,0,0,0|1,0,1]=4 1662 B6R0.6 C=CCSCCC 62a_100000210303_100000210623 [1,1,0,0,0,0|2,0,0]=4 1663 B6R0.6 C=CCSCCC 62a_100000210623_100000210303 [1,1,0,0,0,0|2,0,0]=4 1664 B6R0.6 C=CCSCOC 62a_100000210623_100000766300 [1,1,0,0,0,0|1,1,0]=4 1665 B6R0.6 C=CCSCOC 62a_100000766300_100000210623 [1,1,0,0,0,0|1,1,0]=4 1666 B6R0.6 C=CCSCSC 62a_100000210623_100011218213 [1,1,0,0,0,0|1,0,0]=3 1667 B6R0.6 C=CCSCSC 62a_100011218213_100000210623 [1,1,0,0,0,0|1,0,0]=3 1668 B6R0.6 C=COCCNC 2230a_106832991635_100000039644 [1,1,0,0,0,0|2,0,0]=4 1669 B6R0.6 C=COCCNC 34a_100102657272_100000039644 [1,1,0,0,0,0|2,0,0]=4 1670 B6R0.6 C=COCCNC 7a_106832991635_100000039644 [1,1,0,0,0,0|2,0,0]=4 1671 B6R0.6 C=COCCOC 34a_100000033082_200000210301 [1,1,0,0,0,0|1,1,0]=4 1672 B6R0.6 C=COCCOC 34a_100138415774_100000039644 [1,1,0,0,0,0|1,1,0]=4 1673 B6R0.6 C=COCCO[13CH3] 34a_100000033082_200025704644 [1,1,0,0,0,0|1,1,0]=4 1674 B6R0.6 C=COCCSC 62a_100000039644_200000210301 [1,1,0,0,0,0|1,0,0]=3 1675 B6R0.6 C=COCCSC 62a_200000210301_100000039644 [1,1,0,0,0,0|1,0,0]=3 1676 B6R0.6 C=COCCS[13CH3] 62a_100000039644_200025704644 [1,1,0,0,0,0|1,0,0]=3 1677 B6R0.6 C=COCCS[13CH3] 62a_200025704644_100000039644 [1,1,0,0,0,0|1,0,0]=3 1678 B6R0.6 CC/C=C\CSC 62a_100103147603_200000210301 [1,1,0,0,0,0|1,0,1]=4 1679 B6R0.6 CC/C=C\CSC 62a_200000210301_100103147603 [1,1,0,0,0,0|1,0,1]=4 1680 B6R0.6 CC/C=C\CS[13CH3] 62a_100103147603_200025704644 [1,1,0,0,0,0|1,0,1]=4 1681 B6R0.6 CC/C=C\CS[13CH3] 62a_200025704644_100103147603 [1,1,0,0,0,0|1,0,1]=4 1682 B6R0.6 CC=CCSCC 62a_100000070051_100000210202 [1,1,0,0,0,0|1,0,1]=4 1683 B6R0.6 CC=CCSCC 62a_100000210202_100000070051 [1,1,0,0,0,0|1,0,1]=4 1684 B6R0.6 CC=CCSCF 62a_100000070051_100015361967 [1,1,0,0,0,0|1,0,1]=4 1685 B6R0.6 CC=CCSCF 62a_100015361967_100000070051 [1,1,0,0,0,0|1,0,1]=4 1686 B6R0.6 CCCCCOC 34a_100000210253_200000210301 [1,1,0,0,0,0|1,0,1]=4 1687 B6R0.6 CCCCCOC 34a_100138415774_100000718602 [1,1,0,0,0,0|1,0,1]=4 1688 B6R0.6 CCCCCOC 7a_100000210253_200000210301 [1,1,0,0,0,0|1,0,1]=4 1689 B6R0.6 CCCCCO[13CH3] 34a_100000210253_200025704644 [1,1,0,0,0,0|1,0,1]=4 1690 B6R0.6 CCCCCO[13CH3] 7a_100000210253_200025704644 [1,1,0,0,0,0|1,0,1]=4 1691 B6R0.6 CCCCCSC 62a_100000210326_200000210301 [1,1,0,0,0,0|1,0,1]=4 1692 B6R0.6 CCCCCSC 62a_200000210301_100000210326 [1,1,0,0,0,0|1,0,1]=4 1693 B6R0.6 CCCCCS[13CH3] 62a_100000210326_200025704644 [1,1,0,0,0,0|1,0,1]=4 1694 B6R0.6 CCCCCS[13CH3] 62a_200025704644_100000210326 [1,1,0,0,0,0|1,0,1]=4 1695 B6R0.6 CCCCSCC 62a_100000210202_100000210210 [1,1,0,0,0,0|1,0,1]=4 1696 B6R0.6 CCCCSCC 62a_100000210211_100000210202 [1,1,0,0,0,0|1,0,1]=4 1697 B6R0.6 CCCCSCF 62a_100000210211_100015361967 [1,1,0,0,0,0|1,0,1]=4 1698 B6R0.6 CCCCSCF 62a_100015361967_100000210210 [1,1,0,0,0,0|1,0,1]=4 1699 B6R0.6 CCCNCCO 2230a_100016997473_100000210303 [1,1,0,0,0,0|1,0,1]=4 1700 B6R0.6 CCCNCCO 34a_100016990907_100000210303 [1,1,0,0,0,0|1,0,1]=4 1701 B6R0.6 CCCOCC=O 34a_100000210258_200009817547 [1,1,0,0,0,0|1,0,0]=3 1702 B6R0.6 CCCOCCO 34a_100000210258_100000211926 [1,1,0,0,0,0|1,0,1]=4 1703 B6R0.6 CCCOCSC 34a_100000210258_100011218213 [1,1,0,0,0,0|1,0,1]=4 1704 B6R0.6 CCCSCC=O 62a_100000210303_200015260668 [1,1,0,0,0,0|1,0,0]=3 1705 B6R0.6 CCCSCC=O 62a_200015260668_100000210303 [1,1,0,0,0,0|1,0,0]=3 1706 B6R0.6 CCCSCCO 62a_100000210303_100000211926 [1,1,0,0,0,0|1,0,1]=4 1707 B6R0.6 CCCSCCO 62a_100000211926_100000210303 [1,1,0,0,0,0|1,0,1]=4 1708 B6R0.6 CCCSCSC 62a_100000210303_100011218213 [1,1,0,0,0,0|1,0,1]=4 1709 B6R0.6 CCCSCSC 62a_100011218213_100000210303 [1,1,0,0,0,0|1,0,1]=4 1710 B6R0.6 CCNCCCO 2230a_100015525214_100000230001 [1,1,0,0,0,0|1,0,1]=4 1711 B6R0.6 CCNCCSC 2230a_100015525214_100000751147 [1,1,0,0,0,0|1,0,1]=4 1712 B6R0.6 CCNCCSC 2230a_100020590264_100000210202 [1,1,0,0,0,0|1,0,1]=4 1713 B6R0.6 CCOCCCO 34a_100121572206_100000230001 [1,1,0,0,0,0|0,1,1]=4 1714 B6R0.6 CCOCCSC 34a_100000230434_100000210202 [1,1,0,0,0,0|1,0,1]=4 1715 B6R0.6 CCOCCSC 34a_100121572206_100000212216 [1,1,0,0,0,0|1,0,1]=4 1716 B6R0.6 CCOCCSC 62a_100000210147_200000210301 [1,1,0,0,0,0|1,0,1]=4 1717 B6R0.6 CCOCCSC 62a_200000210301_100011215890 [1,1,0,0,0,0|1,0,1]=4 1718 B6R0.6 CCOCCSC 7a_100000230434_100000210202 [1,1,0,0,0,0|1,0,1]=4 1719 B6R0.6 CCOCCS[13CH3] 62a_100000210147_200025704644 [1,1,0,0,0,0|1,0,1]=4 1720 B6R0.6 CCOCCS[13CH3] 62a_200025704644_100011215890 [1,1,0,0,0,0|1,0,1]=4 1721 B6R0.6 CCSCCC#N 62a_100000210202_100011215226 [1,1,0,0,0,0|1,0,1]=4 1722 B6R0.6 CCSCCC#N 62a_100011215226_100000210202 [1,1,0,0,0,0|1,0,1]=4 1723 B6R0.6 CCSCCCF 62a_100000210202_100011934791 [1,1,0,0,0,0|1,0,1]=4 1724 B6R0.6 CCSCCCF 62a_100011934791_100000210202 [1,1,0,0,0,0|1,0,1]=4 1725 B6R0.6 CCSCCCO 62a_100000210202_100011215043 [1,1,0,0,0,0|0,0,1]=3 1726 B6R0.6 CCSCCCO 62a_100011215043_100000210202 [1,1,0,0,0,0|0,0,1]=3 1727 B6R0.6 CCSCCNC 2230a_100000106463_200000210301 [1,1,0,0,0,0|2,0,0]=4 1728 B6R0.6 CCSCCNC 2230a_106832991635_100000757381 [1,1,0,0,0,0|2,0,0]=4 1729 B6R0.6 CCSCCNC 34a_100102657272_100000757381 [1,1,0,0,0,0|2,0,0]=4 1730 B6R0.6 CCSCCNC 7a_106832991635_100000757381 [1,1,0,0,0,0|2,0,0]=4 1731 B6R0.6 CCSCCN[13CH3] 2230a_100000106463_200025704644 [1,1,0,0,0,0|2,0,0]=4 1732 B6R0.6 CCSCCOC 34a_100000212035_200000210301 [1,1,0,0,0,0|2,0,0]=4 1733 B6R0.6 CCSCCOC 34a_100138415774_100000757381 [1,1,0,0,0,0|2,0,0]=4 1734 B6R0.6 CCSCCOC 62a_100000210202_100000233755 [1,1,0,0,0,0|2,0,0]=4 1735 B6R0.6 CCSCCOC 62a_100000233755_100000210202 [1,1,0,0,0,0|2,0,0]=4 1736 B6R0.6 CCSCCOC 7a_100000212035_200000210301 [1,1,0,0,0,0|2,0,0]=4 1737 B6R0.6 CCSCCO[13CH3] 34a_100000212035_200025704644 [1,1,0,0,0,0|2,0,0]=4 1738 B6R0.6 CCSCCO[13CH3] 7a_100000212035_200025704644 [1,1,0,0,0,0|2,0,0]=4 1739 B6R0.6 CCSCCSC 62a_100000210202_100000751147 [1,1,0,0,0,0|1,0,1]=4 1740 B6R0.6 CCSCCSC 62a_100000212216_100000210202 [1,1,0,0,0,0|1,0,1]=4 1741 B6R0.6 CCSCCSC 62a_100000757381_200000210301 [1,1,0,0,0,0|1,0,1]=4 1742 B6R0.6 CCSCCSC 62a_200000210301_100000757381 [1,1,0,0,0,0|1,0,1]=4 1743 B6R0.6 CCSCCS[13CH3] 62a_100000757381_200025704644 [1,1,0,0,0,0|1,0,1]=4 1744 B6R0.6 CCSCCS[13CH3] 62a_200025704644_100000757381 [1,1,0,0,0,0|1,0,1]=4 1745 B6R0.6 CNCCCC=O 2230a_106832991635_200011292268 [1,1,0,0,0,0|1,0,0]=3 1746 B6R0.6 CNCCCC=O 7a_106832991635_200011292268 [1,1,0,0,0,0|1,0,0]=3 1747 B6R0.6 CNCCCCO 2230a_100000750430_200000210301 [1,1,0,0,0,0|1,0,1]=4 1748 B6R0.6 CNCCCCO 2230a_106832991635_100000210776 [1,1,0,0,0,0|1,0,1]=4 1749 B6R0.6 CNCCCCO 34a_100000750430_200000210301 [1,1,0,0,0,0|1,0,1]=4 1750 B6R0.6 CNCCCCO 34a_100102657272_100011216708 [1,1,0,0,0,0|1,0,1]=4 1751 B6R0.6 CNCCCCO 7a_106832991635_100000210776 [1,1,0,0,0,0|1,0,1]=4 1752 B6R0.6 CNCCCOC 2230a_106832991635_100000740836 [1,1,0,0,0,0|1,0,1]=4 1753 B6R0.6 CNCCCOC 34a_100000213112_200000210301 [1,1,0,0,0,0|1,0,1]=4 1754 B6R0.6 CNCCCOC 34a_100102657272_100000740836 [1,1,0,0,0,0|1,0,1]=4 1755 B6R0.6 CNCCCOC 34a_100150723488_200000210301 [1,1,0,0,0,0|1,0,1]=4 1756 B6R0.6 CNCCCOC 7a_106832991635_100000740836 [1,1,0,0,0,0|1,0,1]=4 1757 B6R0.6 CNCCCO[13CH3] 34a_100000213112_200025704644 [1,1,0,0,0,0|1,0,1]=4 1758 B6R0.6 CNCCCSC 2230a_100000749238_200000210301 [1,1,0,0,0,0|1,0,1]=4 1759 B6R0.6 COCCCCO 34a_100138415774_100011216708 [1,1,0,0,0,0|0,1,1]=4 1760 B6R0.6 COCCCN[13CH3] 34a_100150723488_200025704644 [1,1,0,0,0,0|1,0,1]=4 1761 B6R0.6 COCCCOC 34a_100000740835_200000210301 [1,1,0,0,0,0|0,1,1]=4 1762 B6R0.6 COCCCOC 34a_100138415774_100000740836 [1,1,0,0,0,0|0,1,1]=4 1763 B6R0.6 COCCCO[13CH3] 34a_100000740835_200025704644 [1,1,0,0,0,0|0,1,1]=4 1764 B6R0.6 COCCCSC 34a_100000690336_200000210301 [1,1,0,0,0,0|0,0,1]=3 1765 B6R0.6 COCCCSC 62a_100000709357_200000210301 [1,1,0,0,0,0|0,0,1]=3 1766 B6R0.6 COCCCSC 62a_200000210301_100000709357 [1,1,0,0,0,0|0,0,1]=3 1767 B6R0.6 COCCCSC 7a_100000690336_200000210301 [1,1,0,0,0,0|0,0,1]=3 1768 B6R0.6 COCCCS[13CH3] 62a_100000709357_200025704644 [1,1,0,0,0,0|0,0,1]=3 1769 B6R0.6 COCCCS[13CH3] 62a_200025704644_100000709357 [1,1,0,0,0,0|0,0,1]=3 1770 B6R0.6 COCCSCF 62a_100000233755_100015361967 [1,1,0,0,0,0|2,0,0]=4 1771 B6R0.6 COCCSCF 62a_100015361967_100000233755 [1,1,0,0,0,0|2,0,0]=4 1772 B6R0.6 COCNCCO 2230a_100016997473_100000766300 [1,1,0,0,0,0|0,1,1]=4 1773 B6R0.6 COCSCC=O 62a_100000766300_200015260668 [1,1,0,0,0,0|0,1,0]=3 1774 B6R0.6 COCSCC=O 62a_200015260668_100000766300 [1,1,0,0,0,0|0,1,0]=3 1775 B6R0.6 COCSCCO 62a_100000211926_100000766300 [1,1,0,0,0,0|0,1,1]=4 1776 B6R0.6 COCSCCO 62a_100000766300_100000211926 [1,1,0,0,0,0|0,1,1]=4 1777 B6R0.6 COCSCSC 62a_100000766300_100011218213 [1,1,0,0,0,0|1,0,1]=4 1778 B6R0.6 COCSCSC 62a_100011218213_100000766300 [1,1,0,0,0,0|1,0,1]=4 1779 B6R0.6 CSCC#CCO 62a_200000047223_200000210301 [1,1,0,0,0,0|0,0,2]=4 1780 B6R0.6 CSCC#CCO 62a_200000210301_200000047223 [1,1,0,0,0,0|0,0,2]=4 1781 B6R0.6 CSCCCC#N 62a_100000687738_200000210301 [1,1,0,0,0,0|1,0,1]=4 1782 B6R0.6 CSCCCC#N 62a_200000210301_100000687738 [1,1,0,0,0,0|1,0,1]=4 1783 B6R0.6 CSCCCC=O 62a_200000210301_200011292268 [1,1,0,0,0,0|0,0,0]=2 1784 B6R0.6 CSCCCC=O 62a_200011292268_200000210301 [1,1,0,0,0,0|0,0,0]=2 1785 B6R0.6 CSCCCCF 62a_100000729493_200000210301 [1,1,0,0,0,0|1,0,1]=4 1786 B6R0.6 CSCCCCF 62a_200000210301_100000729493 [1,1,0,0,0,0|1,0,1]=4 1787 B6R0.6 CSCCCCO 62a_100000210776_200000210301 [1,1,0,0,0,0|0,0,1]=3 1788 B6R0.6 CSCCCCO 62a_200000210301_100000210776 [1,1,0,0,0,0|0,0,1]=3 1789 B6R0.6 CSCCCN[13CH3] 2230a_100000749238_200025704644 [1,1,0,0,0,0|1,0,1]=4 1790 B6R0.6 CSCCCO[13CH3] 34a_100000690336_200025704644 [1,1,0,0,0,0|0,0,1]=3 1791 B6R0.6 CSCCCO[13CH3] 7a_100000690336_200025704644 [1,1,0,0,0,0|0,0,1]=3 1792 B6R0.6 CSCCOCF 34a_100000230434_100015361967 [1,1,0,0,0,0|1,0,1]=4 1793 B6R0.6 CSCCOCF 7a_100000230434_100015361967 [1,1,0,0,0,0|1,0,1]=4 1794 B6R0.6 CSCCSC#N 62a_100000034367_200000210301 [1,1,0,0,0,0|1,0,1]=4 1795 B6R0.6 CSCCSC#N 62a_200000210301_100000034367 [1,1,0,0,0,0|1,0,1]=4 1796 B6R0.6 CSCCSCF 62a_100000212216_100015361967 [1,1,0,0,0,0|1,0,1]=4 1797 B6R0.6 CSCCSCF 62a_100015361967_100000751147 [1,1,0,0,0,0|1,0,1]=4 1798 B6R0.6 CSCNCCF 34a_100000724931_100011218213 [1,1,0,0,0,0|1,0,1]=4 1799 B6R0.6 CSCNCCO 2230a_100016997473_100011218213 [1,1,0,0,0,0|0,0,1]=3 1800 B6R0.6 CSCNCCO 34a_100016990907_100011218213 [1,1,0,0,0,0|0,0,1]=3 1801 B6R0.6 CSCOCCBr 34a_100000211926_100011218213 [1,1,0,0,0,0|1,0,1]=4 1802 B6R0.6 CSCOCCN 34a_100000210304_100011218213 [1,1,0,0,0,0|1,0,1]=4 1803 B6R0.6 CSCSCC#N 62a_100011215382_100011218213 [1,1,0,0,0,0|1,0,1]=4 1804 B6R0.6 CSCSCC#N 62a_100011218213_100011215382 [1,1,0,0,0,0|1,0,1]=4 1805 B6R0.6 CSCSCC=O 62a_100011218213_200015260668 [1,1,0,0,0,0|0,0,0]=2 1806 B6R0.6 CSCSCC=O 62a_200015260668_100011218213 [1,1,0,0,0,0|0,0,0]=2 1807 B6R0.6 CSCSCCF 62a_100011217306_100011218213 [1,1,0,0,0,0|1,0,1]=4 1808 B6R0.6 CSCSCCF 62a_100011218213_100011217306 [1,1,0,0,0,0|1,0,1]=4 1809 B6R0.6 CSCSCCO 62a_100000211926_100011218213 [1,1,0,0,0,0|0,0,1]=3 1810 B6R0.6 CSCSCCO 62a_100011218213_100000211926 [1,1,0,0,0,0|0,0,1]=3 1811 B6R0.6 CSCSCSC 62a_100011218213_100011218213 [1,1,0,0,0,0|2,0,0]=4 1812 B6R0.6 FCCCSCF 62a_100011934791_100015361967 [1,1,0,0,0,0|1,0,1]=4 1813 B6R0.6 FCCCSCF 62a_100015361967_100011934791 [1,1,0,0,0,0|1,0,1]=4 1814 B6R0.6 N#CCCSCF 62a_100011215226_100015361967 [1,1,0,0,0,0|1,0,1]=4 1815 B6R0.6 N#CCCSCF 62a_100015361967_100011215226 [1,1,0,0,0,0|1,0,1]=4 1816 B6R0.6 N#CCSCC=O 62a_100011215382_200015260668 [1,1,0,0,0,0|2,0,0]=4 1817 B6R0.6 N#CCSCC=O 62a_200015260668_100011215382 [1,1,0,0,0,0|2,0,0]=4 1818 B6R0.6 NCCOCC=O 34a_100000210304_200009817547 [1,1,0,0,0,0|2,0,0]=4 1819 B6R0.6 O=CCNCCF 34a_100000724931_200009817547 [1,1,0,0,0,0|2,0,0]=4 1820 B6R0.6 O=CCNCCO 2230a_100016997473_200015260668 [1,1,0,0,0,0|2,0,0]=4 1821 B6R0.6 O=CCNCCO 34a_100016990907_200009817547 [1,1,0,0,0,0|2,0,0]=4 1822 B6R0.6 O=CCOCCBr 34a_100000211926_200009817547 [1,1,0,0,0,0|2,0,0]=4 1823 B6R0.6 O=CCSCC=O 62a_200015260668_200015260668 [1,1,0,0,0,0|2,0,0]=4 1824 B6R0.6 O=CCSCCF 62a_100011217306_200015260668 [1,1,0,0,0,0|2,0,0]=4 1825 B6R0.6 O=CCSCCF 62a_200015260668_100011217306 [1,1,0,0,0,0|2,0,0]=4 1826 B6R0.6 O=CCSCCO 62a_100000211926_200015260668 [1,1,0,0,0,0|2,0,0]=4 1827 B6R0.6 O=CCSCCO 62a_200015260668_100000211926 [1,1,0,0,0,0|2,0,0]=4 1828 B6R0.6 OCCCSCF 62a_100011215043_100015361967 [1,1,0,0,0,0|0,0,1]=3 1829 B6R0.6 OCCCSCF 62a_100015361967_100011215043 [1,1,0,0,0,0|0,0,1]=3 1830 B6R0.6 [13CH3]NCCCCO 2230a_100000750430_200025704644 [1,1,0,0,0,0|1,0,1]=4 1831 B6R0.6 [13CH3]NCCCCO 34a_100000750430_200025704644 [1,1,0,0,0,0|1,0,1]=4 1832 B6R0.6 [13CH3]SCC#CCO 62a_200000047223_200025704644 [1,1,0,0,0,0|0,0,2]=4 1833 B6R0.6 [13CH3]SCC#CCO 62a_200025704644_200000047223 [1,1,0,0,0,0|0,0,2]=4 1834 B6R0.6 [13CH3]SCCCC#N 62a_100000687738_200025704644 [1,1,0,0,0,0|1,0,1]=4 1835 B6R0.6 [13CH3]SCCCC#N 62a_200025704644_100000687738 [1,1,0,0,0,0|1,0,1]=4 1836 B6R0.6 [13CH3]SCCCC=O 62a_200011292268_200025704644 [1,1,0,0,0,0|0,0,0]=2 1837 B6R0.6 [13CH3]SCCCC=O 62a_200025704644_200011292268 [1,1,0,0,0,0|0,0,0]=2 1838 B6R0.6 [13CH3]SCCCCF 62a_100000729493_200025704644 [1,1,0,0,0,0|1,0,1]=4 1839 B6R0.6 [13CH3]SCCCCF 62a_200025704644_100000729493 [1,1,0,0,0,0|1,0,1]=4 1840 B6R0.6 [13CH3]SCCCCO 62a_100000210776_200025704644 [1,1,0,0,0,0|0,0,1]=3 1841 B6R0.6 [13CH3]SCCCCO 62a_200025704644_100000210776 [1,1,0,0,0,0|0,0,1]=3 1842 B6R0.6 [13CH3]SCCSC#N 62a_100000034367_200025704644 [1,1,0,0,0,0|1,0,1]=4 1843 B6R0.6 [13CH3]SCCSC#N 62a_200025704644_100000034367 [1,1,0,0,0,0|1,0,1]=4 1844 B8R0.2 CCN(C)C(C)C(=O)O 269956a_100000749554_100000210202 [0,2,0,0,0,0|2,0,0]=4 1845 B8R0.2 CO[C@H](C)[C@H](N)C(=O)N 34a_100000003557_200000210301 [0,2,0,0,0,0|1,1,0]=4 1846 B8R0.2 C[C@@H](O[13CH3])[C@H](N)C(=O)N 34a_100000003557_200025704644 [0,2,0,0,0,0|1,1,0]=4 1847 B8R0.5 C#CCN(C)CC(=O)O 269956a_100000746989_100000184674 [0,2,0,0,0,0|1,0,1]=4 1848 B8R0.5 C#CCN(C)CC(=O)O 269956a_100011236498_200000210301 [0,2,0,0,0,0|1,0,1]=4 1849 B8R0.5 C#CCN([13CH3])CC(=O)O 269956a_100011236498_200025704644 [0,2,0,0,0,0|1,0,1]=4 1850 B8R0.5 C=C(C)CC(=O)CSC 1458a_100000184570_100000748629 [0,2,0,0,0,0|2,0,0]=4 1851 B8R0.5 C=C(C)CN(C)CSC 2230a_100000225649_100011218213 [0,2,0,0,0,0|2,0,0]=4 1852 B8R0.5 C=C(C)CN(C)CSC 269982a_100000225649_100011218213 [0,2,0,0,0,0|2,0,0]=4 1853 B8R0.5 C=C(CCC)CC(=O)C 1458a_100000138376_200000210301 [0,2,0,0,0,0|2,0,0]=4 1854 B8R0.5 C=C(CCC)CC(=O)[13CH3] 1458a_100000138376_200025704644 [0,2,0,0,0,0|2,0,0]=4 1855 B8R0.5 C=C(F)CC(=O)CSC 1458a_100000184570_100009893438 [0,2,0,0,0,0|2,0,0]=4 1856 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [0,2,0,0,0,0|1,0,1]=4 1857 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [0,2,0,0,0,0|1,0,1]=4 1858 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [0,2,0,0,0,0|1,0,1]=4 1859 B8R0.5 CC(=O)NC(=O)CS[13CH3] 62a_200025704644_100000183797 [0,2,0,0,0,0|1,0,1]=4 1860 B8R0.5 CC(=O)OC(C)SCF 62a_100009818208_100015361967 [0,2,0,0,0,0|2,0,0]=4 1861 B8R0.5 CC(=O)OC(C)SCF 62a_100015361967_100009818208 [0,2,0,0,0,0|2,0,0]=4 1862 B8R0.5 CCCC(=O)CC(=O)C 1458a_100000070787_100000747444 [0,2,0,0,0,0|2,0,0]=4 1863 B8R0.5 CCCC(=O)CC(=O)N 1458a_100000211992_100000187820 [0,2,0,0,0,0|2,0,0]=4 1864 B8R0.5 CCCC(=O)CC(=O)N 1458a_100134613110_100000210303 [0,2,0,0,0,0|2,0,0]=4 1865 B8R0.5 CCCC(=O)CC(=O)[O-] 1458a_100000211992_100020667443 [0,2,0,0,0,0|1,0,1]=4 1866 B8R0.5 CCCC(C)CC(=O)C 1458a_100000070787_100011216630 [0,2,0,0,0,0|2,0,0]=4 1867 B8R0.5 CCCC(C)CC(=O)C 1458a_100000748435_200000210301 [0,2,0,0,0,0|2,0,0]=4 1868 B8R0.5 CCCC(C)CC(=O)[13CH3] 1458a_100000748435_200025704644 [0,2,0,0,0,0|2,0,0]=4 1869 B8R0.5 CCCC(C)NC(=O)C 11a_100000741246_100015343762 [0,2,0,0,0,0|2,0,0]=4 1870 B8R0.5 CCCC(C)NC(=O)C 1626a_100000741246_100015343762 [0,2,0,0,0,0|2,0,0]=4 1871 B8R0.5 CCCC(C)NC(=O)C 240690a_100000741246_100015343762 [0,2,0,0,0,0|2,0,0]=4 1872 B8R0.5 CCCC(C)NC(=O)C 527a_100000741246_100103153847 [0,2,0,0,0,0|2,0,0]=4 1873 B8R0.5 CCCN(C)CC(=O)N 2230a_100000739694_100000210303 [0,2,0,0,0,0|2,0,0]=4 1874 B8R0.5 CCCN(C)CC(=O)N 2230a_100000747261_100000747473 [0,2,0,0,0,0|2,0,0]=4 1875 B8R0.5 CCCN(C)CC(=O)N 269982a_100000747261_100000187820 [0,2,0,0,0,0|2,0,0]=4 1876 B8R0.5 CCCN(C)CC(=O)O 269956a_100000746989_100000210207 [0,2,0,0,0,0|1,0,0]=3 1877 B8R0.5 CCCN(C)CC(=O)[O-] 269982a_100000747261_100020667443 [0,2,0,0,0,0|1,0,1]=4 1878 B8R0.5 CCCS(=O)CC(=O)C 1458a_100011387404_200000210301 [0,2,0,0,0,0|2,0,0]=4 1879 B8R0.5 CCCS(=O)CC(=O)[13CH3] 1458a_100011387404_200025704644 [0,2,0,0,0,0|2,0,0]=4 1880 B8R0.5 CCSC(C)CC(=O)C 1458a_200011311441_200000210301 [0,2,0,0,0,0|1,0,0]=3 1881 B8R0.5 CCSC(C)CC(=O)[13CH3] 1458a_200011311441_200025704644 [0,2,0,0,0,0|1,0,0]=3 1882 B8R0.5 CCSC(C)OC(=O)C 62a_100000210202_100009818208 [0,2,0,0,0,0|2,0,0]=4 1883 B8R0.5 CCSC(C)OC(=O)C 62a_100009818208_100000210202 [0,2,0,0,0,0|2,0,0]=4 1884 B8R0.5 CN(CC#N)CC(=O)O 269956a_100000746989_100011215382 [0,2,0,0,0,0|2,0,0]=4 1885 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [0,2,0,0,0,0|2,0,0]=4 1886 B8R0.5 CN(CCF)CC(=O)O 269956a_100000746989_100011217306 [0,2,0,0,0,0|2,0,0]=4 1887 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [0,2,0,0,0,0|2,0,0]=4 1888 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [0,2,0,0,0,0|2,0,0]=4 1889 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [0,2,0,0,0,0|1,0,0]=3 1890 B8R0.5 COCC(=O)CC(=O)N 1458a_100000210968_100000187820 [0,2,0,0,0,0|1,1,0]=4 1891 B8R0.5 COCC(=O)CC(=O)[O-] 1458a_100000210968_100020667443 [0,2,0,0,0,0|0,1,1]=4 1892 B8R0.5 COCN(C)CC(=O)N 2230a_100000739694_100000766300 [0,2,0,0,0,0|1,1,0]=4 1893 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [0,2,0,0,0,0|0,1,0]=3 1894 B8R0.5 COC[C@@H](C)NC(=O)C 11a_100000764878_100015343762 [0,2,0,0,0,0|1,1,0]=4 1895 B8R0.5 COC[C@@H](C)NC(=O)C 1626a_100000764878_100015343762 [0,2,0,0,0,0|1,1,0]=4 1896 B8R0.5 COC[C@@H](C)NC(=O)C 240690a_100000764878_100015343762 [0,2,0,0,0,0|1,1,0]=4 1897 B8R0.5 COC[C@@H](C)NC(=O)C 527a_100000764878_100103153847 [0,2,0,0,0,0|1,1,0]=4 1898 B8R0.5 CSCC(=O)CC(=O)N 1458a_100000184570_100000187820 [0,2,0,0,0,0|1,0,0]=3 1899 B8R0.5 CSCC(=O)CC(=O)[O-] 1458a_100000184570_100020667443 [0,2,0,0,0,0|0,0,1]=3 1900 B8R0.5 CSCC(=O)CC(C)O 1458a_100000184570_100011218427 [0,2,0,0,0,0|1,0,1]=4 1901 B8R0.5 CSCC(=O)C[N+](=O)[O-] 1458a_100000184570_100000761209 [0,2,0,0,0,0|1,0,1]=4 1902 B8R0.5 CSCC(=O)NC(=O)C 62a_200000210301_100000183797 [0,2,0,0,0,0|1,0,1]=4 1903 B8R0.5 CSCC(=O)NC(=O)N 62a_200000210301_100000182717 [0,2,0,0,0,0|1,0,1]=4 1904 B8R0.5 CSCN(C)CC(=O)N 2230a_100000739694_100011218213 [0,2,0,0,0,0|1,0,0]=3 1905 B8R0.5 CSCN(C)CC(=O)O 269956a_100000746989_100011218213 [0,2,0,0,0,0|0,0,0]=2 1906 B8R0.5 CSCN(C)CC(C)O 2230a_100000227577_100011218213 [0,2,0,0,0,0|1,0,1]=4 1907 B8R0.5 CSCN(C)CC(C)O 269982a_100000227577_100011218213 [0,2,0,0,0,0|1,0,1]=4 1908 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [0,2,0,0,0,0|2,0,0]=4 1909 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [0,2,0,0,0,0|1,0,0]=3 1910 B8R0.5 [13CH3]SCC(=O)NC(=O)N 62a_200025704644_100000182717 [0,2,0,0,0,0|1,0,1]=4 1911 B8R0.16 CCC(CC)CC(=O)C 1458a_100000070787_100011215472 [0,2,0,0,0,0|2,0,0]=4 1912 B8R0.16 CCN(CC)CC(=O)O 269956a_100000746405_100000210202 [0,2,0,0,0,0|2,0,0]=4 1913 B8R0.16 CCN(CF)CC(=O)O 269956a_100000746405_100015361967 [0,2,0,0,0,0|2,0,0]=4 1914 B8R0.16 CC[C@H](CC(=O)O)NC 269956a_100016995926_200000210301 [0,2,0,0,0,0|1,0,0]=3 1915 B8R0.16 CC[C@H](CC(=O)O)N[13CH3] 269956a_100016995926_200025704644 [0,2,0,0,0,0|1,0,0]=3 1916 