0 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.2 CC(=O)N[C@H](C)CF 11a_100102880703_100015343762 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.2 CC(=O)N[C@H](C)CF 1626a_100102880703_100015343762 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.2 CC(=O)N[C@H](C)CF 240690a_100102880703_100015343762 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.2 CC(=O)N[C@H](C)CF 527a_100102880703_100103153847 [0,0,0,0,0,0|4,0,0]=4 7 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,0,0,0,0,0|2,0,2]=4 12 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,0,0,0,0,0|1,0,3]=4 13 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [0,0,0,0,0,0|3,0,0]=3 15 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.2 CCC(C)NC(=O)C 11a_100000209981_100015343762 [0,0,0,0,0,0|4,0,0]=4 17 B7R0.2 CCC(C)NC(=O)C 1626a_100000209981_100015343762 [0,0,0,0,0,0|4,0,0]=4 18 B7R0.2 CCC(C)NC(=O)C 240690a_100000209981_100015343762 [0,0,0,0,0,0|4,0,0]=4 19 B7R0.2 CCC(C)NC(=O)C 527a_100000209981_100103153847 [0,0,0,0,0,0|4,0,0]=4 20 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,0,0,0,0,0|2,0,0]=2 21 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,0,0,0,0,0|2,0,0]=2 22 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.2 CCC(O)CN(C)C 2230a_100102631434_100011218378 [0,0,0,0,0,0|4,0,0]=4 24 B7R0.2 CCC(O)CN(C)C 269982a_100102631434_100011218378 [0,0,0,0,0,0|4,0,0]=4 25 B7R0.2 CCN(C)CC(=O)C 1458a_100116209913_200000210301 [0,0,0,0,0,0|4,0,0]=4 26 B7R0.2 CCN(C)CC(=O)N 2230a_100000225621_100000747473 [0,0,0,0,0,0|4,0,0]=4 27 B7R0.2 CCN(C)CC(=O)N 2230a_100000739694_100000210202 [0,0,0,0,0,0|4,0,0]=4 28 B7R0.2 CCN(C)CC(=O)N 269982a_100000225621_100000187820 [0,0,0,0,0,0|4,0,0]=4 29 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,0,0,0,0,0|3,0,0]=3 30 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,0,0,0,0,0|3,0,0]=3 31 B7R0.2 CCN(C)CC(=O)[13CH3] 1458a_100116209913_200025704644 [0,0,0,0,0,0|4,0,0]=4 32 B7R0.2 CCN(C)CC(=O)[O-] 269982a_100000225621_100020667443 [0,0,0,0,0,0|3,0,1]=4 33 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,0,0,0,0,0|3,0,0]=3 34 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [0,0,0,0,0,0|3,0,0]=3 35 B7R0.2 CN(C)CC(O)CO 2230a_100011216503_200000210301 [0,0,0,0,0,0|4,0,0]=4 36 B7R0.2 CN(C)CC(O)CO 2230a_100102631434_100011219619 [0,0,0,0,0,0|4,0,0]=4 37 B7R0.2 CN(C)CC(O)CO 269982a_100011216503_200000210301 [0,0,0,0,0,0|4,0,0]=4 38 B7R0.2 CN(C)C[C@@H](O)CF 2230a_100102631434_100015614560 [0,0,0,0,0,0|4,0,0]=4 39 B7R0.2 CN(C)C[C@@H](O)CO 2230a_100102631434_100009815848 [0,0,0,0,0,0|4,0,0]=4 40 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,0,0,0,0,0|3,0,0]=3 41 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,0,0,0,0,0|3,0,1]=4 42 B7R0.2 CN([13CH3])CC(O)CO 2230a_100011216503_200025704644 [0,0,0,0,0,0|4,0,0]=4 43 B7R0.2 CN([13CH3])CC(O)CO 269982a_100011216503_200025704644 [0,0,0,0,0,0|4,0,0]=4 44 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [0,0,0,0,0,0|2,0,2]=4 45 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,0,0,0,0,0|2,0,2]=4 46 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,0,0,0,0,0|1,0,3]=4 47 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,0,0,0,0,0|3,0,1]=4 48 B6R0.1 CC(CN)CO[13CH3] 34a_100000744482_200025704644 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.1 CCC(O)CNC 2230a_100011218483_200000210301 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.1 CCC(O)CNC 2230a_106832991635_100011218378 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.1 CCC(O)CNC 34a_100102657272_100011218378 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.1 CCC(O)CNC 7a_106832991635_100011218378 [1,0,0,0,0,0|3,0,0]=4 