0 B7R0.6 C=C(C)CCC(=O)C 1458a_100000070787_100000730704 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.6 C=C(C)CCC(=O)C 1458a_200000688413_200000210301 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.6 C=C(C)CCC(=O)[13CH3] 1458a_200000688413_200025704644 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 C=C(C)CNC(=O)C 11a_100000765925_100015343762 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.6 C=C(C)CNC(=O)C 1626a_100000765925_100015343762 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.6 C=C(C)CNC(=O)C 240690a_100000765925_100015343762 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.6 C=C(C)CNC(=O)C 527a_100000765925_100103153847 [0,0,0,0,0,0|4,0,0]=4 7 B7R0.6 CC(=CCC(=O)[13CH3])C 1458a_100011220947_200025704644 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.6 CC(=O)CC=C(C)C 1458a_100000070787_100000761012 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.6 CC(=O)CC=C(C)C 1458a_100011220947_200000210301 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.6 CC(=O)CCC(C)C 1458a_100000070787_100000210312 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.6 CC(=O)CCC(C)C 1458a_100000181311_200000210301 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.6 CC(=O)CCN(C)C 269982a_100102631434_100000053229 [0,0,0,0,0,0|4,0,0]=4 15 B7R0.6 CC(=O)CC[N+](=O)[O-] 1458a_200000064761_200000210301 [0,0,0,0,0,0|2,0,1]=3 16 B7R0.6 CC(=O)CC[S+](C)C 1458a_100009452791_200000210301 [0,0,0,0,0,0|4,0,0]=4 17 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [0,0,0,0,0,0|3,0,0]=3 18 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [0,0,0,0,0,0|3,0,0]=3 19 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [0,0,0,0,0,0|3,0,0]=3 20 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [0,0,0,0,0,0|3,0,0]=3 21 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [0,0,0,0,0,0|3,0,0]=3 22 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [0,0,0,0,0,0|3,0,0]=3 23 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [0,0,0,0,0,0|3,0,0]=3 24 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [0,0,0,0,0,0|3,0,0]=3 25 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [0,0,0,0,0,0|3,0,1]=4 26 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [0,0,0,0,0,0|3,0,1]=4 27 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [0,0,0,0,0,0|3,0,1]=4 28 B7R0.6 CC(=O)NNC(=O)C 22a_100000189765_100000070787 [0,0,0,0,0,0|4,0,0]=4 29 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [0,0,0,0,0,0|3,0,0]=3 30 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [0,0,0,0,0,0|3,0,0]=3 31 B7R0.6 CC(C)CCC(=O)[13CH3] 1458a_100000181311_200025704644 [0,0,0,0,0,0|3,0,1]=4 32 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [0,0,0,0,0,0|3,0,1]=4 33 B7R0.6 CN(C)CCC(=O)N 2230a_100000730477_200000210301 [0,0,0,0,0,0|4,0,0]=4 34 B7R0.6 CN(C)CCC(=O)N 2230a_100102631434_100000744528 [0,0,0,0,0,0|4,0,0]=4 35 B7R0.6 CN(C)CCC(=O)N 269982a_100102631434_100000744528 [0,0,0,0,0,0|4,0,0]=4 36 B7R0.6 CN([13CH3])CCC(=O)N 2230a_100000730477_200025704644 [0,0,0,0,0,0|4,0,0]=4 37 B7R0.6 C[S+](C)CCC(=O)[13CH3] 1458a_100009452791_200025704644 [0,0,0,0,0,0|4,0,0]=4 38 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,0,0,0,0,0|2,0,0]=2 39 B7R0.6 [13CH3]C(=O)CC[N+](=O)[O-] 1458a_200000064761_200025704644 [0,0,0,0,0,0|2,0,1]=3 40 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [0,0,0,0,0,0|3,0,0]=3 41 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [1,0,0,0,0,0|2,0,0]=3 48 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [1,0,0,0,0,0|2,0,1]=4 52 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [1,0,0,0,0,0|2,0,1]=4 54 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [1,0,0,0,0,0|1,0,1]=3 55 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,0,0,0,0,0|2,0,1]=4 68 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [1,0,0,0,0,0|3,0,0]=4 70 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [1,0,0,0,0,0|3,0,0]=4 71 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [1,0,0,0,0,0|3,0,0]=4 72 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [1,0,0,0,0,0|3,0,0]=4 73 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [1,0,0,0,0,0|3,0,0]=4 75 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [1,0,0,0,0,0|3,0,0]=4 76 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [1,0,0,0,0,0|3,0,0]=4 78 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [1,0,0,0,0,0|3,0,0]=4 79 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [1,0,0,0,0,0|3,0,0]=4 80 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [1,0,0,0,0,0|3,0,0]=4 81 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [1,0,0,0,0,0|3,0,0]=4 82 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [1,0,0,0,0,0|3,0,0]=4 83 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [1,0,0,0,0,0|3,0,0]=4 84 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [1,0,0,0,0,0|3,0,0]=4 85 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [1,0,0,0,0,0|3,0,0]=4 86 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [1,0,0,0,0,0|3,0,0]=4 87 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [1,0,0,0,0,0|3,0,0]=4 88 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,0,0,0,0,0|2,0,1]=4 89 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [1,0,0,0,0,0|2,0,1]=4 90 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [1,0,0,0,0,0|3,0,0]=4 91 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [1,0,0,0,0,0|3,0,0]=4 92 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [1,0,0,0,0,0|3,0,0]=4 93 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [1,0,0,0,0,0|3,0,0]=4 94 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [1,0,0,0,0,0|3,0,0]=4 95 B8R0.9 C#CC(=O)CCC(=C)C 1458a_100000211873_100000730704 [0,1,0,0,0,0|3,0,0]=4 96 B8R0.9 C#CC(=O)CCC(C)O 1458a_100000211873_100012276601 [0,1,0,0,0,0|2,0,1]=4 97 B8R0.9 C=C(C)CCC(=O)CC 1458a_100000210414_100000730704 [0,1,0,0,0,0|3,0,0]=4 98 B8R0.9 C=C(C)CCC(=O)CC 1458a_200000688413_100000210202 [0,1,0,0,0,0|3,0,0]=4 99 B8R0.9 C=C(C)CCC(=O)CF 1458a_200000688413_100015361967 [0,1,0,0,0,0|3,0,0]=4 100 B8R0.9 C=C(C)CCC(=O)CO 1458a_100000210174_100000730704 [0,1,0,0,0,0|2,0,0]=3 101 B8R0.9 C=C(C)CCC(=O)NC 11a_106832991635_200000688413 [0,1,0,0,0,0|3,0,0]=4 102 B8R0.9 C=C(C)CCC(=O)NC 1626a_100102657272_200000688413 [0,1,0,0,0,0|3,0,0]=4 103 B8R0.9 C=C(C)CCC(=O)NC 240690a_100102657272_200000688413 [0,1,0,0,0,0|3,0,0]=4 104 B8R0.9 C=C(C)CCC(=O)NC 527a_100102657272_200000688413 [0,1,0,0,0,0|3,0,0]=4 105 B8R0.9 C=C(C)CNC(=O)CO 240690a_100000765925_100000210174 [0,1,0,0,0,0|3,0,0]=4 106 B8R0.9 C=C(C)CNC(=O)CO 527a_100000765925_100000210174 [0,1,0,0,0,0|3,0,0]=4 107 B8R0.9 C=CC(=O)CCC(=C)C 1458a_100000185746_100000730704 [0,1,0,0,0,0|3,0,0]=4 108 B8R0.9 C=CC(=O)CCC(C)O 1458a_100000185746_100012276601 [0,1,0,0,0,0|2,0,1]=4 109 B8R0.9 C=CC(=O)NCC(=O)C 1458a_200011222540_200000210301 [0,1,0,0,0,0|3,0,0]=4 110 B8R0.9 C=CC(=O)NCC(=O)N 240690a_100000711301_200121576911 [0,1,0,0,0,0|3,0,0]=4 111 B8R0.9 C=CC(=O)NCC(=O)[13CH3] 1458a_200011222540_200025704644 [0,1,0,0,0,0|3,0,0]=4 112 B8R0.9 CC(=CCC(=O)CO)C 1458a_100000210174_100000761012 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.9 CC(=O)NCC(=O)CF 1458a_100000194580_100015361967 [0,1,0,0,0,0|3,0,0]=4 114 B8R0.9 CC(=O)NNC(=O)CO 22a_100000189765_100000210174 [0,1,0,0,0,0|3,0,0]=4 115 B8R0.9 CC(=O)OCC(=O)CF 1458a_100000183556_100015361967 [0,1,0,0,0,0|3,0,0]=4 116 B8R0.9 CC(=O)SCC(=O)CF 1458a_100000049016_100015361967 [0,1,0,0,0,0|3,0,0]=4 117 B8R0.9 CC(C)CCC(=O)CO 1458a_100000210174_100000210312 [0,1,0,0,0,0|2,0,1]=4 118 B8R0.9 CC(O)CCC(=O)CO 1458a_100000210174_100012276601 [0,1,0,0,0,0|1,0,1]=3 119 B8R0.9 CC(O)CNC(=O)CO 