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,2,0,0,0,0|1,0,0]=3 1917 B8R0.16 COC(CC(=O)C)OC 1458a_100000070787_100000751394 [0,2,0,0,0,0|1,1,0]=4 1918 B8R0.16 COC(CC(=O)C)OC 1458a_100000082724_200000210301 [0,2,0,0,0,0|1,1,0]=4 1919 B8R0.16 COC(CC(=O)[13CH3])OC 1458a_100000082724_200025704644 [0,2,0,0,0,0|1,1,0]=4 1920 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,2,0,0,0,0|1,0,0]=3 1921 B8R0.19 C#CC(=O)CC(C)CC 1458a_100000211873_100000748023 [0,2,0,0,0,0|2,0,0]=4 1922 B8R0.19 C#CC(=O)CC(O)CC 1458a_100000211873_100011218378 [0,2,0,0,0,0|2,0,0]=4 1923 B8R0.19 C#CC(=O)C[C@@H](C)CC 1458a_100000211873_100009816398 [0,2,0,0,0,0|2,0,0]=4 1924 B8R0.19 C=CC(=O)CC(C)CC 1458a_100000185746_100000748023 [0,2,0,0,0,0|2,0,0]=4 1925 B8R0.19 C=CC(=O)CC(O)CC 1458a_100000185746_100011218378 [0,2,0,0,0,0|2,0,0]=4 1926 B8R0.19 C=CC(=O)C[C@@H](C)CC 1458a_100000185746_100009816398 [0,2,0,0,0,0|2,0,0]=4 1927 B8R0.19 CCC(=O)CC(=O)CO 1458a_100000210174_100000747405 [0,2,0,0,0,0|1,0,1]=4 1928 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000210414_100000747449 [0,2,0,0,0,0|1,0,1]=4 1929 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000211351_100000210202 [0,2,0,0,0,0|1,0,1]=4 1930 B8R0.19 CCC(=O)CC(C)CC 1458a_100000210414_100000748023 [0,2,0,0,0,0|2,0,0]=4 1931 B8R0.19 CCC(=O)CC(C)CC 1458a_100000708755_100000210202 [0,2,0,0,0,0|2,0,0]=4 1932 B8R0.19 CCC(=O)CC(O)CC 1458a_100000210414_100011218378 [0,2,0,0,0,0|2,0,0]=4 1933 B8R0.19 CCC(=O)CC(O)CC 1458a_100011667805_100000210202 [0,2,0,0,0,0|2,0,0]=4 1934 B8R0.19 CCC(=O)C[C@@H](C)CC 1458a_100000210414_100009816398 [0,2,0,0,0,0|2,0,0]=4 1935 B8R0.19 CCC(C)CC(=O)CF 1458a_100000708755_100015361967 [0,2,0,0,0,0|2,0,0]=4 1936 B8R0.19 CCC(C)CC(=O)CO 1458a_100000210174_100000748023 [0,2,0,0,0,0|1,0,0]=3 1937 B8R0.19 CCC(C)CC(=O)NC 11a_106832991635_100000708755 [0,2,0,0,0,0|2,0,0]=4 1938 B8R0.19 CCC(C)CC(=O)NC 1626a_100102657272_100000708755 [0,2,0,0,0,0|2,0,0]=4 1939 B8R0.19 CCC(C)CC(=O)NC 240690a_100102657272_100000708755 [0,2,0,0,0,0|2,0,0]=4 1940 B8R0.19 CCC(C)CC(=O)NC 527a_100102657272_100000708755 [0,2,0,0,0,0|2,0,0]=4 1941 B8R0.19 CCC(C)NC(=O)CO 240690a_100000209981_100000210174 [0,2,0,0,0,0|2,0,0]=4 1942 B8R0.19 CCC(C)NC(=O)CO 527a_100000209981_100000210174 [0,2,0,0,0,0|2,0,0]=4 1943 B8R0.19 CCC(O)CC(=O)CF 1458a_100011667805_100015361967 [0,2,0,0,0,0|2,0,0]=4 1944 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,2,0,0,0,0|1,0,0]=3 1945 B8R0.19 CCC(O)CC(=O)NC 1626a_100102657272_100011667805 [0,2,0,0,0,0|2,0,0]=4 1946 B8R0.19 CCC(O)CC(=O)NC 240690a_100102657272_100011667805 [0,2,0,0,0,0|2,0,0]=4 1947 B8R0.19 CCN(C)CC(=O)OC 2230a_100000198492_100000210202 [0,2,0,0,0,0|2,0,0]=4 1948 B8R0.19 CCN(C)CC(=O)OC 2230a_100000225621_100000747449 [0,2,0,0,0,0|2,0,0]=4 1949 B8R0.19 CCN(C)CC(=O)OC 269982a_100000225621_100000747449 [0,2,0,0,0,0|2,0,0]=4 1950 B8R0.19 CC[C@H](C)CC(=O)CO 1458a_100000210174_100009816398 [0,2,0,0,0,0|1,0,0]=3 1951 B8R0.19 CNC(=O)CC(=O)CO 1458a_100000210174_100000183359 [0,2,0,0,0,0|1,0,1]=4 1952 B8R0.19 CNC(=O)CC(=O)OC 240690a_100102657272_100000211351 [0,2,0,0,0,0|1,0,1]=4 1953 B8R0.19 CNC(C)CC(=O)OC 2230a_106832991635_100009817358 [0,2,0,0,0,0|1,0,0]=3 1954 B8R0.19 CNC(C)CC(=O)OC 34a_100102657272_100009817358 [0,2,0,0,0,0|1,0,0]=3 1955 B8R0.19 CNC(C)CC(=O)OC 7a_106832991635_100009817358 [0,2,0,0,0,0|1,0,0]=3 1956 B8R0.19 COC(=O)CC(=O)CO 1458a_100000210174_100000747449 [0,2,0,0,0,0|0,1,1]=4 1957 B8R0.19 COC(=O)CC(C)OC 34a_100138415774_100009817358 [0,2,0,0,0,0|0,1,0]=3 1958 B8R0.19 COC(=O)CC(C)SC 62a_100009817358_200000210301 [0,2,0,0,0,0|0,0,0]=2 1959 B8R0.19 COC(=O)CC(C)SC 62a_200000210301_100009817358 [0,2,0,0,0,0|0,0,0]=2 1960 B8R0.19 COC(=O)CC(C)S[13CH3] 62a_100009817358_200025704644 [0,2,0,0,0,0|0,0,0]=2 1961 B8R0.19 COC(=O)CC(C)S[13CH3] 62a_200025704644_100009817358 [0,2,0,0,0,0|0,0,0]=2 1962 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,2,0,0,0,0|2,0,0]=4 1963 B8R0.23 CC(=O)C(C)CC(C)C 1458a_100000070787_100000731052 [0,2,0,0,0,0|2,0,0]=4 1964 B8R0.23 CC(=O)C(C)CN(C)C 1458a_200015186601_200000210301 [0,2,0,0,0,0|2,0,0]=4 1965 B8R0.23 CC(=O)CC(C)N(C)C 1458a_100011311895_200000210301 [0,2,0,0,0,0|2,0,0]=4 1966 B8R0.23 CC(=O)[C@@H](O)CC(C)C 1458a_100012027011_200000210301 [0,2,0,0,0,0|2,0,0]=4 1967 B8R0.23 CC(C)C[C@H](O)C(=O)[13CH3] 1458a_100012027011_200025704644 [0,2,0,0,0,0|2,0,0]=4 1968 B8R0.23 CC(C)N(C)CC(=O)O 269956a_100000746989_100000210206 [0,2,0,0,0,0|2,0,0]=4 1969 B8R0.23 CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000210206 [0,2,0,0,0,0|2,0,0]=4 1970 B8R0.23 CC(CC(=O)[13CH3])N(C)C 1458a_100011311895_200025704644 [0,2,0,0,0,0|2,0,0]=4 1971 B8R0.23 CC(CN(C)C)C(=O)[13CH3] 1458a_200015186601_200025704644 [0,2,0,0,0,0|2,0,0]=4 1972 B8R0.34 CC(=O)CC(C)(C)O[13CH3] 7a_100000210262_200025704644 [0,2,0,0,0,0|1,1,0]=4 1973 B8R0.34 CC(C)(CC(=O)N)N[13CH3] 2230a_100000763158_200025704644 [0,2,0,0,0,0|2,0,0]=4 1974 B8R0.34 CC(C)(CC(=O)O)N[13CH3] 269956a_100000755897_200025704644 [0,2,0,0,0,0|1,0,0]=3 1975 B8R0.34 CCC(C)(C)CC(=O)C 1458a_200000763500_200000210301 [0,2,0,0,0,0|2,0,0]=4 1976 B8R0.34 CCC(C)(C)CC(=O)[13CH3] 1458a_200000763500_200025704644 [0,2,0,0,0,0|2,0,0]=4 1977 B8R0.34 CCC(C)(O)CC(=O)C 1458a_200011219800_200000210301 [0,2,0,0,0,0|2,0,0]=4 1978 B8R0.34 CCC(C)(O)CC(=O)[13CH3] 1458a_200011219800_200025704644 [0,2,0,0,0,0|2,0,0]=4 1979 B8R0.34 CNC(C)(C)CC(=O)N 2230a_100000763158_200000210301 [0,2,0,0,0,0|2,0,0]=4 1980 B8R0.34 CNC(C)(C)CC(=O)O 269956a_100000755897_200000210301 [0,2,0,0,0,0|1,0,0]=3 1981 B8R0.34 COC(C)(C)CC(=O)C 7a_100000210262_200000210301 [0,2,0,0,0,0|1,1,0]=4 1982 B8R0.1 C#CCC(=O)CCCC 1458a_100000210183_100000184674 [0,2,0,0,0,0|2,0,0]=4 1983 B8R0.1 C#CCC(=O)CCCC 1458a_100011220946_100000210211 [0,2,0,0,0,0|2,0,0]=4 1984 B8R0.1 C#CCC(=O)CCOC 1458a_100000749529_100000184674 [0,2,0,0,0,0|1,1,0]=4 1985 B8R0.1 C#CCC(=O)CCOC 1458a_100011220946_100000233755 [0,2,0,0,0,0|1,1,0]=4 1986 B8R0.1 C#CCC(=O)CCSC 1458a_100000174002_100000184674 [0,2,0,0,0,0|1,0,0]=3 1987 B8R0.1 C#CCC(=O)CCSC 1458a_100011220946_100000751147 [0,2,0,0,0,0|1,0,0]=3 1988 B8R0.1 C#CCCC(=O)CCO 1458a_100000692101_100000211926 [0,2,0,0,0,0|1,0,1]=4 1989 B8R0.1 C#CCCC(=O)CCO 1458a_100011216618_100000753159 [0,2,0,0,0,0|1,0,1]=4 1990 B8R0.1 C#CCCC(=O)COC 1458a_100000210968_100000753159 [0,2,0,0,0,0|1,0,1]=4 1991 B8R0.1 C/C=C/CC(=O)CCO 1458a_100011216618_100102629194 [0,2,0,0,0,0|1,0,1]=4 1992 B8R0.1 C/C=C/CC(=O)COC 1458a_100000210968_100102629194 [0,2,0,0,0,0|1,0,1]=4 1993 B8R0.1 C=CCC(=O)CCCC 1458a_100000210183_100000210623 [0,2,0,0,0,0|2,0,0]=4 1994 B8R0.1 C=CCC(=O)CCCC 1458a_100000210193_100000210211 [0,2,0,0,0,0|2,0,0]=4 1995 B8R0.1 C=CCC(=O)CCOC 1458a_100000210193_100000233755 [0,2,0,0,0,0|1,1,0]=4 1996 B8R0.1 C=CCC(=O)CCOC 1458a_100000749529_100000210623 [0,2,0,0,0,0|1,1,0]=4 1997 B8R0.1 C=CCC(=O)CCSC 1458a_100000174002_100000210623 [0,2,0,0,0,0|1,0,0]=3 1998 B8R0.1 C=CCC(=O)CCSC 1458a_100000210193_100000751147 [0,2,0,0,0,0|1,0,0]=3 1999 B8R0.1 C=CCCC(=O)CCO 1458a_100000749702_100000211926 [0,2,0,0,0,0|1,0,1]=4 2000 B8R0.1 C=CCCC(=O)CCO 1458a_100011216618_100000754431 [0,2,0,0,0,0|1,0,1]=4 2001 B8R0.1 C=CCCC(=O)COC 1458a_100000210968_100000754431 [0,2,0,0,0,0|1,0,1]=4 2002 B8R0.1 C=COC(=O)CNCC 2230a_100015525214_100000036128 [0,2,0,0,0,0|2,0,0]=4 2003 B8R0.1 C=COC(=O)COCC 34a_100121572206_100000036128 [0,2,0,0,0,0|2,0,0]=4 2004 B8R0.1 C=COC(=O)CSCC 62a_100000036128_100000210202 [0,2,0,0,0,0|2,0,0]=4 2005 B8R0.1 C=COC(=O)CSCC 62a_100000210202_100000036128 [0,2,0,0,0,0|2,0,0]=4 2006 B8R0.1 CC#CC(=O)CCCC 1458a_100000763181_100000210211 [0,2,0,0,0,0|2,0,0]=4 2007 B8R0.1 CC#CC(=O)CCOC 1458a_100000763181_100000233755 [0,2,0,0,0,0|1,1,0]=4 2008 B8R0.1 CC#CC(=O)CCSC 1458a_100000763181_100000751147 [0,2,0,0,0,0|1,0,0]=3 2009 B8R0.1 CC#CCC(=O)CCO 1458a_100011216618_100000748600 [0,2,0,0,0,0|1,0,1]=4 2010 B8R0.1 CC#CCC(=O)COC 1458a_100000210968_100000748600 [0,2,0,0,0,0|1,0,1]=4 2011 B8R0.1 CC=CC(=O)CCCC 1458a_100000210699_100000210211 [0,2,0,0,0,0|2,0,0]=4 2012 B8R0.1 CC=CC(=O)CCOC 1458a_100000210699_100000233755 [0,2,0,0,0,0|1,1,0]=4 2013 B8R0.1 CC=CC(=O)CCSC 1458a_100000210699_100000751147 [0,2,0,0,0,0|1,0,0]=3 2014 B8R0.1 CC=CCC(=O)CCO 1458a_100011216618_100000070051 [0,2,0,0,0,0|1,0,1]=4 2015 B8R0.1 CC=CCC(=O)CCO 1458a_100121576822_100000211926 [0,2,0,0,0,0|1,0,1]=4 2016 B8R0.1 CC=CCC(=O)COC 1458a_100000210968_100000070051 [0,2,0,0,0,0|1,0,1]=4 2017 B8R0.1 CCCC(=O)CCOC 1458a_100000211992_100000233755 [0,2,0,0,0,0|1,1,0]=4 2018 B8R0.1 CCCC(=O)CCOC 1458a_100000749529_100000210303 [0,2,0,0,0,0|1,1,0]=4 2019 B8R0.1 CCCC(=O)CCSC 1458a_100000174002_100000210303 [0,2,0,0,0,0|1,0,0]=3 2020 B8R0.1 CCCC(=O)CCSC 1458a_100000211992_100000751147 [0,2,0,0,0,0|1,0,0]=3 2021 B8R0.1 CCCC(=O)OCSC 62a_200000210301_100000034017 [0,2,0,0,0,0|2,0,0]=4 2022 B8R0.1 CCCC(=O)OCS[13CH3] 62a_200025704644_100000034017 [0,2,0,0,0,0|2,0,0]=4 2023 B8R0.1 CCCCC(=O)C=CBr 1458a_100016273825_100000210211 [0,2,0,0,0,0|2,0,0]=4 2024 B8R0.1 CCCCC(=O)C=CCl 1458a_200016279998_100000210211 [0,2,0,0,0,0|2,0,0]=4 2025 B8R0.1 CCCCC(=O)C=CI 1458a_100016256311_100000210211 [0,2,0,0,0,0|2,0,0]=4 2026 B8R0.1 CCCCC(=O)CC#N 1458a_100000210183_100011214920 [0,2,0,0,0,0|2,0,0]=4 2027 B8R0.1 CCCCC(=O)CC#N 1458a_100051588842_100000210211 [0,2,0,0,0,0|2,0,0]=4 2028 B8R0.1 CCCCC(=O)CCC 1458a_100000210183_100000210303 [0,2,0,0,0,0|2,0,0]=4 2029 B8R0.1 CCCCC(=O)CCC 1458a_100000211992_100000210211 [0,2,0,0,0,0|2,0,0]=4 2030 B8R0.1 CCCCC(=O)CCF 1458a_100000210183_100011217306 [0,2,0,0,0,0|2,0,0]=4 2031 B8R0.1 CCCCC(=O)CCO 1458a_100000210183_100000211926 [0,2,0,0,0,0|1,0,0]=3 2032 B8R0.1 CCCCC(=O)CCO 1458a_100011216618_100000210211 [0,2,0,0,0,0|1,0,0]=3 2033 B8R0.1 CCCCC(=O)COC 1458a_100000210968_100000210211 [0,2,0,0,0,0|1,0,0]=3 2034 B8R0.1 CCCCC(=O)CSC 1458a_100000184570_100000210211 [0,2,0,0,0,0|1,1,0]=4 2035 B8R0.1 CCCCC(=O)NCC 11a_100015525214_100000210183 [0,2,0,0,0,0|2,0,0]=4 2036 B8R0.1 CCCCC(=O)NCC 240690a_100015525214_100000210183 [0,2,0,0,0,0|2,0,0]=4 2037 B8R0.1 CCCCC(=O)NCC 527a_100015525214_100000210183 [0,2,0,0,0,0|2,0,0]=4 2038 B8R0.1 CCCCC(=O)NNC 22a_100016993582_100000210183 [0,2,0,0,0,0|2,0,0]=4 2039 B8R0.1 CCCNC(=O)CCO 240690a_100020643023_100011216618 [0,2,0,0,0,0|2,0,0]=4 2040 B8R0.1 CCCNC(=O)COC 11a_100020643023_100000210968 [0,2,0,0,0,0|2,0,0]=4 2041 B8R0.1 CCCNC(=O)COC 1626a_100020643023_100000210968 [0,2,0,0,0,0|2,0,0]=4 2042 B8R0.1 CCCNC(=O)COC 240690a_100020643023_100000210968 [0,2,0,0,0,0|2,0,0]=4 2043 B8R0.1 CCCNC(=O)COC 34a_100138415774_100000183358 [0,2,0,0,0,0|2,0,0]=4 2044 B8R0.1 CCCNC(=O)COC 527a_100020643023_100000210968 [0,2,0,0,0,0|2,0,0]=4 2045 B8R0.1 CCCOC(=O)COC 34a_100138415774_200011215008 [0,2,0,0,0,0|2,0,0]=4 2046 B8R0.1 CCNC(=O)CCNC 2230a_106832991635_100000737597 [0,2,0,0,0,0|2,0,0]=4 2047 B8R0.1 CCNC(=O)CCNC 34a_100025743525_200000210301 [0,2,0,0,0,0|2,0,0]=4 2048 B8R0.1 CCNC(=O)CCNC 7a_106832991635_100000737597 [0,2,0,0,0,0|2,0,0]=4 2049 B8R0.1 CCNC(=O)CCN[13CH3] 34a_100025743525_200025704644 [0,2,0,0,0,0|2,0,0]=4 2050 B8R0.1 CCNC(=O)CCOC 11a_100015525214_100000749529 [0,2,0,0,0,0|1,1,0]=4 2051 B8R0.1 CCNC(=O)CCOC 240690a_100015525214_100000749529 [0,2,0,0,0,0|1,1,0]=4 2052 B8R0.1 CCNC(=O)CCOC 527a_100015525214_100000749529 [0,2,0,0,0,0|1,1,0]=4 2053 B8R0.1 CCNC(=O)CCSC 11a_100015525214_100000174002 [0,2,0,0,0,0|1,0,0]=3 2054 B8R0.1 CCNC(=O)CCSC 240690a_100015525214_100000174002 [0,2,0,0,0,0|1,0,0]=3 2055 B8R0.1 CCNC(=O)CCSC 527a_100015525214_100000174002 [0,2,0,0,0,0|1,0,0]=3 2056 B8R0.1 CCNC(=O)CCSC 62a_100000737597_200000210301 [0,2,0,0,0,0|1,0,0]=3 2057 B8R0.1 CCNC(=O)CCSC 62a_200000210301_100000737597 [0,2,0,0,0,0|1,0,0]=3 2058 B8R0.1 CCNC(=O)CCS[13CH3] 62a_100000737597_200025704644 [0,2,0,0,0,0|1,0,0]=3 2059 B8R0.1 CCNC(=O)CCS[13CH3] 62a_200025704644_100000737597 [0,2,0,0,0,0|1,0,0]=3 2060 B8R0.1 CCNCC(=O)NCO 2230a_100015525214_100000185155 [0,2,0,0,0,0|2,0,0]=4 2061 B8R0.1 CCNCC(=O)OCC 2230a_100015525214_100000188475 [0,2,0,0,0,0|2,0,0]=4 2062 B8R0.1 CCOC(=O)CCNC 2230a_106832991635_100011206558 [0,2,0,0,0,0|1,0,0]=3 2063 B8R0.1 CCOC(=O)CCNC 34a_100102657272_100000765890 [0,2,0,0,0,0|1,0,0]=3 2064 B8R0.1 CCOC(=O)CCNC 7a_106832991635_100011206558 [0,2,0,0,0,0|1,0,0]=3 2065 B8R0.1 CCOC(=O)CCOC 34a_100138415774_100000765890 [0,2,0,0,0,0|0,1,0]=3 2066 B8R0.1 CCOC(=O)CCSC 62a_100000765890_200000210301 [0,2,0,0,0,0|0,0,0]=2 2067 B8R0.1 CCOC(=O)CCSC 62a_200000210301_100000765890 [0,2,0,0,0,0|0,0,0]=2 2068 B8R0.1 CCOC(=O)CCS[13CH3] 62a_100000765890_200025704644 [0,2,0,0,0,0|0,0,0]=2 2069 B8R0.1 CCOC(=O)CCS[13CH3] 62a_200025704644_100000765890 [0,2,0,0,0,0|0,0,0]=2 2070 B8R0.1 CCOC(=O)CSCC 62a_100000188475_100000210202 [0,2,0,0,0,0|2,0,0]=4 2071 B8R0.1 CCOC(=O)CSCC 62a_100000210202_100000188475 [0,2,0,0,0,0|2,0,0]=4 2072 B8R0.1 CCOC(=O)OCSC 62a_200000210301_100000075025 [0,2,0,0,0,0|1,0,0]=3 2073 B8R0.1 CCOC(=O)OCS[13CH3] 62a_200025704644_100000075025 [0,2,0,0,0,0|1,0,0]=3 2074 B8R0.1 CCOCC(=O)CCO 1458a_100000211967_100000211926 [0,2,0,0,0,0|2,0,0]=4 2075 B8R0.1 CCOCC(=O)NCO 34a_100121572206_100000185155 [0,2,0,0,0,0|2,0,0]=4 2076 B8R0.1 CCOCC(=O)OCC 34a_100121572206_100000188475 [0,2,0,0,0,0|2,0,0]=4 2077 B8R0.1 CCSCC(=O)CCO 1458a_100000230394_100000211926 [0,2,0,0,0,0|2,0,0]=4 2078 B8R0.1 CCSCC(=O)NCO 62a_100000185155_100000210202 [0,2,0,0,0,0|2,0,0]=4 2079 B8R0.1 CCSCC(=O)NCO 62a_100000210202_100000185155 [0,2,0,0,0,0|2,0,0]=4 2080 B8R0.1 CNNC(=O)CCOC 22a_100016993582_100000749529 [0,2,0,0,0,0|1,1,0]=4 2081 B8R0.1 CNNC(=O)CCSC 22a_100016993582_100000174002 [0,2,0,0,0,0|1,0,0]=3 2082 B8R0.1 COCC(=O)CCC#N 1458a_100000210968_100011215226 [0,2,0,0,0,0|2,0,0]=4 2083 B8R0.1 COCC(=O)CCCF 1458a_100000210968_100011934791 [0,2,0,0,0,0|2,0,0]=4 2084 B8R0.1 COCC(=O)CCCO 1458a_100000210968_100011215043 [0,2,0,0,0,0|2,0,0]=4 2085 B8R0.1 COCC(=O)CCSC 1458a_100000210968_100000751147 [0,2,0,0,0,0|0,0,0]=2 2086 B8R0.1 COCCC(=O)C=CBr 1458a_100016273825_100000233755 [0,2,0,0,0,0|1,1,0]=4 2087 B8R0.1 COCCC(=O)C=CCl 1458a_200016279998_100000233755 [0,2,0,0,0,0|1,1,0]=4 2088 B8R0.1 COCCC(=O)C=CI 1458a_100016256311_100000233755 [0,2,0,0,0,0|1,1,0]=4 2089 B8R0.1 COCCC(=O)CC#N 1458a_100000749529_100011214920 [0,2,0,0,0,0|1,1,0]=4 2090 B8R0.1 COCCC(=O)CC#N 1458a_100051588842_100000233755 [0,2,0,0,0,0|1,1,0]=4 2091 B8R0.1 COCCC(=O)CCF 1458a_100000749529_100011217306 [0,2,0,0,0,0|1,1,0]=4 2092 B8R0.1 COCCC(=O)CCO 1458a_100000749529_100000211926 [0,2,0,0,0,0|0,1,0]=3 2093 B8R0.1 COCCC(=O)CCO 1458a_100011216618_100000233755 [0,2,0,0,0,0|0,1,0]=3 2094 B8R0.1 COCCC(=O)COC 1458a_100000210968_100000233755 [0,2,0,0,0,0|0,1,0]=3 2095 B8R0.1 COCCC(=O)CSC 1458a_100000184570_100000233755 [0,2,0,0,0,0|0,2,0]=4 2096 B8R0.1 COCN(C)CCSC 2230a_100000686725_100000766300 [0,2,0,0,0,0|2,0,0]=4 2097 B8R0.1 COCN(C)CCSC 269982a_100000686725_100000766300 [0,2,0,0,0,0|2,0,0]=4 2098 B8R0.1 COC[C@@H](N)CCSC 34a_100011827619_200000210301 [0,2,0,0,0,0|1,0,1]=4 2099 B8R0.1 CSCCC(=O)C=CBr 1458a_100016273825_100000751147 [0,2,0,0,0,0|1,0,0]=3 2100 B8R0.1 CSCCC(=O)C=CCl 1458a_200016279998_100000751147 [0,2,0,0,0,0|1,0,0]=3 2101 B8R0.1 CSCCC(=O)C=CI 1458a_100016256311_100000751147 [0,2,0,0,0,0|1,0,0]=3 2102 B8R0.1 CSCCC(=O)CC#N 1458a_100000174002_100011214920 [0,2,0,0,0,0|1,0,0]=3 2103 B8R0.1 CSCCC(=O)CC#N 1458a_100051588842_100000751147 [0,2,0,0,0,0|1,0,0]=3 2104 B8R0.1 CSCCC(=O)CCF 1458a_100000174002_100011217306 [0,2,0,0,0,0|1,0,0]=3 2105 B8R0.1 CSCCC(=O)CCO 1458a_100000174002_100000211926 [0,2,0,0,0,0|0,0,0]=2 2106 B8R0.1 CSCCC(=O)CCO 1458a_100011216618_100000751147 [0,2,0,0,0,0|0,0,0]=2 2107 B8R0.1 CSCCC(=O)CSC 1458a_100000184570_100000751147 [0,2,0,0,0,0|0,1,0]=3 2108 B8R0.1 CSCCN(C)CC=O 2230a_100000686725_200015260668 [0,2,0,0,0,0|2,0,0]=4 2109 B8R0.1 CSCCN(C)CC=O 269982a_100000686725_200015260668 [0,2,0,0,0,0|2,0,0]=4 2110 B8R0.1 CSCCN(C)CCO 2230a_100000210263_100000751147 [0,2,0,0,0,0|2,0,0]=4 2111 B8R0.1 CSCCN(C)CCO 2230a_100000686725_100000211926 [0,2,0,0,0,0|2,0,0]=4 2112 B8R0.1 CSCCN(C)CCO 269982a_100000210263_100000212216 [0,2,0,0,0,0|2,0,0]=4 2113 B8R0.1 CSCCN(C)CCO 269982a_100000686725_100000211926 [0,2,0,0,0,0|2,0,0]=4 2114 B8R0.1 CSCC[C@H](N)CO[13CH3] 34a_100011827619_200025704644 [0,2,0,0,0,0|1,0,1]=4 2115 B8R0.1 N#CCCC(=O)CCO 1458a_100011216618_100011215226 [0,2,0,0,0,0|2,0,0]=4 2116 B8R0.1 N#CCCC(=O)CCO 1458a_100011934036_100000211926 [0,2,0,0,0,0|2,0,0]=4 2117 B8R0.1 O=C(CCO)CCCF 1458a_100011216618_100011934791 [0,2,0,0,0,0|2,0,0]=4 2118 B8R0.1 O=C(CCO)CCCO 1458a_100011216618_100011215043 [0,2,0,0,0,0|2,0,0]=4 2119 B8R0.3 C#CC(=O)C(C)CCC 1458a_100000211873_100000766640 [0,2,0,0,0,0|2,0,0]=4 2120 B8R0.3 C#CC(=O)C(C)COC 1458a_100000211873_100000765312 [0,2,0,0,0,0|1,1,0]=4 2121 B8R0.3 C=C(CNC)C(=O)OC 34a_100102657272_100009813391 [0,2,0,0,0,0|1,0,1]=4 2122 B8R0.3 C=C(COC)C(=O)OC 34a_100138415774_100009813391 [0,2,0,0,0,0|0,1,1]=4 2123 B8R0.3 C=C(CSC)C(=O)OC 62a_100009813391_200000210301 [0,2,0,0,0,0|0,0,1]=3 2124 B8R0.3 C=C(CSC)C(=O)OC 62a_200000210301_100009813391 [0,2,0,0,0,0|0,0,1]=3 2125 B8R0.3 C=C(CS[13CH3])C(=O)OC 62a_100009813391_200025704644 [0,2,0,0,0,0|0,0,1]=3 2126 B8R0.3 C=C(CS[13CH3])C(=O)OC 62a_200025704644_100009813391 [0,2,0,0,0,0|0,0,1]=3 2127 B8R0.3 C=CC(=O)C(C)CCC 1458a_100000185746_100000766640 [0,2,0,0,0,0|2,0,0]=4 2128 B8R0.3 C=CC(=O)C(C)COC 1458a_100000185746_100000765312 [0,2,0,0,0,0|1,1,0]=4 2129 B8R0.3 CC(CC#N)C(=O)CO 1458a_100000210174_100009813641 [0,2,0,0,0,0|2,0,0]=4 2130 B8R0.3 CC(CCO)C(=O)CO 1458a_100000210174_100009893172 [0,2,0,0,0,0|2,0,0]=4 2131 B8R0.3 CCC(=O)C(C)COC 1458a_100000210414_100000765312 [0,2,0,0,0,0|1,1,0]=4 2132 B8R0.3 CCC(=O)C(C)COC 1458a_100000751857_100000210202 [0,2,0,0,0,0|1,1,0]=4 2133 B8R0.3 CCC(=O)C(C)CSC 1458a_100000753918_100000210202 [0,2,0,0,0,0|1,0,0]=3 2134 B8R0.3 CCCC(C)C(=O)CC 1458a_100000210414_100000766640 [0,2,0,0,0,0|2,0,0]=4 2135 B8R0.3 CCCC(C)C(=O)CC 1458a_100000210906_100000210202 [0,2,0,0,0,0|2,0,0]=4 2136 B8R0.3 CCCC(C)C(=O)CF 1458a_100000210906_100015361967 [0,2,0,0,0,0|2,0,0]=4 2137 B8R0.3 CCCC(C)C(=O)CO 1458a_100000210174_100000766640 [0,2,0,0,0,0|1,0,0]=3 2138 B8R0.3 CCCC(C)C(=O)NC 11a_106832991635_100000210906 [0,2,0,0,0,0|2,0,0]=4 2139 B8R0.3 CCCC(C)C(=O)NC 1626a_100102657272_100000210906 [0,2,0,0,0,0|2,0,0]=4 2140 B8R0.3 CCCC(C)C(=O)NC 240690a_100102657272_100000210906 [0,2,0,0,0,0|2,0,0]=4 2141 B8R0.3 CCCC(C)C(=O)NC 527a_100102657272_100000210906 [0,2,0,0,0,0|2,0,0]=4 2142 B8R0.3 CCCN(C)C(=O)CO 240690a_100000747261_100000210174 [0,2,0,0,0,0|2,0,0]=4 2143 B8R0.3 CCCN(C)C(=O)CO 527a_100000747261_100000210174 [0,2,0,0,0,0|2,0,0]=4 2144 B8R0.3 CCC[C@H](O)C(=O)CC 1458a_100009822183_100000210202 [0,2,0,0,0,0|2,0,0]=4 2145 B8R0.3 CCC[C@H](O)C(=O)CF 1458a_100009822183_100015361967 [0,2,0,0,0,0|2,0,0]=4 2146 B8R0.3 CCC[C@H](O)C(=O)NC 240690a_100102657272_100009822183 [0,2,0,0,0,0|2,0,0]=4 2147 B8R0.3 CCNC(C)C(=O)OC 2230a_100015525214_100000211248 [0,2,0,0,0,0|2,0,0]=4 2148 B8R0.3 CCOC(C)C(=O)OC 34a_100011215400_100000210202 [0,2,0,0,0,0|2,0,0]=4 2149 B8R0.3 CCOC(C)C(=O)OC 34a_100121572206_100000211248 [0,2,0,0,0,0|2,0,0]=4 2150 B8R0.3 CCSC(C)C(=O)OC 62a_100000210202_100000211248 [0,2,0,0,0,0|2,0,0]=4 2151 B8R0.3 CCSC(C)C(=O)OC 62a_100000211248_100000210202 [0,2,0,0,0,0|2,0,0]=4 2152 B8R0.3 CNC(=O)C(C)CN[13CH3] 2230a_100015187722_200025704644 [0,2,0,0,0,0|2,0,0]=4 2153 B8R0.3 CNC(=O)C(C)CN[13CH3] 34a_100015187722_200025704644 [0,2,0,0,0,0|2,0,0]=4 2154 B8R0.3 CNC(=O)C(C)COC 11a_106832991635_100000751857 [0,2,0,0,0,0|1,1,0]=4 2155 B8R0.3 CNC(=O)C(C)COC 1626a_100102657272_100000751857 [0,2,0,0,0,0|1,1,0]=4 2156 B8R0.3 