53 B6R0.1 CCC(O)CN[13CH3] 2230a_100011218483_200025704644 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.1 CCC(O)COC 34a_100138415774_100011218378 [1,0,0,0,0,0|3,0,0]=4 55 B6R0.1 CCC(O)CSC 62a_100011218378_200000210301 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.1 CCC(O)CSC 62a_200000210301_100011218378 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.1 CCC(O)CS[13CH3] 62a_100011218378_200025704644 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.1 CCC(O)CS[13CH3] 62a_200025704644_100011218378 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.1 CCN(C)CC=O 2230a_100000225621_200015260668 [1,0,0,0,0,0|3,0,0]=4 60 B6R0.1 CCN(C)CC=O 269982a_100000225621_200015260668 [1,0,0,0,0,0|3,0,0]=4 61 B6R0.1 CNCC(O)CO 2230a_106832991635_100011219619 [1,0,0,0,0,0|3,0,0]=4 62 B6R0.1 CNCC(O)CO 34a_100102657272_100011219619 [1,0,0,0,0,0|3,0,0]=4 63 B6R0.1 CNCC(O)CO 7a_106832991635_100011219619 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.1 CNC[C@@H](O)CF 2230a_106832991635_100015614560 [1,0,0,0,0,0|3,0,0]=4 65 B6R0.1 CNC[C@@H](O)CF 34a_100102657272_100015614560 [1,0,0,0,0,0|3,0,0]=4 66 B6R0.1 CNC[C@@H](O)CF 7a_106832991635_100015614560 [1,0,0,0,0,0|3,0,0]=4 67 B6R0.1 CNC[C@@H](O)CO 2230a_106832991635_100009815848 [1,0,0,0,0,0|3,0,0]=4 68 B6R0.1 CNC[C@@H](O)CO 34a_100102657272_100009815848 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.1 CNC[C@@H](O)CO 7a_106832991635_100009815848 [1,0,0,0,0,0|3,0,0]=4 70 B6R0.1 CNC[C@H](O)CO 2230a_100020644852_200000210301 [1,0,0,0,0,0|3,0,0]=4 71 B6R0.1 COCC(C)CN 34a_100000744482_200000210301 [1,0,0,0,0,0|3,0,0]=4 72 B6R0.1 COCC(O)CO 34a_100138415774_100011219619 [1,0,0,0,0,0|3,0,0]=4 73 B6R0.1 COC[C@@H](O)CF 34a_100138415774_100015614560 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.1 COC[C@@H](O)CO 34a_100138415774_100009815848 [1,0,0,0,0,0|3,0,0]=4 75 B6R0.1 COC[C@H](F)CN 34a_100015665980_200000210301 [1,0,0,0,0,0|3,0,0]=4 76 B6R0.1 CSCC(O)CO 62a_100011219619_200000210301 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.1 CSCC(O)CO 62a_200000210301_100011219619 [1,0,0,0,0,0|3,0,0]=4 78 B6R0.1 CSC[C@@H](O)CF 62a_100015614560_200000210301 [1,0,0,0,0,0|3,0,0]=4 79 B6R0.1 CSC[C@@H](O)CF 62a_200000210301_100015614560 [1,0,0,0,0,0|3,0,0]=4 80 B6R0.1 CSC[C@@H](O)CO 62a_100009815848_200000210301 [1,0,0,0,0,0|3,0,0]=4 81 B6R0.1 CSC[C@@H](O)CO 62a_200000210301_100009815848 [1,0,0,0,0,0|3,0,0]=4 82 B6R0.1 [13CH3]NC[C@H](O)CO 2230a_100020644852_200025704644 [1,0,0,0,0,0|3,0,0]=4 83 B6R0.1 [13CH3]OC[C@H](F)CN 34a_100015665980_200025704644 [1,0,0,0,0,0|3,0,0]=4 84 B6R0.1 [13CH3]SCC(O)CO 62a_100011219619_200025704644 [1,0,0,0,0,0|3,0,0]=4 85 B6R0.1 [13CH3]SCC(O)CO 62a_200025704644_100011219619 [1,0,0,0,0,0|3,0,0]=4 86 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_100015614560_200025704644 [1,0,0,0,0,0|3,0,0]=4 87 B6R0.1 [13CH3]SC[C@@H](O)CF 62a_200025704644_100015614560 [1,0,0,0,0,0|3,0,0]=4 88 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_100009815848_200025704644 [1,0,0,0,0,0|3,0,0]=4 89 B6R0.1 [13CH3]SC[C@@H](O)CO 62a_200025704644_100009815848 [1,0,0,0,0,0|3,0,0]=4 90 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [1,0,0,0,0,0|2,0,1]=4 91 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [1,0,0,0,0,0|1,0,2]=4 92 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [1,0,0,0,0,0|1,0,2]=4 93 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [1,0,0,0,0,0|0,0,3]=4 94 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [1,0,0,0,0,0|2,0,0]=3 95 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [1,0,0,0,0,0|2,0,0]=3 96 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [1,0,0,0,0,0|1,0,0]=2 97 