240690a_100000210904_100000210174 [0,1,0,0,0,0|2,0,1]=4 120 B8R0.9 CC(O)CNC(=O)CO 527a_100000210904_100000210174 [0,1,0,0,0,0|2,0,1]=4 121 B8R0.9 CCC(=O)CCC(=O)N 1458a_100011215257_100000210202 [0,1,0,0,0,0|2,0,0]=3 122 B8R0.9 CCC(=O)CCC(C)O 1458a_100000210414_100012276601 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.9 CCC(=O)CC[N+](=O)[O-] 1458a_200000064761_100000210202 [0,1,0,0,0,0|2,0,1]=4 124 B8R0.9 CCC(=O)CNC(=O)C 1458a_100000194580_100000210202 [0,1,0,0,0,0|3,0,0]=4 125 B8R0.9 CCC(=O)CNC(=O)N 1458a_100000184981_100000210202 [0,1,0,0,0,0|3,0,0]=4 126 B8R0.9 CCC(=O)COC(=O)C 1458a_100000183556_100000210202 [0,1,0,0,0,0|3,0,0]=4 127 B8R0.9 CCC(=O)CSC(=O)C 1458a_100000049016_100000210202 [0,1,0,0,0,0|3,0,0]=4 128 B8R0.9 CCC(=O)NCC(=O)C 1458a_100000194589_200000210301 [0,1,0,0,0,0|3,0,0]=4 129 B8R0.9 CCC(=O)NCC(=O)N 11a_100000711301_100000210414 [0,1,0,0,0,0|3,0,0]=4 130 B8R0.9 CCC(=O)NCC(=O)N 240690a_100000711301_100000210414 [0,1,0,0,0,0|3,0,0]=4 131 B8R0.9 CCC(=O)NCC(=O)N 527a_100000711301_100000210414 [0,1,0,0,0,0|3,0,0]=4 132 B8R0.9 CCC(=O)NCC(=O)[13CH3] 1458a_100000194589_200025704644 [0,1,0,0,0,0|3,0,0]=4 133 B8R0.9 CCS(=O)CCC(=O)C 1458a_100011387550_200000210301 [0,1,0,0,0,0|3,0,0]=4 134 B8R0.9 CCS(=O)CCC(=O)[13CH3] 1458a_100011387550_200025704644 [0,1,0,0,0,0|3,0,0]=4 135 B8R0.9 CNC(=O)CCC(=O)C 1458a_100011309844_200000210301 [0,1,0,0,0,0|2,0,0]=3 136 B8R0.9 CNC(=O)CCC(=O)N 240690a_100102657272_100011215257 [0,1,0,0,0,0|2,0,0]=3 137 B8R0.9 CNC(=O)CCC(=O)N 527a_100102657272_100011215257 [0,1,0,0,0,0|2,0,0]=3 138 B8R0.9 CNC(=O)CCC(=O)[13CH3] 1458a_100011309844_200025704644 [0,1,0,0,0,0|2,0,0]=3 139 B8R0.9 CNC(=O)CCC(C)O 1626a_100102657272_100000718519 [0,1,0,0,0,0|2,0,1]=4 140 B8R0.9 CNC(=O)CC[N+](=O)[O-] 11a_106832991635_200000064761 [0,1,0,0,0,0|2,0,1]=4 141 B8R0.9 CNC(=O)CC[N+](=O)[O-] 1626a_100102657272_200000064761 [0,1,0,0,0,0|2,0,1]=4 142 B8R0.9 CNC(=O)CC[N+](=O)[O-] 240690a_100102657272_200000064761 [0,1,0,0,0,0|2,0,1]=4 143 B8R0.9 CNC(=O)CNC(=O)C 11a_100000693194_100015343762 [0,1,0,0,0,0|3,0,0]=4 144 B8R0.9 CNC(=O)CNC(=O)C 11a_106832991635_100000194580 [0,1,0,0,0,0|3,0,0]=4 145 B8R0.9 CNC(=O)CNC(=O)C 1626a_100102657272_100000194580 [0,1,0,0,0,0|3,0,0]=4 146 B8R0.9 CNC(=O)CNC(=O)C 240690a_100000693194_100015343762 [0,1,0,0,0,0|3,0,0]=4 147 B8R0.9 CNC(=O)CNC(=O)C 240690a_100102657272_100000194580 [0,1,0,0,0,0|3,0,0]=4 148 B8R0.9 CNC(=O)CNC(=O)C 527a_100000693194_100103153847 [0,1,0,0,0,0|3,0,0]=4 149 B8R0.9 CNC(=O)CNC(=O)C 527a_100102657272_100000194580 [0,1,0,0,0,0|3,0,0]=4 150 B8R0.9 CNC(=O)CNC(=O)N 240690a_100102657272_100000184981 [0,1,0,0,0,0|3,0,0]=4 151 B8R0.9 CNC(=O)CNC(=O)N 527a_100102657272_100000184981 [0,1,0,0,0,0|3,0,0]=4 152 B8R0.9 CNC(=O)COC(=O)C 1626a_100102657272_100000183556 [0,1,0,0,0,0|3,0,0]=4 153 B8R0.9 CNC(=O)COC(=O)C 240690a_100102657272_100000183556 [0,1,0,0,0,0|3,0,0]=4 154 B8R0.9 CNC(=O)COC(=O)C 527a_100102657272_100000183556 [0,1,0,0,0,0|3,0,0]=4 155 B8R0.9 CNC(=O)CSC(=O)C 11a_106832991635_100000049016 [0,1,0,0,0,0|3,0,0]=4 156 B8R0.9 CNC(=O)CSC(=O)C 1626a_100102657272_100000049016 [0,1,0,0,0,0|3,0,0]=4 157 B8R0.9 CNC(=O)CSC(=O)C 240690a_100102657272_100000049016 [0,1,0,0,0,0|3,0,0]=4 158 B8R0.9 CNC(=O)CSC(=O)N 240690a_100102657272_200015941356 [0,1,0,0,0,0|3,0,0]=4 159 B8R0.9 CNC(=O)NCC(=O)N 2708a_100102657272_100000711301 [0,1,0,0,0,0|3,0,0]=4 160 B8R0.9 CNC(=O)NCC(=O)N 273464a_100000711301_100102657272 [0,1,0,0,0,0|3,0,0]=4 161 B8R0.9 CNC(=O)NCC(=O)N 273464a_100102657272_100000711301 [0,1,0,0,0,0|3,0,0]=4 162 B8R0.9 CNC(=O)NCC(=O)N 512a_106832991638_100000711301 [0,1,0,0,0,0|3,0,0]=4 163 B8R0.9 COC(=O)CCC(=O)C 1458a_100000187943_200000210301 [0,1,0,0,0,0|1,0,0]=2 164 B8R0.9 COC(=O)CCC(=O)[13CH3] 1458a_100000187943_200025704644 [0,1,0,0,0,0|1,0,0]=2 165 B8R0.9 COC(=O)CCN(C)C 2230a_100102631434_100000204255 [0,1,0,0,0,0|3,0,0]=4 166 B8R0.9 COC(=O)CCN(C)C 269982a_100025711912_200000210301 [0,1,0,0,0,0|3,0,0]=4 167 B8R0.9 COC(=O)CCN(C)C 269982a_100102631434_100000204255 [0,1,0,0,0,0|3,0,0]=4 168 B8R0.9 COC(=O)CCN(C)[13CH3] 269982a_100025711912_200025704644 [0,1,0,0,0,0|3,0,0]=4 169 B8R0.9 COC(=O)CNC(=O)C 188690a_100000185156_100015343762 [0,1,0,0,0,0|2,0,0]=3 170 B8R0.9 COC(=O)NCC(=O)C 1458a_100000215747_200000210301 [0,1,0,0,0,0|2,0,0]=3 171 B8R0.9 COC(=O)NCC(=O)[13CH3] 1458a_100000215747_200025704644 [0,1,0,0,0,0|2,0,0]=3 172 B8R0.9 COC(C)NCC(=O)O 269956a_100016091260_100009879195 [0,1,0,0,0,0|2,0,1]=4 173 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,1,0,0,0,0|2,0,1]=4 174 B8R0.9 NC(=O)CCC(=O)CF 1458a_100011215257_100015361967 [0,1,0,0,0,0|2,0,0]=3 175 B8R0.9 NC(=O)CNC(=O)CO 240690a_100000711301_100000210174 [0,1,0,0,0,0|2,0,0]=3 176 B8R0.9 NC(=O)CNC(=O)CO 527a_100000711301_100000210174 [0,1,0,0,0,0|2,0,0]=3 177 B8R0.9 NC(=O)NCC(=O)CF 1458a_100000184981_100015361967 [0,1,0,0,0,0|3,0,0]=4 178 B8R0.9 O=C(CF)CC[N+](=O)[O-] 1458a_200000064761_100015361967 [0,1,0,0,0,0|2,0,1]=4 179 B8R0.23 CC(=O)CC(=O)C(=O)C 1458a_100000070787_100011261029 [0,1,0,0,0,0|2,0,1]=4 180 B8R0.23 CC(=O)CN(C)C(=O)C 1458a_100000194957_200000210301 [0,1,0,0,0,0|3,0,0]=4 181 B8R0.23 CC(=O)CN(C)C(=O)N 1458a_100000218718_200000210301 [0,1,0,0,0,0|3,0,0]=4 182 B8R0.23 CC(=O)N(C)CC(=O)N 11a_100000739694_100015343762 [0,1,0,0,0,0|3,0,0]=4 183 B8R0.23 CC(=O)N(C)CC(=O)N 527a_100000739694_100103153847 [0,1,0,0,0,0|3,0,0]=4 184 B8R0.23 CC(=O)N(C)CC(=O)[13CH3] 1458a_100000194957_200025704644 [0,1,0,0,0,0|3,0,0]=4 185 B8R0.23 CC(=O)N[C@H](C)C(=O)C 1458a_100011504603_200000210301 [0,1,0,0,0,0|3,0,0]=4 186 B8R0.23 CC(=O)N[C@H](C)C(=O)N 11a_100000119354_100015343762 [0,1,0,0,0,0|3,0,0]=4 187 B8R0.23 CC(=O)N[C@H](C)C(=O)N 240690a_100000119354_100015343762 [0,1,0,0,0,0|3,0,0]=4 188 B8R0.23 CC(=O)N[C@H](C)C(=O)N 527a_100000119354_100103153847 [0,1,0,0,0,0|3,0,0]=4 189 B8R0.23 CC(=O)N[C@H](C)C(=O)[13CH3] 1458a_100011504603_200025704644 [0,1,0,0,0,0|3,0,0]=4 190 B8R0.23 CC(=O)OC(C)C(=O)C 1458a_100000070787_100009818208 [0,1,0,0,0,0|3,0,0]=4 191 B8R0.23 CC(=O)O[C@@H](C)C(=O)C 1458a_100009816467_200000210301 [0,1,0,0,0,0|3,0,0]=4 192 B8R0.23 CC(=O)O[C@@H](C)C(=O)[13CH3] 1458a_100009816467_200025704644 [0,1,0,0,0,0|3,0,0]=4 193 B8R0.23 CN(CC(=O)[13CH3])C(=O)N 1458a_100000218718_200025704644 [0,1,0,0,0,0|3,0,0]=4 194 B8R0.29 CC(=O)CCS(=O)(=O)C 1458a_100000070787_100000731031 [0,1,0,0,0,0|2,0,1]=4 195 B8R0.29 CC(=O)CCS(=O)(=O)C 1458a_100000737124_200000210301 [0,1,0,0,0,0|2,0,1]=4 196 B8R0.29 CC(=O)CCS(=O)(=O)N 1458a_100000737202_200000210301 [0,1,0,0,0,0|2,0,1]=4 197 B8R0.29 CC(=O)CCS(=O)(=O)[O-] 1458a_100000070787_100000762736 [0,1,0,0,0,0|2,0,1]=4 198 B8R0.29 CS(=O)(=O)CCC(=O)[13CH3] 1458a_100000737124_200025704644 [0,1,0,0,0,0|2,0,1]=4 199 B8R0.29 [13CH3]C(=O)CCS(=O)(=O)N 1458a_100000737202_200025704644 [0,1,0,0,0,0|2,0,1]=4 200 B8R1.23 C=C1CC(C1)C(=O)C 1458a_100000065620_200000210301 [0,0,0,1,0,0|3,0,0]=4 201 B8R1.23 C=C1CC(C1)C(=O)[13CH3] 1458a_100000065620_200025704644 [0,0,0,1,0,0|3,0,0]=4 202 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,0,0,1,0,0|2,0,0]=3 203 B8R1.23 CC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200000210301 [0,0,0,1,0,0|2,0,1]=4 204 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,0,0,1,0,0|2,0,0]=3 205 B8R1.23 [13CH3]C(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200025704644 [0,0,0,1,0,0|2,0,1]=4 206 B8R1.35 CC(=O)CCC1CO1 1458a_100000070787_100000732470 [0,0,0,1,0,0|2,0,1]=4 207 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,0,0,0,1,0|3,0,0]=4 208 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,0,0,0,1,0|3,0,0]=4 209 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,0,0,0,1,0|2,0,0]=3 210 