CNC(=O)C(C)COC 240690a_100102657272_100000751857 [0,2,0,0,0,0|1,1,0]=4 2157 B8R0.3 CNC(=O)C(C)COC 527a_100102657272_100000751857 [0,2,0,0,0,0|1,1,0]=4 2158 B8R0.3 CNC(=O)C(C)CSC 11a_106832991635_100000753918 [0,2,0,0,0,0|1,0,0]=3 2159 B8R0.3 CNC(=O)C(C)CSC 1626a_100102657272_100000753918 [0,2,0,0,0,0|1,0,0]=3 2160 B8R0.3 CNC(=O)C(C)CSC 240690a_100102657272_100000753918 [0,2,0,0,0,0|1,0,0]=3 2161 B8R0.3 CNC(=O)C(C)CSC 527a_100102657272_100000753918 [0,2,0,0,0,0|1,0,0]=3 2162 B8R0.3 CNCC(=O)C(=O)OC 34a_100102657272_100011610305 [0,2,0,0,0,0|1,0,1]=4 2163 B8R0.3 CNCC(C)C(=O)NC 2230a_100015187722_200000210301 [0,2,0,0,0,0|2,0,0]=4 2164 B8R0.3 CNCC(C)C(=O)NC 34a_100015187722_200000210301 [0,2,0,0,0,0|2,0,0]=4 2165 B8R0.3 CNCC(C)C(=O)OC 34a_100102657272_100000698445 [0,2,0,0,0,0|1,0,0]=3 2166 B8R0.3 COC(=O)C(=O)CSC 62a_100011610305_200000210301 [0,2,0,0,0,0|0,0,1]=3 2167 B8R0.3 COC(=O)C(=O)CSC 62a_200000210301_100011610305 [0,2,0,0,0,0|0,0,1]=3 2168 B8R0.3 COC(=O)C(=O)CS[13CH3] 62a_100011610305_200025704644 [0,2,0,0,0,0|0,0,1]=3 2169 B8R0.3 COC(=O)C(=O)CS[13CH3] 62a_200025704644_100011610305 [0,2,0,0,0,0|0,0,1]=3 2170 B8R0.3 COC(=O)C(C)CO[13CH3] 34a_100000749362_200025704644 [0,2,0,0,0,0|0,1,0]=3 2171 B8R0.3 COC(=O)C(C)CO[13CH3] 7a_100000749362_200025704644 [0,2,0,0,0,0|0,1,0]=3 2172 B8R0.3 COC(=O)C(C)CSC 62a_100000698445_200000210301 [0,2,0,0,0,0|0,0,0]=2 2173 B8R0.3 COC(=O)C(C)CSC 62a_200000210301_100000698445 [0,2,0,0,0,0|0,0,0]=2 2174 B8R0.3 COC(=O)C(C)CS[13CH3] 62a_100000698445_200025704644 [0,2,0,0,0,0|0,0,0]=2 2175 B8R0.3 COC(=O)C(C)CS[13CH3] 62a_200025704644_100000698445 [0,2,0,0,0,0|0,0,0]=2 2176 B8R0.3 COC(=O)C(F)CO[13CH3] 34a_200009849844_200025704644 [0,2,0,0,0,0|0,1,0]=3 2177 B8R0.3 COC(=O)[C@H](N)CO[13CH3] 34a_100000003586_200025704644 [0,2,0,0,0,0|0,1,0]=3 2178 B8R0.3 COCC(=O)C(=O)OC 34a_100138415774_100011610305 [0,2,0,0,0,0|0,1,1]=4 2179 B8R0.3 COCC(C)C(=O)CF 1458a_100000751857_100015361967 [0,2,0,0,0,0|1,1,0]=4 2180 B8R0.3 COCC(C)C(=O)CO 1458a_100000210174_100000765312 [0,2,0,0,0,0|0,1,0]=3 2181 B8R0.3 COCC(C)C(=O)OC 34a_100000749362_200000210301 [0,2,0,0,0,0|0,1,0]=3 2182 B8R0.3 COCC(C)C(=O)OC 34a_100138415774_100000698445 [0,2,0,0,0,0|0,1,0]=3 2183 B8R0.3 COCC(C)C(=O)OC 7a_100000749362_200000210301 [0,2,0,0,0,0|0,1,0]=3 2184 B8R0.3 COCC(F)C(=O)OC 34a_200009849844_200000210301 [0,2,0,0,0,0|0,1,0]=3 2185 B8R0.3 COCC(N)C(=O)NN 34a_100016989258_200000210301 [0,2,0,0,0,0|1,1,0]=4 2186 B8R0.3 COC[C@@H](N)C(=O)OC 34a_100000003586_200000210301 [0,2,0,0,0,0|0,1,0]=3 2187 B8R0.3 CSCC(C)C(=O)CF 1458a_100000753918_100015361967 [0,2,0,0,0,0|1,0,0]=3 2188 B8R0.3 [13CH3]OCC(N)C(=O)NN 34a_100016989258_200025704644 [0,2,0,0,0,0|1,1,0]=4 2189 B8R0.6 C#CC(=O)CCCCC 1458a_100000211873_100000210326 [0,2,0,0,0,0|2,0,0]=4 2190 B8R0.6 C#CC(=O)CCCCF 1458a_100000211873_100000729493 [0,2,0,0,0,0|2,0,0]=4 2191 B8R0.6 C#CC(=O)CCCCO 1458a_100000211873_100000210776 [0,2,0,0,0,0|2,0,0]=4 2192 B8R0.6 C#CC(=O)CCCOC 1458a_100000211873_100000740836 [0,2,0,0,0,0|1,1,0]=4 2193 B8R0.6 C#CC(=O)CCOCC 1458a_100000211873_100011215890 [0,2,0,0,0,0|1,1,0]=4 2194 B8R0.6 C#CC(=O)CCSCC 1458a_100000211873_100000757381 [0,2,0,0,0,0|1,0,0]=3 2195 B8R0.6 C#CCCCC(=O)CO 1458a_100000210174_100000731252 [0,2,0,0,0,0|1,0,1]=4 2196 B8R0.6 C#CCCNC(=O)CO 240690a_100000755551_100000210174 [0,2,0,0,0,0|1,0,1]=4 2197 B8R0.6 C#CCCNC(=O)CO 527a_100000755551_100000210174 [0,2,0,0,0,0|1,0,1]=4 2198 B8R0.6 C#CCNCC(=O)OC 34a_100000212058_100000747449 [0,2,0,0,0,0|1,0,1]=4 2199 B8R0.6 C#CCOCC(=O)OC 34a_100000210247_100000747449 [0,2,0,0,0,0|1,0,1]=4 2200 B8R0.6 C#CCSCC(=O)OC 62a_100000038162_100000747449 [0,2,0,0,0,0|1,0,1]=4 2201 B8R0.6 C=C(C#N)CSCSC 62a_100011218213_100000694840 [0,2,0,0,0,0|2,0,0]=4 2202 B8R0.6 C=CC(=O)CCCCC 1458a_100000185746_100000210326 [0,2,0,0,0,0|2,0,0]=4 2203 B8R0.6 C=CC(=O)CCCCF 1458a_100000185746_100000729493 [0,2,0,0,0,0|2,0,0]=4 2204 B8R0.6 C=CC(=O)CCCCO 1458a_100000185746_100000210776 [0,2,0,0,0,0|2,0,0]=4 2205 B8R0.6 C=CC(=O)CCCOC 1458a_100000185746_100000740836 [0,2,0,0,0,0|1,1,0]=4 2206 B8R0.6 C=CC(=O)CCOCC 1458a_100000185746_100011215890 [0,2,0,0,0,0|1,1,0]=4 2207 B8R0.6 C=CC(=O)CCSCC 1458a_100000185746_100000757381 [0,2,0,0,0,0|1,0,0]=3 2208 B8R0.6 C=CC(=O)NCCCC 1626a_100000102301_100000185746 [0,2,0,0,0,0|2,0,0]=4 2209 B8R0.6 C=CC(=O)NCCCC 240690a_100000102301_200121576911 [0,2,0,0,0,0|2,0,0]=4 2210 B8R0.6 C=CC(=O)NCCNC 2230a_114873766552_200000210301 [0,2,0,0,0,0|2,0,0]=4 2211 B8R0.6 C=CC(=O)NCCN[13CH3] 2230a_114873766552_200025704644 [0,2,0,0,0,0|2,0,0]=4 2212 B8R0.6 C=CC(=O)NCCOC 1626a_100000209980_100000185746 [0,2,0,0,0,0|1,1,0]=4 2213 B8R0.6 C=CC(=O)NCCOC 240690a_100000209980_200121576911 [0,2,0,0,0,0|1,1,0]=4 2214 B8R0.6 C=CC(=O)NCCOC 34a_100011304386_200000210301 [0,2,0,0,0,0|1,1,0]=4 2215 B8R0.6 C=CC(=O)NCCO[13CH3] 34a_100011304386_200025704644 [0,2,0,0,0,0|1,1,0]=4 2216 B8R0.6 C=CC(=O)NCCSC 1626a_100020590264_100000185746 [0,2,0,0,0,0|1,0,0]=3 2217 B8R0.6 C=CC(=O)NCCSC 240690a_100020590264_200121576911 [0,2,0,0,0,0|1,0,0]=3 2218 B8R0.6 C=CC(=O)OCCNC 2230a_106832991635_100009813456 [0,2,0,0,0,0|2,0,0]=4 2219 B8R0.6 C=CC(=O)OCCNC 34a_100102657272_100009813456 [0,2,0,0,0,0|2,0,0]=4 2220 B8R0.6 C=CC(=O)OCCNC 7a_106832991635_100009813456 [0,2,0,0,0,0|2,0,0]=4 2221 B8R0.6 C=CC(=O)OCCOC 34a_100138415774_100009813456 [0,2,0,0,0,0|1,1,0]=4 2222 B8R0.6 C=CC(=O)OCCSC 62a_100009813456_200000210301 [0,2,0,0,0,0|1,0,0]=3 2223 B8R0.6 C=CC(=O)OCCSC 62a_200000210301_100009813456 [0,2,0,0,0,0|1,0,0]=3 2224 B8R0.6 C=CC(=O)OCCS[13CH3] 62a_100009813456_200025704644 [0,2,0,0,0,0|1,0,0]=3 2225 B8R0.6 C=CC(=O)OCCS[13CH3] 62a_200025704644_100009813456 [0,2,0,0,0,0|1,0,0]=3 2226 B8R0.6 C=CC(O)CSCSC 62a_100000730141_100011218213 [0,2,0,0,0,0|1,0,1]=4 2227 B8R0.6 C=CC(O)CSCSC 62a_100011218213_100000730141 [0,2,0,0,0,0|1,0,1]=4 2228 B8R0.6 C=CCCCC(=O)CO 1458a_100000210174_100000757094 [0,2,0,0,0,0|1,0,1]=4 2229 B8R0.6 C=CCCNC(=O)CO 240690a_100015191253_100000210174 [0,2,0,0,0,0|1,0,1]=4 2230 B8R0.6 C=CCCNC(=O)CO 527a_100015191253_100000210174 [0,2,0,0,0,0|1,0,1]=4 2231 B8R0.6 C=CCNCC(=O)OC 2230a_100020586998_100000747449 [0,2,0,0,0,0|1,0,1]=4 2232 B8R0.6 C=CCOCC(=O)OC 34a_200000210373_100000747449 [0,2,0,0,0,0|1,0,1]=4 2233 B8R0.6 C=CCSCC(=O)OC 62a_100000210623_100000747449 [0,2,0,0,0,0|1,0,1]=4 2234 B8R0.6 C=CCSCC(=O)OC 62a_100000747449_100000210623 [0,2,0,0,0,0|1,0,1]=4 2235 B8R0.6 C=COCCC(=O)CO 1458a_100000210174_100000039644 [0,2,0,0,0,0|0,1,1]=4 2236 B8R0.6 CC#CCNC(=O)CO 527a_100000685387_100000210174 [0,2,0,0,0,0|1,0,1]=4 2237 B8R0.6 CC/C=C\CC(=O)CO 1458a_100000210174_100103147603 [0,2,0,0,0,0|1,0,1]=4 2238 B8R0.6 CCC#CCC(=O)CO 1458a_100000210174_100009813939 [0,2,0,0,0,0|1,0,1]=4 2239 B8R0.6 CCC(=O)CCCCF 1458a_100000210414_100000729493 [0,2,0,0,0,0|2,0,0]=4 2240 B8R0.6 CCC(=O)CCCCO 1458a_100000210414_100000210776 [0,2,0,0,0,0|2,0,0]=4 2241 B8R0.6 CCC(=O)CCCCO 1458a_100000695505_100000210202 [0,2,0,0,0,0|2,0,0]=4 2242 B8R0.6 CCC(=O)CCCOC 1458a_100000210414_100000740836 [0,2,0,0,0,0|1,1,0]=4 2243 B8R0.6 CCC(=O)CCCOC 1458a_100000741012_100000210202 [0,2,0,0,0,0|1,1,0]=4 2244 B8R0.6 CCC(=O)CCCSC 1458a_100000173376_100000210202 [0,2,0,0,0,0|1,0,0]=3 2245 B8R0.6 CCC(=O)COCSC 34a_100000725409_100011218213 [0,2,0,0,0,0|1,0,0]=3 2246 B8R0.6 CCC(=O)CSCOC 62a_100000747405_100000766300 [0,2,0,0,0,0|1,1,0]=4 2247 B8R0.6 CCC(=O)CSCOC 62a_100000766300_100000747405 [0,2,0,0,0,0|1,1,0]=4 2248 B8R0.6 CCC(=O)CSCSC 62a_100000747405_100011218213 [0,2,0,0,0,0|1,0,0]=3 2249 B8R0.6 CCC(=O)CSCSC 62a_100011218213_100000747405 [0,2,0,0,0,0|1,0,0]=3 2250 B8R0.6 CCC(=O)NCCNC 34a_100132302217_200000210301 [0,2,0,0,0,0|2,0,0]=4 2251 B8R0.6 CCC(=O)NCCN[13CH3] 34a_100132302217_200025704644 [0,2,0,0,0,0|2,0,0]=4 2252 B8R0.6 CCC(=O)NCCOC 1626a_100000209980_100000210414 [0,2,0,0,0,0|1,1,0]=4 2253 B8R0.6 CCC(=O)NCCOC 240690a_100000209980_100000210414 [0,2,0,0,0,0|1,1,0]=4 2254 B8R0.6 CCC(=O)NCCOC 34a_200000158885_200000210301 [0,2,0,0,0,0|1,1,0]=4 2255 B8R0.6 CCC(=O)NCCOC 527a_100000209980_100000210414 [0,2,0,0,0,0|1,1,0]=4 2256 B8R0.6 CCC(=O)NCCOC 7a_200000158885_200000210301 [0,2,0,0,0,0|1,1,0]=4 2257 B8R0.6 CCC(=O)NCCO[13CH3] 34a_200000158885_200025704644 [0,2,0,0,0,0|1,1,0]=4 2258 B8R0.6 CCC(=O)NCCO[13CH3] 7a_200000158885_200025704644 [0,2,0,0,0,0|1,1,0]=4 2259 B8R0.6 CCC(=O)NCCSC 11a_100020590264_100000210414 [0,2,0,0,0,0|1,0,0]=3 2260 B8R0.6 CCC(=O)NCCSC 1626a_100020590264_100000210414 [0,2,0,0,0,0|1,0,0]=3 2261 B8R0.6 CCC(=O)NCCSC 240690a_100020590264_100000210414 [0,2,0,0,0,0|1,0,0]=3 2262 B8R0.6 CCC(=O)NCCSC 527a_100020590264_100000210414 [0,2,0,0,0,0|1,0,0]=3 2263 B8R0.6 CCC(=O)OCCOC 7a_200000031056_200000210301 [0,2,0,0,0,0|1,1,0]=4 2264 B8R0.6 CCC(=O)OCCO[13CH3] 7a_200000031056_200025704644 [0,2,0,0,0,0|1,1,0]=4 2265 B8R0.6 CCC(O)CNCSC 2230a_100011218483_100011218213 [0,2,0,0,0,0|1,0,1]=4 2266 B8R0.6 CCC(O)CSCSC 62a_100011218213_100011218378 [0,2,0,0,0,0|1,0,1]=4 2267 B8R0.6 CCC(O)CSCSC 62a_100011218378_100011218213 [0,2,0,0,0,0|1,0,1]=4 2268 B8R0.6 CCCCCC(=O)CC 1458a_100000210414_100000210326 [0,2,0,0,0,0|2,0,0]=4 2269 B8R0.6 CCCCCC(=O)CC 1458a_100000212188_100000210202 [0,2,0,0,0,0|2,0,0]=4 2270 B8R0.6 CCCCCC(=O)CF 1458a_100000212188_100015361967 [0,2,0,0,0,0|2,0,0]=4 2271 B8R0.6 CCCCCC(=O)CO 1458a_100000210174_100000210326 [0,2,0,0,0,0|1,0,0]=3 2272 B8R0.6 CCCCCC(=O)NC 11a_106832991635_100000212188 [0,2,0,0,0,0|2,0,0]=4 2273 B8R0.6 CCCCCC(=O)NC 1626a_100102657272_100000212188 [0,2,0,0,0,0|2,0,0]=4 2274 B8R0.6 CCCCCC(=O)NC 240690a_100102657272_100000212188 [0,2,0,0,0,0|2,0,0]=4 2275 B8R0.6 CCCCCC(=O)NC 527a_100102657272_100000212188 [0,2,0,0,0,0|2,0,0]=4 2276 B8R0.6 CCCCNC(=O)CC 11a_100000102301_100000210414 [0,2,0,0,0,0|2,0,0]=4 2277 B8R0.6 CCCCNC(=O)CC 1626a_100000102301_100000210414 [0,2,0,0,0,0|2,0,0]=4 2278 B8R0.6 CCCCNC(=O)CC 240690a_100000102301_100000210414 [0,2,0,0,0,0|2,0,0]=4 2279 B8R0.6 CCCCNC(=O)CC 527a_100000102301_100000210414 [0,2,0,0,0,0|2,0,0]=4 2280 B8R0.6 CCCCNC(=O)CO 240690a_100000102301_100000210174 [0,2,0,0,0,0|1,0,0]=3 2281 B8R0.6 CCCCNC(=O)CO 527a_100000102301_100000210174 [0,2,0,0,0,0|1,0,0]=3 2282 B8R0.6 CCCCNC(=O)NC 2708a_100000102301_106832991635 [0,2,0,0,0,0|2,0,0]=4 2283 B8R0.6 CCCCNC(=O)NC 2708a_100102657272_100000102301 [0,2,0,0,0,0|2,0,0]=4 2284 B8R0.6 CCCCNC(=O)NC 273464a_100000102301_100102657272 [0,2,0,0,0,0|2,0,0]=4 2285 B8R0.6 CCCCNC(=O)NC 273464a_100102657272_100000102301 [0,2,0,0,0,0|2,0,0]=4 2286 B8R0.6 CCCCNC(=O)NC 512a_100000102301_100102657272 [0,2,0,0,0,0|2,0,0]=4 2287 B8R0.6 CCCCNC(=O)NC 512a_106832991638_100000102301 [0,2,0,0,0,0|2,0,0]=4 2288 B8R0.6 CCCNCC(=O)NC 2230a_100000693194_100000210303 [0,2,0,0,0,0|2,0,0]=4 2289 B8R0.6 CCCNNC(=O)CO 22a_100000740057_100000210174 [0,2,0,0,0,0|2,0,0]=4 2290 B8R0.6 CCCOCC(=O)CC 1458a_100000745993_100000210202 [0,2,0,0,0,0|2,0,0]=4 2291 B8R0.6 CCCOCC(=O)CC 34a_100000725409_100000210303 [0,2,0,0,0,0|2,0,0]=4 2292 B8R0.6 CCCOCC(=O)CF 1458a_100000745993_100015361967 [0,2,0,0,0,0|2,0,0]=4 2293 B8R0.6 CCCOCC(=O)NC 11a_106832991635_100000745993 [0,2,0,0,0,0|2,0,0]=4 2294 B8R0.6 CCCOCC(=O)NC 1626a_100102657272_100000745993 [0,2,0,0,0,0|2,0,0]=4 2295 B8R0.6 CCCOCC(=O)NC 240690a_100102657272_100000745993 [0,2,0,0,0,0|2,0,0]=4 2296 B8R0.6 CCCOCC(=O)NC 34a_100000210258_100000183359 [0,2,0,0,0,0|2,0,0]=4 2297 B8R0.6 CCCOCC(=O)NC 34a_100000750040_100000210303 [0,2,0,0,0,0|2,0,0]=4 2298 B8R0.6 CCCOCC(=O)NC 527a_100102657272_100000745993 [0,2,0,0,0,0|2,0,0]=4 2299 B8R0.6 CCCOCC(=O)OC 34a_100000210258_100000747449 [0,2,0,0,0,0|1,0,0]=3 2300 B8R0.6 CCCSCC(=O)CC 1458a_100000217233_100000210202 [0,2,0,0,0,0|2,0,0]=4 2301 B8R0.6 CCCSCC(=O)CC 62a_100000210303_100000747405 [0,2,0,0,0,0|2,0,0]=4 2302 B8R0.6 CCCSCC(=O)CC 62a_100000747405_100000210303 [0,2,0,0,0,0|2,0,0]=4 2303 B8R0.6 CCCSCC(=O)CF 1458a_100000217233_100015361967 [0,2,0,0,0,0|2,0,0]=4 2304 B8R0.6 CCCSCC(=O)NC 11a_106832991635_100000217233 [0,2,0,0,0,0|2,0,0]=4 2305 B8R0.6 CCCSCC(=O)NC 1626a_100102657272_100000217233 [0,2,0,0,0,0|2,0,0]=4 2306 B8R0.6 CCCSCC(=O)NC 240690a_100102657272_100000217233 [0,2,0,0,0,0|2,0,0]=4 2307 B8R0.6 CCCSCC(=O)NC 527a_100102657272_100000217233 [0,2,0,0,0,0|2,0,0]=4 2308 B8R0.6 CCCSCC(=O)NC 62a_100000183359_100000210303 [0,2,0,0,0,0|2,0,0]=4 2309 B8R0.6 CCCSCC(=O)NC 62a_100000210303_100000183359 [0,2,0,0,0,0|2,0,0]=4 2310 B8R0.6 CCCSCC(=O)OC 62a_100000210303_100000747449 [0,2,0,0,0,0|1,0,0]=3 2311 B8R0.6 CCCSCC(=O)OC 62a_100000747449_100000210303 [0,2,0,0,0,0|1,0,0]=3 2312 B8R0.6 CCNCCC(=O)NC 2230a_100000738227_100000210202 [0,2,0,0,0,0|2,0,0]=4 2313 B8R0.6 CCNCCC(=O)NC 2230a_100015525214_100000737683 [0,2,0,0,0,0|2,0,0]=4 2314 B8R0.6 CCNCCC(=O)NC 34a_100000738227_100000210202 [0,2,0,0,0,0|2,0,0]=4 2315 B8R0.6 CCNCCC(=O)OC 2230a_100015525214_100000204255 [0,2,0,0,0,0|1,0,0]=3 2316 B8R0.6 CCOCCC(=NO)N 34a_100000749954_100000210202 [0,2,0,0,0,0|1,1,0]=4 2317 B8R0.6 CCOCCC(=O)CC 1458a_100000210414_100011215890 [0,2,0,0,0,0|1,1,0]=4 2318 B8R0.6 CCOCCC(=O)CC 1458a_100000749530_100000210202 [0,2,0,0,0,0|1,1,0]=4 2319 B8R0.6 CCOCCC(=O)CF 1458a_100000749530_100015361967 [0,2,0,0,0,0|1,1,0]=4 2320 B8R0.6 CCOCCC(=O)CO 1458a_100000210174_100011215890 [0,2,0,0,0,0|0,1,0]=3 2321 B8R0.6 CCOCCC(=O)NC 11a_106832991635_100000749530 [0,2,0,0,0,0|1,1,0]=4 2322 B8R0.6 CCOCCC(=O)NC 1626a_100102657272_100000749530 [0,2,0,0,0,0|1,1,0]=4 2323 B8R0.6 CCOCCC(=O)NC 240690a_100102657272_100000749530 [0,2,0,0,0,0|1,1,0]=4 2324 B8R0.6 CCOCCC(=O)NC 34a_100000754576_100000210202 [0,2,0,0,0,0|1,1,0]=4 2325 B8R0.6 CCOCCC(=O)NC 34a_100121572206_100012179268 [0,2,0,0,0,0|1,1,0]=4 2326 B8R0.6 CCOCCC(=O)NC 527a_100102657272_100000749530 [0,2,0,0,0,0|1,1,0]=4 2327 B8R0.6 CCOCCC(=O)OC 34a_100121572206_100000742370 [0,2,0,0,0,0|0,1,0]=3 2328 B8R0.6 CCSCCC(=O)CC 1458a_100000210414_100000757381 [0,2,0,0,0,0|1,0,0]=3 2329 B8R0.6 CCSCCC(=O)CC 1458a_100000230768_100000210202 [0,2,0,0,0,0|1,0,0]=3 2330 B8R0.6 CCSCCC(=O)CF 1458a_100000230768_100015361967 [0,2,0,0,0,0|1,0,0]=3 2331 B8R0.6 CCSCCC(=O)CO 1458a_100000210174_100000757381 [0,2,0,0,0,0|0,0,0]=2 2332 B8R0.6 CCSCCC(=O)NC 11a_106832991635_100000230768 [0,2,0,0,0,0|1,0,0]=3 2333 B8R0.6 CCSCCC(=O)NC 1626a_100102657272_100000230768 [0,2,0,0,0,0|1,0,0]=3 2334 B8R0.6 CCSCCC(=O)NC 240690a_100102657272_100000230768 [0,2,0,0,0,0|1,0,0]=3 2335 B8R0.6 CCSCCC(=O)NC 527a_100102657272_100000230768 [0,2,0,0,0,0|1,0,0]=3 2336 B8R0.6 CCSCCC(=O)NC 62a_100000210202_100000737683 [0,2,0,0,0,0|1,0,0]=3 2337 B8R0.6 CCSCCC(=O)NC 62a_100000737683_100000210202 [0,2,0,0,0,0|1,0,0]=3 2338 B8R0.6 CCSCCC(=O)OC 62a_100000204255_100000210202 [0,2,0,0,0,0|0,0,0]=2 2339 B8R0.6 CCSCCC(=O)OC 62a_100000210202_100000204255 [0,2,0,0,0,0|0,0,0]=2 2340 B8R0.6 CCSCOC(=O)OC 62a_100000210202_100000139417 [0,2,0,0,0,0|1,0,0]=3 2341 B8R0.6 CNC(=O)CCCCO 1626a_100102657272_100000695505 [0,2,0,0,0,0|2,0,0]=4 2342 B8R0.6 CNC(=O)CCCN[13CH3] 2230a_100000740002_200025704644 [0,2,0,0,0,0|2,0,0]=4 2343 B8R0.6 CNC(=O)CCCN[13CH3] 34a_100000740002_200025704644 [0,2,0,0,0,0|2,0,0]=4 2344 B8R0.6 CNC(=O)CCCOC 11a_106832991635_100000741012 [0,2,0,0,0,0|1,1,0]=4 2345 B8R0.6 CNC(=O)CCCOC 1626a_100102657272_100000741012 [0,2,0,0,0,0|1,1,0]=4 2346 B8R0.6 CNC(=O)CCCOC 240690a_100102657272_100000741012 [0,2,0,0,0,0|1,1,0]=4 2347 B8R0.6 CNC(=O)CCCOC 34a_100138415774_100000741757 [0,2,0,0,0,0|1,1,0]=4 2348 B8R0.6 CNC(=O)CCCOC 527a_100102657272_100000741012 [0,2,0,0,0,0|1,1,0]=4 2349 B8R0.6 CNC(=O)CCCSC 11a_106832991635_100000173376 [0,2,0,0,0,0|1,0,0]=3 2350 B8R0.6 CNC(=O)CCCSC 1626a_100102657272_100000173376 [0,2,0,0,0,0|1,0,0]=3 2351 B8R0.6 CNC(=O)CCCSC 240690a_100102657272_100000173376 [0,2,0,0,0,0|1,0,0]=3 2352 B8R0.6 CNC(=O)CCCSC 527a_100102657272_100000173376 [0,2,0,0,0,0|1,0,0]=3 2353 B8R0.6 CNC(=O)CCCSC 62a_100000741757_200000210301 [0,2,0,0,0,0|1,0,0]=3 2354 B8R0.6 CNC(=O)CCCSC 62a_200000210301_100000741757 [0,2,0,0,0,0|1,0,0]=3 2355 B8R0.6 CNC(=O)CCCS[13CH3] 62a_100000741757_200025704644 [0,2,0,0,0,0|1,0,0]=3 2356 B8R0.6 CNC(=O)CCCS[13CH3] 62a_200025704644_100000741757 [0,2,0,0,0,0|1,0,0]=3 2357 B8R0.6 CNC(=O)CCNCF 34a_100000738227_100015361967 [0,2,0,0,0,0|2,0,0]=4 2358 B8R0.6 CNC(=O)CCOCF 34a_100000754576_100015361967 [0,2,0,0,0,0|1,1,0]=4 2359 B8R0.6 CNC(=O)CCSCF 62a_100000737683_100015361967 [0,2,0,0,0,0|1,0,0]=3 2360 B8R0.6 CNC(=O)CCSCF 62a_100015361967_100000737683 [0,2,0,0,0,0|1,0,0]=3 2361 B8R0.6 CNC(=O)CNCOC 2230a_100000693194_100000766300 [0,2,0,0,0,0|1,1,0]=4 2362 B8R0.6 CNC(=O)CNCSC 2230a_100000693194_100011218213 [0,2,0,0,0,0|1,0,0]=3 2363 B8R0.6 CNC(=O)COCSC 34a_100000750040_100011218213 [0,2,0,0,0,0|1,0,0]=3 2364 B8R0.6 CNC(=O)CSCOC 62a_100000183359_100000766300 [0,2,0,0,0,0|1,1,0]=4 2365 B8R0.6 CNC(=O)CSCOC 62a_100000766300_100000183359 [0,2,0,0,0,0|1,1,0]=4 2366 B8R0.6 CNC(=O)CSCSC 62a_100000183359_100011218213 [0,2,0,0,0,0|1,0,0]=3 2367 B8R0.6 CNC(=O)CSCSC 62a_100011218213_100000183359 [0,2,0,0,0,0|1,0,0]=3 2368 B8R0.6 CNC(=O)NCCN[13CH3] 34a_100015205895_200025704644 [0,2,0,0,0,0|2,0,0]=4 2369 B8R0.6 CNC(=O)NCCOC 2708a_100102657272_100000209980 [0,2,0,0,0,0|1,1,0]=4 2370 B8R0.6 CNC(=O)NCCOC 273464a_100000209980_100102657272 [0,2,0,0,0,0|1,1,0]=4 2371 B8R0.6 CNC(=O)NCCOC 273464a_100102657272_100000209980 [0,2,0,0,0,0|1,1,0]=4 2372 B8R0.6 CNC(=O)NCCSC 2708a_100020590264_106832991635 [0,2,0,0,0,0|1,0,0]=3 2373 B8R0.6 CNC(=O)NCCSC 2708a_100102657272_100020590264 [0,2,0,0,0,0|1,0,0]=3 2374 B8R0.6 CNC(=O)NCCSC 273464a_100020590264_100102657272 [0,2,0,0,0,0|1,0,0]=3 2375 B8R0.6 CNC(=O)NCCSC 273464a_100102657272_100020590264 [0,2,0,0,0,0|1,0,0]=3 2376 B8R0.6 CNC(=O)NCCSC 512a_100020590264_100102657272 [0,2,0,0,0,0|1,0,0]=3 2377 B8R0.6 CNC(=O)NCCSC 512a_106832991638_100020590264 [0,2,0,0,0,0|1,0,0]=3 2378 B8R0.6 CNC(=O)OCCOC 34a_100138415774_200011997002 [0,2,0,0,0,0|1,1,0]=4 2379 B8R0.6 CNC(=O)OCCSC 62a_200000210301_200011997002 [0,2,0,0,0,0|1,0,0]=3 2380 B8R0.6 CNC(=O)OCCSC 62a_200011997002_200000210301 [0,2,0,0,0,0|1,0,0]=3 2381 B8R0.6 CNC(=O)OCCS[13CH3] 62a_200011997002_200025704644 [0,2,0,0,0,0|1,0,0]=3 2382 B8R0.6 CNC(=O)OCCS[13CH3] 62a_200025704644_200011997002 [0,2,0,0,0,0|1,0,0]=3 2383 B8R0.6 CNC/C=C/C(=O)OC 2230a_106832991635_100000742655 [0,2,0,0,0,0|1,0,1]=4 2384 B8R0.6 CNC/C=C/C(=O)OC 34a_100102657272_100000742655 [0,2,0,0,0,0|1,0,1]=4 2385 B8R0.6 CNC/C=C/C(=O)OC 7a_106832991635_100000742655 [0,2,0,0,0,0|1,0,1]=4 2386 B8R0.6 CNCCCC(=O)NC 2230a_100000740002_200000210301 [0,2,0,0,0,0|2,0,0]=4 2387 B8R0.6 CNCCCC(=O)NC 2230a_106832991635_100000741757 [0,2,0,0,0,0|2,0,0]=4 2388 B8R0.6 CNCCCC(=O)NC 34a_100000740002_200000210301 [0,2,0,0,0,0|2,0,0]=4 2389 B8R0.6 CNCCCC(=O)NC 34a_100102657272_100000741757 [0,2,0,0,0,0|2,0,0]=4 2390 B8R0.6 CNCCCC(=O)NC 7a_106832991635_100000741757 [0,2,0,0,0,0|2,0,0]=4 2391 B8R0.6 CNCCCC(=O)OC 2230a_106832991635_100011218270 [0,2,0,0,0,0|1,0,0]=3 2392 B8R0.6 CNCCCC(=O)OC 34a_100102657272_100000742333 [0,2,0,0,0,0|1,0,0]=3 2393 B8R0.6 CNCCCC(=O)OC 7a_106832991635_100011218270 [0,2,0,0,0,0|1,0,0]=3 2394 B8R0.6 CNCCNC(=O)NC 34a_100015205895_200000210301 [0,2,0,0,0,0|2,0,0]=4 2395 B8R0.6 CNCCOC(=O)NC 34a_100102657272_200011997002 [0,2,0,0,0,0|2,0,0]=4 2396 B8R0.6 CNCCOC(=O)NC 7a_106832991635_200011997002 [0,2,0,0,0,0|2,0,0]=4 2397 B8R0.6 COC(=O)/C=C/CSC 62a_100000742655_200000210301 [0,2,0,0,0,0|0,0,1]=3 2398 B8R0.6 COC(=O)/C=C/CSC 62a_200000210301_100000742655 [0,2,0,0,0,0|0,0,1]=3 2399 B8R0.6 COC(=O)/C=C/CS[13CH3] 62a_100000742655_200025704644 [0,2,0,0,0,0|0,0,1]=3 2400 B8R0.6 COC(=O)/C=C/CS[13CH3] 62a_200025704644_100000742655 [0,2,0,0,0,0|0,0,1]=3 2401 B8R0.6 COC(=O)CCCSC 