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [1,0,0,0,0,0|3,0,0]=4 98 B6R0.2 CC(=O)CN(C)C 1458a_100000750896_200000210301 [1,0,0,0,0,0|3,0,0]=4 99 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [1,0,0,0,0,0|1,0,0]=2 100 B6R0.2 CC(=O)C[S+](C)C 1458a_200159257847_200000210301 [1,0,0,0,0,0|3,0,0]=4 101 B6R0.2 CC(=O)NC(C)C 11a_100138425928_100015343762 [1,0,0,0,0,0|3,0,0]=4 102 B6R0.2 CC(=O)NC(C)C 1626a_100138425928_100015343762 [1,0,0,0,0,0|3,0,0]=4 103 B6R0.2 CC(=O)NC(C)C 240690a_100138425928_100015343762 [1,0,0,0,0,0|3,0,0]=4 104 B6R0.2 CC(=O)NC(C)C 527a_100138425928_100103153847 [1,0,0,0,0,0|3,0,0]=4 105 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [1,0,0,0,0,0|2,0,0]=3 106 B6R0.2 CC(O)CN(C)C 2230a_100000227577_200000210301 [1,0,0,0,0,0|3,0,0]=4 107 B6R0.2 CC(O)CN(C)C 2230a_100102631434_100011218427 [1,0,0,0,0,0|3,0,0]=4 108 B6R0.2 CC(O)CN(C)C 269982a_100000227577_200000210301 [1,0,0,0,0,0|3,0,0]=4 109 B6R0.2 CC(O)CN(C)C 269982a_100102631434_100011218427 [1,0,0,0,0,0|3,0,0]=4 110 B6R0.2 CC(O)CN(C)[13CH3] 2230a_100000227577_200025704644 [1,0,0,0,0,0|3,0,0]=4 111 B6R0.2 CC(O)CN(C)[13CH3] 269982a_100000227577_200025704644 [1,0,0,0,0,0|3,0,0]=4 112 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [1,0,0,0,0,0|3,0,0]=4 113 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [1,0,0,0,0,0|3,0,0]=4 114 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [1,0,0,0,0,0|3,0,0]=4 115 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [1,0,0,0,0,0|2,0,0]=3 116 B6R0.2 CN(C)CC(=O)[13CH3] 1458a_100000750896_200025704644 [1,0,0,0,0,0|3,0,0]=4 117 B6R0.2 CN(C)CC(=O)[O-] 269982a_100102631434_100020667443 [1,0,0,0,0,0|2,0,1]=4 118 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [1,0,0,0,0,0|3,0,0]=4 119 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [1,0,0,0,0,0|2,0,0]=3 120 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [1,0,0,0,0,0|1,0,0]=2 121 B6R0.2 C[C@@H](O)CN(C)C 2230a_100102631434_100009817552 [1,0,0,0,0,0|3,0,0]=4 122 B6R0.2 C[C@@H](O)CN(C)C 269982a_100102631434_100009817552 [1,0,0,0,0,0|3,0,0]=4 123 B6R0.2 C[S+](C)CC(=O)[13CH3] 1458a_200159257847_200025704644 [1,0,0,0,0,0|3,0,0]=4 124 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [1,0,0,0,0,0|1,0,2]=4 125 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [1,0,0,0,0,0|2,0,1]=4 126 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [1,0,0,0,0,0|2,0,1]=4 127 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [1,0,0,0,0,0|2,0,1]=4 128 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [1,0,0,0,0,0|2,0,1]=4 129 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [1,0,0,0,0,0|2,0,1]=4 130 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [1,0,0,0,0,0|2,0,1]=4 131 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [1,0,0,0,0,0|1,0,2]=4 132 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [1,0,0,0,0,0|1,0,2]=4 133 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [1,0,0,0,0,0|2,0,0]=3 134 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [1,0,0,0,0,0|2,0,0]=3 135 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [1,0,0,0,0,0|3,0,0]=4 136 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [1,0,0,0,0,0|3,0,0]=4 137 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [1,0,0,0,0,0|3,0,0]=4 138 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [1,0,0,0,0,0|3,0,0]=4 139 B6R0.4 CC(=O)COCF 34a_100000211253_100015361967 [1,0,0,0,0,0|3,0,0]=4 140 B6R0.4 CC(=O)NCCF 11a_100000724931_100015343762 [1,0,0,0,0,0|3,0,0]=4 141 B6R0.4 CC(=O)NCCF 1626a_100000724931_100015343762 [1,0,0,0,0,0|3,0,0]=4 142 B6R0.4 CC(=O)NCCF 240690a_100000724931_100015343762 [1,0,0,0,0,0|3,0,0]=4 143 B6R0.4 CC(=O)NCCF 