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,0,0,0,1,0|2,0,0]=3 211 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,0,0,0,1,0|1,0,1]=3 212 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,0,0,0,1,0|2,0,1]=4 213 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,0,0,0,1,0|2,0,1]=4 214 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,0,0,0,1,0|2,0,1]=4 215 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,0,0,0,1,0|3,0,0]=4 216 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,0,0,0,1,0|3,0,0]=4 217 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,0,0,0,1,0|2,0,1]=4 218 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,0,0,0,1,0|2,0,0]=3 219 B8R0.28 C=C(C)CNCC(=O)N 2230a_100000711301_100000748629 [0,0,0,0,0,1|3,0,0]=4 220 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [0,0,0,0,0,1|2,0,0]=3 221 B8R0.28 C=C(C)COCC(=O)C 34a_100000211253_100000748629 [0,0,0,0,0,1|3,0,0]=4 222 B8R0.28 C=C(C)COCC(=O)N 34a_100000210245_100000187820 [0,0,0,0,0,1|3,0,0]=4 223 B8R0.28 C=C(C)COCC(=O)[O-] 34a_100000210245_100020667443 [0,0,0,0,0,1|2,0,1]=4 224 B8R0.28 C=C(C)CSCC(=O)N 62a_100000747473_100000211660 [0,0,0,0,0,1|3,0,0]=4 225 B8R0.28 C=C(C)CSCC(=O)N 62a_100000748629_100000747473 [0,0,0,0,0,1|3,0,0]=4 226 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100000748629_100020667443 [0,0,0,0,0,1|2,0,1]=4 227 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100020667443_100000211660 [0,0,0,0,0,1|2,0,1]=4 228 B8R0.28 C=C(F)CNCC(=O)N 2230a_100000711301_100009893438 [0,0,0,0,0,1|3,0,0]=4 229 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [0,0,0,0,0,1|2,0,0]=3 230 B8R0.28 C=C(F)COCC(=O)C 34a_100000211253_100009893438 [0,0,0,0,0,1|3,0,0]=4 231 B8R0.28 C=C(F)COCC(=O)N 34a_200010262243_100000187820 [0,0,0,0,0,1|3,0,0]=4 232 B8R0.28 C=C(F)COCC(=O)[O-] 34a_200010262243_100020667443 [0,0,0,0,0,1|2,0,1]=4 233 B8R0.28 C=C(F)CSCC(=O)N 62a_100000042424_100000747473 [0,0,0,0,0,1|3,0,0]=4 234 B8R0.28 C=C(F)CSCC(=O)N 62a_100000747473_100000042424 [0,0,0,0,0,1|3,0,0]=4 235 B8R0.28 C=C(F)CSCC(=O)[O-] 62a_100000042424_100020667443 [0,0,0,0,0,1|2,0,1]=4 236 B8R0.28 C=C(F)CSCC(=O)[O-] 62a_100020667443_100000042424 [0,0,0,0,0,1|2,0,1]=4 237 B8R0.28 CC(=O)CCC=C(C)C 1458a_100000070787_100011217483 [0,0,0,0,0,1|3,0,0]=4 238 B8R0.28 CC(=O)CCC=C(F)F 1458a_100000070787_200009816681 [0,0,0,0,0,1|3,0,0]=4 239 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [0,0,0,0,0,1|2,0,0]=3 240 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [0,0,0,0,0,1|2,0,0]=3 241 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [0,0,0,0,0,1|2,0,1]=4 242 B8R0.28 CC(=O)CCC[N+](=O)[O-] 1458a_100016109205_200000210301 [0,0,0,0,0,1|2,0,1]=4 243 B8R0.28 CC(=O)CCN=C(N)N 1458a_100000033030_200000210301 [0,0,0,0,0,1|3,0,0]=4 244 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [0,0,0,0,0,1|2,0,0]=3 245 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [0,0,0,0,0,1|2,0,0]=3 246 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [0,0,0,0,0,1|2,0,0]=3 247 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [0,0,0,0,0,1|2,0,0]=3 248 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [0,0,0,0,0,1|2,0,0]=3 249 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [0,0,0,0,0,1|2,0,0]=3 250 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [0,0,0,0,0,1|2,0,0]=3 251 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [0,0,0,0,0,1|2,0,0]=3 252 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [0,0,0,0,0,1|2,0,0]=3 253 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [0,0,0,0,0,1|1,0,1]=3 254 B8R0.28 CC(=O)COCC(C)O 34a_100000211253_100011218427 [0,0,0,0,0,1|2,0,1]=4 255 B8R0.28 CC(=O)COC[C@@H](C)O 34a_100000211253_100009817552 [0,0,0,0,0,1|2,0,1]=4 256 B8R0.28 CC(=O)COC[N+](=O)[O-] 34a_100000211253_100000761209 [0,0,0,0,0,1|2,0,1]=4 257 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [0,0,0,0,0,1|2,0,0]=3 258 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [0,0,0,0,0,1|2,0,0]=3 259 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [0,0,0,0,0,1|2,0,0]=3 260 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [0,0,0,0,0,1|2,0,0]=3 261 B8R0.28 CC(=O)NCCC(C)O 240690a_200000755665_100015343762 [0,0,0,0,0,1|2,0,1]=4 262 B8R0.28 CC(=O)NCCC(C)O 527a_200000755665_100103153847 [0,0,0,0,0,1|2,0,1]=4 263 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [0,0,0,0,0,1|2,0,0]=3 264 B8R0.28 CC(C)CNCC(=O)O 269956a_100016091260_100000210760 [0,0,0,0,0,1|2,0,1]=4 265 B8R0.28 CC(O)CNCC(=O)N 2230a_100000210904_100000747473 [0,0,0,0,0,1|2,0,1]=4 266 B8R0.28 CC(O)CNCC(=O)N 2230a_100000711301_100011218427 [0,0,0,0,0,1|2,0,1]=4 267 B8R0.28 CC(O)CNCC(=O)N 34a_100000210904_100000187820 [0,0,0,0,0,1|2,0,1]=4 268 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [0,0,0,0,0,1|1,0,1]=3 269 B8R0.28 CC(O)CNCC(=O)[O-] 34a_100000210904_100020667443 [0,0,0,0,0,1|1,0,2]=4 270 B8R0.28 CC(O)CSCC(=O)N 62a_100000747473_100011218427 [0,0,0,0,0,1|2,0,1]=4 271 B8R0.28 CC(O)CSCC(=O)N 62a_100011218427_100000747473 [0,0,0,0,0,1|2,0,1]=4 272 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100011218427_100020667443 [0,0,0,0,0,1|1,0,2]=4 273 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100020667443_100011218427 [0,0,0,0,0,1|1,0,2]=4 274 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [0,0,0,0,0,1|3,0,0]=4 275 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [0,0,0,0,0,1|3,0,0]=4 276 B8R0.28 C[C@@H](O)CNCC(=O)N 2230a_100000711301_100009817552 [0,0,0,0,0,1|2,0,1]=4 277 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [0,0,0,0,0,1|1,0,1]=3 278 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100000747473_100009817552 [0,0,0,0,0,1|2,0,1]=4 279 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100009817552_100000747473 [0,0,0,0,0,1|2,0,1]=4 280 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100009817552_100020667443 [0,0,0,0,0,1|1,0,2]=4 281 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100020667443_100009817552 [0,0,0,0,0,1|1,0,2]=4 282 B8R0.28 NC(=O)CNCC(=O)N 2230a_100000711301_100000747473 [0,0,0,0,0,1|2,0,0]=3 283 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [0,0,0,0,0,1|1,0,0]=2 284 B8R0.28 NC(=O)CSCC(=O)N 62a_100000747473_100000747473 [0,0,0,0,0,1|2,0,0]=3 285 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100000747473_100020667443 [0,0,0,0,0,1|1,0,1]=3 286 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100020667443_100000747473 [0,0,0,0,0,1|1,0,1]=3 287 B8R0.28 NC(=O)CSC[N+](=O)[O-] 62a_100000747473_100000761209 [0,0,0,0,0,1|2,0,1]=4 288 B8R0.28 O=C(O)CNCC(F)F 269956a_100016091260_100011934356 [0,0,0,0,0,1|2,0,1]=4 289 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [0,0,0,0,0,1|1,0,1]=3 290 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [0,0,0,0,0,1|0,0,1]=2 291 B8R0.28 O=C([O-])CSCC(=O)[O-] 62a_100020667443_100020667443 [0,0,0,0,0,1|0,0,2]=3 292 B8R0.28 O=C([O-])CSC[N+](=O)[O-] 62a_100020667443_100000761209 [0,0,0,0,0,1|1,0,2]=4 293 B8R0.28 [13CH3]C(=O)CCC[N+](=O)[O-] 1458a_100016109205_200025704644 [0,0,0,0,0,1|2,0,1]=4 294 B8R0.28 [13CH3]C(=O)CCN=C(N)N 1458a_100000033030_200025704644 [0,0,0,0,0,1|3,0,0]=4 295 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [0,0,0,0,0,1|2,0,0]=3 296 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [0,0,0,0,0,1|2,0,0]=3 297 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [2,0,0,0,0,0|1,0,1]=4 298 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [2,0,0,0,0,0|1,0,1]=4 299 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [2,0,0,0,0,0|1,0,1]=4 300 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [2,0,0,0,0,0|2,0,0]=4 301 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [2,0,0,0,0,0|1,0,0]=3 