62a_100011218270_200000210301 [0,2,0,0,0,0|0,0,0]=2 2402 B8R0.6 COC(=O)CCCSC 62a_200000210301_100011218270 [0,2,0,0,0,0|0,0,0]=2 2403 B8R0.6 COC(=O)CCCS[13CH3] 62a_100011218270_200025704644 [0,2,0,0,0,0|0,0,0]=2 2404 B8R0.6 COC(=O)CCCS[13CH3] 62a_200025704644_100011218270 [0,2,0,0,0,0|0,0,0]=2 2405 B8R0.6 COC(=O)CCSCF 62a_100000204255_100015361967 [0,2,0,0,0,0|0,0,0]=2 2406 B8R0.6 COC(=O)CCSCF 62a_100015361967_100000204255 [0,2,0,0,0,0|0,0,0]=2 2407 B8R0.6 COC(=O)CNCCF 34a_100000724931_100000747449 [0,2,0,0,0,0|2,0,0]=4 2408 B8R0.6 COC(=O)CNCCO 2230a_100016997473_100000747449 [0,2,0,0,0,0|2,0,0]=4 2409 B8R0.6 COC(=O)CNCCO 34a_100016990907_100000747449 [0,2,0,0,0,0|2,0,0]=4 2410 B8R0.6 COC(=O)COCCBr 34a_100000211926_100000747449 [0,2,0,0,0,0|2,0,0]=4 2411 B8R0.6 COC(=O)COCCN 34a_100000210304_100000747449 [0,2,0,0,0,0|2,0,0]=4 2412 B8R0.6 COC(=O)CSCC#N 62a_100000747449_100011215382 [0,2,0,0,0,0|2,0,0]=4 2413 B8R0.6 COC(=O)CSCC#N 62a_100011215382_100000747449 [0,2,0,0,0,0|2,0,0]=4 2414 B8R0.6 COC(=O)CSCC=O 62a_100000747449_200015260668 [0,2,0,0,0,0|2,0,0]=4 2415 B8R0.6 COC(=O)CSCC=O 62a_200015260668_100000747449 [0,2,0,0,0,0|2,0,0]=4 2416 B8R0.6 COC(=O)CSCCF 62a_100000747449_100011217306 [0,2,0,0,0,0|2,0,0]=4 2417 B8R0.6 COC(=O)CSCCF 62a_100011217306_100000747449 [0,2,0,0,0,0|2,0,0]=4 2418 B8R0.6 COC(=O)CSCCO 62a_100000211926_100000747449 [0,2,0,0,0,0|2,0,0]=4 2419 B8R0.6 COC(=O)CSCCO 62a_100000747449_100000211926 [0,2,0,0,0,0|2,0,0]=4 2420 B8R0.6 COC(=O)CSCSC 62a_100000747449_100011218213 [0,2,0,0,0,0|0,0,0]=2 2421 B8R0.6 COC(=O)CSCSC 62a_100011218213_100000747449 [0,2,0,0,0,0|0,0,0]=2 2422 B8R0.6 COC(=O)NCCO[13CH3] 34a_100000757965_200025704644 [0,2,0,0,0,0|0,1,0]=3 2423 B8R0.6 COC(=O)OCCO[13CH3] 34a_100010262106_200025704644 [0,2,0,0,0,0|0,1,0]=3 2424 B8R0.6 COC(=O)OCSCF 62a_100015361967_100000139417 [0,2,0,0,0,0|1,0,0]=3 2425 B8R0.6 COC(C)COCSC 34a_100000690652_100011218213 [0,2,0,0,0,0|1,0,1]=4 2426 B8R0.6 COC(C)SCCSC 62a_100000212216_100009879195 [0,2,0,0,0,0|1,0,1]=4 2427 B8R0.6 COC(C)SCCSC 62a_100009879195_100000751147 [0,2,0,0,0,0|1,0,1]=4 2428 B8R0.6 COC/C=C/C(=O)OC 34a_100138415774_100000742655 [0,2,0,0,0,0|0,1,1]=4 2429 B8R0.6 COCCCC(=O)CF 1458a_100000741012_100015361967 [0,2,0,0,0,0|1,1,0]=4 2430 B8R0.6 COCCCC(=O)CO 1458a_100000210174_100000740836 [0,2,0,0,0,0|0,1,0]=3 2431 B8R0.6 COCCCC(=O)NN 34a_100000211488_200000210301 [0,2,0,0,0,0|1,1,0]=4 2432 B8R0.6 COCCCC(=O)OC 34a_100138415774_100000742333 [0,2,0,0,0,0|0,1,0]=3 2433 B8R0.6 COCCNC(=O)CO 240690a_100000209980_100000210174 [0,2,0,0,0,0|0,1,0]=3 2434 B8R0.6 COCCNC(=O)CO 527a_100000209980_100000210174 [0,2,0,0,0,0|0,1,0]=3 2435 B8R0.6 COCCNC(=O)OC 34a_100000757965_200000210301 [0,2,0,0,0,0|0,1,0]=3 2436 B8R0.6 COCCOC(=O)OC 34a_100010262106_200000210301 [0,2,0,0,0,0|0,1,0]=3 2437 B8R0.6 COCSCC(=O)OC 62a_100000747449_100000766300 [0,2,0,0,0,0|0,1,0]=3 2438 B8R0.6 COCSCC(=O)OC 62a_100000766300_100000747449 [0,2,0,0,0,0|0,1,0]=3 2439 B8R0.6 CO[C@H](C)CNCSC 2230a_100020591295_100011218213 [0,2,0,0,0,0|1,0,1]=4 2440 B8R0.6 CSCCCC(=O)CF 1458a_100000173376_100015361967 [0,2,0,0,0,0|1,0,0]=3 2441 B8R0.6 CSCCNC(=O)CO 240690a_100020590264_100000210174 [0,2,0,0,0,0|0,0,0]=2 2442 B8R0.6 CSCCNC(=O)CO 527a_100020590264_100000210174 [0,2,0,0,0,0|0,0,0]=2 2443 B8R0.6 CSCCNC(C)CO 2230a_100020590264_100012180447 [0,2,0,0,0,0|1,0,1]=4 2444 B8R0.6 CSCCN[C@H](C)CO 2230a_100000737577_100000751147 [0,2,0,0,0,0|1,0,1]=4 2445 B8R0.6 CSCCOC(C)CO 34a_100000230434_100012180447 [0,2,0,0,0,0|1,0,1]=4 2446 B8R0.6 CSCCOC(C)CO 7a_100000230434_100012180447 [0,2,0,0,0,0|1,0,1]=4 2447 B8R0.6 CSCCSC(C)CO 62a_100012180447_100000751147 [0,2,0,0,0,0|1,0,1]=4 2448 B8R0.6 CSCCS[C@H](C)CO 62a_100000212216_100016084084 [0,2,0,0,0,0|1,0,1]=4 2449 B8R0.6 CSCCS[C@H](C)CO 62a_100016084084_100000751147 [0,2,0,0,0,0|1,0,1]=4 2450 B8R0.6 CSCNCC(C)CO 34a_100000744482_100011218213 [0,2,0,0,0,0|1,0,1]=4 2451 B8R0.6 CSCNC[C@@H](F)CO 34a_100015665980_100011218213 [0,2,0,0,0,0|1,0,1]=4 2452 B8R0.6 CSCNC[C@H](O)CO 2230a_100020644852_100011218213 [0,2,0,0,0,0|0,0,2]=4 2453 B8R0.6 CSCSCC(O)CO 62a_100011218213_100011219619 [0,2,0,0,0,0|0,0,2]=4 2454 B8R0.6 CSCSCC(O)CO 62a_100011219619_100011218213 [0,2,0,0,0,0|0,0,2]=4 2455 B8R0.6 CSCSC[C@@H](C)CO 62a_100000059175_100011218213 [0,2,0,0,0,0|1,0,1]=4 2456 B8R0.6 CSCSC[C@@H](C)CO 62a_100011218213_100000059175 [0,2,0,0,0,0|1,0,1]=4 2457 B8R0.6 CSCSC[C@@H](O)CF 62a_100011218213_100015614560 [0,2,0,0,0,0|1,0,1]=4 2458 B8R0.6 CSCSC[C@@H](O)CF 62a_100015614560_100011218213 [0,2,0,0,0,0|1,0,1]=4 2459 B8R0.6 CSCSC[C@@H](O)CO 62a_100009815848_100011218213 [0,2,0,0,0,0|0,0,2]=4 2460 B8R0.6 CSCSC[C@@H](O)CO 62a_100011218213_100009815848 [0,2,0,0,0,0|0,0,2]=4 2461 B8R0.6 N#CCCCC(=O)CO 1458a_100000210174_100000211468 [0,2,0,0,0,0|1,0,1]=4 2462 B8R0.6 N#CCCNC(=O)CO 240690a_100000720768_100000210174 [0,2,0,0,0,0|2,0,0]=4 2463 B8R0.6 N#CCCNC(=O)CO 527a_100000720768_100000210174 [0,2,0,0,0,0|2,0,0]=4 2464 B8R0.6 NC(=NO)CCOCF 34a_100000749954_100015361967 [0,2,0,0,0,0|1,1,0]=4 2465 B8R0.6 O=C(CF)CCCCO 1458a_100000695505_100015361967 [0,2,0,0,0,0|2,0,0]=4 2466 B8R0.6 O=C(CO)CC#CCO 1458a_100000210174_200000047223 [0,2,0,0,0,0|1,0,1]=4 2467 B8R0.6 O=C(CO)CCCCF 1458a_100000210174_100000729493 [0,2,0,0,0,0|1,0,0]=3 2468 B8R0.6 O=C(CO)CCCCO 1458a_100000210174_100000210776 [0,2,0,0,0,0|1,0,0]=3 2469 B8R0.6 O=C(CO)NCCCF 240690a_100015189416_100000210174 [0,2,0,0,0,0|2,0,0]=4 2470 B8R0.6 O=C(CO)NCCCF 527a_100015189416_100000210174 [0,2,0,0,0,0|2,0,0]=4 2471 B8R0.6 O=C(CO)NCCCO 240690a_100000182051_100000210174 [0,2,0,0,0,0|2,0,0]=4 2472 B8R0.6 O=C(CO)NCCCO 527a_100000182051_100000210174 [0,2,0,0,0,0|2,0,0]=4 2473 B8R0.6 [13CH3]OCCCC(=O)NN 34a_100000211488_200025704644 [0,2,0,0,0,0|1,1,0]=4 2474 B8R0.8 C#CCCC(=O)C(O)O 1458a_100000233687_100000753159 [0,2,0,0,0,0|1,0,1]=4 2475 B8R0.8 C#CCCC(=O)[C@@H](C)O 1458a_100000717761_100000753159 [0,2,0,0,0,0|1,0,1]=4 2476 B8R0.8 C#CCCC(=O)[C@H](C)O 1458a_217856618621_100000753159 [0,2,0,0,0,0|1,0,1]=4 2477 B8R0.8 C#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000184674 [0,2,0,0,0,0|1,0,1]=4 2478 B8R0.8 C/C=C/CC(=O)C(O)O 1458a_100000233687_100102629194 [0,2,0,0,0,0|1,0,1]=4 2479 B8R0.8 C/C=C/CC(=O)[C@@H](C)O 1458a_100000717761_100102629194 [0,2,0,0,0,0|1,0,1]=4 2480 B8R0.8 C/C=C/CC(=O)[C@H](C)O 1458a_217856618621_100102629194 [0,2,0,0,0,0|1,0,1]=4 2481 B8R0.8 C=C(C)C(=O)CCCC 1458a_100000185857_100000210211 [0,2,0,0,0,0|2,0,0]=4 2482 B8R0.8 C=C(C)C(=O)CCOC 1458a_100000185857_100000233755 [0,2,0,0,0,0|1,1,0]=4 2483 B8R0.8 C=C(C)C(=O)CCSC 1458a_100000185857_100000751147 [0,2,0,0,0,0|1,0,0]=3 2484 B8R0.8 C=CCCC(=O)C(O)O 1458a_100000233687_100000754431 [0,2,0,0,0,0|1,0,1]=4 2485 B8R0.8 C=CCCC(=O)[C@@H](C)O 1458a_100000717761_100000754431 [0,2,0,0,0,0|1,0,1]=4 2486 B8R0.8 C=CCCC(=O)[C@H](C)O 1458a_217856618621_100000754431 [0,2,0,0,0,0|1,0,1]=4 2487 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,2,0,0,0,0|1,0,1]=4 2488 B8R0.8 CC#CCC(=O)C(O)O 1458a_100000233687_100000748600 [0,2,0,0,0,0|1,0,1]=4 2489 B8R0.8 CC#CCC(=O)[C@@H](C)O 1458a_100000717761_100000748600 [0,2,0,0,0,0|1,0,1]=4 2490 B8R0.8 CC#CCC(=O)[C@H](C)O 1458a_217856618621_100000748600 [0,2,0,0,0,0|1,0,1]=4 2491 B8R0.8 CC(=O)C(=O)CSCF 62a_100011261029_100015361967 [0,2,0,0,0,0|1,0,1]=4 2492 B8R0.8 CC(=O)C(=O)CSCF 62a_100015361967_100011261029 [0,2,0,0,0,0|1,0,1]=4 2493 B8R0.8 CC(=O)C(C)COCF 34a_100000032740_100015361967 [0,2,0,0,0,0|1,1,0]=4 2494 B8R0.8 CC(=O)C(C)COCF 7a_100000032740_100015361967 [0,2,0,0,0,0|1,1,0]=4 2495 B8R0.8 CC(C)C(=O)OCS[13CH3] 62a_100000139345_200025704644 [0,2,0,0,0,0|2,0,0]=4 2496 B8R0.8 CC(C)C(=O)OCS[13CH3] 62a_200025704644_100000139345 [0,2,0,0,0,0|2,0,0]=4 2497 B8R0.8 CC(CNCF)C(=O)O 269956a_100000749485_100015361967 [0,2,0,0,0,0|1,0,0]=3 2498 B8R0.8 CC=CCC(=O)C(O)O 1458a_100000233687_100000070051 [0,2,0,0,0,0|1,0,1]=4 2499 B8R0.8 CC=CCC(=O)[C@@H](C)O 1458a_100000717761_100000070051 [0,2,0,0,0,0|1,0,1]=4 2500 B8R0.8 CC=CCC(=O)[C@H](C)O 1458a_217856618621_100000070051 [0,2,0,0,0,0|1,0,1]=4 2501 B8R0.8 CCCCC(=O)C(C)C 1458a_100000210183_100000210206 [0,2,0,0,0,0|2,0,0]=4 2502 B8R0.8 CCCCC(=O)C(C)C 1458a_100000210198_100000210211 [0,2,0,0,0,0|2,0,0]=4 2503 B8R0.8 CCCCC(=O)C(C)F 1458a_100000062450_100000210211 [0,2,0,0,0,0|2,0,0]=4 2504 B8R0.8 CCCCC(=O)C(O)O 1458a_100000233687_100000210211 [0,2,0,0,0,0|1,0,0]=3 2505 B8R0.8 CCCCC(=O)N(C)C 11a_100102631434_100000210183 [0,2,0,0,0,0|2,0,0]=4 2506 B8R0.8 CCCCC(=O)N(C)C 1626a_100102631434_100000210183 [0,2,0,0,0,0|2,0,0]=4 2507 B8R0.8 CCCCC(=O)N(C)C 240690a_100102631434_100000210183 [0,2,0,0,0,0|2,0,0]=4 2508 B8R0.8 CCCCC(=O)N(C)C 527a_100102631434_100000210183 [0,2,0,0,0,0|2,0,0]=4 2509 B8R0.8 CCCCC(=O)[C@@H](C)O 1458a_100000717761_100000210211 [0,2,0,0,0,0|1,0,0]=3 2510 B8R0.8 CCCCC(=O)[C@H](C)O 1458a_217856618621_100000210211 [0,2,0,0,0,0|1,0,0]=3 2511 B8R0.8 CCCCC(C)C(=O)C 1458a_100000070787_200011215066 [0,2,0,0,0,0|2,0,0]=4 2512 B8R0.8 CCCCC(C)C(=O)C 1458a_100000725509_200000210301 [0,2,0,0,0,0|2,0,0]=4 2513 B8R0.8 CCCCC(C)C(=O)[13CH3] 1458a_100000725509_200025704644 [0,2,0,0,0,0|2,0,0]=4 2514 B8R0.8 CCCCC(O)C(=O)C 1458a_100000720857_200000210301 [0,2,0,0,0,0|1,0,1]=4 2515 B8R0.8 CCCCC(O)C(=O)[13CH3] 1458a_100000720857_200025704644 [0,2,0,0,0,0|1,0,1]=4 2516 B8R0.8 CCCCN(C)C(=O)C 11a_100000207549_100015343762 [0,2,0,0,0,0|2,0,0]=4 2517 B8R0.8 CCCCN(C)C(=O)C 1626a_100000207549_100015343762 [0,2,0,0,0,0|2,0,0]=4 2518 B8R0.8 CCCCN(C)C(=O)C 240690a_100000207549_100015343762 [0,2,0,0,0,0|2,0,0]=4 2519 B8R0.8 CCCCN(C)C(=O)C 527a_100000207549_100103153847 [0,2,0,0,0,0|2,0,0]=4 2520 B8R0.8 CCCNC(=O)C(O)O 240690a_100020643023_100000233687 [0,2,0,0,0,0|2,0,0]=4 2521 B8R0.8 CCCNC(=O)[C@@H](C)O 240690a_100020643023_100000717761 [0,2,0,0,0,0|2,0,0]=4 2522 B8R0.8 CCCNC(=O)[C@H](C)O 1626a_100020643023_217856618621 [0,2,0,0,0,0|2,0,0]=4 2523 B8R0.8 CCCNC(=O)[C@H](C)O 240690a_100020643023_217856618621 [0,2,0,0,0,0|2,0,0]=4 2524 B8R0.8 CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210207 [0,2,0,0,0,0|1,0,0]=3 2525 B8R0.8 CCCN[C@H](C)C(=O)N 2230a_100000119354_100000210303 [0,2,0,0,0,0|2,0,0]=4 2526 B8R0.8 CCCN[C@H](C)C(=O)N 34a_100000119354_100000210303 [0,2,0,0,0,0|2,0,0]=4 2527 B8R0.8 CCCOC(C)C(=O)C 34a_100000212229_100000210303 [0,2,0,0,0,0|2,0,0]=4 2528 B8R0.8 CCCOC(C)C(=O)N 34a_100000210258_100000702099 [0,2,0,0,0,0|2,0,0]=4 2529 B8R0.8 CCCOC(F)C(=O)N 34a_100000210258_100009813875 [0,2,0,0,0,0|2,0,0]=4 2530 B8R0.8 CCCOC(F)C(=O)[O-] 34a_100000210258_100020610796 [0,2,0,0,0,0|1,0,1]=4 2531 B8R0.8 CCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210303 [0,2,0,0,0,0|1,0,1]=4 2532 B8R0.8 CCCO[C@H](C)C(=O)N 34a_100000731257_100000210303 [0,2,0,0,0,0|2,0,0]=4 2533 B8R0.8 CCCO[C@H](C)C(=O)N 7a_100000731257_100000210303 [0,2,0,0,0,0|2,0,0]=4 2534 B8R0.8 CCCSC(C)C(=O)C 62a_100000210303_100009814033 [0,2,0,0,0,0|2,0,0]=4 2535 B8R0.8 CCCSC(C)C(=O)C 62a_100009814033_100000210303 [0,2,0,0,0,0|2,0,0]=4 2536 B8R0.8 CCCSC(C)C(=O)N 62a_100000210303_100000702099 [0,2,0,0,0,0|2,0,0]=4 2537 B8R0.8 CCCSC(C)C(=O)N 62a_100000702099_100000210303 [0,2,0,0,0,0|2,0,0]=4 2538 B8R0.8 CCCSC(F)C(=O)N 62a_100000210303_100009813875 [0,2,0,0,0,0|2,0,0]=4 2539 B8R0.8 CCCSC(F)C(=O)N 62a_100009813875_100000210303 [0,2,0,0,0,0|2,0,0]=4 2540 B8R0.8 CCCSC(F)C(=O)[O-] 62a_100000210303_100020610796 [0,2,0,0,0,0|1,0,1]=4 2541 B8R0.8 CCCSC(F)C(=O)[O-] 62a_100020610796_100000210303 [0,2,0,0,0,0|1,0,1]=4 2542 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [0,2,0,0,0,0|1,0,0]=3 2543 B8R0.8 CCNCC(F)C(=O)O 269956a_100000084737_100000210202 [0,2,0,0,0,0|1,0,0]=3 2544 B8R0.8 CCOCC(C)C(=O)C 34a_100000032740_100000210202 [0,2,0,0,0,0|1,1,0]=4 2545 B8R0.8 CCOCC(C)C(=O)C 7a_100000032740_100000210202 [0,2,0,0,0,0|1,1,0]=4 2546 B8R0.8 CCOC[C@H](N)C(=O)N 34a_100000729942_100000210202 [0,2,0,0,0,0|1,1,0]=4 2547 B8R0.8 CCSCC(=O)C(=O)C 62a_100000210202_100011261029 [0,2,0,0,0,0|1,0,1]=4 2548 B8R0.8 CCSCC(=O)C(=O)C 62a_100011261029_100000210202 [0,2,0,0,0,0|1,0,1]=4 2549 B8R0.8 CN(C)C(=O)CCN[13CH3] 2230a_100000738053_200025704644 [0,2,0,0,0,0|2,0,0]=4 2550 B8R0.8 CN(C)C(=O)CCO[13CH3] 34a_200000747469_200025704644 [0,2,0,0,0,0|1,1,0]=4 2551 B8R0.8 CN(C)C(=O)CCS[13CH3] 62a_100000737620_200025704644 [0,2,0,0,0,0|1,0,0]=3 2552 B8R0.8 CN(C)C(=O)CCS[13CH3] 62a_200025704644_100000737620 [0,2,0,0,0,0|1,0,0]=3 2553 B8R0.8 CNCCC(=O)N(C)C 2230a_100000738053_200000210301 [0,2,0,0,0,0|2,0,0]=4 2554 B8R0.8 CNCCC(=O)N(C)C 2230a_106832991635_100000737620 [0,2,0,0,0,0|2,0,0]=4 2555 B8R0.8 CNCCC(=O)N(C)C 7a_106832991635_100000737620 [0,2,0,0,0,0|2,0,0]=4 2556 B8R0.8 COCCC(=O)C(C)C 1458a_100000210198_100000233755 [0,2,0,0,0,0|1,1,0]=4 2557 B8R0.8 COCCC(=O)C(C)C 1458a_100000749529_100000210206 [0,2,0,0,0,0|1,1,0]=4 2558 B8R0.8 COCCC(=O)C(C)F 1458a_100000062450_100000233755 [0,2,0,0,0,0|1,1,0]=4 2559 B8R0.8 COCCC(=O)C(O)O 1458a_100000233687_100000233755 [0,2,0,0,0,0|0,1,0]=3 2560 B8R0.8 COCCC(=O)N(C)C 11a_100102631434_100000749529 [0,2,0,0,0,0|1,1,0]=4 2561 B8R0.8 COCCC(=O)N(C)C 1626a_100102631434_100000749529 [0,2,0,0,0,0|1,1,0]=4 2562 B8R0.8 COCCC(=O)N(C)C 240690a_100102631434_100000749529 [0,2,0,0,0,0|1,1,0]=4 2563 B8R0.8 COCCC(=O)N(C)C 34a_200000747469_200000210301 [0,2,0,0,0,0|1,1,0]=4 2564 B8R0.8 COCCC(=O)N(C)C 527a_100102631434_100000749529 [0,2,0,0,0,0|1,1,0]=4 2565 B8R0.8 COCCC(=O)[C@@H](C)O 1458a_100000717761_100000233755 [0,2,0,0,0,0|0,1,0]=3 2566 B8R0.8 COCCC(=O)[C@H](C)O 1458a_217856618621_100000233755 [0,2,0,0,0,0|0,1,0]=3 2567 B8R0.8 COCCN(C)C(=O)C 11a_100000743101_100015343762 [0,2,0,0,0,0|1,1,0]=4 2568 B8R0.8 COCCN(C)C(=O)C 1626a_100000743101_100015343762 [0,2,0,0,0,0|1,1,0]=4 2569 B8R0.8 COCCN(C)C(=O)C 240690a_100000743101_100015343762 [0,2,0,0,0,0|1,1,0]=4 2570 B8R0.8 COCCN(C)C(=O)C 527a_100000743101_100103153847 [0,2,0,0,0,0|1,1,0]=4 2571 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,2,0,0,0,0|0,1,0]=3 2572 B8R0.8 COCN[C@H](C)C(=O)N 2230a_100000119354_100000766300 [0,2,0,0,0,0|1,1,0]=4 2573 B8R0.8 COCSC(C)C(=O)C 62a_100000766300_100009814033 [0,2,0,0,0,0|1,1,0]=4 2574 B8R0.8 COCSC(C)C(=O)C 62a_100009814033_100000766300 [0,2,0,0,0,0|1,1,0]=4 2575 B8R0.8 COCSC(C)C(=O)N 62a_100000702099_100000766300 [0,2,0,0,0,0|1,1,0]=4 2576 B8R0.8 COCSC(C)C(=O)N 62a_100000766300_100000702099 [0,2,0,0,0,0|1,1,0]=4 2577 B8R0.8 COCSC(F)C(=O)N 62a_100000766300_100009813875 [0,2,0,0,0,0|1,1,0]=4 2578 B8R0.8 COCSC(F)C(=O)N 62a_100009813875_100000766300 [0,2,0,0,0,0|1,1,0]=4 2579 B8R0.8 COCSC(F)C(=O)[O-] 62a_100000766300_100020610796 [0,2,0,0,0,0|0,1,1]=4 2580 B8R0.8 COCSC(F)C(=O)[O-] 62a_100020610796_100000766300 [0,2,0,0,0,0|0,1,1]=4 2581 B8R0.8 CSCCC(=C(F)F)F 62a_100009813398_200000210301 [0,2,0,0,0,0|2,0,0]=4 2582 B8R0.8 CSCCC(=C(F)F)F 62a_200000210301_100009813398 [0,2,0,0,0,0|2,0,0]=4 2583 B8R0.8 CSCCC(=O)C(C)C 1458a_100000174002_100000210206 [0,2,0,0,0,0|1,0,0]=3 2584 B8R0.8 CSCCC(=O)C(C)C 1458a_100000210198_100000751147 [0,2,0,0,0,0|1,0,0]=3 2585 B8R0.8 CSCCC(=O)C(C)F 1458a_100000062450_100000751147 [0,2,0,0,0,0|1,0,0]=3 2586 B8R0.8 CSCCC(=O)C(O)O 1458a_100000233687_100000751147 [0,2,0,0,0,0|0,0,0]=2 2587 B8R0.8 CSCCC(=O)N(C)C 11a_100102631434_100000174002 [0,2,0,0,0,0|1,0,0]=3 2588 B8R0.8 CSCCC(=O)N(C)C 1626a_100102631434_100000174002 [0,2,0,0,0,0|1,0,0]=3 2589 B8R0.8 CSCCC(=O)N(C)C 240690a_100102631434_100000174002 [0,2,0,0,0,0|1,0,0]=3 2590 B8R0.8 CSCCC(=O)N(C)C 527a_100102631434_100000174002 [0,2,0,0,0,0|1,0,0]=3 2591 B8R0.8 CSCCC(=O)N(C)C 62a_100000737620_200000210301 [0,2,0,0,0,0|1,0,0]=3 2592 B8R0.8 CSCCC(=O)N(C)C 62a_200000210301_100000737620 [0,2,0,0,0,0|1,0,0]=3 2593 B8R0.8 CSCCC(=O)[C@@H](C)O 1458a_100000717761_100000751147 [0,2,0,0,0,0|0,0,0]=2 2594 B8R0.8 CSCCC(=O)[C@H](C)O 1458a_217856618621_100000751147 [0,2,0,0,0,0|0,0,0]=2 2595 B8R0.8 CSCCC(O)C(=O)C 1458a_100000685904_200000210301 [0,2,0,0,0,0|0,0,1]=3 2596 B8R0.8 CSCCC(O)C(=O)[13CH3] 1458a_100000685904_200025704644 [0,2,0,0,0,0|0,0,1]=3 2597 B8R0.8 CSCCN(C)C(=O)C 11a_100000686725_100015343762 [0,2,0,0,0,0|1,0,0]=3 2598 B8R0.8 CSCCN(C)C(=O)C 1626a_100000686725_100015343762 [0,2,0,0,0,0|1,0,0]=3 2599 B8R0.8 CSCCN(C)C(=O)C 240690a_100000686725_100015343762 [0,2,0,0,0,0|1,0,0]=3 2600 B8R0.8 CSCCN(C)C(=O)C 527a_100000686725_100103153847 [0,2,0,0,0,0|1,0,0]=3 2601 B8R0.8 CSCN[C@@H](C)C(=O)O 269956a_100000743915_100011218213 [0,2,0,0,0,0|0,0,0]=2 2602 B8R0.8 CSCN[C@H](C)C(=O)N 2230a_100000119354_100011218213 [0,2,0,0,0,0|1,0,0]=3 2603 B8R0.8 CSCN[C@H](C)C(=O)N 34a_100000119354_100011218213 [0,2,0,0,0,0|1,0,0]=3 2604 B8R0.8 CSCOC(=O)C(C)C 62a_100000139345_200000210301 [0,2,0,0,0,0|2,0,0]=4 2605 B8R0.8 CSCOC(=O)C(C)C 62a_200000210301_100000139345 [0,2,0,0,0,0|2,0,0]=4 2606 B8R0.8 CSCOC(C)C(=O)C 34a_100000212229_100011218213 [0,2,0,0,0,0|1,0,0]=3 2607 B8R0.8 CSCO[C@H](C)C(=O)N 34a_100000731257_100011218213 [0,2,0,0,0,0|1,0,0]=3 2608 B8R0.8 CSCSC(C)C(=O)C 62a_100009814033_100011218213 [0,2,0,0,0,0|1,0,0]=3 2609 B8R0.8 CSCSC(C)C(=O)C 62a_100011218213_100009814033 [0,2,0,0,0,0|1,0,0]=3 2610 B8R0.8 CSCSC(C)C(=O)N 62a_100000702099_100011218213 [0,2,0,0,0,0|1,0,0]=3 2611 B8R0.8 CSCSC(C)C(=O)N 62a_100011218213_100000702099 [0,2,0,0,0,0|1,0,0]=3 2612 B8R0.8 CSCSC(F)C(=O)N 62a_100009813875_100011218213 [0,2,0,0,0,0|1,0,0]=3 2613 B8R0.8 CSCSC(F)C(=O)N 62a_100011218213_100009813875 [0,2,0,0,0,0|1,0,0]=3 2614 B8R0.8 CSCSC(F)C(=O)[O-] 62a_100011218213_100020610796 [0,2,0,0,0,0|0,0,1]=3 2615 B8R0.8 CSCSC(F)C(=O)[O-] 62a_100020610796_100011218213 [0,2,0,0,0,0|0,0,1]=3 2616 B8R0.8 C[C@@H](O)C(=O)CCC#N 1458a_100000717761_100011215226 [0,2,0,0,0,0|2,0,0]=4 2617 B8R0.8 C[C@@H](O)C(=O)CCCF 1458a_100000717761_100011934791 [0,2,0,0,0,0|2,0,0]=4 2618 B8R0.8 C[C@@H](O)C(=O)CCCO 1458a_100000717761_100011215043 [0,2,0,0,0,0|2,0,0]=4 2619 B8R0.8 C[C@H](NCC#N)C(=O)O 269956a_100000743915_100011215382 [0,2,0,0,0,0|2,0,0]=4 2620 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,2,0,0,0,0|2,0,0]=4 2621 B8R0.8 C[C@H](NCCF)C(=O)O 269956a_100000743915_100011217306 [0,2,0,0,0,0|2,0,0]=4 2622 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,2,0,0,0,0|2,0,0]=4 2623 B8R0.8 C[C@H](O)C(=O)CCC#N 1458a_217856618621_100011215226 [0,2,0,0,0,0|2,0,0]=4 2624 B8R0.8 C[C@H](O)C(=O)CCCF 1458a_217856618621_100011934791 [0,2,0,0,0,0|2,0,0]=4 2625 B8R0.8 C[C@H](O)C(=O)CCCO 1458a_217856618621_100011215043 [0,2,0,0,0,0|2,0,0]=4 2626 B8R0.8 N#CCCC(=O)C(O)O 1458a_100000233687_100011215226 [0,2,0,0,0,0|2,0,0]=4 2627 B8R0.8 NC(=O)[C@@H](N)COCF 34a_100000729942_100015361967 [0,2,0,0,0,0|1,1,0]=4 2628 B8R0.8 O=C(CCCF)C(O)O 1458a_100000233687_100011934791 [0,2,0,0,0,0|2,0,0]=4 2629 B8R0.8 O=C(CCCO)C(O)O 1458a_100000233687_100011215043 [0,2,0,0,0,0|2,0,0]=4 2630 B8R0.8 O=C(O)C(F)CNCF 269956a_100000084737_100015361967 [0,2,0,0,0,0|1,0,0]=3 2631 B8R0.8 [13CH3]SCCC(=C(F)F)F 62a_100009813398_200025704644 [0,2,0,0,0,0|2,0,0]=4 2632 B8R0.8 [13CH3]SCCC(=C(F)F)F 62a_200025704644_100009813398 [0,2,0,0,0,0|2,0,0]=4 2633 B8R0.9 C#CC(=O)CCC(=C)C 1458a_100000211873_100000730704 [0,2,0,0,0,0|2,0,0]=4 2634 B8R0.9 C#CC(=O)CCC(C)C 1458a_100000211873_100000210312 [0,2,0,0,0,0|2,0,0]=4 2635 B8R0.9 C#CC(=O)CCC(C)O 1458a_100000211873_100012276601 [0,2,0,0,0,0|2,0,0]=4 2636 B8R0.9 C#CC(C)NCC(=O)O 269956a_100016091260_200000035995 [0,2,0,0,0,0|1,0,1]=4 2637 B8R0.9 C=C(C)CCC(=O)CC 1458a_100000210414_100000730704 [0,2,0,0,0,0|2,0,0]=4 2638 B8R0.9 C=C(C)CCC(=O)CC 1458a_200000688413_100000210202 [0,2,0,0,0,0|2,0,0]=4 2639 B8R0.9 C=C(C)CCC(=O)CF 1458a_200000688413_100015361967 [0,2,0,0,0,0|2,0,0]=4 2640 B8R0.9 C=C(C)CCC(=O)CO 1458a_100000210174_100000730704 [0,2,0,0,0,0|1,0,0]=3 2641 