527a_100000724931_100103153847 [1,0,0,0,0,0|3,0,0]=4 144 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [1,0,0,0,0,0|3,0,0]=4 145 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [1,0,0,0,0,0|3,0,0]=4 146 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [1,0,0,0,0,0|2,0,0]=3 147 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [1,0,0,0,0,0|2,0,0]=3 148 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [1,0,0,0,0,0|2,0,0]=3 149 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [1,0,0,0,0,0|3,0,0]=4 150 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [1,0,0,0,0,0|3,0,0]=4 151 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [1,0,0,0,0,0|3,0,0]=4 152 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [1,0,0,0,0,0|3,0,0]=4 153 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [1,0,0,0,0,0|3,0,0]=4 154 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [1,0,0,0,0,0|3,0,0]=4 155 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,0,0,0,0,0|2,0,0]=3 156 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [1,0,0,0,0,0|3,0,0]=4 157 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [1,0,0,0,0,0|3,0,0]=4 158 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [1,0,0,0,0,0|3,0,0]=4 159 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [1,0,0,0,0,0|3,0,0]=4 160 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [1,0,0,0,0,0|2,0,1]=4 161 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [1,0,0,0,0,0|3,0,0]=4 162 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [1,0,0,0,0,0|3,0,0]=4 163 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [1,0,0,0,0,0|3,0,0]=4 164 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [1,0,0,0,0,0|3,0,0]=4 165 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [1,0,0,0,0,0|2,0,1]=4 166 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [1,0,0,0,0,0|2,0,1]=4 167 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [1,0,0,0,0,0|3,0,0]=4 168 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [1,0,0,0,0,0|3,0,0]=4 169 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [1,0,0,0,0,0|3,0,0]=4 170 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [1,0,0,0,0,0|3,0,0]=4 171 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [1,0,0,0,0,0|3,0,0]=4 172 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [1,0,0,0,0,0|3,0,0]=4 173 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [1,0,0,0,0,0|3,0,0]=4 174 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [1,0,0,0,0,0|3,0,0]=4 175 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [1,0,0,0,0,0|3,0,0]=4 176 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [1,0,0,0,0,0|3,0,0]=4 177 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [1,0,0,0,0,0|3,0,0]=4 178 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [1,0,0,0,0,0|3,0,0]=4 179 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [1,0,0,0,0,0|3,0,0]=4 180 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [1,0,0,0,0,0|3,0,0]=4 181 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [1,0,0,0,0,0|3,0,0]=4 182 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [1,0,0,0,0,0|3,0,0]=4 183 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [1,0,0,0,0,0|3,0,0]=4 184 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [1,0,0,0,0,0|3,0,0]=4 185 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [1,0,0,0,0,0|3,0,0]=4 186 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [1,0,0,0,0,0|3,0,0]=4 187 B6R0.4 NC(=O)CSCF 62a_100000747473_100015361967 [1,0,0,0,0,0|3,0,0]=4 188 B6R0.4 NC(=O)CSCF 62a_100015361967_100000747473 [1,0,0,0,0,0|3,0,0]=4 189 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,0,0,0,0,0|2,0,0]=3 190 