302 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [2,0,0,0,0,0|1,0,0]=3 303 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [2,0,0,0,0,0|1,0,1]=4 304 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [2,0,0,0,0,0|1,0,1]=4 305 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [2,0,0,0,0,0|1,0,1]=4 306 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [2,0,0,0,0,0|1,0,1]=4 307 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [2,0,0,0,0,0|1,0,0]=3 308 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [2,0,0,0,0,0|1,0,1]=4 309 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [1,1,0,0,0,0|2,0,0]=4 310 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [1,1,0,0,0,0|2,0,0]=4 311 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [1,1,0,0,0,0|1,0,1]=4 312 B7R0.3 C#CC(=O)CCC=C 1458a_100000211873_100000754431 [1,1,0,0,0,0|2,0,0]=4 313 B7R0.3 C#CC(=O)CCCO 1458a_100000211873_100011215043 [1,1,0,0,0,0|1,0,1]=4 314 B7R0.3 C#CCCC(=O)CO 1458a_100000210174_100000753159 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.3 C/C=C/CC(=O)CO 1458a_100000210174_100102629194 [1,1,0,0,0,0|1,0,1]=4 316 B7R0.3 C=CC(=O)CCCO 1458a_100000185746_100011215043 [1,1,0,0,0,0|1,0,1]=4 317 B7R0.3 C=CCCC(=O)C=C 1458a_100000185746_100000754431 [1,1,0,0,0,0|2,0,0]=4 318 B7R0.3 C=CCCC(=O)CC 1458a_100000210414_100000754431 [1,1,0,0,0,0|2,0,0]=4 319 B7R0.3 C=CCCC(=O)CC 1458a_100000749702_100000210202 [1,1,0,0,0,0|2,0,0]=4 320 B7R0.3 C=CCCC(=O)CF 1458a_100000749702_100015361967 [1,1,0,0,0,0|2,0,0]=4 321 B7R0.3 C=CCCC(=O)CO 1458a_100000210174_100000754431 [1,1,0,0,0,0|1,0,0]=3 322 B7R0.3 C=CCCC(=O)NC 11a_106832991635_100000749702 [1,1,0,0,0,0|2,0,0]=4 323 B7R0.3 C=CCCC(=O)NC 1626a_100102657272_100000749702 [1,1,0,0,0,0|2,0,0]=4 324 B7R0.3 C=CCCC(=O)NC 240690a_100102657272_100000749702 [1,1,0,0,0,0|2,0,0]=4 325 B7R0.3 C=CCCC(=O)NC 527a_100102657272_100000749702 [1,1,0,0,0,0|2,0,0]=4 326 B7R0.3 C=CCNC(=O)CO 240690a_100020586998_100000210174 [1,1,0,0,0,0|2,0,0]=4 327 B7R0.3 C=CCNC(=O)CO 527a_100020586998_100000210174 [1,1,0,0,0,0|2,0,0]=4 328 B7R0.3 CC=CCC(=O)CO 1458a_100000210174_100000070051 [1,1,0,0,0,0|1,0,1]=4 329 B7R0.3 CCC(=O)CCCO 1458a_100000210414_100011215043 [1,1,0,0,0,0|1,0,1]=4 330 B7R0.3 CCCCC(=O)CO 1458a_100000210174_100000210211 [1,1,0,0,0,0|1,0,1]=4 331 B7R0.3 CNCCC(=O)OC 2230a_106832991635_100000204255 [1,1,0,0,0,0|2,0,0]=4 332 B7R0.3 CNCCC(=O)OC 34a_100102657272_100000742370 [1,1,0,0,0,0|2,0,0]=4 333 B7R0.3 CNCCC(=O)OC 7a_106832991635_100000204255 [1,1,0,0,0,0|2,0,0]=4 334 B7R0.3 COC(=O)CCSC 62a_100000204255_200000210301 [1,1,0,0,0,0|2,0,0]=4 335 B7R0.3 COC(=O)CCSC 62a_200000210301_100000204255 [1,1,0,0,0,0|2,0,0]=4 336 B7R0.3 COC(=O)CCS[13CH3] 62a_100000204255_200025704644 [1,1,0,0,0,0|2,0,0]=4 337 B7R0.3 COC(=O)CCS[13CH3] 62a_200025704644_100000204255 [1,1,0,0,0,0|2,0,0]=4 338 B7R0.3 COCCC(=O)CO 1458a_100000210174_100000233755 [1,1,0,0,0,0|2,0,0]=4 339 B7R0.3 COCCC(=O)OC 34a_100138415774_100000742370 [1,1,0,0,0,0|2,0,0]=4 340 B7R0.3 CSCCC(=O)CO 1458a_100000210174_100000751147 [1,1,0,0,0,0|2,0,0]=4 341 B7R0.3 N#CCCC(=O)CO 1458a_100000210174_100011215226 [1,1,0,0,0,0|1,0,1]=4 342 B7R0.3 O=C(CO)CCCF 1458a_100000210174_100011934791 [1,1,0,0,0,0|1,0,1]=4 343 B7R0.3 O=C(CO)CCCO 1458a_100000210174_100011215043 [1,1,0,0,0,0|0,0,1]=3 344 B7R0.3 O=C(CO)NCCO 240690a_100000210304_100000210174 [1,1,0,0,0,0|1,0,1]=4 345 B7R0.3 O=C(CO)NCCO 527a_100000210304_100000210174 [1,1,0,0,0,0|1,0,1]=4 346 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,1,0,0,0,0|1,0,1]=4 347 B7R0.4 C=C(C)COCC=O 34a_100000210245_200009817547 [1,1,0,0,0,0|2,0,0]=4 348 B7R0.4 C=C(C)CSCC=O 62a_100000748629_200015260668 [1,1,0,0,0,0|2,0,0]=4 349 B7R0.4 C=C(C)CSCC=O 62a_200015260668_100000211660 [1,1,0,0,0,0|2,0,0]=4 350 B7R0.4 C=C(F)COCC=O 34a_200010262243_200009817547 [1,1,0,0,0,0|2,0,0]=4 351 B7R0.4 C=C(F)CSCC=O 62a_100000042424_200015260668 [1,1,0,0,0,0|2,0,0]=4 352 B7R0.4 C=C(F)CSCC=O 62a_200015260668_100000042424 [1,1,0,0,0,0|2,0,0]=4 353 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,1,0,0,0,0|2,0,0]=4 354 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,1,0,0,0,0|2,0,0]=4 355 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,1,0,0,0,0|2,0,0]=4 356 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [1,1,0,0,0,0|2,0,0]=4 357 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [1,1,0,0,0,0|2,0,0]=4 358 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [1,1,0,0,0,0|2,0,0]=4 359 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [1,1,0,0,0,0|2,0,0]=4 360 B7R0.4 C=CCNCC(=O)N 2230a_100000711301_100000210623 [1,1,0,0,0,0|2,0,0]=4 361 B7R0.4 C=CCNCC(=O)N 2230a_100020586998_100000747473 [1,1,0,0,0,0|2,0,0]=4 362 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,1,0,0,0,0|1,0,0]=3 363 B7R0.4 C=CCOCC(=O)C 34a_100000211253_100015514636 [1,1,0,0,0,0|2,0,0]=4 364 B7R0.4 C=CCOCC(=O)N 34a_200000210373_100000187820 [1,1,0,0,0,0|2,0,0]=4 365 B7R0.4 C=CCOCC(=O)[O-] 34a_200000210373_100020667443 [1,1,0,0,0,0|1,0,1]=4 366 B7R0.4 C=CCSCC(=O)C 1458a_100000230395_200000210301 [1,1,0,0,0,0|2,0,0]=4 367 B7R0.4 C=CCSCC(=O)N 62a_100000210623_100000747473 [1,1,0,0,0,0|2,0,0]=4 368 B7R0.4 C=CCSCC(=O)N 62a_100000747473_100000210623 [1,1,0,0,0,0|2,0,0]=4 369 B7R0.4 C=CCSCC(=O)[13CH3] 1458a_100000230395_200025704644 [1,1,0,0,0,0|2,0,0]=4 370 B7R0.4 C=CCSCC(=O)[O-] 62a_100000210623_100020667443 [1,1,0,0,0,0|1,0,1]=4 371 B7R0.4 C=CCSCC(=O)[O-] 62a_100020667443_100000210623 [1,1,0,0,0,0|1,0,1]=4 372 B7R0.4 C=COCCC(=O)C 1458a_100000070787_100000039644 [1,1,0,0,0,0|2,0,0]=4 373 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,1,0,0,0,0|1,0,1]=4 374 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,1,0,0,0,0|1,0,1]=4 375 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [1,1,0,0,0,0|1,0,1]=4 376 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [1,1,0,0,0,0|1,0,1]=4 377 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [1,1,0,0,0,0|1,0,0]=3 378 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [1,1,0,0,0,0|1,0,1]=4 379 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [1,1,0,0,0,0|1,0,1]=4 380 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [1,1,0,0,0,0|1,0,1]=4 381 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [1,1,0,0,0,0|1,0,1]=4 382 B7R0.4 CC(O)CNCC=O 2230a_100000210904_200015260668 [1,1,0,0,0,0|1,0,1]=4 383 B7R0.4 CC(O)CNCC=O 34a_100000210904_200009817547 [1,1,0,0,0,0|1,0,1]=4 384 B7R0.4 CC(O)CSCC=O 62a_100011218427_200015260668 [1,1,0,0,0,0|1,0,1]=4 385 B7R0.4 CC(O)CSCC=O 62a_200015260668_100011218427 [1,1,0,0,0,0|1,0,1]=4 386 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,1,0,0,0,0|1,0,1]=4 387 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [1,1,0,0,0,0|1,0,1]=4 388 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [1,1,0,0,0,0|1,0,1]=4 389 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [1,1,0,0,0,0|1,0,1]=4 390 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [1,1,0,0,0,0|1,0,1]=4 391 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [1,1,0,0,0,0|1,0,1]=4 392 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [1,1,0,0,0,0|1,0,1]=4 393 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [1,1,0,0,0,0|1,0,1]=4 394 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,1,0,0,0,0|1,0,1]=4 395 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,1,0,0,0,0|2,0,0]=4 396 B7R0.4 C[C@@H](O)CSCC=O 62a_100009817552_200015260668 [1,1,0,0,0,0|1,0,1]=4 397 B7R0.4 C[C@@H](O)CSCC=O 62a_200015260668_100009817552 [1,1,0,0,0,0|1,0,1]=4 398 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,1,0,0,0,0|1,0,1]=4 399 B7R0.4 NC(=O)CNCC=O 