B8R0.9 C=C(C)CCC(=O)NC 11a_106832991635_200000688413 [0,2,0,0,0,0|2,0,0]=4 2642 B8R0.9 C=C(C)CCC(=O)NC 1626a_100102657272_200000688413 [0,2,0,0,0,0|2,0,0]=4 2643 B8R0.9 C=C(C)CCC(=O)NC 240690a_100102657272_200000688413 [0,2,0,0,0,0|2,0,0]=4 2644 B8R0.9 C=C(C)CCC(=O)NC 527a_100102657272_200000688413 [0,2,0,0,0,0|2,0,0]=4 2645 B8R0.9 C=C(C)CNC(=O)CO 240690a_100000765925_100000210174 [0,2,0,0,0,0|2,0,0]=4 2646 B8R0.9 C=C(C)CNC(=O)CO 527a_100000765925_100000210174 [0,2,0,0,0,0|2,0,0]=4 2647 B8R0.9 C=CC(=O)CCC(=C)C 1458a_100000185746_100000730704 [0,2,0,0,0,0|2,0,0]=4 2648 B8R0.9 C=CC(=O)CCC(C)C 1458a_100000185746_100000210312 [0,2,0,0,0,0|2,0,0]=4 2649 B8R0.9 C=CC(=O)CCC(C)O 1458a_100000185746_100012276601 [0,2,0,0,0,0|2,0,0]=4 2650 B8R0.9 C=CC(C)NCC(=O)O 269956a_100016091260_100011215867 [0,2,0,0,0,0|1,0,1]=4 2651 B8R0.9 CC(=CCC(=O)CO)C 1458a_100000210174_100000761012 [0,2,0,0,0,0|1,0,1]=4 2652 B8R0.9 CC(C#N)NCC(=O)O 269956a_100016091260_100000184139 [0,2,0,0,0,0|2,0,0]=4 2653 B8R0.9 CC(C)CCC(=O)CF 1458a_100000181311_100015361967 [0,2,0,0,0,0|2,0,0]=4 2654 B8R0.9 CC(C)CCC(=O)CO 1458a_100000210174_100000210312 [0,2,0,0,0,0|1,0,0]=3 2655 B8R0.9 CC(C)CNC(=O)CO 240690a_100000210953_100000210174 [0,2,0,0,0,0|2,0,0]=4 2656 B8R0.9 CC(C)CNC(=O)CO 527a_100000210953_100000210174 [0,2,0,0,0,0|2,0,0]=4 2657 B8R0.9 CC(O)CCC(=O)CO 1458a_100000210174_100012276601 [0,2,0,0,0,0|1,0,0]=3 2658 B8R0.9 CC(O)CNC(=O)CO 240690a_100000210904_100000210174 [0,2,0,0,0,0|2,0,0]=4 2659 B8R0.9 CC(O)CNC(=O)CO 527a_100000210904_100000210174 [0,2,0,0,0,0|2,0,0]=4 2660 B8R0.9 CCC(=O)CCC(=O)N 1458a_100011215257_100000210202 [0,2,0,0,0,0|2,0,0]=4 2661 B8R0.9 CCC(=O)CCC(C)C 1458a_100000181311_100000210202 [0,2,0,0,0,0|2,0,0]=4 2662 B8R0.9 CCC(=O)CCC(C)C 1458a_100000210414_100000210312 [0,2,0,0,0,0|2,0,0]=4 2663 B8R0.9 CCC(=O)CCC(C)O 1458a_100000210414_100012276601 [0,2,0,0,0,0|2,0,0]=4 2664 B8R0.9 CCC(=O)CC[S+](C)C 1458a_100009452791_100000210202 [0,2,0,0,0,0|1,0,1]=4 2665 B8R0.9 CCC(C)CCC(=O)C 1458a_100000701222_200000210301 [0,2,0,0,0,0|2,0,0]=4 2666 B8R0.9 CCC(C)CCC(=O)[13CH3] 1458a_100000701222_200025704644 [0,2,0,0,0,0|2,0,0]=4 2667 B8R0.9 CCC(C)CNC(=O)C 11a_100020588543_100015343762 [0,2,0,0,0,0|2,0,0]=4 2668 B8R0.9 CCC(C)CNC(=O)C 1626a_100020588543_100015343762 [0,2,0,0,0,0|2,0,0]=4 2669 B8R0.9 CCC(C)CNC(=O)C 240690a_100020588543_100015343762 [0,2,0,0,0,0|2,0,0]=4 2670 B8R0.9 CCC(C)CNC(=O)C 527a_100020588543_100103153847 [0,2,0,0,0,0|2,0,0]=4 2671 B8R0.9 CCC(C)NCC(=O)N 2230a_100000209981_100000747473 [0,2,0,0,0,0|2,0,0]=4 2672 B8R0.9 CCC(C)NCC(=O)N 2230a_100000711301_100000758301 [0,2,0,0,0,0|2,0,0]=4 2673 B8R0.9 CCC(C)NCC(=O)O 269956a_100016091260_100000758301 [0,2,0,0,0,0|1,0,0]=3 2674 B8R0.9 CCC(C)OCC(=O)C 34a_100000211253_100011215416 [0,2,0,0,0,0|2,0,0]=4 2675 B8R0.9 CCC(C)OCC(=O)N 7a_100000210228_100000187820 [0,2,0,0,0,0|2,0,0]=4 2676 B8R0.9 CCC(C)SCC(=O)N 62a_100000747473_100000758301 [0,2,0,0,0,0|2,0,0]=4 2677 B8R0.9 CCC(C)SCC(=O)N 62a_100000758301_100000747473 [0,2,0,0,0,0|2,0,0]=4 2678 B8R0.9 CCC(C)SCC(=O)[O-] 62a_100000758301_100020667443 [0,2,0,0,0,0|1,0,1]=4 2679 B8R0.9 CCC(C)SCC(=O)[O-] 62a_100020667443_100000758301 [0,2,0,0,0,0|1,0,1]=4 2680 B8R0.9 CCC(O)CNC(=O)C 11a_100011218483_100015343762 [0,2,0,0,0,0|2,0,0]=4 2681 B8R0.9 CCC(O)CNC(=O)C 240690a_100011218483_100015343762 [0,2,0,0,0,0|2,0,0]=4 2682 B8R0.9 CCC(O)CNC(=O)C 527a_100011218483_100103153847 [0,2,0,0,0,0|2,0,0]=4 2683 B8R0.9 CCN(C)CCC(=O)C 1458a_100000755305_200000210301 [0,2,0,0,0,0|2,0,0]=4 2684 B8R0.9 CCN(C)CCC(=O)C 269982a_100000225621_100000053229 [0,2,0,0,0,0|2,0,0]=4 2685 B8R0.9 CCN(C)CCC(=O)N 2230a_100000225621_100000744528 [0,2,0,0,0,0|2,0,0]=4 2686 B8R0.9 CCN(C)CCC(=O)N 2230a_100000730477_100000210202 [0,2,0,0,0,0|2,0,0]=4 2687 B8R0.9 CCN(C)CCC(=O)N 2230a_100020645749_200000210301 [0,2,0,0,0,0|2,0,0]=4 2688 B8R0.9 CCN(C)CCC(=O)N 269982a_100000225621_100000744528 [0,2,0,0,0,0|2,0,0]=4 2689 B8R0.9 CCN(C)CCC(=O)[13CH3] 1458a_100000755305_200025704644 [0,2,0,0,0,0|2,0,0]=4 2690 B8R0.9 CCN([13CH3])CCC(=O)N 2230a_100020645749_200025704644 [0,2,0,0,0,0|2,0,0]=4 2691 B8R0.9 CCS(=O)CCC(=O)C 1458a_100011387550_200000210301 [0,2,0,0,0,0|1,0,1]=4 2692 B8R0.9 CCS(=O)CCC(=O)[13CH3] 1458a_100011387550_200025704644 [0,2,0,0,0,0|1,0,1]=4 2693 B8R0.9 CNC(=O)CCC(=O)C 1458a_100011309844_200000210301 [0,2,0,0,0,0|2,0,0]=4 2694 B8R0.9 CNC(=O)CCC(=O)N 240690a_100102657272_100011215257 [0,2,0,0,0,0|2,0,0]=4 2695 B8R0.9 CNC(=O)CCC(=O)N 527a_100102657272_100011215257 [0,2,0,0,0,0|2,0,0]=4 2696 B8R0.9 CNC(=O)CCC(=O)[13CH3] 1458a_100011309844_200025704644 [0,2,0,0,0,0|2,0,0]=4 2697 B8R0.9 CNC(=O)CCC(C)C 11a_106832991635_100000181311 [0,2,0,0,0,0|2,0,0]=4 2698 B8R0.9 CNC(=O)CCC(C)C 1626a_100102657272_100000181311 [0,2,0,0,0,0|2,0,0]=4 2699 B8R0.9 CNC(=O)CCC(C)C 240690a_100102657272_100000181311 [0,2,0,0,0,0|2,0,0]=4 2700 B8R0.9 CNC(=O)CCC(C)C 527a_100102657272_100000181311 [0,2,0,0,0,0|2,0,0]=4 2701 B8R0.9 CNC(=O)CCC(C)O 1626a_100102657272_100000718519 [0,2,0,0,0,0|2,0,0]=4 2702 B8R0.9 CNC(=O)CCN(C)C 11a_106832991635_100000689311 [0,2,0,0,0,0|2,0,0]=4 2703 B8R0.9 CNC(=O)CCN(C)C 2230a_100000750875_200000210301 [0,2,0,0,0,0|2,0,0]=4 2704 B8R0.9 CNC(=O)CCN(C)C 2230a_100102631434_100000737683 [0,2,0,0,0,0|2,0,0]=4 2705 B8R0.9 CNC(=O)CCN(C)C 240690a_100102657272_100000689311 [0,2,0,0,0,0|2,0,0]=4 2706 B8R0.9 CNC(=O)CCN(C)C 269982a_100000750875_200000210301 [0,2,0,0,0,0|2,0,0]=4 2707 B8R0.9 CNC(=O)CCN(C)C 269982a_100102631434_100000737683 [0,2,0,0,0,0|2,0,0]=4 2708 B8R0.9 CNC(=O)CCN(C)C 527a_100102657272_100000689311 [0,2,0,0,0,0|2,0,0]=4 2709 B8R0.9 CNC(=O)CCN(C)[13CH3] 2230a_100000750875_200025704644 [0,2,0,0,0,0|2,0,0]=4 2710 B8R0.9 CNC(=O)CCN(C)[13CH3] 269982a_100000750875_200025704644 [0,2,0,0,0,0|2,0,0]=4 2711 B8R0.9 CNC(=O)CC[S+](C)C 11a_106832991635_100009452791 [0,2,0,0,0,0|1,0,1]=4 2712 B8R0.9 CNC(=O)CC[S+](C)C 1626a_100102657272_100009452791 [0,2,0,0,0,0|1,0,1]=4 2713 B8R0.9 CNC(=O)CC[S+](C)C 240690a_100102657272_100009452791 [0,2,0,0,0,0|1,0,1]=4 2714 B8R0.9 CNC(C)COC(=O)C 270004a_106832991635_100000000629 [0,2,0,0,0,0|2,0,0]=4 2715 B8R0.9 COC(=O)CCC(=O)C 1458a_100000187943_200000210301 [0,2,0,0,0,0|1,0,0]=3 2716 B8R0.9 COC(=O)CCC(=O)[13CH3] 1458a_100000187943_200025704644 [0,2,0,0,0,0|1,0,0]=3 2717 B8R0.9 COC(=O)CCN(C)C 2230a_100102631434_100000204255 [0,2,0,0,0,0|1,0,0]=3 2718 B8R0.9 COC(=O)CCN(C)C 269982a_100025711912_200000210301 [0,2,0,0,0,0|1,0,0]=3 2719 B8R0.9 COC(=O)CCN(C)C 269982a_100102631434_100000204255 [0,2,0,0,0,0|1,0,0]=3 2720 B8R0.9 COC(=O)CCN(C)[13CH3] 269982a_100025711912_200025704644 [0,2,0,0,0,0|1,0,0]=3 2721 B8R0.9 COC(=O)CNC(=O)C 188690a_100000185156_100015343762 [0,2,0,0,0,0|2,0,0]=4 2722 B8R0.9 COC(=O)CNC(C)C 2230a_100138425928_100000747449 [0,2,0,0,0,0|2,0,0]=4 2723 B8R0.9 COC(=O)CNC(C)C 34a_100138425928_100000747449 [0,2,0,0,0,0|2,0,0]=4 2724 B8R0.9 COC(=O)COC(C)C 34a_100000212225_100000747449 [0,2,0,0,0,0|2,0,0]=4 2725 B8R0.9 COC(=O)CSC(C)C 62a_100000210206_100000747449 [0,2,0,0,0,0|2,0,0]=4 2726 B8R0.9 COC(=O)CSC(C)C 62a_100000747449_100000210206 [0,2,0,0,0,0|2,0,0]=4 2727 B8R0.9 COC(=O)NCC(=O)C 1458a_100000215747_200000210301 [0,2,0,0,0,0|2,0,0]=4 2728 B8R0.9 COC(=O)NCC(=O)[13CH3] 1458a_100000215747_200025704644 [0,2,0,0,0,0|2,0,0]=4 2729 B8R0.9 COC(C)NCC(=O)O 269956a_100016091260_100009879195 [0,2,0,0,0,0|0,1,0]=3 2730 B8R0.9 COC(C)SCC(=O)N 62a_100000747473_100009879195 [0,2,0,0,0,0|1,1,0]=4 2731 B8R0.9 COC(C)SCC(=O)N 62a_100009879195_100000747473 [0,2,0,0,0,0|1,1,0]=4 2732 B8R0.9 COC(C)SCC(=O)[O-] 62a_100009879195_100020667443 [0,2,0,0,0,0|0,1,1]=4 2733 B8R0.9 COC(C)SCC(=O)[O-] 62a_100020667443_100009879195 [0,2,0,0,0,0|0,1,1]=4 2734 B8R0.9 CO[C@H](C)CNC(=O)C 11a_100020591295_100015343762 [0,2,0,0,0,0|1,1,0]=4 2735 B8R0.9 CO[C@H](C)CNC(=O)C 1626a_100020591295_100015343762 [0,2,0,0,0,0|1,1,0]=4 2736 B8R0.9 CO[C@H](C)CNC(=O)C 240690a_100020591295_100015343762 [0,2,0,0,0,0|1,1,0]=4 2737 B8R0.9 CO[C@H](C)CNC(=O)C 527a_100020591295_100103153847 [0,2,0,0,0,0|1,1,0]=4 2738 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,2,0,0,0,0|2,0,0]=4 2739 B8R0.9 C[S+](C)CCC(=O)CF 1458a_100009452791_100015361967 [0,2,0,0,0,0|1,0,1]=4 2740 B8R0.9 NC(=O)CCC(=O)CF 1458a_100011215257_100015361967 [0,2,0,0,0,0|2,0,0]=4 2741 B8R0.11 CN[C@H](CO)CCSC 2230a_100011827619_200000210301 [0,2,0,0,0,0|1,0,1]=4 2742 B8R0.11 COC(CCSC)OC 62a_100000139399_200000210301 [0,2,0,0,0,0|0,0,2]=4 2743 B8R0.11 COC(CCSC)OC 62a_200000210301_100000139399 [0,2,0,0,0,0|0,0,2]=4 2744 B8R0.11 COC(CCS[13CH3])OC 62a_100000139399_200025704644 [0,2,0,0,0,0|0,0,2]=4 2745 B8R0.11 COC(CCS[13CH3])OC 62a_200025704644_100000139399 [0,2,0,0,0,0|0,0,2]=4 2746 B8R0.11 CSCC[C@@H](CO)N[13CH3] 2230a_100011827619_200025704644 [0,2,0,0,0,0|1,0,1]=4 2747 B8R0.25 CCS(=O)(=O)CCSC 62a_100000756660_200000210301 [0,2,0,0,0,0|1,0,1]=4 2748 B8R0.25 CCS(=O)(=O)CCSC 62a_200000210301_100000756660 [0,2,0,0,0,0|1,0,1]=4 2749 B8R0.25 CCS(=O)(=O)CCS[13CH3] 62a_100000756660_200025704644 [0,2,0,0,0,0|1,0,1]=4 2750 B8R0.25 CCS(=O)(=O)CCS[13CH3] 62a_200025704644_100000756660 [0,2,0,0,0,0|1,0,1]=4 2751 B8R0.7 C#CCCCCC(=O)C 1458a_100000070787_100010269958 [0,2,0,0,0,0|2,0,0]=4 2752 B8R0.7 C#CCCCCC(=O)C 1458a_100000696528_200000210301 [0,2,0,0,0,0|2,0,0]=4 2753 B8R0.7 C#CCCCCC(=O)[13CH3] 1458a_100000696528_200025704644 [0,2,0,0,0,0|2,0,0]=4 2754 B8R0.7 C#CCCNCC(=O)O 269956a_100016091260_100000688953 [0,2,0,0,0,0|1,0,1]=4 2755 B8R0.7 C#CCNCCC(=O)N 34a_100000212058_100000731001 [0,2,0,0,0,0|2,0,0]=4 2756 B8R0.7 C#CCNOCC(=O)O 269956a_100000106656_100000184674 [0,2,0,0,0,0|1,0,1]=4 2757 B8R0.7 C#CCOCCC(=O)C 1458a_100000070787_100010402529 [0,2,0,0,0,0|1,1,0]=4 2758 B8R0.7 C#CCOCCC(=O)C 1458a_100000693358_200000210301 [0,2,0,0,0,0|1,1,0]=4 2759 B8R0.7 C#CCOCCC(=O)C 34a_100000759926_100000184674 [0,2,0,0,0,0|1,1,0]=4 2760 B8R0.7 C#CCOCCC(=O)C 7a_100000759926_100000038162 [0,2,0,0,0,0|1,1,0]=4 2761 B8R0.7 C#CCOCCC(=O)N 34a_100000210247_100000731001 [0,2,0,0,0,0|1,1,0]=4 2762 B8R0.7 C#CCOCCC(=O)N 34a_100000757172_100000184674 [0,2,0,0,0,0|1,1,0]=4 2763 B8R0.7 C#CCOCCC(=O)N 7a_100000757172_100000038162 [0,2,0,0,0,0|1,1,0]=4 2764 B8R0.7 C#CCOCCC(=O)[13CH3] 1458a_100000693358_200025704644 [0,2,0,0,0,0|1,1,0]=4 2765 B8R0.7 C#CCSCCC(=C)C 62a_100000038162_100000730704 [0,2,0,0,0,0|2,0,0]=4 2766 B8R0.7 C#CCSCCC(=O)C 62a_100000038162_100000053229 [0,2,0,0,0,0|1,0,0]=3 2767 B8R0.7 C#CCSCCC(=O)N 62a_100000038162_100000744528 [0,2,0,0,0,0|1,0,0]=3 2768 B8R0.7 C#CCSCCC(C)O 62a_100000038162_100012276601 [0,2,0,0,0,0|1,0,1]=4 2769 B8R0.7 C#CCSCOC(=O)C 62a_100000038162_100000076356 [0,2,0,0,0,0|2,0,0]=4 2770 B8R0.7 C/C=C/CNCC(=O)O 269956a_100016091260_100102629194 [0,2,0,0,0,0|1,0,0]=3 2771 B8R0.7 C/C=C/COCC(=O)C 34a_100000211253_100102629194 [0,2,0,0,0,0|2,0,0]=4 2772 B8R0.7 C/C=C/COCC(=O)N 34a_100016270725_100000187820 [0,2,0,0,0,0|2,0,0]=4 2773 B8R0.7 C/C=C/COCC(=O)[O-] 34a_100016270725_100020667443 [0,2,0,0,0,0|1,0,1]=4 2774 B8R0.7 C/C=C/CSCC(=O)N 62a_100000747473_100102629194 [0,2,0,0,0,0|2,0,0]=4 2775 B8R0.7 C/C=C/CSCC(=O)N 62a_100102629194_100000747473 [0,2,0,0,0,0|2,0,0]=4 2776 B8R0.7 C/C=C/CSCC(=O)[O-] 62a_100020667443_100102629194 [0,2,0,0,0,0|1,0,1]=4 2777 B8R0.7 C/C=C/CSCC(=O)[O-] 62a_100102629194_100020667443 [0,2,0,0,0,0|1,0,1]=4 2778 B8R0.7 C=C(Br)CCOCSC 34a_100009813270_100011218213 [0,2,0,0,0,0|2,0,0]=4 2779 B8R0.7 C=C(C)CCOCSC 34a_100000764851_100011218213 [0,2,0,0,0,0|2,0,0]=4 2780 B8R0.7 C=C(C)CCSCC#N 62a_100000730704_100011215382 [0,2,0,0,0,0|2,0,0]=4 2781 B8R0.7 C=C(C)CCSCC#N 62a_100011215382_100000730704 [0,2,0,0,0,0|2,0,0]=4 2782 B8R0.7 C=C(C)CCSCC=O 62a_100000730704_200015260668 [0,2,0,0,0,0|2,0,0]=4 2783 B8R0.7 C=C(C)CCSCC=O 62a_200015260668_100000730704 [0,2,0,0,0,0|2,0,0]=4 2784 B8R0.7 C=C(C)CCSCCC 62a_100000210303_100000730704 [0,2,0,0,0,0|2,0,0]=4 2785 B8R0.7 C=C(C)CCSCCC 62a_100000730704_100000210303 [0,2,0,0,0,0|2,0,0]=4 2786 B8R0.7 C=C(C)CCSCCF 62a_100000730704_100011217306 [0,2,0,0,0,0|2,0,0]=4 2787 B8R0.7 C=C(C)CCSCCF 62a_100011217306_100000730704 [0,2,0,0,0,0|2,0,0]=4 2788 B8R0.7 C=C(C)CCSCCO 62a_100000211926_100000730704 [0,2,0,0,0,0|2,0,0]=4 2789 B8R0.7 C=C(C)CCSCCO 62a_100000730704_100000211926 [0,2,0,0,0,0|2,0,0]=4 2790 B8R0.7 C=C(C)CCSCOC 62a_100000730704_100000766300 [0,2,0,0,0,0|2,0,0]=4 2791 B8R0.7 C=C(C)CCSCOC 62a_100000766300_100000730704 [0,2,0,0,0,0|2,0,0]=4 2792 B8R0.7 C=C(C)CCSCSC 62a_100000730704_100011218213 [0,2,0,0,0,0|2,0,0]=4 2793 B8R0.7 C=C(C)CCSCSC 62a_100011218213_100000730704 [0,2,0,0,0,0|2,0,0]=4 2794 B8R0.7 C=C(C)CNCCSC 2230a_100020590264_100000748629 [0,2,0,0,0,0|2,0,0]=4 2795 B8R0.7 C=C(C)COCCSC 34a_100000210245_100000212216 [0,2,0,0,0,0|2,0,0]=4 2796 B8R0.7 C=C(C)COCCSC 34a_100000230434_100000748629 [0,2,0,0,0,0|2,0,0]=4 2797 B8R0.7 C=C(C)COCCSC 7a_100000230434_100000748629 [0,2,0,0,0,0|2,0,0]=4 2798 B8R0.7 C=C(C)CSCCSC 62a_100000212216_100000211660 [0,2,0,0,0,0|2,0,0]=4 2799 B8R0.7 C=C(C)CSCCSC 62a_100000748629_100000751147 [0,2,0,0,0,0|2,0,0]=4 2800 B8R0.7 C=C(F)CNCCSC 2230a_100020590264_100009893438 [0,2,0,0,0,0|2,0,0]=4 2801 B8R0.7 C=C(F)COCCSC 34a_100000230434_100009893438 [0,2,0,0,0,0|2,0,0]=4 2802 B8R0.7 C=C(F)COCCSC 34a_200010262243_100000212216 [0,2,0,0,0,0|2,0,0]=4 2803 B8R0.7 C=C(F)COCCSC 7a_100000230434_100000042424 [0,2,0,0,0,0|2,0,0]=4 2804 B8R0.7 C=C(F)CSCCSC 62a_100000042424_100000751147 [0,2,0,0,0,0|2,0,0]=4 2805 B8R0.7 C=C(F)CSCCSC 62a_100000212216_100000042424 [0,2,0,0,0,0|2,0,0]=4 2806 B8R0.7 C=CCCCCC(=O)C 1458a_100000070787_100011215482 [0,2,0,0,0,0|2,0,0]=4 2807 B8R0.7 C=CCCCCC(=O)C 1458a_100011215552_200000210301 [0,2,0,0,0,0|2,0,0]=4 2808 B8R0.7 C=CCCCCC(=O)[13CH3] 1458a_100011215552_200025704644 [0,2,0,0,0,0|2,0,0]=4 2809 B8R0.7 C=CCCNCC(=O)O 269956a_100016091260_100000754431 [0,2,0,0,0,0|1,0,1]=4 2810 B8R0.7 C=CCNCCC(=O)N 2230a_100020586998_100000744528 [0,2,0,0,0,0|2,0,0]=4 2811 B8R0.7 C=CCNOCC(=O)O 269956a_100000106656_100000210623 [0,2,0,0,0,0|1,0,1]=4 2812 B8R0.7 C=CCOCCC(=O)C 1458a_200011217002_200000210301 [0,2,0,0,0,0|1,1,0]=4 2813 B8R0.7 C=CCOCCC(=O)C 34a_100000759926_100015514636 [0,2,0,0,0,0|1,1,0]=4 2814 B8R0.7 C=CCOCCC(=O)C 7a_100000759926_100015514636 [0,2,0,0,0,0|1,1,0]=4 2815 B8R0.7 C=CCOCCC(=O)N 34a_100000757172_100015514636 [0,2,0,0,0,0|1,1,0]=4 2816 B8R0.7 C=CCOCCC(=O)N 34a_200000210373_100000731001 [0,2,0,0,0,0|1,1,0]=4 2817 B8R0.7 C=CCOCCC(=O)N 7a_100000757172_100015514636 [0,2,0,0,0,0|1,1,0]=4 2818 B8R0.7 C=CCOCCC(=O)[13CH3] 1458a_200011217002_200025704644 [0,2,0,0,0,0|1,1,0]=4 2819 B8R0.7 C=CCSCCC(=C)C 62a_100000210623_100000730704 [0,2,0,0,0,0|2,0,0]=4 2820 B8R0.7 C=CCSCCC(=C)C 62a_100000730704_100000210623 [0,2,0,0,0,0|2,0,0]=4 2821 B8R0.7 C=CCSCCC(=O)C 62a_100000053229_100000210623 [0,2,0,0,0,0|1,0,0]=3 2822 B8R0.7 C=CCSCCC(=O)C 62a_100000210623_100000053229 [0,2,0,0,0,0|1,0,0]=3 2823 B8R0.7 C=CCSCCC(=O)N 62a_100000210623_100000744528 [0,2,0,0,0,0|1,0,0]=3 2824 B8R0.7 C=CCSCCC(=O)N 62a_100000744528_100000210623 [0,2,0,0,0,0|1,0,0]=3 2825 B8R0.7 C=CCSCCC(C)O 62a_100000210623_100012276601 [0,2,0,0,0,0|1,0,1]=4 2826 B8R0.7 C=CCSCCC(C)O 62a_100012276601_100000210623 [0,2,0,0,0,0|1,0,1]=4 2827 B8R0.7 C=CCSCOC(=O)C 62a_100000076356_100000210623 [0,2,0,0,0,0|2,0,0]=4 2828 B8R0.7 C=CCSCOC(=O)C 62a_100000210623_100000076356 [0,2,0,0,0,0|2,0,0]=4 2829 B8R0.7 CC#CCNCC(=O)N 2230a_100000685387_100000747473 [0,2,0,0,0,0|2,0,0]=4 2830 B8R0.7 CC#CCNCC(=O)N 2230a_100000711301_100000748600 [0,2,0,0,0,0|2,0,0]=4 2831 B8R0.7 CC#CCNCC(=O)N 34a_100000685387_100000187820 [0,2,0,0,0,0|2,0,0]=4 2832 B8R0.7 CC#CCNCC(=O)O 269956a_100016091260_100000748600 [0,2,0,0,0,0|1,0,0]=3 2833 B8R0.7 CC#CCNCC(=O)[O-] 34a_100000685387_100020667443 [0,2,0,0,0,0|1,0,1]=4 2834 B8R0.7 CC#CCOCC(=O)C 34a_100000211253_100000748600 [0,2,0,0,0,0|2,0,0]=4 2835 B8R0.7 CC#CCOCC(=O)N 34a_100000761923_100000187820 [0,2,0,0,0,0|2,0,0]=4 2836 B8R0.7 CC#CCOCC(=O)[O-] 34a_100000761923_100020667443 [0,2,0,0,0,0|1,0,1]=4 2837 B8R0.7 CC#CCSCC(=O)N 62a_100000747473_100000748600 [0,2,0,0,0,0|2,0,0]=4 2838 B8R0.7 CC#CCSCC(=O)N 62a_100000748600_100000747473 [0,2,0,0,0,0|2,0,0]=4 2839 B8R0.7 CC#CCSCC(=O)[O-] 62a_100000748600_100020667443 [0,2,0,0,0,0|1,0,1]=4 2840 B8R0.7 CC#CCSCC(=O)[O-] 62a_100020667443_100000748600 [0,2,0,0,0,0|1,0,1]=4 2841 B8R0.7 CC(=CCCSCF)C 62a_100011217483_100015361967 [0,2,0,0,0,0|2,0,0]=4 2842 B8R0.7 CC(=CCCSCF)C 62a_100015361967_100011217483 [0,2,0,0,0,0|2,0,0]=4 2843 B8R0.7 CC(=O)CCCCC#N 1458a_100000070787_100000211819 [0,2,0,0,0,0|2,0,0]=4 2844 B8R0.7 CC(=O)CCCCCF 1458a_100000070787_100000729378 [0,2,0,0,0,0|2,0,0]=4 2845 B8R0.7 CC(=O)CCCCCO 1458a_100000070787_100000746330 [0,2,0,0,0,0|2,0,0]=4 2846 B8R0.7 CC(=O)CCCCCO 1458a_100102619762_200000210301 [0,2,0,0,0,0|2,0,0]=4 2847 B8R0.7 CC(=O)CCCCS[13CH3] 62a_100000735457_200025704644 [0,2,0,0,0,0|1,0,0]=3 2848 B8R0.7 CC(=O)CCCCS[13CH3] 62a_200025704644_100000735457 [0,2,0,0,0,0|1,0,0]=3 2849 B8R0.7 CC(=O)CCCOCF 34a_100000759063_100015361967 [0,2,0,0,0,0|1,1,0]=4 2850 B8R0.7 CC(=O)CCCOCF 7a_100000759063_100015361967 [0,2,0,0,0,0|1,1,0]=4 2851 B8R0.7 CC(=O)CCCSCF 62a_100011215641_100015361967 [0,2,0,0,0,0|1,0,0]=3 2852 B8R0.7 CC(=O)CCCSCF 62a_100015361967_100011215641 [0,2,0,0,0,0|1,0,0]=3 2853 B8R0.7 CC(=O)CCOCC#N 1458a_100000070787_200000047693 [0,2,0,0,0,0|1,1,0]=4 2854 B8R0.7 CC(=O)CCOCC#N 7a_100000759926_100011215382 [0,2,0,0,0,0|1,1,0]=4 2855 B8R0.7 CC(=O)CCOCC=O 34a_100000759926_200009817547 [0,2,0,0,0,0|1,1,0]=4 2856 B8R0.7 CC(=O)CCOCC=O 7a_100000759926_200015260668 [0,2,0,0,0,0|1,1,0]=4 2857 B8R0.7 CC(=O)CCOCCF 34a_100000759926_100011217306 [0,2,0,0,0,0|1,1,0]=4 2858 B8R0.7 CC(=O)CCOCCF 7a_100000759926_100011217306 [0,2,0,0,0,0|1,1,0]=4 2859 B8R0.7 CC(=O)CCOCCO 1458a_100000070787_100011215305 [0,2,0,0,0,0|1,1,0]=4 2860 B8R0.7 CC(=O)CCOCCO 1458a_100011229844_200000210301 [0,2,0,0,0,0|1,1,0]=4 2861 B8R0.7 CC(=O)CCOCCO 34a_100000759926_100000211926 [0,2,0,0,0,0|1,1,0]=4 2862 B8R0.7 CC(=O)CCOCCO 7a_100000759926_100000211926 [0,2,0,0,0,0|1,1,0]=4 2863 B8R0.7 CC(=O)CCSCC#N 62a_100000053229_100011215382 [0,2,0,0,0,0|1,0,0]=3 2864 B8R0.7 CC(=O)CCSCC#N 62a_100011215382_100000053229 [0,2,0,0,0,0|1,0,0]=3 2865 B8R0.7 CC(=O)CCSCC=O 62a_100000053229_200015260668 [0,2,0,0,0,0|1,0,0]=3 2866 B8R0.7 CC(=O)CCSCC=O 62a_200015260668_100000053229 [0,2,0,0,0,0|1,0,0]=3 2867 B8R0.7 CC(=O)CCSCCF 62a_100000053229_100011217306 [0,2,0,0,0,0|1,0,0]=3 2868 B8R0.7 CC(=O)CCSCCF 62a_100011217306_100000053229 [0,2,0,0,0,0|1,0,0]=3 2869 B8R0.7 CC(=O)CCSCCO 62a_100000053229_100000211926 [0,2,0,0,0,0|1,0,0]=3 2870 B8R0.7 CC(=O)CCSCCO 62a_100000211926_100000053229 [0,2,0,0,0,0|1,0,0]=3 2871 B8R0.7 CC(=O)COCCCF 34a_100000211253_100011934791 [0,2,0,0,0,0|2,0,0]=4 2872 B8R0.7 CC(=O)COCCCO 34a_100000211253_100000230001 [0,2,0,0,0,0|2,0,0]=4 2873 B8R0.7 CC(=O)NCCCCO 240690a_100000750430_100015343762 [0,2,0,0,0,0|2,0,0]=4 2874 B8R0.7 CC(=O)NCCCCO 527a_100000750430_100103153847 [0,2,0,0,0,0|2,0,0]=4 2875 B8R0.7 CC(=O)NCCCN[13CH3] 34a_100000736810_200025704644 [0,2,0,0,0,0|2,0,0]=4 2876 B8R0.7 CC(=O)NCCCO[13CH3] 34a_100000752032_200025704644 [0,2,0,0,0,0|1,1,0]=4 2877 B8R0.7 CC(=O)NCCOCF 34a_100000158858_100015361967 [0,2,0,0,0,0|1,1,0]=4 2878 B8R0.7 CC(=O)NCCSCF 62a_100000189650_100015361967 [0,2,0,0,0,0|1,0,0]=3 2879 B8R0.7 CC(=O)NCCSCF 62a_100015361967_100000189650 [0,2,0,0,0,0|1,0,0]=3 2880 B8R0.7 CC(=O)OCCCS[13CH3] 62a_100000042594_200025704644 [0,2,0,0,0,0|1,0,0]=3 2881 B8R0.7 CC(=O)OCCCS[13CH3] 62a_200025704644_100000042594 [0,2,0,0,0,0|1,0,0]=3 2882 B8R0.7 CC(=O)OCCSCF 62a_100009814007_100015361967 [0,2,0,0,0,0|1,0,0]=3 2883 B8R0.7 