B6R0.4 O=C([O-])CSCF 62a_100015361967_100020667443 [1,0,0,0,0,0|2,0,1]=4 191 B6R0.4 O=C([O-])CSCF 62a_100020667443_100015361967 [1,0,0,0,0,0|2,0,1]=4 192 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [1,0,0,0,0,0|1,0,2]=4 193 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [1,0,0,0,0,0|3,0,0]=4 194 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [1,0,0,0,0,0|3,0,0]=4 195 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [1,0,0,0,0,0|3,0,0]=4 196 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [1,0,0,0,0,0|3,0,0]=4 197 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [1,0,0,0,0,0|3,0,0]=4 198 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200000210301 [0,1,0,0,0,0|2,0,0]=3 199 B8R0.2 CC(C(=O)O)N(C)CF 269956a_100000749554_100015361967 [0,1,0,0,0,0|3,0,0]=4 200 B8R0.2 CCN(C)C(C)C(=O)O 269956a_100000749554_100000210202 [0,1,0,0,0,0|3,0,0]=4 201 B8R0.2 [13CH3]C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200025704644 [0,1,0,0,0,0|2,0,0]=3 202 B8R0.5 C#CCN(C)CC(=O)O 269956a_100000746989_100000184674 [0,1,0,0,0,0|3,0,0]=4 203 B8R0.5 C#CCN(C)CC(=O)O 269956a_100011236498_200000210301 [0,1,0,0,0,0|3,0,0]=4 204 B8R0.5 C#CCN([13CH3])CC(=O)O 269956a_100011236498_200025704644 [0,1,0,0,0,0|3,0,0]=4 205 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [0,1,0,0,0,0|3,0,0]=4 206 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [0,1,0,0,0,0|3,0,0]=4 207 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [0,1,0,0,0,0|3,0,0]=4 208 B8R0.5 CCCC(C)CC(=O)C 1458a_100000070787_100011216630 [0,1,0,0,0,0|3,0,0]=4 209 B8R0.5 CCCC(C)CC(=O)C 1458a_100000748435_200000210301 [0,1,0,0,0,0|3,0,0]=4 210 B8R0.5 CCCC(C)CC(=O)[13CH3] 1458a_100000748435_200025704644 [0,1,0,0,0,0|3,0,0]=4 211 B8R0.5 CCCN(C)CC(=O)O 269956a_100000746989_100000210207 [0,1,0,0,0,0|3,0,0]=4 212 B8R0.5 CCSC(C)CC(=O)C 1458a_200011311441_200000210301 [0,1,0,0,0,0|3,0,0]=4 213 B8R0.5 CCSC(C)CC(=O)[13CH3] 1458a_200011311441_200025704644 [0,1,0,0,0,0|3,0,0]=4 214 B8R0.5 CN(CC#N)CC(=O)O 269956a_100000746989_100011215382 [0,1,0,0,0,0|2,0,1]=4 215 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [0,1,0,0,0,0|3,0,0]=4 216 B8R0.5 CN(CCF)CC(=O)O 269956a_100000746989_100011217306 [0,1,0,0,0,0|3,0,0]=4 217 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [0,1,0,0,0,0|3,0,0]=4 218 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [0,1,0,0,0,0|3,0,0]=4 219 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [0,1,0,0,0,0|0,0,0]=1 220 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [0,1,0,0,0,0|3,0,0]=4 221 B8R0.5 CSCN(C)CC(=O)O 269956a_100000746989_100011218213 [0,1,0,0,0,0|3,0,0]=4 222 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [0,1,0,0,0,0|3,0,0]=4 223 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [0,1,0,0,0,0|0,0,0]=1 224 B8R0.16 CC(=O)NC(CO)CO 240690a_100000759517_100015343762 [0,1,0,0,0,0|3,0,0]=4 225 B8R0.16 CC(=O)NC(CO)CO 527a_100000759517_100103153847 [0,1,0,0,0,0|3,0,0]=4 226 B8R0.16 CCC(CC)CC(=O)C 1458a_100000070787_100011215472 [0,1,0,0,0,0|3,0,0]=4 227 B8R0.16 CCN(CC)CC(=O)O 269956a_100000746405_100000210202 [0,1,0,0,0,0|3,0,0]=4 228 B8R0.16 CCN(CF)CC(=O)O 269956a_100000746405_100015361967 [0,1,0,0,0,0|3,0,0]=4 229 B8R0.16 CCN(CO)CC(=O)[O-] 269956a_100016989150_100000210202 [0,1,0,0,0,0|2,0,1]=4 230 B8R0.16 CC[C@@H](CO)NC(=O)C 240690a_100000709445_100015343762 [0,1,0,0,0,0|3,0,0]=4 231 B8R0.16 CC[C@@H](CO)NC(=O)C 527a_100000709445_100103153847 [0,1,0,0,0,0|3,0,0]=4 232 B8R0.16 CC[C@H](CC(=O)O)NC 269956a_100016995926_200000210301 [0,1,0,0,0,0|2,0,0]=3 233 B8R0.16 CC[C@H](CC(=O)O)N[13CH3] 269956a_100016995926_200025704644 [0,1,0,0,0,0|2,0,0]=3 234 