2230a_100000711301_200015260668 [1,1,0,0,0,0|1,0,0]=3 400 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [1,1,0,0,0,0|1,0,1]=4 401 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [1,1,0,0,0,0|1,0,1]=4 402 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [1,1,0,0,0,0|1,0,1]=4 403 B7R0.4 NC(=O)CSCC=O 62a_100000747473_200015260668 [1,1,0,0,0,0|1,0,0]=3 404 B7R0.4 NC(=O)CSCC=O 62a_200015260668_100000747473 [1,1,0,0,0,0|1,0,0]=3 405 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [1,1,0,0,0,0|1,0,1]=4 406 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [1,1,0,0,0,0|1,0,1]=4 407 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,1,0,0,0,0|1,0,1]=4 408 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,1,0,0,0,0|0,0,1]=3 409 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [1,1,0,0,0,0|0,0,2]=4 410 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [1,1,0,0,0,0|0,0,2]=4 411 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [1,1,0,0,0,0|0,0,2]=4 412 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,1,0,0,0,0|0,0,0]=2 413 B7R0.4 O=CCSCC(=O)[O-] 62a_100020667443_200015260668 [1,1,0,0,0,0|0,0,1]=3 414 B7R0.4 O=CCSCC(=O)[O-] 62a_200015260668_100020667443 [1,1,0,0,0,0|0,0,1]=3 415 B7R0.4 O=CCSC[N+](=O)[O-] 62a_200015260668_100000761209 [1,1,0,0,0,0|1,0,1]=4 416 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,1,0,0,0,0|1,0,1]=4 417 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [1,1,0,0,0,0|1,0,1]=4 418 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [1,1,0,0,0,0|2,0,0]=4 419 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [1,1,0,0,0,0|2,0,0]=4 420 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,1,0,0,0,0|1,0,1]=4 421 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,1,0,0,0,0|2,0,0]=4 422 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,1,0,0,0,0|2,0,0]=4 423 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [1,1,0,0,0,0|2,0,0]=4 424 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [1,1,0,0,0,0|2,0,0]=4 425 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,1,0,0,1,0|2,0,0]=4 426 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,1,0,0,1,0|2,0,0]=4 427 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,1,0,0,1,0|2,0,0]=4 428 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,1,0,0,1,0|1,0,1]=4 429 B9R0.1 C#CC(=O)CCCC(=O)C 1458a_100000211873_100011215641 [0,1,0,0,0,1|2,0,0]=4 430 B9R0.1 C#CC(=O)CCCC(=O)N 1458a_100000211873_100102525003 [0,1,0,0,0,1|2,0,0]=4 431 B9R0.1 C#CC(=O)CCNC(=O)C 1458a_100000211873_100000189650 [0,1,0,0,0,1|2,0,0]=4 432 B9R0.1 C#CC(=O)CCNC(=O)N 1458a_100000211873_200000034859 [0,1,0,0,0,1|2,0,0]=4 433 B9R0.1 C#CC(=O)CCOC(=O)C 1458a_100000211873_100009814007 [0,1,0,0,0,1|2,0,0]=4 434 B9R0.1 C#CC(=O)CCOC(=O)N 1458a_100000211873_200011214921 [0,1,0,0,0,1|2,0,0]=4 435 B9R0.1 C=C(C#N)CNCC(=O)O 269956a_100016091260_100000694840 [0,1,0,0,0,1|2,0,0]=4 436 B9R0.1 C=C(C)COCC(=O)OC 34a_100000210245_100000747449 [0,1,0,0,0,1|2,0,0]=4 437 B9R0.1 C=C(C)CSCC(=O)OC 62a_100000747449_100000211660 [0,1,0,0,0,1|2,0,0]=4 438 B9R0.1 C=C(C)CSCC(=O)OC 62a_100000748629_100000747449 [0,1,0,0,0,1|2,0,0]=4 439 B9R0.1 C=C(F)COCC(=O)OC 34a_200010262243_100000747449 [0,1,0,0,0,1|2,0,0]=4 440 B9R0.1 C=C(F)CSCC(=O)OC 62a_100000042424_100000747449 [0,1,0,0,0,1|2,0,0]=4 441 B9R0.1 C=C(F)CSCC(=O)OC 62a_100000747449_100000042424 [0,1,0,0,0,1|2,0,0]=4 442 B9R0.1 C=CC(=O)CCCC(=O)C 1458a_100000185746_100011215641 [0,1,0,0,0,1|2,0,0]=4 443 B9R0.1 C=CC(=O)CCCC(=O)N 1458a_100000185746_100102525003 [0,1,0,0,0,1|2,0,0]=4 444 B9R0.1 C=CC(=O)CCNC(=O)C 1458a_100000185746_100000189650 [0,1,0,0,0,1|2,0,0]=4 445 B9R0.1 C=CC(=O)CCNC(=O)N 1458a_100000185746_200000034859 [0,1,0,0,0,1|2,0,0]=4 446 B9R0.1 C=CC(=O)CCOC(=O)C 1458a_100000185746_100009814007 [0,1,0,0,0,1|2,0,0]=4 447 B9R0.1 C=CC(=O)CCOC(=O)N 1458a_100000185746_200011214921 [0,1,0,0,0,1|2,0,0]=4 448 B9R0.1 C=CC(=O)NCCC(=O)N 240690a_100000740010_200121576911 [0,1,0,0,0,1|2,0,0]=4 449 B9R0.1 C=CC(=O)OCCC(=O)C 1458a_100000065099_200000210301 [0,1,0,0,0,1|2,0,0]=4 450 B9R0.1 C=CC(=O)OCCC(=O)C 1458a_100000070787_100009813456 [0,1,0,0,0,1|2,0,0]=4 451 B9R0.1 C=CC(=O)OCCC(=O)[13CH3] 1458a_100000065099_200025704644 [0,1,0,0,0,1|2,0,0]=4 452 B9R0.1 C=CC(O)CNCC(=O)O 269956a_100016091260_100000730141 [0,1,0,0,0,1|1,0,1]=4 453 B9R0.1 CC(=CCCC(=O)CO)C 1458a_100000210174_100011217483 [0,1,0,0,0,1|2,0,0]=4 454 B9R0.1 CC(=O)CCCC(=O)CO 1458a_100000210174_100011215641 [0,1,0,0,0,1|1,0,0]=3 455 B9R0.1 CC(=O)NCCC(=O)CF 1458a_100000183196_100015361967 [0,1,0,0,0,1|2,0,0]=4 456 B9R0.1 CC(=O)NCCC(=O)CO 1458a_100000210174_100000189650 [0,1,0,0,0,1|1,0,0]=3 457 B9R0.1 CC(=O)OCCC(=O)CO 1458a_100000210174_100009814007 [0,1,0,0,0,1|1,0,0]=3 458 B9R0.1 CC(=O)SCCC(=O)CF 1458a_100000048949_100015361967 [0,1,0,0,0,1|2,0,0]=4 459 B9R0.1 CC(O)CCCC(=O)CO 1458a_100000210174_200000718107 [0,1,0,0,0,1|1,0,1]=4 460 B9R0.1 CC(O)CCNC(=O)CO 240690a_200000755665_100000210174 [0,1,0,0,0,1|1,0,1]=4 461 B9R0.1 CC(O)CCNC(=O)CO 527a_200000755665_100000210174 [0,1,0,0,0,1|1,0,1]=4 462 B9R0.1 CCC(=O)CCCC(=O)C 1458a_100000210414_100011215641 [0,1,0,0,0,1|2,0,0]=4 463 B9R0.1 CCC(=O)CCCC(=O)N 1458a_100000210414_100102525003 [0,1,0,0,0,1|2,0,0]=4 464 B9R0.1 CCC(=O)CCNC(=O)C 1458a_100000183196_100000210202 [0,1,0,0,0,1|2,0,0]=4 465 B9R0.1 CCC(=O)CCNC(=O)C 1458a_100000210414_100000189650 [0,1,0,0,0,1|2,0,0]=4 466 B9R0.1 CCC(=O)CCNC(=O)N 1458a_100000181464_100000210202 [0,1,0,0,0,1|2,0,0]=4 467 B9R0.1 CCC(=O)CCNC(=O)N 1458a_100000210414_200000034859 [0,1,0,0,0,1|2,0,0]=4 468 B9R0.1 CCC(=O)CCOC(=O)C 1458a_100000210414_100009814007 [0,1,0,0,0,1|2,0,0]=4 469 B9R0.1 CCC(=O)CCOC(=O)N 1458a_100000210414_200011214921 [0,1,0,0,0,1|2,0,0]=4 470 B9R0.1 CCC(=O)CCSC(=O)C 1458a_100000048949_100000210202 [0,1,0,0,0,1|2,0,0]=4 471 B9R0.1 CCC(=O)CNCC(=O)O 269956a_100016091260_100000747405 [0,1,0,0,0,1|1,0,0]=3 472 B9R0.1 CCC(=O)COCC(=O)N 1458a_100011219004_100000210202 [0,1,0,0,0,1|2,0,0]=4 473 B9R0.1 CCC(=O)COCC(=O)N 34a_100000725409_100000187820 [0,1,0,0,0,1|2,0,0]=4 474 B9R0.1 CCC(=O)COCC(=O)[O-] 34a_100000725409_100020667443 [0,1,0,0,0,1|1,0,1]=4 475 B9R0.1 CCC(=O)CSCC(=O)N 62a_100000747405_100000747473 [0,1,0,0,0,1|2,0,0]=4 476 B9R0.1 CCC(=O)CSCC(=O)N 62a_100000747473_100000747405 [0,1,0,0,0,1|2,0,0]=4 477 B9R0.1 CCC(=O)CSCC(=O)[O-] 62a_100000747405_100020667443 [0,1,0,0,0,1|1,0,1]=4 478 B9R0.1 CCC(=O)CSCC(=O)[O-] 62a_100020667443_100000747405 [0,1,0,0,0,1|1,0,1]=4 479 B9R0.1 CCC(=O)NCCC(=O)N 11a_100000740010_100000210414 [0,1,0,0,0,1|2,0,0]=4 480 B9R0.1 CCC(=O)NCCC(=O)N 240690a_100000740010_100000210414 [0,1,0,0,0,1|2,0,0]=4 481 B9R0.1 CCC(=O)NCCC(=O)N 527a_100000740010_100000210414 [0,1,0,0,0,1|2,0,0]=4 482 B9R0.1 CCC(O)CNCC(=O)O 269956a_100016091260_100011218378 [0,1,0,0,0,1|1,0,1]=4 483 B9R0.1 CNC(=O)CCCC(=O)C 1458a_100000070787_100000741757 [0,1,0,0,0,1|2,0,0]=4 484 B9R0.1 CNC(=O)CCNC(=O)C 11a_100000738227_100015343762 [0,1,0,0,0,1|2,0,0]=4 485 B9R0.1 CNC(=O)CCNC(=O)C 11a_106832991635_100000183196 [0,1,0,0,0,1|2,0,0]=4 486 B9R0.1 CNC(=O)CCNC(=O)C 1626a_100102657272_100000183196 [0,1,0,0,0,1|2,0,0]=4 487 B9R0.1 CNC(=O)CCNC(=O)C 240690a_100000738227_100015343762 [0,1,0,0,0,1|2,0,0]=4 488 B9R0.1 CNC(=O)CCNC(=O)C 240690a_100102657272_100000183196 [0,1,0,0,0,1|2,0,0]=4 489 B9R0.1 CNC(=O)CCNC(=O)C 527a_100000738227_100103153847 [0,1,0,0,0,1|2,0,0]=4 490 B9R0.1 CNC(=O)CCNC(=O)C 527a_100102657272_100000183196 [0,1,0,0,0,1|2,0,0]=4 491 B9R0.1 CNC(=O)CCNC(=O)N 240690a_100102657272_100000181464 [0,1,0,0,0,1|2,0,0]=4 492 B9R0.1 CNC(=O)CCNC(=O)N 527a_100102657272_100000181464 [0,1,0,0,0,1|2,0,0]=4 493 B9R0.1 CNC(=O)CCSC(=O)C 1626a_100102657272_100000048949 [0,1,0,0,0,1|2,0,0]=4 494 B9R0.1 CNC(=O)CCSC(=O)C 240690a_100102657272_100000048949 [0,1,0,0,0,1|2,0,0]=4 495 B9R0.1 CNC(=O)CNCC(=O)N 2230a_100000693194_100000747473 [0,1,0,0,0,1|2,0,0]=4 496 B9R0.1 CNC(=O)CNCC(=O)N 2230a_100000711301_100000183359 [0,1,0,0,0,1|2,0,0]=4 497 B9R0.1 CNC(=O)CNCC(=O)O 269956a_100016091260_100000183359 [0,1,0,0,0,1|1,0,0]=3 498 B9R0.1 CNC(=O)COCC(=O)C 34a_100000211253_100000183359 [0,1,0,0,0,1|2,0,0]=4 499 B9R0.1 CNC(=O)COCC(=O)N 1626a_100102657272_100011219004 [0,1,0,0,0,1|2,0,0]=4 500 B9R0.1 CNC(=O)COCC(=O)N 240690a_100102657272_100011219004 [0,1,0,0,0,1|2,0,0]=4 501 B9R0.1 CNC(=O)COCC(=O)N 34a_100000750040_100000187820 [0,1,0,0,0,1|2,0,0]=4 502 B9R0.1 CNC(=O)COCC(=O)N 527a_100102657272_100011219004 [0,1,0,0,0,1|2,0,0]=4 503 B9R0.1 CNC(=O)COCC(=O)[O-] 34a_100000750040_100020667443 [0,1,0,0,0,1|1,0,1]=4 504 B9R0.1 CNC(=O)CSCC(=O)N 11a_106832991635_100000150265 [0,1,0,0,0,1|2,0,0]=4 505 B9R0.1 CNC(=O)CSCC(=O)N 240690a_100102657272_100000150265 [0,1,0,0,0,1|2,0,0]=4 506 B9R0.1 CNC(=O)CSCC(=O)N 527a_100102657272_100000150265 [0,1,0,0,0,1|2,0,0]=4 507 B9R0.1 CNC(=O)CSCC(=O)N 62a_100000183359_100000747473 [0,1,0,0,0,1|2,0,0]=4 508 B9R0.1 CNC(=O)CSCC(=O)N 62a_100000747473_100000183359 [0,1,0,0,0,1|2,0,0]=4 509 B9R0.1 CNC(=O)CSCC(=O)[O-] 62a_100000183359_100020667443 [0,1,0,0,0,1|1,0,1]=4 510 B9R0.1 CNC(=O)CSCC(=O)[O-] 62a_100020667443_100000183359 [0,1,0,0,0,1|1,0,1]=4 511 B9R0.1 CNC(=O)NCCC(=O)N 2708a_100102657272_100000740010 [0,1,0,0,0,1|2,0,0]=4 512 B9R0.1 CNC(=O)NCCC(=O)N 273464a_100000740010_100102657272 [0,1,0,0,0,1|2,0,0]=4 513 B9R0.1 CNC(=O)NCCC(=O)N 273464a_100102657272_100000740010 [0,1,0,0,0,1|2,0,0]=4 514 B9R0.1 CNC(=O)NCCC(=O)N 512a_106832991638_100000740010 [0,1,0,0,0,1|2,0,0]=4 515 B9R0.1 CNC(=O)OCCC(=O)C 1458a_100000070787_200011997002 [0,1,0,0,0,1|2,0,0]=4 516 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000070787_100011218270 [0,1,0,0,0,1|1,0,0]=3 517 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000239890_200000210301 [0,1,0,0,0,1|1,0,0]=3 518 B9R0.1 COC(=O)CCCC(=O)[13CH3] 1458a_100000239890_200025704644 [0,1,0,0,0,1|1,0,0]=3 519 B9R0.1 COC(=O)CCNC(=O)C 188690a_100000683876_100015343762 [0,1,0,0,0,1|1,0,0]=3 520 B9R0.1 COC(=O)CNCC(=O)N 2230a_100000711301_100000747449 [0,1,0,0,0,1|1,0,0]=3 521 B9R0.1 COC(=O)CNCC(=O)O 269956a_100016091260_100000747449 [0,1,0,0,0,1|0,0,0]=2 522 B9R0.1 COC(=O)CNCC(C)O 2230a_100000210904_100000747449 [0,1,0,0,0,1|1,0,1]=4 523 B9R0.1 COC(=O)CNCC(C)O 34a_100000210904_100000747449 [0,1,0,0,0,1|1,0,1]=4 524 B9R0.1 COC(=O)COCC(=O)C 34a_100000211253_100000747449 [0,1,0,0,0,1|1,0,0]=3 525 B9R0.1 COC(=O)CSCC(=O)C 1458a_100000191316_200000210301 [0,1,0,0,0,1|1,0,0]=3 526 B9R0.1 COC(=O)CSCC(=O)N 62a_100000747449_100000747473 [0,1,0,0,0,1|1,0,0]=3 527 B9R0.1 COC(=O)CSCC(=O)N 62a_100000747473_100000747449 [0,1,0,0,0,1|1,0,0]=3 528 B9R0.1 COC(=O)CSCC(=O)[13CH3] 1458a_100000191316_200025704644 [0,1,0,0,0,1|1,0,0]=3 529 B9R0.1 COC(=O)CSCC(=O)[O-] 62a_100000747449_100020667443 [0,1,0,0,0,1|0,0,1]=3 530 B9R0.1 COC(=O)CSCC(=O)[O-] 62a_100020667443_100000747449 [0,1,0,0,0,1|0,0,1]=3 531 B9R0.1 COC(=O)CSCC(C)O 62a_100000747449_100011218427 [0,1,0,0,0,1|1,0,1]=4 532 B9R0.1 COC(=O)CSCC(C)O 62a_100011218427_100000747449 [0,1,0,0,0,1|1,0,1]=4 533 B9R0.1 COC(=O)CSC[C@@H](C)O 62a_100000747449_100009817552 [0,1,0,0,0,1|1,0,1]=4 534 B9R0.1 COC(=O)CSC[C@@H](C)O 62a_100009817552_100000747449 [0,1,0,0,0,1|1,0,1]=4 535 B9R0.1 COC(=O)CSC[N+](=O)[O-] 62a_100000747449_100000761209 [0,1,0,0,0,1|1,0,1]=4 536 B9R0.1 C[C@@H](CO)CNCC(=O)O 269956a_100016091260_100000059175 [0,1,0,0,0,1|1,0,1]=4 537 B9R0.1 NC(=O)CCCC(=O)CO 1458a_100000210174_100102525003 [0,1,0,0,0,1|1,0,0]=3 538 B9R0.1 NC(=O)CCNC(=O)CO 240690a_100000740010_100000210174 [0,1,0,0,0,1|1,0,0]=3 539 B9R0.1 NC(=O)CCNC(=O)CO 527a_100000740010_100000210174 [0,1,0,0,0,1|1,0,0]=3 540 B9R0.1 NC(=O)COCC(=O)CF 1458a_100011219004_100015361967 [0,1,0,0,0,1|2,0,0]=4 541 B9R0.1 NC(=O)NCCC(=O)CF 1458a_100000181464_100015361967 [0,1,0,0,0,1|2,0,0]=4 542 B9R0.1 NC(=O)NCCC(=O)CO 1458a_100000210174_200000034859 [0,1,0,0,0,1|1,0,0]=3 543 B9R0.1 NC(=O)OCCC(=O)CO 1458a_100000210174_200011214921 [0,1,0,0,0,1|1,0,0]=3 544 B9R0.1 O=C(CO)CCC=C(F)F 1458a_100000210174_200009816681 [0,1,0,0,0,1|2,0,0]=4 545 B9R0.1 O=C(O)CNCC(O)CO 269956a_100016091260_100011219619 [0,1,0,0,0,1|0,0,2]=4 546 B9R0.1 O=C(O)CNC[C@@H](O)CF 269956a_100016091260_100015614560 [0,1,0,0,0,1|1,0,1]=4 547 B9R0.1 O=C(O)CNC[C@@H](O)CO 269956a_100016091260_100009815848 [0,1,0,0,0,1|0,0,2]=4 548 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,1,0,0,0,1|2,0,0]=4 549 B9R0.7 C=C(F)CN[C@@H](C)C(=O)O 269956a_100000743915_100000042424 [0,1,0,0,0,1|2,0,0]=4 550 B9R0.7 CC(=O)C(C)NCC(=O)N 2230a_100000711301_100009814033 [0,1,0,0,0,1|2,0,0]=4 551 B9R0.7 CC(=O)C(C)NCC(=O)O 269956a_100016091260_100009814033 [0,1,0,0,0,1|1,0,0]=3 552 B9R0.7 CC(=O)C(C)OCC(=O)N 34a_100000212229_100000187820 [0,1,0,0,0,1|2,0,0]=4 553 B9R0.7 CC(=O)C(C)OCC(=O)[O-] 34a_100000212229_100020667443 [0,1,0,0,0,1|1,0,1]=4 554 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100000747473_100009814033 [0,1,0,0,0,1|2,0,0]=4 555 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100009814033_100000747473 [0,1,0,0,0,1|2,0,0]=4 556 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100009814033_100020667443 [0,1,0,0,0,1|1,0,1]=4 557 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100009814033 [0,1,0,0,0,1|1,0,1]=4 558 B9R0.7 CC(=O)CCN(C)C(=O)C 1458a_100011216537_200000210301 [0,1,0,0,0,1|2,0,0]=4 559 B9R0.7 CC(=O)COC(C)C(=O)N 34a_100000211253_100000702099 [0,1,0,0,0,1|2,0,0]=4 560 B9R0.7 CC(=O)COC(F)C(=O)N 34a_100000211253_100009813875 [0,1,0,0,0,1|2,0,0]=4 561 B9R0.7 CC(=O)COC(F)C(=O)[O-] 34a_100000211253_100020610796 [0,1,0,0,0,1|1,0,1]=4 562 B9R0.7 CC(=O)N(C)CCC(=O)N 11a_100000730477_100015343762 [0,1,0,0,0,1|2,0,0]=4 563 B9R0.7 CC(=O)N(C)CCC(=O)N 240690a_100000730477_100015343762 [0,1,0,0,0,1|2,0,0]=4 564 B9R0.7 CC(=O)N(C)CCC(=O)N 527a_100000730477_100103153847 [0,1,0,0,0,1|2,0,0]=4 565 B9R0.7 CC(=O)N(C)CCC(=O)[13CH3] 1458a_100011216537_200025704644 [0,1,0,0,0,1|2,0,0]=4 566 B9R0.7 CC(=O)SC[C@@H](C)C(=O)C 1458a_200015407212_200000210301 [0,1,0,0,0,1|2,0,0]=4 567 B9R0.7 CC(=O)SC[C@@H](C)C(=O)[13CH3] 1458a_200015407212_200025704644 [0,1,0,0,0,1|2,0,0]=4 568 B9R0.7 CC(NCC(=O)N)C(=O)N 2230a_100000711301_100000702099 [0,1,0,0,0,1|2,0,0]=4 569 B9R0.7 CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218427 [0,1,0,0,0,1|1,0,1]=4 570 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000702099_100000747473 [0,1,0,0,0,1|2,0,0]=4 571 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000747473_100000702099 [0,1,0,0,0,1|2,0,0]=4 572 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100000702099_100020667443 [0,1,0,0,0,1|1,0,1]=4 573 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100020667443_100000702099 [0,1,0,0,0,1|1,0,1]=4 574 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 2230a_100000119354_100000747473 [0,1,0,0,0,1|2,0,0]=4 575 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 34a_100000119354_100000187820 [0,1,0,0,0,1|2,0,0]=4 576 B9R0.7 C[C@@H](NCC(=O)[O-])C(=O)N 34a_100000119354_100020667443 [0,1,0,0,0,1|1,0,1]=4 577 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 34a_100000731257_100000187820 [0,1,0,0,0,1|2,0,0]=4 578 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 7a_100000731257_100000187820 [0,1,0,0,0,1|2,0,0]=4 579 B9R0.7 C[C@@H](OCC(=O)[O-])C(=O)N 34a_100000731257_100020667443 [0,1,0,0,0,1|1,0,1]=4 580 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,1,0,0,0,1|1,0,0]=3 581 