CC(=O)OCCSCF 62a_100015361967_100009814007 [0,2,0,0,0,0|1,0,0]=3 2884 B8R0.7 CC(=O)OCSCC#N 62a_100000076356_100011215382 [0,2,0,0,0,0|2,0,0]=4 2885 B8R0.7 CC(=O)OCSCC#N 62a_100011215382_100000076356 [0,2,0,0,0,0|2,0,0]=4 2886 B8R0.7 CC(=O)OCSCC=O 62a_100000076356_200015260668 [0,2,0,0,0,0|2,0,0]=4 2887 B8R0.7 CC(=O)OCSCC=O 62a_200015260668_100000076356 [0,2,0,0,0,0|2,0,0]=4 2888 B8R0.7 CC(=O)OCSCCF 62a_100000076356_100011217306 [0,2,0,0,0,0|2,0,0]=4 2889 B8R0.7 CC(=O)OCSCCF 62a_100011217306_100000076356 [0,2,0,0,0,0|2,0,0]=4 2890 B8R0.7 CC(=O)OCSCCO 62a_100000076356_100000211926 [0,2,0,0,0,0|2,0,0]=4 2891 B8R0.7 CC(=O)OCSCCO 62a_100000211926_100000076356 [0,2,0,0,0,0|2,0,0]=4 2892 B8R0.7 CC(=O)SCCCS[13CH3] 62a_100000038929_200025704644 [0,2,0,0,0,0|1,0,0]=3 2893 B8R0.7 CC(=O)SCCCS[13CH3] 62a_200025704644_100000038929 [0,2,0,0,0,0|1,0,0]=3 2894 B8R0.7 CC(=S)OCCCS[13CH3] 62a_200025704644_200135323944 [0,2,0,0,0,0|1,1,0]=4 2895 B8R0.7 CC(=S)OCCCS[13CH3] 62a_200135323944_200025704644 [0,2,0,0,0,0|1,1,0]=4 2896 B8R0.7 CC(O)CCCSCF 62a_100015361967_200000718107 [0,2,0,0,0,0|1,0,1]=4 2897 B8R0.7 CC(O)CCCSCF 62a_200000718107_100015361967 [0,2,0,0,0,0|1,0,1]=4 2898 B8R0.7 CC(O)CCSCC#N 62a_100011215382_100012276601 [0,2,0,0,0,0|1,0,1]=4 2899 B8R0.7 CC(O)CCSCC#N 62a_100012276601_100011215382 [0,2,0,0,0,0|1,0,1]=4 2900 B8R0.7 CC(O)CCSCC=O 62a_100012276601_200015260668 [0,2,0,0,0,0|1,0,1]=4 2901 B8R0.7 CC(O)CCSCC=O 62a_200015260668_100012276601 [0,2,0,0,0,0|1,0,1]=4 2902 B8R0.7 CC(O)CCSCCF 62a_100011217306_100012276601 [0,2,0,0,0,0|1,0,1]=4 2903 B8R0.7 CC(O)CCSCCF 62a_100012276601_100011217306 [0,2,0,0,0,0|1,0,1]=4 2904 B8R0.7 CC(O)CCSCCO 62a_100000211926_100012276601 [0,2,0,0,0,0|1,0,1]=4 2905 B8R0.7 CC(O)CCSCCO 62a_100012276601_100000211926 [0,2,0,0,0,0|1,0,1]=4 2906 B8R0.7 CC/C=C\CCC(=O)C 1458a_100000070787_100015370543 [0,2,0,0,0,0|2,0,0]=4 2907 B8R0.7 CC=CCNCC(=O)N 2230a_100000711301_100000070051 [0,2,0,0,0,0|2,0,0]=4 2908 B8R0.7 CC=CCOCC(=O)C 34a_100000211253_100000070051 [0,2,0,0,0,0|2,0,0]=4 2909 B8R0.7 CC=CCSCC(=O)N 62a_100000070051_100000747473 [0,2,0,0,0,0|2,0,0]=4 2910 B8R0.7 CC=CCSCC(=O)N 62a_100000747473_100000070051 [0,2,0,0,0,0|2,0,0]=4 2911 B8R0.7 CC=CCSCC(=O)[O-] 62a_100000070051_100020667443 [0,2,0,0,0,0|1,0,1]=4 2912 B8R0.7 CC=CCSCC(=O)[O-] 62a_100020667443_100000070051 [0,2,0,0,0,0|1,0,1]=4 2913 B8R0.7 CCC/C=C/CC(=O)C 1458a_200016266809_200000210301 [0,2,0,0,0,0|2,0,0]=4 2914 B8R0.7 CCC/C=C/CC(=O)[13CH3] 1458a_200016266809_200025704644 [0,2,0,0,0,0|2,0,0]=4 2915 B8R0.7 CCCCC=CC(=O)C 1458a_100016266645_200000210301 [0,2,0,0,0,0|2,0,0]=4 2916 B8R0.7 CCCCC=CC(=O)[13CH3] 1458a_100016266645_200025704644 [0,2,0,0,0,0|2,0,0]=4 2917 B8R0.7 CCCCCCC(=O)C 1458a_100000070787_100000210757 [0,2,0,0,0,0|2,0,0]=4 2918 B8R0.7 CCCCCCC(=O)C 1458a_100102632555_200000210301 [0,2,0,0,0,0|2,0,0]=4 2919 B8R0.7 CCCCCCC(=O)[13CH3] 1458a_100102632555_200025704644 [0,2,0,0,0,0|2,0,0]=4 2920 B8R0.7 CCCCCNC(=O)C 11a_100000209983_100015343762 [0,2,0,0,0,0|2,0,0]=4 2921 B8R0.7 CCCCCNC(=O)C 1626a_100000209983_100015343762 [0,2,0,0,0,0|2,0,0]=4 2922 B8R0.7 CCCCCNC(=O)C 240690a_100000209983_100015343762 [0,2,0,0,0,0|2,0,0]=4 2923 B8R0.7 CCCCCNC(=O)C 527a_100000209983_100103153847 [0,2,0,0,0,0|2,0,0]=4 2924 B8R0.7 CCCCNCC(=O)N 2230a_100000102301_100000747473 [0,2,0,0,0,0|2,0,0]=4 2925 B8R0.7 CCCCNCC(=O)N 2230a_100000711301_100000210211 [0,2,0,0,0,0|2,0,0]=4 2926 B8R0.7 CCCCNCC(=O)N 7a_106832991798_100000187820 [0,2,0,0,0,0|2,0,0]=4 2927 B8R0.7 CCCCNCC(=O)O 269956a_100016091260_100000210211 [0,2,0,0,0,0|1,0,0]=3 2928 B8R0.7 CCCCNNC(=O)C 22a_100025702795_100000070787 [0,2,0,0,0,0|2,0,0]=4 2929 B8R0.7 CCCCOCC(=O)C 1458a_100000070787_100011995733 [0,2,0,0,0,0|2,0,0]=4 2930 B8R0.7 CCCCOCC(=O)C 1458a_100000757543_200000210301 [0,2,0,0,0,0|2,0,0]=4 2931 B8R0.7 CCCCOCC(=O)C 34a_100000211253_100000210210 [0,2,0,0,0,0|2,0,0]=4 2932 B8R0.7 CCCCOCC(=O)N 34a_100000210227_100000187820 [0,2,0,0,0,0|2,0,0]=4 2933 B8R0.7 CCCCOCC(=O)N 7a_100000210227_100000187820 [0,2,0,0,0,0|2,0,0]=4 2934 B8R0.7 CCCCOCC(=O)[13CH3] 1458a_100000757543_200025704644 [0,2,0,0,0,0|2,0,0]=4 2935 B8R0.7 CCCCOCC(=O)[O-] 34a_100000210227_100020667443 [0,2,0,0,0,0|1,0,1]=4 2936 B8R0.7 CCCCSCC(=O)C 1458a_100000191162_200000210301 [0,2,0,0,0,0|2,0,0]=4 2937 B8R0.7 CCCCSCC(=O)N 62a_100000210211_100000747473 [0,2,0,0,0,0|2,0,0]=4 2938 B8R0.7 CCCCSCC(=O)N 62a_100000747473_100000210210 [0,2,0,0,0,0|2,0,0]=4 2939 B8R0.7 CCCCSCC(=O)[13CH3] 1458a_100000191162_200025704644 [0,2,0,0,0,0|2,0,0]=4 2940 B8R0.7 CCCCSCC(=O)[O-] 62a_100000210211_100020667443 [0,2,0,0,0,0|1,0,1]=4 2941 B8R0.7 CCCCSCC(=O)[O-] 62a_100020667443_100000210210 [0,2,0,0,0,0|1,0,1]=4 2942 B8R0.7 CCCNOCC(=O)O 269956a_100000106656_100000210207 [0,2,0,0,0,0|1,0,0]=3 2943 B8R0.7 CCCOCCC(=O)C 1458a_100000070787_100011215938 [0,2,0,0,0,0|1,1,0]=4 2944 B8R0.7 CCCOCCC(=O)C 34a_100000759926_100000210303 [0,2,0,0,0,0|1,1,0]=4 2945 B8R0.7 CCCOCCC(=O)C 7a_100000759926_100000210303 [0,2,0,0,0,0|1,1,0]=4 2946 B8R0.7 CCCOCCC(=O)N 34a_100000210258_100000731001 [0,2,0,0,0,0|1,1,0]=4 2947 B8R0.7 CCCOCCC(=O)N 34a_100000757172_100000210303 [0,2,0,0,0,0|1,1,0]=4 2948 B8R0.7 CCCOCCC(=O)N 7a_100000757172_100000210303 [0,2,0,0,0,0|1,1,0]=4 2949 B8R0.7 CCCOCOC(=O)C 34a_100000210258_100009813279 [0,2,0,0,0,0|2,0,0]=4 2950 B8R0.7 CCCSCCC(=O)C 62a_100000053229_100000210303 [0,2,0,0,0,0|1,0,0]=3 2951 B8R0.7 CCCSCCC(=O)C 62a_100000210303_100000053229 [0,2,0,0,0,0|1,0,0]=3 2952 B8R0.7 CCCSCCC(=O)N 62a_100000210303_100000744528 [0,2,0,0,0,0|1,0,0]=3 2953 B8R0.7 CCCSCCC(=O)N 62a_100000744528_100000210303 [0,2,0,0,0,0|1,0,0]=3 2954 B8R0.7 CCCSCCC(C)O 62a_100000210303_100012276601 [0,2,0,0,0,0|1,0,1]=4 2955 B8R0.7 CCCSCCC(C)O 62a_100012276601_100000210303 [0,2,0,0,0,0|1,0,1]=4 2956 B8R0.7 CCCSCOC(=O)C 62a_100000076356_100000210303 [0,2,0,0,0,0|2,0,0]=4 2957 B8R0.7 CCCSCOC(=O)C 62a_100000210303_100000076356 [0,2,0,0,0,0|2,0,0]=4 2958 B8R0.7 CCNCCCC(=O)N 34a_100000739312_100000210202 [0,2,0,0,0,0|2,0,0]=4 2959 B8R0.7 CCNCCNC(=O)C 2230a_100000209853_100000210202 [0,2,0,0,0,0|2,0,0]=4 2960 B8R0.7 CCNCCNC(=O)C 2230a_100015525214_100000189650 [0,2,0,0,0,0|2,0,0]=4 2961 B8R0.7 CCNCCNC(=O)N 2230a_100015525214_200000034859 [0,2,0,0,0,0|2,0,0]=4 2962 B8R0.7 CCNCCNC(=O)N 34a_100020590234_100000210202 [0,2,0,0,0,0|2,0,0]=4 2963 B8R0.7 CCOCCCC(=O)C 1458a_100000070787_100012232248 [0,2,0,0,0,0|1,1,0]=4 2964 B8R0.7 CCOCCCC(=O)C 34a_100000759063_100000210202 [0,2,0,0,0,0|1,1,0]=4 2965 B8R0.7 CCOCCCC(=O)C 34a_100121572206_100000685027 [0,2,0,0,0,0|1,1,0]=4 2966 B8R0.7 CCOCCCC(=O)C 7a_100000759063_100000210202 [0,2,0,0,0,0|1,1,0]=4 2967 B8R0.7 CCOCCCC(=O)N 34a_100121572206_100102525003 [0,2,0,0,0,0|1,1,0]=4 2968 B8R0.7 CCOCCNC(=O)C 11a_100011200944_100015343762 [0,2,0,0,0,0|1,1,0]=4 2969 B8R0.7 CCOCCNC(=O)C 1626a_102516460346_100015343762 [0,2,0,0,0,0|1,1,0]=4 2970 B8R0.7 CCOCCNC(=O)C 240690a_100011200944_100015343762 [0,2,0,0,0,0|1,1,0]=4 2971 B8R0.7 CCOCCNC(=O)C 34a_100000158858_100000210202 [0,2,0,0,0,0|1,1,0]=4 2972 B8R0.7 CCOCCNC(=O)C 527a_100011200944_100103153847 [0,2,0,0,0,0|1,1,0]=4 2973 B8R0.7 CCOCCNC(=O)N 34a_100000181757_100000210202 [0,2,0,0,0,0|1,1,0]=4 2974 B8R0.7 CCOCCOC(=O)C 34a_100121572206_100009814007 [0,2,0,0,0,0|1,1,0]=4 2975 B8R0.7 CCOCCOC(=O)N 34a_100121572206_200011214921 [0,2,0,0,0,0|1,1,0]=4 2976 B8R0.7 CCOCCOC(=O)N 7a_100000766696_100000210202 [0,2,0,0,0,0|1,1,0]=4 2977 B8R0.7 CCOCNCC(=O)O 269956a_100016091260_100000739092 [0,2,0,0,0,0|0,1,0]=3 2978 B8R0.7 CCOCSCC(=O)N 62a_100000739092_100000747473 [0,2,0,0,0,0|1,1,0]=4 2979 B8R0.7 CCOCSCC(=O)N 62a_100000747473_100000739092 [0,2,0,0,0,0|1,1,0]=4 2980 B8R0.7 CCOCSCC(=O)[O-] 62a_100000739092_100020667443 [0,2,0,0,0,0|0,1,1]=4 2981 B8R0.7 CCOCSCC(=O)[O-] 62a_100020667443_100000739092 [0,2,0,0,0,0|0,1,1]=4 2982 B8R0.7 CCSCCC=C(C)C 62a_100000210202_100011217483 [0,2,0,0,0,0|2,0,0]=4 2983 B8R0.7 CCSCCC=C(C)C 62a_100011217483_100000210202 [0,2,0,0,0,0|2,0,0]=4 2984 B8R0.7 CCSCCC=C(F)F 62a_100000210202_200009816681 [0,2,0,0,0,0|2,0,0]=4 2985 B8R0.7 CCSCCC=C(F)F 62a_200009816681_100000210202 [0,2,0,0,0,0|2,0,0]=4 2986 B8R0.7 CCSCCCC(=O)C 62a_100000210202_100011215641 [0,2,0,0,0,0|1,0,0]=3 2987 B8R0.7 CCSCCCC(=O)C 62a_100011215641_100000210202 [0,2,0,0,0,0|1,0,0]=3 2988 B8R0.7 CCSCCCC(=O)N 62a_100000210202_100102525003 [0,2,0,0,0,0|1,0,0]=3 2989 B8R0.7 CCSCCCC(=O)N 62a_100102525003_100000210202 [0,2,0,0,0,0|1,0,0]=3 2990 B8R0.7 CCSCCCC(C)O 62a_100000210202_200000718107 [0,2,0,0,0,0|1,0,1]=4 2991 B8R0.7 CCSCCCC(C)O 62a_200000718107_100000210202 [0,2,0,0,0,0|1,0,1]=4 2992 B8R0.7 CCSCCNC(=O)C 11a_100000106463_100015343762 [0,2,0,0,0,0|1,0,0]=3 2993 B8R0.7 CCSCCNC(=O)C 1626a_100000106463_100015343762 [0,2,0,0,0,0|1,0,0]=3 2994 B8R0.7 CCSCCNC(=O)C 240690a_100000106463_100015343762 [0,2,0,0,0,0|1,0,0]=3 2995 B8R0.7 CCSCCNC(=O)C 527a_100000106463_100103153847 [0,2,0,0,0,0|1,0,0]=3 2996 B8R0.7 CCSCCNC(=O)C 62a_100000189650_100000210202 [0,2,0,0,0,0|1,0,0]=3 2997 B8R0.7 CCSCCNC(=O)C 62a_100000210202_100000189650 [0,2,0,0,0,0|1,0,0]=3 2998 B8R0.7 CCSCCNC(=O)N 62a_100000210202_200000034859 [0,2,0,0,0,0|1,0,0]=3 2999 B8R0.7 CCSCCNC(=O)N 62a_200000034859_100000210202 [0,2,0,0,0,0|1,0,0]=3 3000 B8R0.7 CCSCCOC(=O)C 62a_100000210202_100009814007 [0,2,0,0,0,0|1,0,0]=3 3001 B8R0.7 CCSCCOC(=O)C 62a_100009814007_100000210202 [0,2,0,0,0,0|1,0,0]=3 3002 B8R0.7 CCSCCOC(=O)N 62a_100000210202_200011214921 [0,2,0,0,0,0|1,0,0]=3 3003 B8R0.7 CCSCCOC(=O)N 62a_200011214921_100000210202 [0,2,0,0,0,0|1,0,0]=3 3004 B8R0.7 CNCCCCC(=O)C 34a_100102657272_100009817362 [0,2,0,0,0,0|2,0,0]=4 3005 B8R0.7 CNCCCCC(=O)C 7a_106832991635_100000735457 [0,2,0,0,0,0|2,0,0]=4 3006 B8R0.7 CNCCCCC(=O)N 34a_100000696515_200000210301 [0,2,0,0,0,0|2,0,0]=4 3007 B8R0.7 CNCCCNC(=O)C 34a_100000736810_200000210301 [0,2,0,0,0,0|2,0,0]=4 3008 B8R0.7 CNCCCOC(=O)C 34a_100102657272_100000042594 [0,2,0,0,0,0|2,0,0]=4 3009 B8R0.7 CNCCCOC(=O)C 7a_106832991635_100000042594 [0,2,0,0,0,0|2,0,0]=4 3010 B8R0.7 CNCCCSC(=O)C 2230a_106832991635_100000038929 [0,2,0,0,0,0|2,0,0]=4 3011 B8R0.7 CNCCCSC(=O)C 34a_100102657272_100000038929 [0,2,0,0,0,0|2,0,0]=4 3012 B8R0.7 CNCCCSC(=O)C 7a_106832991635_100000038929 [0,2,0,0,0,0|2,0,0]=4 3013 B8R0.7 CNCCOCC(=O)N 2230a_106832991635_100000076697 [0,2,0,0,0,0|2,0,0]=4 3014 B8R0.7 CNCCOCC(=O)N 34a_100102657272_100000076697 [0,2,0,0,0,0|2,0,0]=4 3015 B8R0.7 CNCCOCC(=O)N 7a_106832991635_100000076697 [0,2,0,0,0,0|2,0,0]=4 3016 B8R0.7 CNCCOCC(=O)O 269956a_100000700818_200000210301 [0,2,0,0,0,0|1,0,0]=3 3017 B8R0.7 COCCCCC(=O)C 1458a_100000070787_100000755781 [0,2,0,0,0,0|1,1,0]=4 3018 B8R0.7 COCCCCC(=O)C 34a_100138415774_100009817362 [0,2,0,0,0,0|1,1,0]=4 3019 B8R0.7 COCCCCC(=O)N 34a_100012022536_200000210301 [0,2,0,0,0,0|1,1,0]=4 3020 B8R0.7 COCCCCC(=O)N 7a_100012022536_200000210301 [0,2,0,0,0,0|1,1,0]=4 3021 B8R0.7 COCCCNC(=O)C 1626a_100150723488_100015343762 [0,2,0,0,0,0|1,1,0]=4 3022 B8R0.7 COCCCNC(=O)C 240690a_100150723488_100015343762 [0,2,0,0,0,0|1,1,0]=4 3023 B8R0.7 COCCCNC(=O)C 34a_100000752032_200000210301 [0,2,0,0,0,0|1,1,0]=4 3024 B8R0.7 COCCCNC(=O)C 527a_100150723488_100103153847 [0,2,0,0,0,0|1,1,0]=4 3025 B8R0.7 COCCCOC(=O)C 34a_100138415774_100000042594 [0,2,0,0,0,0|1,1,0]=4 3026 B8R0.7 COCCCSC(=O)C 34a_100138415774_100000038929 [0,2,0,0,0,0|1,1,0]=4 3027 B8R0.7 COCCNCC(=O)N 2230a_100000209980_100000747473 [0,2,0,0,0,0|1,1,0]=4 3028 B8R0.7 COCCNCC(=O)N 2230a_100000711301_100011201679 [0,2,0,0,0,0|1,1,0]=4 3029 B8R0.7 COCCNCC(=O)O 269956a_100016091260_100000233755 [0,2,0,0,0,0|0,1,0]=3 3030 B8R0.7 COCCNNC(=O)C 22a_100000741390_100000070787 [0,2,0,0,0,0|1,1,0]=4 3031 B8R0.7 COCCOCC(=O)C 1458a_100000211095_200000210301 [0,2,0,0,0,0|1,1,0]=4 3032 B8R0.7 COCCOCC(=O)C 34a_100000211253_100011201679 [0,2,0,0,0,0|1,1,0]=4 3033 B8R0.7 COCCOCC(=O)N 34a_100000210237_100000187820 [0,2,0,0,0,0|1,1,0]=4 3034 B8R0.7 COCCOCC(=O)N 34a_100138415774_100000076697 [0,2,0,0,0,0|1,1,0]=4 3035 B8R0.7 COCCOCC(=O)[13CH3] 1458a_100000211095_200025704644 [0,2,0,0,0,0|1,1,0]=4 3036 B8R0.7 COCCOCC(=O)[O-] 34a_100000210237_100020667443 [0,2,0,0,0,0|0,1,1]=4 3037 B8R0.7 COCCSCC(=O)N 62a_100000233755_100000747473 [0,2,0,0,0,0|1,1,0]=4 3038 B8R0.7 COCCSCC(=O)N 62a_100000747473_100000233755 [0,2,0,0,0,0|1,1,0]=4 3039 B8R0.7 COCCSCC(=O)[O-] 62a_100000233755_100020667443 [0,2,0,0,0,0|0,1,1]=4 3040 B8R0.7 COCCSCC(=O)[O-] 62a_100020667443_100000233755 [0,2,0,0,0,0|0,1,1]=4 3041 B8R0.7 COCNOCC(=O)O 269956a_100000106656_100000766300 [0,2,0,0,0,0|0,1,0]=3 3042 B8R0.7 COCSCCC(=O)C 62a_100000053229_100000766300 [0,2,0,0,0,0|1,0,0]=3 3043 B8R0.7 COCSCCC(=O)C 62a_100000766300_100000053229 [0,2,0,0,0,0|1,0,0]=3 3044 B8R0.7 COCSCCC(=O)N 62a_100000744528_100000766300 [0,2,0,0,0,0|1,0,0]=3 3045 B8R0.7 COCSCCC(=O)N 62a_100000766300_100000744528 [0,2,0,0,0,0|1,0,0]=3 3046 B8R0.7 COCSCCC(C)O 62a_100000766300_100012276601 [0,2,0,0,0,0|1,0,1]=4 3047 B8R0.7 COCSCCC(C)O 62a_100012276601_100000766300 [0,2,0,0,0,0|1,0,1]=4 3048 B8R0.7 COCSCOC(=O)C 62a_100000076356_100000766300 [0,2,0,0,0,0|1,1,0]=4 3049 B8R0.7 COCSCOC(=O)C 62a_100000766300_100000076356 [0,2,0,0,0,0|1,1,0]=4 3050 B8R0.7 CSCCCCB(O)O 62a_200000210301_200009817182 [0,2,0,0,0,0|1,0,1]=4 3051 B8R0.7 CSCCCCB(O)O 62a_200009817182_200000210301 [0,2,0,0,0,0|1,0,1]=4 3052 B8R0.7 CSCCCCC(=O)C 62a_100000735457_200000210301 [0,2,0,0,0,0|1,0,0]=3 3053 B8R0.7 CSCCCCC(=O)C 62a_200000210301_100000735457 [0,2,0,0,0,0|1,0,0]=3 3054 B8R0.7 CSCCCNC(=O)C 11a_100000749238_100015343762 [0,2,0,0,0,0|1,0,0]=3 3055 B8R0.7 CSCCCNC(=O)C 1626a_100000749238_100015343762 [0,2,0,0,0,0|1,0,0]=3 3056 B8R0.7 CSCCCNC(=O)C 240690a_100000749238_100015343762 [0,2,0,0,0,0|1,0,0]=3 3057 B8R0.7 CSCCCNC(=O)C 527a_100000749238_100103153847 [0,2,0,0,0,0|1,0,0]=3 3058 B8R0.7 CSCCCOC(=O)C 62a_100000042594_200000210301 [0,2,0,0,0,0|1,0,0]=3 3059 B8R0.7 CSCCCOC(=O)C 62a_200000210301_100000042594 [0,2,0,0,0,0|1,0,0]=3 3060 B8R0.7 CSCCCOC(=S)C 62a_200000210301_200135323944 [0,2,0,0,0,0|1,1,0]=4 3061 B8R0.7 CSCCCOC(=S)C 62a_200135323944_200000210301 [0,2,0,0,0,0|1,1,0]=4 3062 B8R0.7 CSCCCSC(=O)C 62a_100000038929_200000210301 [0,2,0,0,0,0|1,0,0]=3 3063 B8R0.7 CSCCCSC(=O)C 62a_200000210301_100000038929 [0,2,0,0,0,0|1,0,0]=3 3064 B8R0.7 CSCCNCC(=O)N 2230a_100000711301_100000751147 [0,2,0,0,0,0|1,0,0]=3 3065 B8R0.7 CSCCNCC(=O)N 2230a_100020590264_100000747473 [0,2,0,0,0,0|1,0,0]=3 3066 B8R0.7 CSCCNCC(=O)O 269956a_100016091260_100000212216 [0,2,0,0,0,0|0,0,0]=2 3067 B8R0.7 CSCCNCC(C)O 2230a_100000210904_100000751147 [0,2,0,0,0,0|1,0,1]=4 3068 B8R0.7 CSCCNCC(C)O 2230a_100020590264_100011218427 [0,2,0,0,0,0|1,0,1]=4 3069 B8R0.7 CSCCNCC(C)O 34a_100000210904_100000212216 [0,2,0,0,0,0|1,0,1]=4 3070 B8R0.7 CSCCNC[C@@H](C)O 2230a_100020590264_100009817552 [0,2,0,0,0,0|1,0,1]=4 3071 B8R0.7 CSCCOCC(=O)C 34a_100000211253_100000212216 [0,2,0,0,0,0|1,0,0]=3 3072 B8R0.7 CSCCOCC(=O)N 34a_100000230434_100000187820 [0,2,0,0,0,0|1,0,0]=3 3073 B8R0.7 CSCCOCC(=O)N 62a_100000076697_200000210301 [0,2,0,0,0,0|1,0,0]=3 3074 B8R0.7 CSCCOCC(=O)N 62a_200000210301_100000076697 [0,2,0,0,0,0|1,0,0]=3 3075 B8R0.7 CSCCOCC(=O)N 7a_100000230434_100000187820 [0,2,0,0,0,0|1,0,0]=3 3076 B8R0.7 CSCCOCC(=O)[O-] 34a_100000230434_100020667443 [0,2,0,0,0,0|0,0,1]=3 3077 B8R0.7 CSCCOCC(C)O 34a_100000230434_100011218427 [0,2,0,0,0,0|1,0,1]=4 3078 B8R0.7 CSCCOCC(C)O 7a_100000230434_100011218427 [0,2,0,0,0,0|1,0,1]=4 3079 B8R0.7 CSCCOC[C@@H](C)O 34a_100000230434_100009817552 [0,2,0,0,0,0|1,0,1]=4 3080 B8R0.7 CSCCOC[C@@H](C)O 7a_100000230434_100009817552 [0,2,0,0,0,0|1,0,1]=4 3081 B8R0.7 CSCCOC[N+](=O)[O-] 34a_100000230434_100000761209 [0,2,0,0,0,0|1,0,1]=4 3082 B8R0.7 CSCCSCC(=O)N 62a_100000212216_100000747473 [0,2,0,0,0,0|1,0,0]=3 3083 B8R0.7 CSCCSCC(=O)N 62a_100000747473_100000751147 [0,2,0,0,0,0|1,0,0]=3 3084 B8R0.7 CSCCSCC(=O)[O-] 62a_100000212216_100020667443 [0,2,0,0,0,0|0,0,1]=3 3085 B8R0.7 CSCCSCC(=O)[O-] 62a_100020667443_100000751147 [0,2,0,0,0,0|0,0,1]=3 3086 B8R0.7 CSCCSCC(C)O 62a_100000212216_100011218427 [0,2,0,0,0,0|1,0,1]=4 3087 B8R0.7 CSCCSCC(C)O 62a_100011218427_100000751147 [0,2,0,0,0,0|1,0,1]=4 3088 B8R0.7 CSCCSC[C@@H](C)O 62a_100000212216_100009817552 [0,2,0,0,0,0|1,0,1]=4 3089 B8R0.7 CSCCSC[C@@H](C)O 62a_100009817552_100000751147 [0,2,0,0,0,0|1,0,1]=4 3090 B8R0.7 CSCCSC[N+](=O)[O-] 62a_100000212216_100000761209 [0,2,0,0,0,0|1,0,1]=4 3091 B8R0.7 CSCNCC=C(C)C 34a_100000718196_100011218213 [0,2,0,0,0,0|2,0,0]=4 3092 B8R0.7 CSCNCCC(C)O 2230a_200000755665_100011218213 [0,2,0,0,0,0|1,0,1]=4 3093 B8R0.7 CSCNOCC(=O)O 269956a_100000106656_100011218213 [0,2,0,0,0,0|0,0,0]=2 3094 B8R0.7 CSCOCC=C(C)C 34a_100000753907_100011218213 [0,2,0,0,0,0|2,0,0]=4 3095 B8R0.7 CSCOCCC(=O)C 34a_100000759926_100011218213 [0,2,0,0,0,0|1,0,0]=3 3096 B8R0.7 CSCOCCC(=O)N 34a_100000757172_100011218213 [0,2,0,0,0,0|1,0,0]=3 3097 B8R0.7 CSCSCC=C(C)C 62a_100000761012_100011218213 [0,2,0,0,0,0|2,0,0]=4 3098 B8R0.7 CSCSCC=C(C)C 62a_100011218213_100000761012 [0,2,0,0,0,0|2,0,0]=4 3099 B8R0.7 CSCSCCC(=O)C 62a_100000053229_100011218213 [0,2,0,0,0,0|1,0,0]=3 3100 B8R0.7 CSCSCCC(=O)C 62a_100011218213_100000053229 [0,2,0,0,0,0|1,0,0]=3 3101 B8R0.7 CSCSCCC(=O)N 62a_100000744528_100011218213 [0,2,0,0,0,0|1,0,0]=3 3102 B8R0.7 CSCSCCC(=O)N 62a_100011218213_100000744528 [0,2,0,0,0,0|1,0,0]=3 3103 B8R0.7 CSCSCCC(C)O 62a_100011218213_100012276601 [0,2,0,0,0,0|1,0,1]=4 3104 B8R0.7 CSCSCCC(C)O 62a_100012276601_100011218213 [0,2,0,0,0,0|1,0,1]=4 3105 B8R0.7 CSCSCOC(=O)C 62a_100000076356_100011218213 [0,2,0,0,0,0|1,0,0]=3 3106 B8R0.7 CSCSCOC(=O)C 62a_100011218213_100000076356 [0,2,0,0,0,0|1,0,0]=3 3107 B8R0.7 FCSCCC=C(F)F 62a_100015361967_200009816681 [0,2,0,0,0,0|2,0,0]=4 3108 B8R0.7 FCSCCC=C(F)F 62a_200009816681_100015361967 [0,2,0,0,0,0|2,0,0]=4 3109 B8R0.7 N#CCCNCC(=O)O 269956a_100016091260_100011215226 [0,2,0,0,0,0|1,0,1]=4 3110 B8R0.7 N#CCNOCC(=O)O 269956a_100000106656_100011215382 [0,2,0,0,0,0|2,0,0]=4 3111 B8R0.7 N#CCOCCC(=O)N 7a_100000757172_100011215382 [0,2,0,0,0,0|1,1,0]=4 3112 B8R0.7 N#CCSCCC(=O)N 62a_100000744528_100011215382 [0,2,0,0,0,0|1,0,0]=3 3113 B8R0.7 N#CCSCCC(=O)N 62a_100011215382_100000744528 [0,2,0,0,0,0|1,0,0]=3 3114 B8R0.7 N#CSCNCC(=O)O 269956a_100016091260_100000211825 [0,2,0,0,0,0|0,0,1]=3 3115 B8R0.7 N#CSCSCC(=O)N 62a_100000211825_100000747473 [0,2,0,0,0,0|1,0,1]=4 3116 B8R0.7 N#CSCSCC(=O)N 62a_100000747473_100000211825 [0,2,0,0,0,0|1,0,1]=4 3117 B8R0.7 N#CSCSCC(=O)[O-] 62a_100000211825_100020667443 [0,2,0,0,0,0|0,0,2]=4 3118 B8R0.7 N#CSCSCC(=O)[O-] 62a_100020667443_100000211825 [0,2,0,0,0,0|0,0,2]=4 3119 B8R0.7 NC(=O)CCCNCF 34a_100000739312_100015361967 [0,2,0,0,0,0|2,0,0]=4 3120 B8R0.7 NC(=O)CCCSCF 62a_100015361967_100102525003 [0,2,0,0,0,0|1,0,0]=3 3121 B8R0.7 NC(=O)CCCSCF 62a_100102525003_100015361967 [0,2,0,0,0,0|1,0,0]=3 3122 B8R0.7 NC(=O)CCNCCF 34a_100000724931_100000731001 [0,2,0,0,0,0|2,0,0]=4 3123 B8R0.7 NC(=O)CCNCCO 2230a_100016997473_100000744528 [0,2,0,0,0,0|2,0,0]=4 3124 B8R0.7 NC(=O)CCNCCO 34a_100016990907_100000731001 [0,2,0,0,0,0|2,0,0]=4 3125 B8R0.7 NC(=O)CCOCC=O 34a_100000757172_200009817547 [0,2,0,0,0,0|1,1,0]=4 3126 B8R0.7 NC(=O)CCOCC=O 7a_100000757172_200015260668 [0,2,0,0,0,0|1,1,0]=4 3127 B8R0.7 NC(=O)CCOCCBr 34a_100000211926_100000731001 [0,2,0,0,0,0|1,1,0]=4 3128 B8R0.7 NC(=O)CCOCCF 34a_100000757172_100011217306 [0,2,0,0,0,0|1,1,0]=4 3129 B8R0.7 NC(=O)CCOCCF 7a_100000757172_100011217306 [0,2,0,0,0,0|1,1,0]=4 3130 B8R0.7 NC(=O)CCOCCO 34a_100000757172_100000211926 [0,2,0,0,0,0|1,1,0]=4 3131 B8R0.7 NC(=O)CCOCCO 7a_100000757172_100000211926 [0,2,0,0,0,0|1,1,0]=4 3132 B8R0.7 NC(=O)CCSCC=O 62a_100000744528_200015260668 [0,2,0,0,0,0|1,0,0]=3 3133 B8R0.7 NC(=O)CCSCC=O 62a_200015260668_100000744528 [0,2,0,0,0,0|1,0,0]=3 3134 B8R0.7 NC(=O)CCSCCF 62a_100000744528_100011217306 [0,2,0,0,0,0|1,0,0]=3 3135 B8R0.7 NC(=O)CCSCCF 62a_100011217306_100000744528 [0,2,0,0,0,0|1,0,0]=3 3136 B8R0.7 NC(=O)CCSCCO 62a_100000211926_100000744528 [0,2,0,0,0,0|1,0,0]=3 3137 B8R0.7 NC(=O)CCSCCO 62a_100000744528_100000211926 [0,2,0,0,0,0|1,0,0]=3 3138 B8R0.7 NC(=O)CNCCCF 2230a_100000711301_100011934791 [0,2,0,0,0,0|2,0,0]=4 3139 B8R0.7 NC(=O)CNCCCF 2230a_100015189416_100000747473 [0,2,0,0,0,0|2,0,0]=4 3140 B8R0.7 NC(=O)CNCCCF 34a_100015189416_100000187820 [0,2,0,0,0,0|2,0,0]=4 3141 B8R0.7 NC(=O)CNCCCO 2230a_100000711301_100000230001 [0,2,0,0,0,0|2,0,0]=4 3142 B8R0.7 NC(=O)COCCCBr 34a_100011217188_100000187820 [0,2,0,0,0,0|2,0,0]=4 3143 B8R0.7 NC(=O)COCCCCl 34a_100000230001_100000187820 [0,2,0,0,0,0|2,0,0]=4 3144 B8R0.7 NC(=O)COCCCF 34a_100000759539_100000187820 [0,2,0,0,0,0|2,0,0]=4 3145 B8R0.7 NC(=O)CSCCCF 62a_100000747473_100011934791 [0,2,0,0,0,0|2,0,0]=4 3146 B8R0.7 NC(=O)CSCCCF 62a_100011934791_100000747473 [0,2,0,0,0,0|2,0,0]=4 3147 B8R0.7 NC(=O)CSCCCO 62a_100000747473_100011215043 [0,2,0,0,0,0|2,0,0]=4 3148 B8R0.7 NC(=O)CSCCCO 62a_100011215043_100000747473 [0,2,0,0,0,0|2,0,0]=4 3149 B8R0.7 NC(=O)NCCNCF 34a_100020590234_100015361967 [0,2,0,0,0,0|2,0,0]=4 3150 B8R0.7 NC(=O)NCCOCF 34a_100000181757_100015361967 [0,2,0,0,0,0|1,1,0]=4 3151 B8R0.7 NC(=O)NCCSCF 62a_100015361967_200000034859 [0,2,0,0,0,0|1,0,0]=3 3152 B8R0.7 NC(=O)NCCSCF 62a_200000034859_100015361967 [0,2,0,0,0,0|1,0,0]=3 3153 B8R0.7 NC(=O)OCCOCF 7a_100000766696_100015361967 [0,2,0,0,0,0|1,1,0]=4 3154 B8R0.7 NC(=O)OCCSCF 62a_100015361967_200011214921 [0,2,0,0,0,0|1,0,0]=3 3155 B8R0.7 NC(=O)OCCSCF 62a_200011214921_100015361967 [0,2,0,0,0,0|1,0,0]=3 3156 B8R0.7 NCCCOCC(=O)N 34a_100000182051_100000187820 [0,2,0,0,0,0|2,0,0]=4 3157 B8R0.7 NCCCOCC(=O)[O-] 34a_100000182051_100020667443 [0,2,0,0,0,0|1,0,1]=4 3158 B8R0.7 NCCOCCC(=O)N 34a_100000210304_100000731001 [0,2,0,0,0,0|1,1,0]=4 3159 B8R0.7 O=C(O)CNCCCF 269956a_100016091260_100011934791 [0,2,0,0,0,0|1,0,0]=3 3160 B8R0.7 O=C(O)CNCCCO 269956a_100016091260_100011215043 [0,2,0,0,0,0|1,0,0]=3 3161 B8R0.7 O=C(O)CONCCF 269956a_100000106656_100011217306 [0,2,0,0,0,0|2,0,0]=4 3162 B8R0.7 O=C(O)CONCCO 269956a_100000106656_100000211926 [0,2,0,0,0,0|2,0,0]=4 3163 B8R0.7 O=C([O-])CNCCCF 34a_100015189416_100020667443 [0,2,0,0,0,0|1,0,1]=4 3164 B8R0.7 O=C([O-])COCCCBr 34a_100011217188_100020667443 [0,2,0,0,0,0|1,0,1]=4 3165 B8R0.7 O=C([O-])COCCCCl 34a_100000230001_100020667443 [0,2,0,0,0,0|1,0,1]=4 3166 B8R0.7 O=C([O-])COCCCF 34a_100000759539_100020667443 [0,2,0,0,0,0|1,0,1]=4 3167 B8R0.7 O=C([O-])CSCCCF 62a_100011934791_100020667443 [0,2,0,0,0,0|1,0,1]=4 3168 B8R0.7 O=C([O-])CSCCCF 62a_100020667443_100011934791 [0,2,0,0,0,0|1,0,1]=4 3169 B8R0.7 O=C([O-])CSCCCO 62a_100011215043_100020667443 [0,2,0,0,0,0|1,0,1]=4 3170 B8R0.7 O=C([O-])CSCCCO 62a_100020667443_100011215043 [0,2,0,0,0,0|1,0,1]=4 3171 B8R0.7 O=CCNOCC(=O)O 269956a_100000106656_200015260668 [0,2,0,0,0,0|2,0,0]=4 3172 B8R0.7 [13CH3]C(=O)CCCCCO 1458a_100102619762_200025704644 [0,2,0,0,0,0|2,0,0]=4 3173 B8R0.7 [13CH3]C(=O)CCOCCO 1458a_100011229844_200025704644 [0,2,0,0,0,0|1,1,0]=4 3174 B8R0.7 [13CH3]NCCCCC(=O)N 34a_100000696515_200025704644 [0,2,0,0,0,0|2,0,0]=4 3175 B8R0.7 [13CH3]NCCOCC(=O)O 269956a_100000700818_200025704644 [0,2,0,0,0,0|1,0,0]=3 3176 B8R0.7 [13CH3]OCCCCC(=O)N 34a_100012022536_200025704644 [0,2,0,0,0,0|1,1,0]=4 3177 B8R0.7 [13CH3]OCCCCC(=O)N 7a_100012022536_200025704644 [0,2,0,0,0,0|1,1,0]=4 3178 B8R0.7 [13CH3]SCCCCB(O)O 62a_200009817182_200025704644 [0,2,0,0,0,0|1,0,1]=4 3179 B8R0.7 [13CH3]SCCCCB(O)O 62a_200025704644_200009817182 [0,2,0,0,0,0|1,0,1]=4 3180 B8R0.7 [13CH3]SCCOCC(=O)N 62a_100000076697_200025704644 [0,2,0,0,0,0|1,0,0]=3 3181 B8R0.7 [13CH3]SCCOCC(=O)N 62a_200025704644_100000076697 [0,2,0,0,0,0|1,0,0]=3 3182 B8R0.21 CC(C)(O)CCCS[13CH3] 62a_100009888830_200025704644 [0,2,0,0,0,0|1,0,1]=4 3183 B8R0.21 CC(C)(O)CCCS[13CH3] 62a_200025704644_100009888830 [0,2,0,0,0,0|1,0,1]=4 3184 B8R0.21 CC(C)(O)CCSCF 62a_100000702414_100015361967 [0,2,0,0,0,0|1,0,1]=4 3185 B8R0.21 CC(C)(O)CCSCF 62a_100015361967_100000702414 [0,2,0,0,0,0|1,0,1]=4 3186 B8R0.21 CCSCCC(C)(C)O 62a_100000210202_100000702414 [0,2,0,0,0,0|1,0,1]=4 3187 B8R0.21 CCSCCC(C)(C)O 62a_100000702414_100000210202 [0,2,0,0,0,0|1,0,1]=4 3188 B8R0.21 CCSCCS(=O)(=O)C 62a_100000210202_100000230027 [0,2,0,0,0,0|1,0,1]=4 3189 B8R0.21 CCSCCS(=O)(=O)C 62a_100000731031_100000210202 [0,2,0,0,0,0|1,0,1]=4 3190 B8R0.21 CCSCCS(=O)(=O)[O-] 62a_100000210202_100000762736 [0,2,0,0,0,0|1,0,1]=4 3191 B8R0.21 CCSCCS(=O)(=O)[O-] 62a_100000762736_100000210202 [0,2,0,0,0,0|1,0,1]=4 3192 B8R0.21 CS(=O)(=O)CCCS[13CH3] 62a_100000754308_200025704644 [0,2,0,0,0,0|1,0,1]=4 3193 B8R0.21 CS(=O)(=O)CCCS[13CH3] 62a_200025704644_100000754308 [0,2,0,0,0,0|1,0,1]=4 3194 B8R0.21 CS(=O)(=O)CCSCF 62a_100000731031_100015361967 [0,2,0,0,0,0|1,0,1]=4 3195 B8R0.21 CS(=O)(=O)CCSCF 62a_100015361967_100000230027 [0,2,0,0,0,0|1,0,1]=4 3196 B8R0.21 CS(=O)(=O)NCCS[13CH3] 62a_100000754112_200025704644 [0,2,0,0,0,0|1,0,1]=4 3197 B8R0.21 CS(=O)(=O)NCCS[13CH3] 62a_200025704644_100000754112 [0,2,0,0,0,0|1,0,1]=4 3198 B8R0.21 CS(=O)(=O)OCCS[13CH3] 62a_200000036756_200025704644 [0,2,0,0,0,0|1,0,1]=4 3199 B8R0.21 CS(=O)(=O)OCCS[13CH3] 62a_200025704644_200000036756 [0,2,0,0,0,0|1,0,1]=4 3200 B8R0.21 CSCCCC(C)(C)O 62a_100009888830_200000210301 [0,2,0,0,0,0|1,0,1]=4 3201 B8R0.21 CSCCCC(C)(C)O 62a_200000210301_100009888830 [0,2,0,0,0,0|1,0,1]=4 3202 B8R0.21 CSCCCS(=O)(=O)C 62a_100000754308_200000210301 [0,2,0,0,0,0|1,0,1]=4 3203 B8R0.21 CSCCCS(=O)(=O)C 62a_200000210301_100000754308 [0,2,0,0,0,0|1,0,1]=4 3204 B8R0.21 CSCCCS(=O)(=O)N 62a_100000750626_200000210301 [0,2,0,0,0,0|1,0,1]=4 3205 B8R0.21 CSCCCS(=O)(=O)N 62a_200000210301_100000750626 [0,2,0,0,0,0|1,0,1]=4 3206 B8R0.21 CSCCCS(=O)(=O)[O-] 62a_100009813499_200000210301 [0,2,0,0,0,0|1,0,1]=4 3207 B8R0.21 CSCCCS(=O)(=O)[O-] 62a_200000210301_100009813499 [0,2,0,0,0,0|1,0,1]=4 3208 B8R0.21 CSCCNS(=O)(=O)C 40a_100020590264_100000738038 [0,2,0,0,0,0|1,0,1]=4 3209 B8R0.21 CSCCNS(=O)(=O)C 62a_100000754112_200000210301 [0,2,0,0,0,0|1,0,1]=4 3210 B8R0.21 CSCCNS(=O)(=O)C 62a_200000210301_100000754112 [0,2,0,0,0,0|1,0,1]=4 3211 B8R0.21 CSCCOS(=O)(=O)C 62a_200000036756_200000210301 [0,2,0,0,0,0|1,0,1]=4 3212 B8R0.21 CSCCOS(=O)(=O)C 62a_200000210301_200000036756 [0,2,0,0,0,0|1,0,1]=4 3213 B8R0.21 CSCNCC(C)(C)O 2230a_100000751335_100011218213 [0,2,0,0,0,0|1,0,1]=4 3214 B8R0.21 CSCSCC(C)(C)O 62a_100000764493_100011218213 [0,2,0,0,0,0|1,0,1]=4 3215 B8R0.21 CSCSCC(C)(C)O 62a_100011218213_100000764493 [0,2,0,0,0,0|1,0,1]=4 3216 B8R0.21 CSCSCS(=O)(=O)N 62a_100000741382_100011218213 [0,2,0,0,0,0|1,0,1]=4 3217 B8R0.21 CSCSCS(=O)(=O)N 62a_100011218213_100000741382 [0,2,0,0,0,0|1,0,1]=4 3218 B8R0.21 CSCSCS(=O)(=O)[O-] 62a_100009817235_100011218213 [0,2,0,0,0,0|1,0,1]=4 3219 B8R0.21 CSCSCS(=O)(=O)[O-] 62a_100011218213_100009817235 [0,2,0,0,0,0|1,0,1]=4 3220 B8R0.21 O=S(=O)([O-])CCSCF 62a_100000762736_100015361967 [0,2,0,0,0,0|1,0,1]=4 3221 B8R0.21 O=S(=O)([O-])CCSCF 62a_100015361967_100000762736 [0,2,0,0,0,0|1,0,1]=4 3222 B8R0.21 [13CH3]SCCCS(=O)(=O)N 62a_100000750626_200025704644 [0,2,0,0,0,0|1,0,1]=4 3223 B8R0.21 [13CH3]SCCCS(=O)(=O)N 62a_200025704644_100000750626 [0,2,0,0,0,0|1,0,1]=4 3224 B8R0.21 [13CH3]SCCCS(=O)(=O)[O-] 62a_100009813499_200025704644 [0,2,0,0,0,0|1,0,1]=4 3225 B8R0.21 [13CH3]SCCCS(=O)(=O)[O-] 62a_200025704644_100009813499 [0,2,0,0,0,0|1,0,1]=4 3226 B8R0.28 C=C(C)CCSC(C)C 62a_100000210206_100000730704 [0,2,0,0,0,0|2,0,0]=4 3227 B8R0.28 C=C(C)CCSC(C)C 62a_100000730704_100000210206 [0,2,0,0,0,0|2,0,0]=4 3228 B8R0.28 C=C(C)CNCC(=O)N 2230a_100000711301_100000748629 [0,2,0,0,0,0|2,0,0]=4 3229 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [0,2,0,0,0,0|1,0,0]=3 3230 B8R0.28 C=C(C)COCC(=O)C 34a_100000211253_100000748629 [0,2,0,0,0,0|2,0,0]=4 3231 B8R0.28 C=C(C)COCC(=O)N 34a_100000210245_100000187820 [0,2,0,0,0,0|2,0,0]=4 3232 B8R0.28 C=C(C)COCC(=O)[O-] 34a_100000210245_100020667443 [0,2,0,0,0,0|1,0,1]=4 3233 B8R0.28 C=C(C)CSCC(=O)N 62a_100000747473_100000211660 [0,2,0,0,0,0|2,0,0]=4 3234 B8R0.28 C=C(C)CSCC(=O)N 62a_100000748629_100000747473 [0,2,0,0,0,0|2,0,0]=4 3235 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100000748629_100020667443 [0,2,0,0,0,0|1,0,1]=4 3236 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100020667443_100000211660 [0,2,0,0,0,0|1,0,1]=4 3237 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [0,2,0,0,0,0|1,0,1]=4 3238 B8R0.28 CC(=O)CCC=C(C)C 1458a_100000070787_100011217483 [0,2,0,0,0,0|2,0,0]=4 3239 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [0,2,0,0,0,0|2,0,0]=4 3240 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [0,2,0,0,0,0|2,0,0]=4 3241 B8R0.28 CC(=O)CCCC(C)C 1458a_100000070787_100011214892 [0,2,0,0,0,0|2,0,0]=4 3242 B8R0.28 CC(=O)CCCC(C)C 1458a_100011216857_200000210301 [0,2,0,0,0,0|2,0,0]=4 3243 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [0,2,0,0,0,0|2,0,0]=4 3244 B8R0.28 CC(=O)CCCN(C)C 1458a_100000070787_100000695564 [0,2,0,0,0,0|2,0,0]=4 3245 B8R0.28 CC(=O)CCCN(C)C 269982a_100102631434_100011215641 [0,2,0,0,0,0|2,0,0]=4 3246 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [0,2,0,0,0,0|2,0,0]=4 3247 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [0,2,0,0,0,0|2,0,0]=4 3248 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [0,2,0,0,0,0|2,0,0]=4 3249 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [0,2,0,0,0,0|2,0,0]=4 3250 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [0,2,0,0,0,0|1,1,0]=4 3251 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [0,2,0,0,0,0|2,0,0]=4 3252 B8R0.28 CC(=O)CCOC(C)C 1458a_100000070787_100000211751 [0,2,0,0,0,0|1,1,0]=4 3253 B8R0.28 CC(=O)CCOC(C)C 34a_100000759926_100000210206 [0,2,0,0,0,0|1,1,0]=4 3254 B8R0.28 CC(=O)CCOC(C)C 7a_100000759926_100000210206 [0,2,0,0,0,0|1,1,0]=4 3255 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [0,2,0,0,0,0|1,0,0]=3 3256 B8R0.28 CC(=O)CCSC(C)C 1458a_100000070787_100000730970 [0,2,0,0,0,0|1,0,0]=3 3257 B8R0.28 CC(=O)CCSC(C)C 62a_100000053229_100000210206 [0,2,0,0,0,0|1,0,0]=3 3258 B8R0.28 CC(=O)CCSC(C)C 62a_100000210206_100000053229 [0,2,0,0,0,0|1,0,0]=3 3259 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [0,2,0,0,0,0|2,0,0]=4 3260 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [0,2,0,0,0,0|2,0,0]=4 3261 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [0,2,0,0,0,0|1,0,1]=4 3262 B8R0.28 CC(=O)COCC(C)C 1458a_100011223364_200000210301 [0,2,0,0,0,0|2,0,0]=4 3263 B8R0.28 CC(=O)COCC(C)C 34a_100000211253_100000210624 [0,2,0,0,0,0|2,0,0]=4 3264 B8R0.28 CC(=O)COCC(C)O 34a_100000211253_100011218427 [0,2,0,0,0,0|2,0,0]=4 3265 B8R0.28 CC(=O)COC[C@@H](C)O 34a_100000211253_100009817552 [0,2,0,0,0,0|2,0,0]=4 3266 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [0,2,0,0,0,0|2,0,0]=4 3267 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [0,2,0,0,0,0|2,0,0]=4 3268 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [0,2,0,0,0,0|2,0,0]=4 3269 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [0,2,0,0,0,0|2,0,0]=4 3270 B8R0.28 CC(=O)NCCC(C)C 11a_100000210545_100015343762 [0,2,0,0,0,0|2,0,0]=4 3271 B8R0.28 CC(=O)NCCC(C)C 1626a_100000210545_100015343762 [0,2,0,0,0,0|2,0,0]=4 3272 B8R0.28 CC(=O)NCCC(C)C 240690a_100000210545_100015343762 [0,2,0,0,0,0|2,0,0]=4 3273 B8R0.28 CC(=O)NCCC(C)C 527a_100000210545_100103153847 [0,2,0,0,0,0|2,0,0]=4 3274 B8R0.28 CC(=O)NCCC(C)O 240690a_200000755665_100015343762 [0,2,0,0,0,0|2,0,0]=4 3275 B8R0.28 CC(=O)NCCC(C)O 527a_200000755665_100103153847 [0,2,0,0,0,0|2,0,0]=4 3276 B8R0.28 CC(=O)NCCN(C)C 2230a_100102631434_100000189650 [0,2,0,0,0,0|2,0,0]=4 3277 B8R0.28 CC(=O)NCCN(C)C 240690a_100000210585_100015343762 [0,2,0,0,0,0|2,0,0]=4 3278 B8R0.28 CC(=O)NCCN(C)C 269982a_100102631434_100000189650 [0,2,0,0,0,0|2,0,0]=4 3279 B8R0.28 CC(=O)NCCN(C)C 527a_100000210585_100103153847 [0,2,0,0,0,0|2,0,0]=4 3280 B8R0.28 CC(=O)OCCN(C)C 269982a_100102631434_100009814007 [0,2,0,0,0,0|2,0,0]=4 3281 B8R0.28 CC(=O)OCSC(C)C 62a_100000076356_100000210206 [0,2,0,0,0,0|2,0,0]=4 3282 B8R0.28 CC(=O)OCSC(C)C 62a_100000210206_100000076356 [0,2,0,0,0,0|2,0,0]=4 3283 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [0,2,0,0,0,0|1,0,0]=3 3284 B8R0.28 CC(Br)COCC(=O)N 34a_100012180447_100000187820 [0,2,0,0,0,0|2,0,0]=4 3285 B8R0.28 CC(Br)COCC(=O)[O-] 34a_100012180447_100020667443 [0,2,0,0,0,0|1,0,1]=4 3286 B8R0.28 CC(C)CCCC(=O)[13CH3] 1458a_100011216857_200025704644 [0,2,0,0,0,0|2,0,0]=4 3287 B8R0.28 CC(C)CNCC(=O)N 2230a_100000210953_100000747473 [0,2,0,0,0,0|2,0,0]=4 3288 B8R0.28 CC(C)CNCC(=O)N 2230a_100000711301_100000210760 [0,2,0,0,0,0|2,0,0]=4 3289 B8R0.28 CC(C)CNCC(=O)N 34a_100000210953_100000187820 [0,2,0,0,0,0|2,0,0]=4 3290 B8R0.28 CC(C)CNCC(=O)O 269956a_100016091260_100000210760 [0,2,0,0,0,0|1,0,0]=3 3291 B8R0.28 CC(C)CNCC(=O)[O-] 34a_100000210953_100020667443 [0,2,0,0,0,0|1,0,1]=4 3292 B8R0.28 CC(C)COCC(=O)N 34a_100000210257_100000187820 [0,2,0,0,0,0|2,0,0]=4 3293 B8R0.28 CC(C)COCC(=O)[13CH3] 1458a_100011223364_200025704644 [0,2,0,0,0,0|2,0,0]=4 3294 B8R0.28 CC(C)COCC(=O)[O-] 34a_100000210257_100020667443 [0,2,0,0,0,0|1,0,1]=4 3295 B8R0.28 CC(C)CSCC(=O)N 62a_100000210624_100000747473 [0,2,0,0,0,0|2,0,0]=4 3296 B8R0.28 CC(C)CSCC(=O)N 62a_100000747473_100000210760 [0,2,0,0,0,0|2,0,0]=4 3297 B8R0.28 CC(C)CSCC(=O)[O-] 62a_100000210624_100020667443 [0,2,0,0,0,0|1,0,1]=4 3298 B8R0.28 CC(C)CSCC(=O)[O-] 62a_100020667443_100000210760 [0,2,0,0,0,0|1,0,1]=4 3299 B8R0.28 CC(C)NCCC(=O)N 2230a_100138425928_100000744528 [0,2,0,0,0,0|2,0,0]=4 3300 B8R0.28 CC(C)NCCC(=O)N 34a_100138425928_100000731001 [0,2,0,0,0,0|2,0,0]=4 3301 B8R0.28 CC(C)NOCC(=O)O 269956a_100000106656_100000210206 [0,2,0,0,0,0|2,0,0]=4 3302 B8R0.28 CC(C)OCCC(=O)N 34a_100000212225_100000731001 [0,2,0,0,0,0|1,1,0]=4 3303 B8R0.28 CC(C)OCCC(=O)N 34a_100000757172_100000210206 [0,2,0,0,0,0|1,1,0]=4 3304 B8R0.28 CC(C)OCCC(=O)N 7a_100000757172_100000210206 [0,2,0,0,0,0|1,1,0]=4 3305 B8R0.28 CC(C)SCCC(=O)N 62a_100000210206_100000744528 [0,2,0,0,0,0|1,0,0]=3 3306 B8R0.28 CC(C)SCCC(=O)N 62a_100000744528_100000210206 [0,2,0,0,0,0|1,0,0]=3 3307 B8R0.28 CC(F)COCC(=O)N 34a_100015925927_100000187820 [0,2,0,0,0,0|2,0,0]=4 3308 B8R0.28 CC(F)COCC(=O)[O-] 34a_100015925927_100020667443 [0,2,0,0,0,0|1,0,1]=4 3309 B8R0.28 CC(O)CCSC(C)C 62a_100000210206_100012276601 [0,2,0,0,0,0|1,0,1]=4 3310 B8R0.28 CC(O)CCSC(C)C 62a_100012276601_100000210206 [0,2,0,0,0,0|1,0,1]=4 3311 B8R0.28 CC(O)CNCC(=O)N 2230a_100000210904_100000747473 [0,2,0,0,0,0|2,0,0]=4 3312 B8R0.28 CC(O)CNCC(=O)N 2230a_100000711301_100011218427 [0,2,0,0,0,0|2,0,0]=4 3313 B8R0.28 CC(O)CNCC(=O)N 34a_100000210904_100000187820 [0,2,0,0,0,0|2,0,0]=4 3314 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [0,2,0,0,0,0|1,0,0]=3 3315 B8R0.28 CC(O)CNCC(=O)[O-] 34a_100000210904_100020667443 [0,2,0,0,0,0|1,0,1]=4 3316 B8R0.28 CC(O)CSCC(=O)N 62a_100000747473_100011218427 [0,2,0,0,0,0|2,0,0]=4 3317 B8R0.28 CC(O)CSCC(=O)N 62a_100011218427_100000747473 [0,2,0,0,0,0|2,0,0]=4 3318 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100011218427_100020667443 [0,2,0,0,0,0|1,0,1]=4 3319 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100020667443_100011218427 [0,2,0,0,0,0|1,0,1]=4 3320 B8R0.28 CN(C)CCCC(=O)N 269982a_100102631434_100102525003 [0,2,0,0,0,0|2,0,0]=4 3321 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [0,2,0,0,0,0|1,0,0]=3 3322 B8R0.28 CN(C)CCNC(=O)N 2230a_100102631434_200000034859 [0,2,0,0,0,0|2,0,0]=4 3323 B8R0.28 CN(C)CCNC(=O)N 269982a_100102631434_200000034859 [0,2,0,0,0,0|2,0,0]=4 3324 B8R0.28 CN(C)CCOC(=O)N 269982a_100102631434_200011214921 [0,2,0,0,0,0|2,0,0]=4 3325 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [0,2,0,0,0,0|1,0,0]=3 3326 B8R0.28 C[C@@H](Cl)COCC(=O)N 34a_100016084084_100000187820 [0,2,0,0,0,0|2,0,0]=4 3327 B8R0.28 C[C@@H](Cl)COCC(=O)[O-] 34a_100016084084_100020667443 [0,2,0,0,0,0|1,0,1]=4 3328 B8R0.28 C[C@@H](N)COCC(=O)N 34a_100000737577_100000187820 [0,2,0,0,0,0|2,0,0]=4 3329 B8R0.28 C[C@@H](N)COCC(=O)[O-] 34a_100000737577_100020667443 [0,2,0,0,0,0|1,0,1]=4 3330 B8R0.28 C[C@@H](O)CNCC(=O)N 2230a_100000711301_100009817552 [0,2,0,0,0,0|2,0,0]=4 3331 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [0,2,0,0,0,0|1,0,0]=3 3332 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100000747473_100009817552 [0,2,0,0,0,0|2,0,0]=4 3333 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100009817552_100000747473 [0,2,0,0,0,0|2,0,0]=4 3334 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100009817552_100020667443 [0,2,0,0,0,0|1,0,1]=4 3335 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100020667443_100009817552 [0,2,0,0,0,0|1,0,1]=4 3336 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [0,2,0,0,0,0|2,0,0]=4 3337 B8R0.28 O=C(O)CNCC(F)F 269956a_100016091260_100011934356 [0,2,0,0,0,0|2,0,0]=4 3338 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [0,2,0,0,0,0|2,0,0]=4 3339 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [0,2,0,0,0,0|2,0,0]=4 3340 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [0,2,0,0,0,0|2,0,0]=4 3341 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [0,2,0,0,0,0|2,0,0]=4 3342 B8R0.12 CC(C)(CN[13CH3])C(=O)N 2230a_100000740840_200025704644 [0,2,0,0,0,0|2,0,0]=4 3343 B8R0.12 CC(C)(CN[13CH3])C(=O)N 34a_100000740840_200025704644 [0,2,0,0,0,0|2,0,0]=4 3344 B8R0.12 CC(C)(CN[13CH3])C(=O)O 269956a_100000693527_200025704644 [0,2,0,0,0,0|1,0,0]=3 3345 B8R0.12 CC(C)(CS[13CH3])C(=O)N 62a_200009895572_200025704644 [0,2,0,0,0,0|1,0,0]=3 3346 B8R0.12 CC(C)(CS[13CH3])C(=O)N 62a_200025704644_200009895572 [0,2,0,0,0,0|1,0,0]=3 3347 B8R0.12 CC(C)(ON[13CH3])C(=O)O 269956a_100016989451_200025704644 [0,2,0,0,0,0|2,0,0]=4 3348 B8R0.12 CCCC(C)(C)C(=O)C 1458a_100011215034_200000210301 [0,2,0,0,0,0|2,0,0]=4 3349 B8R0.12 CCCC(C)(C)C(=O)[13CH3] 1458a_100011215034_200025704644 [0,2,0,0,0,0|2,0,0]=4 3350 B8R0.12 CNCC(C)(C)C(=O)N 2230a_100000740840_200000210301 [0,2,0,0,0,0|2,0,0]=4 3351 B8R0.12 CNCC(C)(C)C(=O)N 34a_100000740840_200000210301 [0,2,0,0,0,0|2,0,0]=4 3352 B8R0.12 CNCC(C)(C)C(=O)N 34a_100102657272_200009895572 [0,2,0,0,0,0|2,0,0]=4 3353 B8R0.12 CNCC(C)(C)C(=O)O 269956a_100000693527_200000210301 [0,2,0,0,0,0|1,0,0]=3 3354 B8R0.12 CNCC(F)(F)C(=O)O 269956a_100000734215_200000210301 [0,2,0,0,0,0|1,0,0]=3 3355 B8R0.12 CNOC(C)(C)C(=O)O 269956a_100016989451_200000210301 [0,2,0,0,0,0|2,0,0]=4 3356 B8R0.12 COCC(C)(C)C(=O)N 34a_100138415774_200009895572 [0,2,0,0,0,0|1,1,0]=4 3357 B8R0.12 CSCC(C)(C)C(=O)N 62a_200000210301_200009895572 [0,2,0,0,0,0|1,0,0]=3 3358 B8R0.12 CSCC(C)(C)C(=O)N 62a_200009895572_200000210301 [0,2,0,0,0,0|1,0,0]=3 3359 B8R0.12 [13CH3]NCC(F)(F)C(=O)O 269956a_100000734215_200025704644 [0,2,0,0,0,0|1,0,0]=3 3360 B8R0.14 CSCC(O)S(=O)(=O)[O-] 62a_200000035551_200000210301 [0,2,0,0,0,0|1,0,1]=4 3361 B8R0.14 CSCC(O)S(=O)(=O)[O-] 62a_200000210301_200000035551 [0,2,0,0,0,0|1,0,1]=4 3362 B8R0.14 [13CH3]SCC(O)S(=O)(=O)[O-] 62a_200000035551_200025704644 [0,2,0,0,0,0|1,0,1]=4 3363 B8R0.14 [13CH3]SCC(O)S(=O)(=O)[O-] 62a_200025704644_200000035551 [0,2,0,0,0,0|1,0,1]=4 3364 B8R0.15 C=C[C@H](NCC)C(=O)O 269956a_100016992060_100000210202 [0,2,0,0,0,0|2,0,0]=4 3365 B8R0.15 CCCC(CC)C(=O)C 1458a_100000070787_100011219200 [0,2,0,0,0,0|2,0,0]=4 3366 B8R0.15 CCCC(CC)C(=O)C 1458a_100011416436_200000210301 [0,2,0,0,0,0|2,0,0]=4 3367 B8R0.15 CCCC(CC)C(=O)[13CH3] 