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,1,0,0,0,1|0,0,1]=3 582 B9R0.7 C[C@H](NC[C@@H](C)O)C(=O)O 269956a_100000743915_100009817552 [0,1,0,0,0,1|1,0,1]=4 583 B9R0.7 C[C@H](NC[N+](=O)[O-])C(=O)O 269956a_100000743915_100000761209 [0,1,0,0,0,1|1,0,1]=4 584 B9R0.7 C[C@H](OCC(=O)N)C(=O)[O-] 7a_217856618621_100000187820 [0,1,0,0,0,1|1,0,1]=4 585 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100009813875_100020667443 [0,1,0,0,0,1|1,0,1]=4 586 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100020667443_100009813875 [0,1,0,0,0,1|1,0,1]=4 587 B9R0.7 NC(=O)CNC(F)C(=O)N 2230a_100000711301_100009813875 [0,1,0,0,0,1|2,0,0]=4 588 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100000747473_100009813875 [0,1,0,0,0,1|2,0,0]=4 589 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100009813875_100000747473 [0,1,0,0,0,1|2,0,0]=4 590 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100000747473_100020610796 [0,1,0,0,0,1|1,0,1]=4 591 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100020610796_100000747473 [0,1,0,0,0,1|1,0,1]=4 592 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020610796_100020667443 [0,1,0,0,0,1|0,0,2]=4 593 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020667443_100020610796 [0,1,0,0,0,1|0,0,2]=4 594 B9R0.53 C=C(C)CN(C)CC(=O)O 269956a_100000746989_100000748629 [0,1,0,0,0,1|2,0,0]=4 595 B9R0.53 C=C(F)CN(C)CC(=O)O 269956a_100000746989_100000042424 [0,1,0,0,0,1|2,0,0]=4 596 B9R0.53 CC(O)CN(C)CC(=O)O 269956a_100000746989_100011218427 [0,1,0,0,0,1|1,0,1]=4 597 B9R0.53 CN(CC(=O)N)CC(=O)N 2230a_100000232323_200000210301 [0,1,0,0,0,1|2,0,0]=4 598 B9R0.53 CN(CC(=O)N)CC(=O)N 2230a_100000739694_100000747473 [0,1,0,0,0,1|2,0,0]=4 599 B9R0.53 CN(CC(=O)N)CC(=O)O 269956a_100000746989_100000187820 [0,1,0,0,0,1|1,0,0]=3 600 B9R0.53 CN(CC(=O)O)C[N+](=O)[O-] 269956a_100000746989_100000761209 [0,1,0,0,0,1|1,0,1]=4 601 B9R0.53 CN(CC(=O)[O-])CC(=O)O 269956a_100000746989_100020667443 [0,1,0,0,0,1|0,0,1]=3 602 B9R0.53 C[C@@H](O)CN(C)CC(=O)O 269956a_100000746989_100009817552 [0,1,0,0,0,1|1,0,1]=4 603 B9R0.53 NC(=O)CC(=O)CC(=O)N 1458a_100134613110_100000187820 [0,1,0,0,0,1|2,0,0]=4 604 B9R0.53 NC(=O)CC(=O)CC(=O)[O-] 1458a_100134613110_100020667443 [0,1,0,0,0,1|1,0,1]=4 605 B9R0.53 [13CH3]N(CC(=O)N)CC(=O)N 2230a_100000232323_200025704644 [0,1,0,0,0,1|2,0,0]=4 606 B9R0.56 CC(C)(O)CNCC(=O)O 269956a_100016091260_100000764493 [0,1,0,0,0,1|1,0,1]=4 607 B9R0.56 NS(=O)(=O)CNCC(=O)O 269956a_100016091260_100000741382 [0,1,0,0,0,1|1,0,1]=4 608 B9R0.56 O=C(O)CNCS(=O)(=O)[O-] 269956a_100016091260_100009817235 [0,1,0,0,0,1|1,0,1]=4 609 B9R0.21 CS(=O)(=O)CCC(=O)CO 1458a_100000210174_100000731031 [0,2,0,0,0,0|1,0,1]=4 610 B9R0.21 O=C(CO)CCS(=O)(=O)[O-] 1458a_100000210174_100000762736 [0,2,0,0,0,0|1,0,1]=4 611 B9R0.23 CC(=O)OC(C)C(=O)CO 1458a_100000210174_100009818208 [0,2,0,0,0,0|2,0,0]=4 612 B9R0.23 CN(CC(=O)N)C(=O)CO 527a_100000739694_100000210174 [0,2,0,0,0,0|2,0,0]=4 613 B9R0.23 COC(=O)[C@@H](C)NC(=O)C 188690a_100000687819_100015343762 [0,2,0,0,0,0|2,0,0]=4 614 B9R0.24 CCC(=O)CCC(=O)NC 1458a_100011309844_100000210202 [0,2,0,0,0,0|2,0,0]=4 615 B9R0.24 CCC(=O)CCC(=O)OC 1458a_100000187943_100000210202 [0,2,0,0,0,0|1,0,0]=3 616 B9R0.24 CCC(=O)CNC(=O)OC 1458a_100000215747_100000210202 [0,2,0,0,0,0|2,0,0]=4 617 B9R0.24 CCC(=O)NCC(=O)OC 188690a_100000185156_100000210414 [0,2,0,0,0,0|2,0,0]=4 618 B9R0.24 CNC(=O)CCC(=O)CF 1458a_100011309844_100015361967 [0,2,0,0,0,0|2,0,0]=4 619 B9R0.24 CNC(=O)CCC(=O)NC 11a_106832991635_100011309844 [0,2,0,0,0,0|2,0,0]=4 620 B9R0.24 CNC(=O)CCC(=O)NC 1626a_100102657272_100011309844 [0,2,0,0,0,0|2,0,0]=4 621 B9R0.24 CNC(=O)CCC(=O)NC 240690a_100102657272_100011309844 [0,2,0,0,0,0|2,0,0]=4 622 B9R0.24 CNC(=O)CCC(=O)NC 527a_100102657272_100011309844 [0,2,0,0,0,0|2,0,0]=4 623 B9R0.24 CNC(=O)CCC(=O)OC 11a_106832991635_100000187943 [0,2,0,0,0,0|1,0,0]=3 624 B9R0.24 CNC(=O)CCC(=O)OC 1626a_100102657272_100000187943 [0,2,0,0,0,0|1,0,0]=3 625 B9R0.24 CNC(=O)CCC(=O)OC 240690a_100102657272_100000187943 [0,2,0,0,0,0|1,0,0]=3 626 B9R0.24 CNC(=O)CCC(=O)OC 527a_100102657272_100000187943 [0,2,0,0,0,0|1,0,0]=3 627 B9R0.24 CNC(=O)CNC(=O)CO 240690a_100000693194_100000210174 [0,2,0,0,0,0|2,0,0]=4 628 B9R0.24 CNC(=O)CNC(=O)CO 527a_100000693194_100000210174 [0,2,0,0,0,0|2,0,0]=4 629 B9R0.24 CNC(=O)CNC(=O)OC 11a_106832991635_100000215747 [0,2,0,0,0,0|2,0,0]=4 630 B9R0.24 CNC(=O)CNC(=O)OC 1626a_100102657272_100000215747 [0,2,0,0,0,0|2,0,0]=4 631 B9R0.24 CNC(=O)CNC(=O)OC 240690a_100102657272_100000215747 [0,2,0,0,0,0|2,0,0]=4 632 B9R0.24 CNC(=O)CNC(=O)OC 527a_100102657272_100000215747 [0,2,0,0,0,0|2,0,0]=4 633 B9R0.24 COC(=O)CCC(=O)CF 1458a_100000187943_100015361967 [0,2,0,0,0,0|1,0,0]=3 634 B9R0.24 COC(=O)CNC(=O)CO 188690a_100000185156_100000210174 [0,2,0,0,0,0|1,0,0]=3 635 B9R0.24 COC(=O)NCC(=O)CF 1458a_100000215747_100015361967 [0,2,0,0,0,0|2,0,0]=4 636 B9R0.42 CC(=O)C(=O)CC(=O)CO 1458a_100000210174_100011261029 [0,2,0,0,0,0|1,0,1]=4 637 B9R0.42 COC(=O)CC(C)C(=O)C 1458a_100000037256_200000210301 [0,2,0,0,0,0|1,0,0]=3 638 B9R0.42 COC(=O)CC(C)C(=O)[13CH3] 1458a_100000037256_200025704644 [0,2,0,0,0,0|1,0,0]=3 639 B9R0.42 COC(=O)CN(C)C(=O)C 11a_100000198492_100015343762 [0,2,0,0,0,0|2,0,0]=4 640 B9R0.42 COC(=O)CN(C)C(=O)C 1626a_100000198492_100015343762 [0,2,0,0,0,0|2,0,0]=4 641 B9R0.42 COC(=O)CN(C)C(=O)C 240690a_100000198492_100015343762 [0,2,0,0,0,0|2,0,0]=4 642 B9R0.42 COC(=O)CN(C)C(=O)C 527a_100000198492_100103153847 [0,2,0,0,0,0|2,0,0]=4 643 B9R0.42 C[C@@H](NC(=O)CO)C(=O)N 240690a_100000119354_100000210174 [0,2,0,0,0,0|2,0,0]=4 644 B9R0.42 C[C@@H](NC(=O)CO)C(=O)N 527a_100000119354_100000210174 [0,2,0,0,0,0|2,0,0]=4 645 B9R0.48 C#CCC(=O)CCC(=O)N 1458a_100011215257_100000184674 [0,2,0,0,0,0|2,0,0]=4 646 B9R0.48 C=C(C)CCC(=O)CCO 1458a_100011216618_100000730704 [0,2,0,0,0,0|2,0,0]=4 647 B9R0.48 C=C(C)CCC(=O)CCO 1458a_200000688413_100000211926 [0,2,0,0,0,0|2,0,0]=4 648 B9R0.48 C=C(C)CCC(=O)COC 1458a_100000210968_100000730704 [0,2,0,0,0,0|2,0,0]=4 649 B9R0.48 C=CCC(=O)CCC(=O)N 1458a_100011215257_100000210623 [0,2,0,0,0,0|2,0,0]=4 650 B9R0.48 CC(=O)NCC(=O)CCO 1458a_100000194580_100000211926 [0,2,0,0,0,0|2,0,0]=4 651 B9R0.48 CC(=O)OCC(=O)CCO 1458a_100000183556_100000211926 [0,2,0,0,0,0|2,0,0]=4 652 B9R0.48 CC(=O)SCC(=O)CCO 1458a_100000049016_100000211926 [0,2,0,0,0,0|2,0,0]=4 653 B9R0.48 CC(O)CCC(=O)CCO 1458a_100011216618_100012276601 [0,2,0,0,0,0|1,0,1]=4 654 B9R0.48 CCCC(=O)CCC(=O)N 1458a_100011215257_100000210303 [0,2,0,0,0,0|2,0,0]=4 655 B9R0.48 CCNC(=O)CCC(=O)C 1458a_100000199579_200000210301 [0,2,0,0,0,0|2,0,0]=4 656 B9R0.48 CCNC(=O)CCC(=O)N 240690a_100015525214_100011215257 [0,2,0,0,0,0|2,0,0]=4 657 B9R0.48 CCNC(=O)CCC(=O)N 527a_100015525214_100011215257 [0,2,0,0,0,0|2,0,0]=4 658 B9R0.48 CCNC(=O)CCC(=O)[13CH3] 1458a_100000199579_200025704644 [0,2,0,0,0,0|2,0,0]=4 659 B9R0.48 CCOC(=O)CCC(=O)C 1458a_100000183558_200000210301 [0,2,0,0,0,0|1,0,0]=3 660 B9R0.48 CCOC(=O)CCC(=O)[13CH3] 1458a_100000183558_200025704644 [0,2,0,0,0,0|1,0,0]=3 661 B9R0.48 CCOC(=O)CNC(=O)C 188690a_100000741813_100015343762 [0,2,0,0,0,0|2,0,0]=4 662 B9R0.48 CCOC(=O)NCC(=O)C 1458a_100000190774_200000210301 [0,2,0,0,0,0|2,0,0]=4 663 B9R0.48 CCOC(=O)NCC(=O)[13CH3] 1458a_100000190774_200025704644 [0,2,0,0,0,0|2,0,0]=4 664 B9R0.48 CNCC(=O)NCC(=O)O 269956a_100000183575_200000210301 [0,2,0,0,0,0|2,0,0]=4 665 B9R0.48 CNNC(=O)CCC(=O)N 22a_100016993582_100011215257 [0,2,0,0,0,0|2,0,0]=4 666 B9R0.48 COCC(=O)CCC(C)O 1458a_100000210968_100012276601 [0,2,0,0,0,0|1,0,1]=4 667 B9R0.48 COCC(=O)COC(=O)C 34a_100138415774_100000036994 [0,2,0,0,0,0|2,0,0]=4 668 B9R0.48 COCC(=O)NCC(=O)N 11a_100000711301_100000210968 [0,2,0,0,0,0|2,0,0]=4 669 