1458a_100011416436_200025704644 [0,2,0,0,0,0|2,0,0]=4 3368 B8R0.15 CCCC(OC)C(=O)N 34a_100011626294_200000210301 [0,2,0,0,0,0|2,0,0]=4 3369 B8R0.15 CCCC(OC)C(=O)N 7a_100011626294_200000210301 [0,2,0,0,0,0|2,0,0]=4 3370 B8R0.15 CCCC(O[13CH3])C(=O)N 34a_100011626294_200025704644 [0,2,0,0,0,0|2,0,0]=4 3371 B8R0.15 CCCC(O[13CH3])C(=O)N 7a_100011626294_200025704644 [0,2,0,0,0,0|2,0,0]=4 3372 B8R0.15 CCC[C@H](NC)C(=O)N 2230a_100000729256_200000210301 [0,2,0,0,0,0|2,0,0]=4 3373 B8R0.15 CCC[C@H](NC)C(=O)N 34a_100000729256_200000210301 [0,2,0,0,0,0|2,0,0]=4 3374 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [0,2,0,0,0,0|1,0,0]=3 3375 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 2230a_100000729256_200025704644 [0,2,0,0,0,0|2,0,0]=4 3376 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 34a_100000729256_200025704644 [0,2,0,0,0,0|2,0,0]=4 3377 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [0,2,0,0,0,0|1,0,0]=3 3378 B8R0.15 CCNC(CO)C(=O)O 269956a_100000187304_100000210202 [0,2,0,0,0,0|2,0,0]=4 3379 B8R0.15 CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210202 [0,2,0,0,0,0|2,0,0]=4 3380 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [0,2,0,0,0,0|0,0,0]=2 3381 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [0,2,0,0,0,0|0,1,0]=3 3382 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [0,2,0,0,0,0|0,1,0]=3 3383 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [0,2,0,0,0,0|0,1,0]=3 3384 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [0,2,0,0,0,0|0,0,0]=2 3385 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [0,2,0,0,0,0|0,1,0]=3 3386 B8R0.29 CC(=O)CCC(C)(C)C 1458a_100000070787_100000755188 [0,2,0,0,0,0|2,0,0]=4 3387 B8R0.29 CC(=O)CCC(C)(C)C 1458a_100000757465_200000210301 [0,2,0,0,0,0|2,0,0]=4 3388 B8R0.29 CC(=O)CCC(C)(F)F 1458a_100000030992_200000210301 [0,2,0,0,0,0|2,0,0]=4 3389 B8R0.29 CC(=O)CCS(=O)(=O)C 1458a_100000070787_100000731031 [0,2,0,0,0,0|1,0,1]=4 3390 B8R0.29 CC(=O)CCS(=O)(=O)C 1458a_100000737124_200000210301 [0,2,0,0,0,0|1,0,1]=4 3391 B8R0.29 CC(=O)CC[N+](C)(C)C 1458a_100000070787_100000085578 [0,2,0,0,0,0|2,0,0]=4 3392 B8R0.29 CC(=O)CC[Si](C)(C)C 1458a_100000070787_200000733723 [0,2,0,0,0,0|2,0,0]=4 3393 B8R0.29 CC(=O)CC[Si](C)(C)C 1458a_100011215282_200000210301 [0,2,0,0,0,0|2,0,0]=4 3394 B8R0.29 CC(C)(C)CCC(=O)[13CH3] 1458a_100000757465_200025704644 [0,2,0,0,0,0|2,0,0]=4 3395 B8R0.29 CC(C)(C)NCC(=O)O 269956a_100016091260_100000211941 [0,2,0,0,0,0|2,0,0]=4 3396 B8R0.29 CC(F)(F)CCC(=O)[13CH3] 1458a_100000030992_200025704644 [0,2,0,0,0,0|2,0,0]=4 3397 B8R0.29 CS(=O)(=O)CCC(=O)[13CH3] 1458a_100000737124_200025704644 [0,2,0,0,0,0|1,0,1]=4 3398 B8R0.29 C[Si](C)(C)CCC(=O)[13CH3] 1458a_100011215282_200025704644 [0,2,0,0,0,0|2,0,0]=4 3399 B6R1.3 CSCC1CO1 62a_102125554688_200000210301 [1,0,0,1,0,0|1,0,1]=4 3400 B6R1.3 CSCC1CO1 62a_200000210301_102125554688 [1,0,0,1,0,0|1,0,1]=4 3401 B6R1.3 CSC[C@@H]1CO1 62a_100000745022_200000210301 [1,0,0,1,0,0|1,0,1]=4 3402 B6R1.3 CSC[C@@H]1CO1 62a_200000210301_100000745022 [1,0,0,1,0,0|1,0,1]=4 3403 B6R1.3 [13CH3]SCC1CO1 62a_102125554688_200025704644 [1,0,0,1,0,0|1,0,1]=4 3404 B6R1.3 [13CH3]SCC1CO1 62a_200025704644_102125554688 [1,0,0,1,0,0|1,0,1]=4 3405 B6R1.3 [13CH3]SC[C@@H]1CO1 62a_100000745022_200025704644 [1,0,0,1,0,0|1,0,1]=4 3406 B6R1.3 [13CH3]SC[C@@H]1CO1 62a_200025704644_100000745022 [1,0,0,1,0,0|1,0,1]=4 3407 B6R1.11 CC(=O)C1CC1 1458a_100000210395_200000210301 [1,0,0,1,0,0|1,0,0]=3 3408 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [1,0,0,1,0,0|1,1,0]=4 3409 B6R1.11 [13CH3]C(=O)C1CC1 1458a_100000210395_200025704644 [1,0,0,1,0,0|1,0,0]=3 3410 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [1,0,0,1,0,0|1,1,0]=4 3411 B6R1.6 COC1CSC1 7a_100000072292_200000210301 [1,0,0,1,0,0|2,0,0]=4 3412 B6R1.6 CSC1CCC1 62a_200000210301_100000749161 [1,0,0,1,0,0|1,0,1]=4 3413 B6R1.6 CSC1COC1 62a_200000210301_100009818527 [1,0,0,1,0,0|2,0,0]=4 3414 B6R1.6 [13CH3]OC1CSC1 7a_100000072292_200025704644 [1,0,0,1,0,0|2,0,0]=4 3415 B6R1.6 [13CH3]SC1CCC1 62a_200025704644_100000749161 [1,0,0,1,0,0|1,0,1]=4 3416 B6R1.6 [13CH3]SC1COC1 62a_200025704644_100009818527 [1,0,0,1,0,0|2,0,0]=4 3417 B8R1.1 CNC1CNC(=O)C1 2230a_100000697751_200000210301 [0,1,0,1,0,0|2,0,0]=4 3418 B8R1.1 CNC1COC(=O)O1 34a_100102657272_100000032252 [0,1,0,1,0,0|1,0,0]=3 3419 B8R1.1 COC1CCC(=O)C1 34a_100012614533_200000210301 [0,1,0,1,0,0|1,1,0]=4 3420 B8R1.1 COC1CNC(=O)C1 34a_100000690082_200000210301 [0,1,0,1,0,0|1,1,0]=4 3421 B8R1.1 COC1COC(=O)O1 34a_100138415774_100000032252 [0,1,0,1,0,0|0,1,0]=3 3422 B8R1.1 CSC1COC(=O)O1 62a_200000210301_100000032252 [0,1,0,1,0,0|0,0,0]=2 3423 B8R1.1 [13CH3]NC1CNC(=O)C1 2230a_100000697751_200025704644 [0,1,0,1,0,0|2,0,0]=4 3424 B8R1.1 [13CH3]OC1CCC(=O)C1 34a_100012614533_200025704644 [0,1,0,1,0,0|1,1,0]=4 3425 B8R1.1 [13CH3]OC1CNC(=O)C1 34a_100000690082_200025704644 [0,1,0,1,0,0|1,1,0]=4 3426 B8R1.1 [13CH3]SC1COC(=O)O1 62a_200025704644_100000032252 [0,1,0,1,0,0|0,0,0]=2 3427 B8R1.4 CN1CCNC(=O)C1 2230a_100000184651_200000210301 [0,1,0,1,0,0|2,0,0]=4 3428 B8R1.4 CN1CCOC(=O)C1 2230a_100000131268_200000210301 [0,1,0,1,0,0|2,0,0]=4 3429 B8R1.4 [13CH3]N1CCNC(=O)C1 2230a_100000184651_200025704644 [0,1,0,1,0,0|2,0,0]=4 3430 B8R1.4 [13CH3]N1CCOC(=O)C1 2230a_100000131268_200025704644 [0,1,0,1,0,0|2,0,0]=4 3431 B8R1.31 CC(=O)N1CCC1C 11a_100000755817_100015343762 [0,1,0,1,0,0|2,0,0]=4 3432 B8R1.31 CC(=O)N1CCC1C 240690a_100000755817_100015343762 [0,1,0,1,0,0|2,0,0]=4 3433 B8R1.31 CC(=O)N1CCC1C 527a_100000755817_100103153847 [0,1,0,1,0,0|2,0,0]=4 3434 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [0,1,0,1,0,0|1,0,0]=3 3435 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [0,1,0,1,0,0|1,0,0]=3 3436 B8R1.34 CC(=O)CC1CCC1 1458a_100000070787_100000763275 [0,1,0,1,0,0|2,0,0]=4 3437 B8R1.34 CC(=O)CC1CCC1 1458a_100000763092_200000210301 [0,1,0,1,0,0|2,0,0]=4 3438 B8R1.34 CC(=O)CC1CCO1 1458a_100000070787_100000103362 [0,1,0,1,0,0|1,1,0]=4 3439 B8R1.34 CC(=O)CC1COC1 1458a_100000070787_100010264016 [0,1,0,1,0,0|1,1,0]=4 3440 B8R1.34 CC(=O)CC1COC1 1458a_100000687760_200000210301 [0,1,0,1,0,0|1,1,0]=4 3441 B8R1.34 CC(=O)NC1CCC1 11a_100000749019_100015343762 [0,1,0,1,0,0|2,0,0]=4 3442 B8R1.34 CC(=O)NC1CCC1 1626a_100000749019_100015343762 [0,1,0,1,0,0|2,0,0]=4 3443 B8R1.34 CC(=O)NC1CCC1 240690a_100000749019_100015343762 [0,1,0,1,0,0|2,0,0]=4 3444 B8R1.34 CC(=O)NC1CCC1 527a_100000749019_100103153847 [0,1,0,1,0,0|2,0,0]=4 3445 B8R1.34 CC(=O)NC1COC1 11a_100016991112_100015343762 [0,1,0,1,0,0|1,1,0]=4 3446 B8R1.34 CC(=O)NC1COC1 1626a_100016991112_100015343762 [0,1,0,1,0,0|1,1,0]=4 3447 B8R1.34 CC(=O)NC1COC1 240690a_100016991112_100015343762 [0,1,0,1,0,0|1,1,0]=4 3448 B8R1.34 CC(=O)NC1COC1 527a_100016991112_100103153847 [0,1,0,1,0,0|1,1,0]=4 3449 B8R1.34 CC(=O)NC1CSC1 11a_100016994217_100015343762 [0,1,0,1,0,0|1,0,0]=3 3450 B8R1.34 CC(=O)NC1CSC1 1626a_100016994217_100015343762 [0,1,0,1,0,0|1,0,0]=3 3451 B8R1.34 CC(=O)NC1CSC1 240690a_100016994217_100015343762 [0,1,0,1,0,0|1,0,0]=3 3452 B8R1.34 CC(=O)NC1CSC1 527a_100016994217_100103153847 [0,1,0,1,0,0|1,0,0]=3 3453 B8R1.34 NC(=O)CN1CCC1 269982a_100000754969_100000187820 [0,1,0,1,0,0|2,0,0]=4 3454 B8R1.34 O=C([O-])CN1CCC1 269982a_100000754969_100020667443 [0,1,0,1,0,0|1,0,1]=4 3455 B8R1.34 [13CH3]C(=O)CC1CCC1 1458a_100000763092_200025704644 [0,1,0,1,0,0|2,0,0]=4 3456 B8R1.34 [13CH3]C(=O)CC1COC1 1458a_100000687760_200025704644 [0,1,0,1,0,0|1,1,0]=4 3457 B8R1.40 C#CC(=O)CC1CC1 1458a_100000211873_100000742324 [0,1,0,1,0,0|2,0,0]=4 3458 B8R1.40 C#CC(=O)CC1CO1 1458a_100000211873_100011216344 [0,1,0,1,0,0|1,1,0]=4 3459 B8R1.40 C#CC(=O)CC1CS1 1458a_100000211873_100000031435 [0,1,0,1,0,0|1,0,0]=3 3460 B8R1.40 C#CC(=O)C[C@@H]1CO1 1458a_100000211873_100000745022 [0,1,0,1,0,0|1,1,0]=4 3461 B8R1.40 C=CC(=O)CC1CC1 1458a_100000185746_100000742324 [0,1,0,1,0,0|2,0,0]=4 3462 B8R1.40 C=CC(=O)CC1CO1 1458a_100000185746_100011216344 [0,1,0,1,0,0|1,1,0]=4 3463 B8R1.40 C=CC(=O)CC1CS1 1458a_100000185746_100000031435 [0,1,0,1,0,0|1,0,0]=3 3464 B8R1.40 C=CC(=O)C[C@@H]1CO1 1458a_100000185746_100000745022 [0,1,0,1,0,0|1,1,0]=4 3465 B8R1.40 CCC(=O)CC1CC1 1458a_100000210414_100000742324 [0,1,0,1,0,0|2,0,0]=4 3466 B8R1.40 CCC(=O)CC1CC1 1458a_100000738066_100000210202 [0,1,0,1,0,0|2,0,0]=4 3467 B8R1.40 CCC(=O)CC1CO1 1458a_100000210414_100011216344 [0,1,0,1,0,0|1,1,0]=4 3468 B8R1.40 CCC(=O)CC1CS1 1458a_100000210414_100000031435 [0,1,0,1,0,0|1,0,0]=3 3469 B8R1.40 CCC(=O)C[C@@H]1CO1 1458a_100000210414_100000745022 [0,1,0,1,0,0|1,1,0]=4 3470 B8R1.40 CNC(=O)CC1CC1 11a_106832991635_100000738066 [0,1,0,1,0,0|2,0,0]=4 3471 B8R1.40 CNC(=O)CC1CC1 1626a_100102657272_100000738066 [0,1,0,1,0,0|2,0,0]=4 3472 B8R1.40 CNC(=O)CC1CC1 240690a_100102657272_100000738066 [0,1,0,1,0,0|2,0,0]=4 3473 B8R1.40 CNC(=O)CC1CC1 527a_100102657272_100000738066 [0,1,0,1,0,0|2,0,0]=4 3474 B8R1.40 O=C(CF)CC1CC1 1458a_100000738066_100015361967 [0,1,0,1,0,0|2,0,0]=4 3475 B8R1.40 O=C(CO)CC1CC1 1458a_100000210174_100000742324 [0,1,0,1,0,0|1,0,0]=3 3476 B8R1.40 O=C(CO)CC1CO1 1458a_100000210174_100011216344 [0,1,0,1,0,0|0,1,0]=3 3477 B8R1.40 O=C(CO)CC1CS1 1458a_100000210174_100000031435 [0,1,0,1,0,0|0,0,0]=2 3478 B8R1.40 O=C(CO)C[C@@H]1CO1 1458a_100000210174_100000745022 [0,1,0,1,0,0|0,1,0]=3 3479 B8R1.40 O=C(CO)NC1CC1 240690a_100000212008_100000210174 [0,1,0,1,0,0|2,0,0]=4 3480 B8R1.40 O=C(CO)NC1CC1 527a_100000212008_100000210174 [0,1,0,1,0,0|2,0,0]=4 3481 B8R1.42 CC(=O)CC1(CC1)C 1458a_100000112800_200000210301 [0,1,0,1,0,0|2,0,0]=4 3482 B8R1.42 CC(=O)CC1(CO1)C 1458a_100000070787_100000760498 [0,1,0,1,0,0|1,1,0]=4 3483 B8R1.42 CC1(CC1)CC(=O)[13CH3] 1458a_100000112800_200025704644 [0,1,0,1,0,0|2,0,0]=4 3484 B8R1.43 CCC1CC1C(=O)C 1458a_200011661523_200000210301 [0,1,0,1,0,0|2,0,0]=4 3485 B8R1.43 CCC1CC1C(=O)[13CH3] 1458a_200011661523_200025704644 [0,1,0,1,0,0|2,0,0]=4 3486 B8R1.83 CC1CC1C(=O)CF 1458a_100000211227_100015361967 [0,1,0,1,0,0|2,0,0]=4 3487 B8R1.83 CCC(=O)C1CC1C 1458a_100000211227_100000210202 [0,1,0,1,0,0|2,0,0]=4 3488 B8R1.83 CNC(=O)C1CC1C 11a_106832991635_100000211227 [0,1,0,1,0,0|2,0,0]=4 3489 B8R1.83 CNC(=O)C1CC1C 1626a_100102657272_100000211227 [0,1,0,1,0,0|2,0,0]=4 3490 B8R1.83 CNC(=O)C1CC1C 527a_100102657272_100000211227 [0,1,0,1,0,0|2,0,0]=4 3491 B8R1.83 COC(=O)C1CN1C 2230a_200009830135_200000210301 [0,1,0,1,0,0|1,0,0]=3 3492 B8R1.83 COC(=O)C1CN1[13CH3] 2230a_200009830135_200025704644 [0,1,0,1,0,0|1,0,0]=3 3493 B8R1.2 COC1CCSCC1 34a_100000731022_200000210301 [0,1,0,1,0,0|1,0,1]=4 3494 B8R1.2 COC1CCSCC1 34a_100138415774_100000069128 [0,1,0,1,0,0|1,0,1]=4 3495 B8R1.2 COC1CCSCC1 7a_100000731022_200000210301 [0,1,0,1,0,0|1,0,1]=4 3496 B8R1.2 [13CH3]OC1CCSCC1 34a_100000731022_200025704644 [0,1,0,1,0,0|1,0,1]=4 3497 B8R1.2 [13CH3]OC1CCSCC1 7a_100000731022_200025704644 [0,1,0,1,0,0|1,0,1]=4 3498 B8R1.38 C#CC(=O)C1CCC1 1458a_100000211873_100000749161 [0,1,0,1,0,0|2,0,0]=4 3499 B8R1.38 C#CC(=O)C1COC1 1458a_100000211873_100000687716 [0,1,0,1,0,0|1,1,0]=4 3500 B8R1.38 C=CC(=O)C1CCC1 1458a_100000185746_100000749161 [0,1,0,1,0,0|2,0,0]=4 3501 B8R1.38 C=CC(=O)C1COC1 1458a_100000185746_100000687716 [0,1,0,1,0,0|1,1,0]=4 3502 B8R1.38 CCC(=O)C1CCC1 1458a_100000209988_100000210202 [0,1,0,1,0,0|2,0,0]=4 3503 B8R1.38 CCC(=O)C1CCC1 1458a_100000210414_100000749161 [0,1,0,1,0,0|2,0,0]=4 3504 B8R1.38 CCC(=O)C1COC1 1458a_100000210414_100000687716 [0,1,0,1,0,0|1,1,0]=4 3505 B8R1.38 CCC(=O)C1COC1 1458a_100000758290_100000210202 [0,1,0,1,0,0|1,1,0]=4 3506 B8R1.38 CNC(=O)C1CCC1 11a_106832991635_100000209988 [0,1,0,1,0,0|2,0,0]=4 3507 B8R1.38 CNC(=O)C1CCC1 1626a_100102657272_100000209988 [0,1,0,1,0,0|2,0,0]=4 3508 B8R1.38 CNC(=O)C1CCC1 240690a_100102657272_100000209988 [0,1,0,1,0,0|2,0,0]=4 3509 B8R1.38 CNC(=O)C1CCC1 527a_100102657272_100000209988 [0,1,0,1,0,0|2,0,0]=4 3510 B8R1.38 CNC(=O)C1COC1 11a_106832991635_100000758290 [0,1,0,1,0,0|1,1,0]=4 3511 B8R1.38 CNC(=O)C1COC1 1626a_100102657272_100000758290 [0,1,0,1,0,0|1,1,0]=4 3512 B8R1.38 CNC(=O)C1COC1 240690a_100102657272_100000758290 [0,1,0,1,0,0|1,1,0]=4 3513 B8R1.38 CNC(=O)C1COC1 527a_100102657272_100000758290 [0,1,0,1,0,0|1,1,0]=4 3514 B8R1.38 O=C(CF)C1CCC1 1458a_100000209988_100015361967 [0,1,0,1,0,0|2,0,0]=4 3515 B8R1.38 O=C(CF)C1COC1 1458a_100000758290_100015361967 [0,1,0,1,0,0|1,1,0]=4 3516 B8R1.38 O=C(CO)C1CCC1 1458a_100000210174_100000749161 [0,1,0,1,0,0|1,0,0]=3 3517 B8R1.38 O=C(CO)C1COC1 1458a_100000210174_100000687716 [0,1,0,1,0,0|0,1,0]=3 3518 B8R1.38 O=C(CO)N1CCC1 240690a_100000754969_100000210174 [0,1,0,1,0,0|2,0,0]=4 3519 B8R1.38 O=C(CO)N1CCC1 527a_100000754969_100000210174 [0,1,0,1,0,0|2,0,0]=4 3520 B8R1.47 CSC1CC(C1)CO 62a_100009874164_200000210301 [0,1,0,1,0,0|1,0,1]=4 3521 B8R1.47 CSC1CC(C1)CO 62a_200000210301_100009874164 [0,1,0,1,0,0|1,0,1]=4 3522 B8R1.47 [13CH3]SC1CC(C1)CO 62a_100009874164_200025704644 [0,1,0,1,0,0|1,0,1]=4 3523 B8R1.47 [13CH3]SC1CC(C1)CO 62a_200025704644_100009874164 [0,1,0,1,0,0|1,0,1]=4 3524 B8R1.6 CCSC1CC(=O)C1 62a_100009894365_100000210202 [0,1,0,1,0,0|1,0,0]=3 3525 B8R1.6 CNCC1CC(=O)C1 2230a_106832991635_100009874392 [0,1,0,1,0,0|2,0,0]=4 3526 B8R1.6 CNCC1CC(=O)C1 7a_106832991635_100009874392 [0,1,0,1,0,0|2,0,0]=4 3527 B8R1.6 COCC1CC(=O)C1 34a_100000101936_200000210301 [0,1,0,1,0,0|1,1,0]=4 3528 B8R1.6 CSCC1CC(=O)C1 62a_100009874392_200000210301 [0,1,0,1,0,0|1,0,0]=3 3529 B8R1.6 CSCC1CC(=O)C1 62a_200000210301_100009874392 [0,1,0,1,0,0|1,0,0]=3 3530 B8R1.6 CSCN1CC(C1)O 269982a_100000749847_100011218213 [0,1,0,1,0,0|1,0,1]=4 3531 B8R1.6 O=C1CC(C1)SCF 62a_100009894365_100015361967 [0,1,0,1,0,0|1,0,0]=3 3532 B8R1.6 [13CH3]OCC1CC(=O)C1 34a_100000101936_200025704644 [0,1,0,1,0,0|1,1,0]=4 3533 B8R1.6 [13CH3]SCC1CC(=O)C1 62a_100009874392_200025704644 [0,1,0,1,0,0|1,0,0]=3 3534 B8R1.6 [13CH3]SCC1CC(=O)C1 62a_200025704644_100009874392 [0,1,0,1,0,0|1,0,0]=3 3535 B8R1.7 CC(=O)C1CC=CC1 1458a_100000759439_200000210301 [0,1,0,1,0,0|2,0,0]=4 3536 B8R1.7 CC(=O)C1CCCC1 1458a_100000070787_100000179811 [0,1,0,1,0,0|2,0,0]=4 3537 B8R1.7 CC(=O)C1CCCC1 1458a_100000210718_200000210301 [0,1,0,1,0,0|2,0,0]=4 3538 B8R1.7 CC(=O)C1CCCS1 1458a_100012002731_200000210301 [0,1,0,1,0,0|2,0,0]=4 3539 B8R1.7 CC(=O)C1CCOC1 1458a_100000070787_100000690089 [0,1,0,1,0,0|1,1,0]=4 3540 B8R1.7 CC(=O)C1CCOC1 1458a_100011219752_200000210301 [0,1,0,1,0,0|1,1,0]=4 3541 B8R1.7 CC(=O)N1CCCC1 240690a_100000188435_100015343762 [0,1,0,1,0,0|2,0,0]=4 3542 B8R1.7 CC(=O)N1CCCC1 527a_100000188435_100103153847 [0,1,0,1,0,0|2,0,0]=4 3543 B8R1.7 CC(=O)N1CCSC1 11a_100011215254_100015343762 [0,1,0,1,0,0|1,0,0]=3 3544 B8R1.7 CC(=O)N1CCSC1 240690a_100011215254_100015343762 [0,1,0,1,0,0|1,0,0]=3 3545 B8R1.7 CC(=O)N1CCSC1 527a_100011215254_100103153847 [0,1,0,1,0,0|1,0,0]=3 3546 B8R1.7 CC(=O)[C@@H]1CCCO1 1458a_100000686382_200000210301 [0,1,0,1,0,0|2,0,0]=4 3547 B8R1.7 [13CH3]C(=O)C1CC=CC1 1458a_100000759439_200025704644 [0,1,0,1,0,0|2,0,0]=4 3548 B8R1.7 [13CH3]C(=O)C1CCCC1 1458a_100000210718_200025704644 [0,1,0,1,0,0|2,0,0]=4 3549 B8R1.7 [13CH3]C(=O)C1CCCS1 1458a_100012002731_200025704644 [0,1,0,1,0,0|2,0,0]=4 3550 B8R1.7 [13CH3]C(=O)C1CCOC1 1458a_100011219752_200025704644 [0,1,0,1,0,0|1,1,0]=4 3551 B8R1.7 [13CH3]C(=O)[C@@H]1CCCO1 1458a_100000686382_200025704644 [0,1,0,1,0,0|2,0,0]=4 3552 B8R1.35 CC(=O)CCC1CC1 1458a_100000070787_100000694398 [0,1,0,1,0,0|2,0,0]=4 3553 B8R1.35 CC(=O)CCC1CC1 1458a_100000756386_200000210301 [0,1,0,1,0,0|2,0,0]=4 3554 B8R1.35 CC(=O)CCC1CO1 1458a_100000070787_100000732470 [0,1,0,1,0,0|1,1,0]=4 3555 B8R1.35 CC(=O)COC1CC1 34a_100000211253_100000211595 [0,1,0,1,0,0|2,0,0]=4 3556 B8R1.35 CC(=O)NCC1CC1 11a_100000735609_100015343762 [0,1,0,1,0,0|2,0,0]=4 3557 B8R1.35 CC(=O)NCC1CC1 1626a_100000735609_100015343762 [0,1,0,1,0,0|2,0,0]=4 3558 B8R1.35 CC(=O)NCC1CC1 240690a_100000735609_100015343762 [0,1,0,1,0,0|2,0,0]=4 3559 B8R1.35 CC(=O)NCC1CC1 527a_100000735609_100103153847 [0,1,0,1,0,0|2,0,0]=4 3560 B8R1.35 NC(=O)CNC1CC1 34a_100000212008_100000187820 [0,1,0,1,0,0|2,0,0]=4 3561 B8R1.35 NC(=O)CSC1CC1 62a_100000747473_100000211595 [0,1,0,1,0,0|2,0,0]=4 3562 B8R1.35 O=C(O)CNC1CC1 269956a_100016091260_100000211595 [0,1,0,1,0,0|1,0,0]=3 3563 B8R1.35 O=C([O-])CNC1CC1 34a_100000212008_100020667443 [0,1,0,1,0,0|1,0,1]=4 3564 B8R1.35 O=C([O-])CSC1CC1 62a_100020667443_100000211595 [0,1,0,1,0,0|1,0,1]=4 3565 B8R1.35 [13CH3]C(=O)CCC1CC1 1458a_100000756386_200025704644 [0,1,0,1,0,0|2,0,0]=4 3566 B8R1.36 CCSCCC1CO1 62a_100000210202_100000732470 [0,1,0,1,0,0|1,0,1]=4 3567 B8R1.36 CCSCCC1CO1 62a_100000732470_100000210202 [0,1,0,1,0,0|1,0,1]=4 3568 B8R1.36 CSCCCC1CO1 62a_100000733510_200000210301 [0,1,0,1,0,0|1,0,1]=4 3569 B8R1.36 CSCCCC1CO1 62a_200000210301_100000733510 [0,1,0,1,0,0|1,0,1]=4 3570 B8R1.36 CSCOC[C@@H]1CO1 34a_100000757423_100011218213 [0,1,0,1,0,0|1,0,1]=4 3571 B8R1.36 CSCSCC1CO1 62a_100011218213_102125554688 [0,1,0,1,0,0|1,0,1]=4 3572 B8R1.36 CSCSCC1CO1 62a_102125554688_100011218213 [0,1,0,1,0,0|1,0,1]=4 3573 B8R1.36 CSCSC[C@@H]1CO1 62a_100000745022_100011218213 [0,1,0,1,0,0|1,0,1]=4 3574 B8R1.36 CSCSC[C@@H]1CO1 62a_100011218213_100000745022 [0,1,0,1,0,0|1,0,1]=4 3575 B8R1.36 FCSCCC1CO1 62a_100000732470_100015361967 [0,1,0,1,0,0|1,0,1]=4 3576 B8R1.36 FCSCCC1CO1 62a_100015361967_100000732470 [0,1,0,1,0,0|1,0,1]=4 3577 B8R1.36 [13CH3]SCCCC1CO1 62a_100000733510_200025704644 [0,1,0,1,0,0|1,0,1]=4 3578 B8R1.36 [13CH3]SCCCC1CO1 62a_200025704644_100000733510 [0,1,0,1,0,0|1,0,1]=4 3579 B8R1.23 C=C1CC(C1)C(=O)C 1458a_100000065620_200000210301 [0,1,0,1,0,0|2,0,0]=4 3580 B8R1.23 C=C1CC(C1)C(=O)[13CH3] 1458a_100000065620_200025704644 [0,1,0,1,0,0|2,0,0]=4 3581 B8R1.23 CC(=O)C1CC(C1)C 1458a_100000686124_200000210301 [0,1,0,1,0,0|2,0,0]=4 3582 B8R1.23 CC(=O)C1CC(C1)F 1458a_100000062598_200000210301 [0,1,0,1,0,0|2,0,0]=4 3583 B8R1.23 CC(=O)C1CN(C1)C 1458a_100012002723_200000210301 [0,1,0,1,0,0|2,0,0]=4 3584 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,1,0,1,0,0|2,0,0]=4 3585 B8R1.23 CC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200000210301 [0,1,0,1,0,0|2,0,0]=4 3586 B8R1.23 CC1CC(C1)C(=O)[13CH3] 1458a_100000686124_200025704644 [0,1,0,1,0,0|2,0,0]=4 3587 B8R1.23 CN(C)C1CC(=O)C1 269982a_100102631434_100009894365 [0,1,0,1,0,0|2,0,0]=4 3588 B8R1.23 CN1CC(C1)C(=O)N 34a_100025753142_200000210301 [0,1,0,1,0,0|2,0,0]=4 3589 B8R1.23 CN1CC(C1)C(=O)[13CH3] 1458a_100012002723_200025704644 [0,1,0,1,0,0|2,0,0]=4 3590 B8R1.23 [13CH3]C(=O)C1CC(C1)F 1458a_100000062598_200025704644 [0,1,0,1,0,0|2,0,0]=4 3591 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,1,0,1,0,0|2,0,0]=4 3592 B8R1.23 [13CH3]C(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200025704644 [0,1,0,1,0,0|2,0,0]=4 3593 B8R1.23 [13CH3]N1CC(C1)C(=O)N 34a_100025753142_200025704644 [0,1,0,1,0,0|2,0,0]=4 3594 B8R1.78 CC(=O)C1(CCC1)C 1458a_100000684636_200000210301 [0,1,0,1,0,0|2,0,0]=4 3595 B8R1.78 CC(=O)C1(CCC1)O 1458a_100000242746_200000210301 [0,1,0,1,0,0|2,0,0]=4 3596 B8R1.78 CC(=O)C1(COC1)C 1458a_100000094709_200000210301 [0,1,0,1,0,0|1,1,0]=4 3597 B8R1.78 CC(=O)C1(COC1)O 1458a_100010273515_200000210301 [0,1,0,1,0,0|1,1,0]=4 3598 B8R1.78 CC1(CCC1)C(=O)[13CH3] 1458a_100000684636_200025704644 [0,1,0,1,0,0|2,0,0]=4 3599 B8R1.78 CC1(COC1)C(=O)[13CH3] 1458a_100000094709_200025704644 [0,1,0,1,0,0|1,1,0]=4 3600 B8R1.78 [13CH3]C(=O)C1(CCC1)O 1458a_100000242746_200025704644 [0,1,0,1,0,0|2,0,0]=4 3601 B8R1.78 [13CH3]C(=O)C1(COC1)O 1458a_100010273515_200025704644 [0,1,0,1,0,0|1,1,0]=4 3602 B8R1.77 CC(=O)[C@H]1CC1(C)C 1458a_100000692687_200000210301 [0,1,0,1,0,0|2,0,0]=4 3603 B8R1.77 CC1(C[C@@H]1C(=O)[13CH3])C 1458a_100000692687_200025704644 [0,1,0,1,0,0|2,0,0]=4