B9R0.48 COCC(=O)NCC(=O)N 240690a_100000711301_100000210968 [0,2,0,0,0,0|2,0,0]=4 670 B9R0.48 COCC(=O)NCC(=O)N 527a_100000711301_100000210968 [0,2,0,0,0,0|2,0,0]=4 671 B9R0.48 N#CCC(=O)CCC(=O)N 1458a_100011215257_100011214920 [0,2,0,0,0,0|2,0,0]=4 672 B9R0.48 NC(=O)CCC(=O)CCF 1458a_100011215257_100011217306 [0,2,0,0,0,0|2,0,0]=4 673 B9R0.48 NC(=O)CCC(=O)CCO 1458a_100011215257_100000211926 [0,2,0,0,0,0|1,0,0]=3 674 B9R0.48 NC(=O)CNC(=O)CCO 240690a_100000711301_100011216618 [0,2,0,0,0,0|2,0,0]=4 675 B9R0.48 NC(=O)NCC(=O)CCO 1458a_100000184981_100000211926 [0,2,0,0,0,0|2,0,0]=4 676 B9R0.48 O=C(CCO)CC[N+](=O)[O-] 1458a_200000064761_100000211926 [0,2,0,0,0,0|1,0,1]=4 677 B9R0.48 [13CH3]NCC(=O)NCC(=O)O 269956a_100000183575_200025704644 [0,2,0,0,0,0|2,0,0]=4 678 B9R0.39 CN[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200000210301 [0,2,0,0,0,0|2,0,0]=4 679 B9R0.39 CN[C@@H](CS(=O)C)C(=O)O 269956a_100009817418_200000210301 [0,2,0,0,0,0|2,0,0]=4 680 B9R0.39 CS(=O)C[C@H](N[13CH3])C(=O)O 269956a_100009817418_200025704644 [0,2,0,0,0,0|2,0,0]=4 681 B9R0.39 [13CH3]N[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200025704644 [0,2,0,0,0,0|2,0,0]=4 682 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [1,0,0,1,0,0|1,0,1]=4 683 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [1,0,0,1,0,0|1,0,1]=4 684 B7R1.20 CC(=O)CC1CO1 1458a_100000070787_100011216344 [1,0,0,1,0,0|1,0,1]=4 685 B7R1.20 CC(=O)C[C@@H]1CO1 1458a_100000070787_100000745022 [1,0,0,1,0,0|1,0,1]=4 686 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [0,0,0,1,0,1|2,0,0]=4 687 B9R1.35 CC(=O)C1CNC(=O)C1 1458a_100000747279_200000210301 [0,0,0,1,0,1|2,0,0]=4 688 B9R1.35 CC(=O)C1CNC(=O)N1 1458a_100000033324_200000210301 [0,0,0,1,0,1|2,0,0]=4 689 B9R1.35 CC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200000210301 [0,0,0,1,0,1|1,0,0]=3 690 B9R1.35 CC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200000210301 [0,0,0,1,0,1|2,0,0]=4 691 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [0,0,0,1,0,1|2,0,0]=4 692 B9R1.35 [13CH3]C(=O)C1CNC(=O)C1 1458a_100000747279_200025704644 [0,0,0,1,0,1|2,0,0]=4 693 B9R1.35 [13CH3]C(=O)C1CNC(=O)N1 1458a_100000033324_200025704644 [0,0,0,1,0,1|2,0,0]=4 694 B9R1.35 [13CH3]C(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200025704644 [0,0,0,1,0,1|1,0,0]=3 695 B9R1.35 [13CH3]C(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200025704644 [0,0,0,1,0,1|2,0,0]=4 696 B9R1.53 CC(=O)CC1CC(=O)C1 1458a_100000070787_100009874392 [0,0,0,1,0,1|2,0,0]=4 697 B9R1.85 O=C(O)CNCC1CO1 269956a_100016091260_102125554688 [0,0,0,1,0,1|1,0,1]=4 698 B9R1.85 O=C(O)CNC[C@@H]1CO1 269956a_100016091260_100000745022 [0,0,0,1,0,1|1,0,1]=4 699 B9R1.80 O=C(CO)CCC1CO1 1458a_100000210174_100000732470 [0,1,0,1,0,0|1,0,1]=4 700 B9R1.82 CCC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_100000210202 [0,1,0,1,0,0|2,0,0]=4 701 B9R1.82 CNC(=O)[C@@H]1CC(=O)N1 527a_100102657272_100016090685 [0,1,0,1,0,0|2,0,0]=4 702 B9R1.82 O=C1C[C@H](N1)C(=O)CF 1458a_100016090685_100015361967 [0,1,0,1,0,0|2,0,0]=4 703 B9R0.55 C=C(C)CCNCC(=O)O 269956a_100016091260_100000730704 [0,0,0,0,0,2|2,0,0]=4 704 B9R0.55 C=C(C)CNOCC(=O)O 269956a_100000106656_100000748629 [0,0,0,0,0,2|2,0,0]=4 705 B9R0.55 C=C(F)CNOCC(=O)O 269956a_100000106656_100000042424 [0,0,0,0,0,2|2,0,0]=4 706 B9R0.55 CC(=CCNCC(=O)O)C 269956a_100016091260_100000761012 [0,0,0,0,0,2|2,0,0]=4 707 B9R0.55 CC(=O)CCCCC(=O)C 1458a_100000070787_100000735457 [0,0,0,0,0,2|2,0,0]=4 708 B9R0.55 CC(=O)CCCNC(=O)C 1458a_100000194741_200000210301 [0,0,0,0,0,2|2,0,0]=4 709 B9R0.55 CC(=O)CCCOC(=O)C 1458a_100000070787_100000042594 [0,0,0,0,0,2|2,0,0]=4 710 B9R0.55 CC(=O)CCCSC(=O)C 1458a_100000070787_100000038929 [0,0,0,0,0,2|2,0,0]=4 711 B9R0.55 CC(=O)CCNCC(=O)O 269956a_100016091260_100000053229 [0,0,0,0,0,2|1,0,0]=3 712 B9R0.55 CC(=O)CCOCC(=O)N 1458a_100000070787_100000076697 [0,0,0,0,0,2|2,0,0]=4 713 B9R0.55 CC(=O)CCOCC(=O)N 34a_100000759926_100000187820 [0,0,0,0,0,2|2,0,0]=4 714 B9R0.55 CC(=O)CCOCC(=O)N 7a_100000759926_100000187820 [0,0,0,0,0,2|2,0,0]=4 715 B9R0.55 CC(=O)CCOCC(=O)[O-] 34a_100000759926_100020667443 [0,0,0,0,0,2|1,0,1]=4 716 B9R0.55 CC(=O)CCSCC(=O)N 1458a_100000148550_200000210301 [0,0,0,0,0,2|2,0,0]=4 717 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000053229_100000747473 [0,0,0,0,0,2|2,0,0]=4 718 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000747473_100000053229 [0,0,0,0,0,2|2,0,0]=4 719 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100000053229_100020667443 [0,0,0,0,0,2|1,0,1]=4 720 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100020667443_100000053229 [0,0,0,0,0,2|1,0,1]=4 721 B9R0.55 CC(=O)COCCC(=O)N 34a_100000211253_100000731001 [0,0,0,0,0,2|2,0,0]=4 722 B9R0.55 CC(=O)COCOC(=O)C 34a_100000211253_100009813279 [0,0,0,0,0,2|2,0,0]=4 723 B9R0.55 CC(=O)NCCCC(=O)N 240690a_100000739312_100015343762 [0,0,0,0,0,2|2,0,0]=4 724 B9R0.55 CC(=O)NCCCC(=O)N 527a_100000739312_100103153847 [0,0,0,0,0,2|2,0,0]=4 725 B9R0.55 CC(=O)NCCCC(=O)[13CH3] 1458a_100000194741_200025704644 [0,0,0,0,0,2|2,0,0]=4 726 B9R0.55 CC(=O)NCCNC(=O)C 240690a_100000209853_100015343762 [0,0,0,0,0,2|2,0,0]=4 727 B9R0.55 CC(=O)NCCNC(=O)C 527a_100000209853_100103153847 [0,0,0,0,0,2|2,0,0]=4 728 B9R0.55 CC(=O)NCCNC(=O)N 240690a_100020590234_100015343762 [0,0,0,0,0,2|2,0,0]=4 729 B9R0.55 CC(=O)NCCNC(=O)N 527a_100020590234_100103153847 [0,0,0,0,0,2|2,0,0]=4 730 B9R0.55 CC(=O)NCCOC(=O)C 11a_100000724843_100015343762 [0,0,0,0,0,2|2,0,0]=4 731 B9R0.55 CC(=O)NCCOC(=O)C 240690a_100000724843_100015343762 [0,0,0,0,0,2|2,0,0]=4 732 B9R0.55 CC(=O)NCCOC(=O)C 527a_100000724843_100103153847 [0,0,0,0,0,2|2,0,0]=4 733 B9R0.55 CC(=O)NCCSC(=O)C 11a_100020647217_100015343762 [0,0,0,0,0,2|2,0,0]=4 734 B9R0.55 CC(=O)NCCSC(=O)C 240690a_100020647217_100015343762 [0,0,0,0,0,2|2,0,0]=4 735 B9R0.55 CC(=O)NCCSC(=O)C 527a_100020647217_100103153847 [0,0,0,0,0,2|2,0,0]=4 736 B9R0.55 CC(=O)OCNCC(=O)O 269956a_100016091260_100000076356 [0,0,0,0,0,2|1,0,0]=3 737 B9R0.55 CC(=O)OCSCC(=O)N 62a_100000076356_100000747473 [0,0,0,0,0,2|2,0,0]=4 738 B9R0.55 CC(=O)OCSCC(=O)N 62a_100000747473_100000076356 [0,0,0,0,0,2|2,0,0]=4 739 B9R0.55 CC(=O)OCSCC(=O)[O-] 62a_100000076356_100020667443 [0,0,0,0,0,2|1,0,1]=4 740 B9R0.55 CC(=O)OCSCC(=O)[O-] 62a_100020667443_100000076356 [0,0,0,0,0,2|1,0,1]=4 741 B9R0.55 CC(O)CCNCC(=O)O 269956a_100016091260_100012276601 [0,0,0,0,0,2|1,0,1]=4 742 B9R0.55 CC(O)CNOCC(=O)O 269956a_100000106656_100011218427 [0,0,0,0,0,2|1,0,1]=4 743 B9R0.55 C[C@@H](O)CNOCC(=O)O 269956a_100000106656_100009817552 [0,0,0,0,0,2|1,0,1]=4 744 B9R0.55 NC(=O)CCNCC(=O)N 2230a_100000711301_100000744528 [0,0,0,0,0,2|2,0,0]=4 745 B9R0.55 NC(=O)CCNCC(=O)O 269956a_100016091260_100000744528 [0,0,0,0,0,2|1,0,0]=3 746 B9R0.55 NC(=O)CCOCC(=O)N 34a_100000757172_100000187820 [0,0,0,0,0,2|2,0,0]=4 747 B9R0.55 NC(=O)CCOCC(=O)N 7a_100000757172_100000187820 [0,0,0,0,0,2|2,0,0]=4 748 B9R0.55 NC(=O)CCOCC(=O)[O-] 34a_100000757172_100020667443 [0,0,0,0,0,2|1,0,1]=4 749 B9R0.55 NC(=O)CCSCC(=O)N 62a_100000744528_100000747473 [0,0,0,0,0,2|2,0,0]=4 750 B9R0.55 NC(=O)CCSCC(=O)N 62a_100000747473_100000744528 [0,0,0,0,0,2|2,0,0]=4 751 B9R0.55 NC(=O)CCSCC(=O)[O-] 62a_100000744528_100020667443 [0,0,0,0,0,2|1,0,1]=4 752 B9R0.55 NC(=O)CCSCC(=O)[O-] 62a_100020667443_100000744528 [0,0,0,0,0,2|1,0,1]=4 753 B9R0.55 NC(=O)CNOCC(=O)O 269956a_100000106656_100000187820 [0,0,0,0,0,2|1,0,0]=3 754 B9R0.55 O=C(O)CONC[N+](=O)[O-] 269956a_100000106656_100000761209 [0,0,0,0,0,2|1,0,1]=4 755 B9R0.55 O=C([O-])CNOCC(=O)O 269956a_100000106656_100020667443 [0,0,0,0,0,2|0,0,1]=3 756 B9R0.55 [13CH3]C(=O)CCSCC(=O)N 1458a_100000148550_200025704644 [0,0,0,0,0,2|2,0,0]=4