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,1,0,0,0,0|2,0,0]=3 235 B8R0.16 COC(CC(=O)C)OC 1458a_100000070787_100000751394 [0,1,0,0,0,0|3,0,0]=4 236 B8R0.16 COC(CC(=O)C)OC 1458a_100000082724_200000210301 [0,1,0,0,0,0|3,0,0]=4 237 B8R0.16 COC(CC(=O)[13CH3])OC 1458a_100000082724_200025704644 [0,1,0,0,0,0|3,0,0]=4 238 B8R0.16 O=C([O-])CN(CO)CF 269956a_100016989150_100015361967 [0,1,0,0,0,0|2,0,1]=4 239 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,1,0,0,0,0|2,0,0]=3 240 B8R0.19 C#CC(=O)CC(C)CC 1458a_100000211873_100000748023 [0,1,0,0,0,0|3,0,0]=4 241 B8R0.19 C#CC(=O)CC(O)CC 1458a_100000211873_100011218378 [0,1,0,0,0,0|2,0,0]=3 242 B8R0.19 C#CC(=O)C[C@@H](C)CC 1458a_100000211873_100009816398 [0,1,0,0,0,0|3,0,0]=4 243 B8R0.19 C#CC(=O)C[C@@H](C)CO 1458a_100000211873_100000059175 [0,1,0,0,0,0|3,0,0]=4 244 B8R0.19 C=CC(=O)CC(C)CC 1458a_100000185746_100000748023 [0,1,0,0,0,0|3,0,0]=4 245 B8R0.19 C=CC(=O)CC(O)CC 1458a_100000185746_100011218378 [0,1,0,0,0,0|2,0,0]=3 246 B8R0.19 C=CC(=O)C[C@@H](C)CC 1458a_100000185746_100009816398 [0,1,0,0,0,0|3,0,0]=4 247 B8R0.19 C=CC(=O)C[C@@H](C)CO 1458a_100000185746_100000059175 [0,1,0,0,0,0|3,0,0]=4 248 B8R0.19 CCC(=O)CC(=O)CO 1458a_100000210174_100000747405 [0,1,0,0,0,0|1,0,2]=4 249 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000210414_100000747449 [0,1,0,0,0,0|1,0,2]=4 250 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000211351_100000210202 [0,1,0,0,0,0|1,0,2]=4 251 B8R0.19 CCC(=O)CC(C)CC 1458a_100000210414_100000748023 [0,1,0,0,0,0|3,0,0]=4 252 B8R0.19 CCC(=O)CC(C)CC 1458a_100000708755_100000210202 [0,1,0,0,0,0|3,0,0]=4 253 B8R0.19 CCC(=O)CC(O)CC 1458a_100000210414_100011218378 [0,1,0,0,0,0|2,0,0]=3 254 B8R0.19 CCC(=O)CC(O)CC 1458a_100011667805_100000210202 [0,1,0,0,0,0|2,0,0]=3 255 B8R0.19 CCC(=O)C[C@@H](C)CC 1458a_100000210414_100009816398 [0,1,0,0,0,0|3,0,0]=4 256 B8R0.19 CCC(=O)C[C@@H](C)CO 1458a_100000210414_100000059175 [0,1,0,0,0,0|3,0,0]=4 257 B8R0.19 CCC(C)CC(=O)CF 1458a_100000708755_100015361967 [0,1,0,0,0,0|3,0,0]=4 258 B8R0.19 CCC(C)CC(=O)CO 1458a_100000210174_100000748023 [0,1,0,0,0,0|2,0,0]=3 259 B8R0.19 CCC(C)CC(=O)NC 11a_106832991635_100000708755 [0,1,0,0,0,0|3,0,0]=4 260 B8R0.19 CCC(C)CC(=O)NC 1626a_100102657272_100000708755 [0,1,0,0,0,0|3,0,0]=4 261 B8R0.19 CCC(C)CC(=O)NC 240690a_100102657272_100000708755 [0,1,0,0,0,0|3,0,0]=4 262 B8R0.19 CCC(C)CC(=O)NC 527a_100102657272_100000708755 [0,1,0,0,0,0|3,0,0]=4 263 B8R0.19 CCC(C)NC(=O)CO 240690a_100000209981_100000210174 [0,1,0,0,0,0|3,0,0]=4 264 B8R0.19 CCC(C)NC(=O)CO 527a_100000209981_100000210174 [0,1,0,0,0,0|3,0,0]=4 265 B8R0.19 CCC(O)CC(=O)CF 1458a_100011667805_100015361967 [0,1,0,0,0,0|2,0,0]=3 266 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,1,0,0,0,0|1,0,0]=2 267 B8R0.19 CCC(O)CC(=O)NC 1626a_100102657272_100011667805 [0,1,0,0,0,0|2,0,0]=3 268 B8R0.19 CCC(O)CC(=O)NC 240690a_100102657272_100011667805 [0,1,0,0,0,0|2,0,0]=3 269 B8R0.19 CCN(C)CC(=O)OC 2230a_100000198492_100000210202 [0,1,0,0,0,0|3,0,0]=4 270 B8R0.19 CCN(C)CC(=O)OC 2230a_100000225621_100000747449 [0,1,0,0,0,0|3,0,0]=4 271 B8R0.19 CCN(C)CC(=O)OC 269982a_100000225621_100000747449 [0,1,0,0,0,0|3,0,0]=4 272 B8R0.19 CC[C@H](C)CC(=O)CO 1458a_100000210174_100009816398 [0,1,0,0,0,0|2,0,0]=3 273 B8R0.19 CNC(C)CC(=O)OC 2230a_106832991635_100009817358 [0,1,0,0,0,0|3,0,0]=4 274 B8R0.19 CNC(C)CC(=O)OC 34a_100102657272_100009817358 [0,1,0,0,0,0|3,0,0]=4 275 B8R0.19 CNC(C)CC(=O)OC 7a_106832991635_100009817358 [0,1,0,0,0,0|3,0,0]=4 276 B8R0.19 COC(=O)CC(=O)CF 1458a_100000211351_100015361967 [0,1,0,0,0,0|1,0,2]=4 277 B8R0.19 COC(=O)CC(=O)CO 1458a_100000210174_100000747449 [0,1,0,0,0,0|1,0,2]=4 278 B8R0.19 COC(=O)CC(C)OC 34a_100138415774_100009817358 [0,1,0,0,0,0|3,0,0]=4 279 B8R0.19 COC(=O)CC(C)SC 62a_100009817358_200000210301 [0,1,0,0,0,0|3,0,0]=4 280 B8R0.19 COC(=O)CC(C)SC 62a_200000210301_100009817358 [0,1,0,0,0,0|3,0,0]=4 281 B8R0.19 COC(=O)CC(C)S[13CH3] 62a_100009817358_200025704644 [0,1,0,0,0,0|3,0,0]=4 282 B8R0.19 COC(=O)CC(C)S[13CH3] 62a_200025704644_100009817358 [0,1,0,0,0,0|3,0,0]=4 283 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,1,0,0,0,0|2,0,0]=3 284 B8R0.19 C[C@H](CF)NC(=O)CO 240690a_100102880703_100000210174 [0,1,0,0,0,0|3,0,0]=4 285 B8R0.19 C[C@H](CF)NC(=O)CO 527a_100102880703_100000210174 [0,1,0,0,0,0|3,0,0]=4 286 B8R0.19 C[C@H](CO)NC(=O)CO 240690a_100000737577_100000210174 [0,1,0,0,0,0|3,0,0]=4 287 B8R0.19 C[C@H](CO)NC(=O)CO 527a_100000737577_100000210174 [0,1,0,0,0,0|3,0,0]=4 288 B8R0.23 CC(C)N(C)CC(=O)O 269956a_100000746989_100000210206 [0,1,0,0,0,0|3,0,0]=4 289 B8R0.34 CC(C)(CC(=O)O)N[13CH3] 269956a_100000755897_200025704644 [0,1,0,0,0,0|3,0,0]=4 290 B8R0.34 CCC(C)(C)CC(=O)C 1458a_200000763500_200000210301 [0,1,0,0,0,0|3,0,0]=4 291 B8R0.34 CCC(C)(C)CC(=O)[13CH3] 1458a_200000763500_200025704644 [0,1,0,0,0,0|3,0,0]=4 292 B8R0.34 CCC(C)(O)CC(=O)C 1458a_200011219800_200000210301 [0,1,0,0,0,0|2,0,0]=3 293 B8R0.34 CCC(C)(O)CC(=O)[13CH3] 1458a_200011219800_200025704644 [0,1,0,0,0,0|2,0,0]=3 294 B8R0.34 CNC(C)(C)CC(=O)O 269956a_100000755897_200000210301 [0,1,0,0,0,0|3,0,0]=4 295 B8R1.4 CN1CCOC(=O)C1 2230a_100000131268_200000210301 [0,0,0,1,0,0|3,0,0]=4 296 B8R1.4 [13CH3]N1CCOC(=O)C1 2230a_100000131268_200025704644 [0,0,0,1,0,0|3,0,0]=4 297 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [0,0,0,1,0,0|3,0,0]=4 298 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [0,0,0,1,0,0|3,0,0]=4 299 B8R1.34 CC(=O)CC1CCC1 1458a_100000070787_100000763275 [0,0,0,1,0,0|3,0,0]=4 300 B8R1.34 CC(=O)CC1CCC1 1458a_100000763092_200000210301 [0,0,0,1,0,0|3,0,0]=4 301 B8R1.34 CC(=O)CC1CCO1 1458a_100000070787_100000103362 [0,0,0,1,0,0|2,0,0]=3 302 B8R1.34 CC(=O)CC1COC1 1458a_100000070787_100010264016 [0,0,0,1,0,0|3,0,0]=4 303 B8R1.34 CC(=O)CC1COC1 1458a_100000687760_200000210301 [0,0,0,1,0,0|3,0,0]=4 304 B8R1.34 [13CH3]C(=O)CC1CCC1 1458a_100000763092_200025704644 [0,0,0,1,0,0|3,0,0]=4 305 B8R1.34 [13CH3]C(=O)CC1COC1 1458a_100000687760_200025704644 [0,0,0,1,0,0|3,0,0]=4 306 B8R1.42 CC(=O)CC1(CC1)C 1458a_100000112800_200000210301 [0,0,0,1,0,0|3,0,0]=4 307 B8R1.42 CC(=O)CC1(CO1)C 1458a_100000070787_100000760498 [0,0,0,1,0,0|3,0,0]=4 308 B8R1.42 CC1(CC1)CC(=O)[13CH3] 1458a_100000112800_200025704644 [0,0,0,1,0,0|3,0,0]=4 309 B8R1.43 CCC1CC1C(=O)C 1458a_200011661523_200000210301 [0,0,0,1,0,0|3,0,0]=4 310 B8R1.43 CCC1CC1C(=O)[13CH3] 1458a_200011661523_200025704644 [0,0,0,1,0,0|3,0,0]=4 311 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,0,0,0,1,0|2,0,0]=3 312 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,0,0,0,1,0|3,0,0]=4 313 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,0,0,0,1,0|3,0,0]=4 314 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,0,0,0,1,0|3,0,0]=4 315 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,0,0,0,1,0|2,0,0]=3 316 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,0,0,0,1,0|2,0,0]=3 317 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,0,0,0,1,0|3,0,0]=4 318 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,0,0,0,1,0|3,0,0]=4 319 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,0,0,0,1,0|2,0,0]=3 320 B8R0.9 C#CC(C)NCC(=O)O 269956a_100016091260_200000035995 [0,0,0,0,0,1|2,0,1]=4 321 B8R0.9 C=C(C)COC(C)CN 34a_100000210904_100000748629 [0,0,0,0,0,1|3,0,0]=4 322 B8R0.9 C=C(F)COC(C)CN 34a_100000210904_100009893438 [0,0,0,0,0,1|3,0,0]=4 323 B8R0.9 C=CC(C)NCC(=O)O 269956a_100016091260_100011215867 [0,0,0,0,0,1|2,0,1]=4 324 B8R0.9 CC(=O)COC(C)CO 34a_100000211253_100012180447 [0,0,0,0,0,1|3,0,0]=4 325 B8R0.9 CC(=O)NCC(C)CO 240690a_100000744482_100015343762 [0,0,0,0,0,1|3,0,0]=4 326 B8R0.9 CC(=O)NCC(C)CO 527a_100000744482_100103153847 [0,0,0,0,0,1|3,0,0]=4 327 B8R0.9 CC(=O)NC[C@@H](F)CO 240690a_100015665980_100015343762 [0,0,0,0,0,1|3,0,0]=4 328 B8R0.9 CC(=O)NC[C@@H](F)CO 527a_100015665980_100103153847 [0,0,0,0,0,1|3,0,0]=4 329 B8R0.9 CC(=O)NC[C@H](O)CO 240690a_100020644852_100015343762 [0,0,0,0,0,1|2,0,0]=3 330 B8R0.9 CC(=O)NC[C@H](O)CO 527a_100020644852_100103153847 [0,0,0,0,0,1|2,0,0]=3 331 B8R0.9 CC(C#N)NCC(=O)O 269956a_100016091260_100000184139 [0,0,0,0,0,1|1,0,2]=4 332 B8R0.9 CC(CF)OCC(=O)N 34a_100016041109_100000187820 [0,0,0,0,0,1|3,0,0]=4 333 B8R0.9 CC(CF)OCC(=O)N 7a_100016041109_100000187820 [0,0,0,0,0,1|3,0,0]=4 334 B8R0.9 CC(CF)OCC(=O)[O-] 34a_100016041109_100020667443 [0,0,0,0,0,1|2,0,1]=4 335 B8R0.9 CC(CN)OCC(=O)N 34a_100000210904_100000187820 [0,0,0,0,0,1|2,0,0]=3 336 B8R0.9 CC(CN)OCC(=O)[O-] 34a_100000210904_100020667443 [0,0,0,0,0,1|1,0,1]=3 337 B8R0.9 CC(CN)OC[C@@H](C)O 34a_100000210904_100009817552 [0,0,0,0,0,1|2,0,1]=4 338 B8R0.9 CC(CN)OC[N+](=O)[O-] 34a_100000210904_100000761209 [0,0,0,0,0,1|2,0,1]=4 339 B8R0.9 CC(CO)NCC(=O)N 2230a_100000711301_100012180447 [0,0,0,0,0,1|3,0,0]=4 340 B8R0.9 CC(CO)SCC(=O)N 62a_100012180447_100000747473 [0,0,0,0,0,1|3,0,0]=4 341 B8R0.9 CC(CO)SCC(=O)[O-] 62a_100012180447_100020667443 [0,0,0,0,0,1|2,0,1]=4 342 B8R0.9 CC(O)COC(C)CN 34a_100000210904_100011218427 [0,0,0,0,0,1|2,0,1]=4 343 B8R0.9 CCC(C)CCC(=O)C 1458a_100000701222_200000210301 [0,0,0,0,0,1|3,0,0]=4 344 B8R0.9 CCC(C)CCC(=O)[13CH3] 1458a_100000701222_200025704644 [0,0,0,0,0,1|3,0,0]=4 345 B8R0.9 CCC(C)CNC(=O)C 11a_100020588543_100015343762 [0,0,0,0,0,1|3,0,0]=4 346 B8R0.9 CCC(C)CNC(=O)C 1626a_100020588543_100015343762 [0,0,0,0,0,1|3,0,0]=4 347 B8R0.9 CCC(C)CNC(=O)C 240690a_100020588543_100015343762 [0,0,0,0,0,1|3,0,0]=4 348 B8R0.9 CCC(C)CNC(=O)C 527a_100020588543_100103153847 [0,0,0,0,0,1|3,0,0]=4 349 B8R0.9 CCC(C)NCC(=O)N 2230a_100000209981_100000747473 [0,0,0,0,0,1|3,0,0]=4 350 B8R0.9 CCC(C)NCC(=O)N 2230a_100000711301_100000758301 [0,0,0,0,0,1|3,0,0]=4 351 B8R0.9 CCC(C)NCC(=O)O 269956a_100016091260_100000758301 [0,0,0,0,0,1|2,0,0]=3 352 B8R0.9 CCC(C)OCC(=O)C 34a_100000211253_100011215416 [0,0,0,0,0,1|3,0,0]=4 353 B8R0.9 CCC(C)OCC(=O)N 7a_100000210228_100000187820 [0,0,0,0,0,1|3,0,0]=4 354 B8R0.9 CCC(C)SCC(=O)N 62a_100000747473_100000758301 [0,0,0,0,0,1|3,0,0]=4 355 B8R0.9 CCC(C)SCC(=O)N 62a_100000758301_100000747473 [0,0,0,0,0,1|3,0,0]=4 356 B8R0.9 CCC(C)SCC(=O)[O-] 62a_100000758301_100020667443 [0,0,0,0,0,1|2,0,1]=4 357 B8R0.9 CCC(C)SCC(=O)[O-] 62a_100020667443_100000758301 [0,0,0,0,0,1|2,0,1]=4 358 B8R0.9 CCC(O)CNC(=O)C 11a_100011218483_100015343762 [0,0,0,0,0,1|2,0,0]=3 359 B8R0.9 CCC(O)CNC(=O)C 240690a_100011218483_100015343762 [0,0,0,0,0,1|2,0,0]=3 360 B8R0.9 CCC(O)CNC(=O)C 527a_100011218483_100103153847 [0,0,0,0,0,1|2,0,0]=3 361 B8R0.9 COC(C)NCC(=O)O 269956a_100016091260_100009879195 [0,0,0,0,0,1|3,0,0]=4 362 B8R0.9 C[C@H](CO)NCC(=O)N 2230a_100000737577_100000747473 [0,0,0,0,0,1|3,0,0]=4 363 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,0,0,0,0,1|2,0,0]=3 364 B8R0.9 C[C@H](CO)SCC(=O)N 62a_100000747473_100016084084 [0,0,0,0,0,1|3,0,0]=4 365 B8R0.9 C[C@H](CO)SCC(=O)N 62a_100016084084_100000747473 [0,0,0,0,0,1|3,0,0]=4 366 B8R0.9 C[C@H](CO)SCC(=O)[O-] 62a_100016084084_100020667443 [0,0,0,0,0,1|2,0,1]=4 367 B8R0.9 C[C@H](CO)SCC(=O)[O-] 62a_100020667443_100016084084 [0,0,0,0,0,1|2,0,1]=4 368 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [2,0,0,0,0,0|2,0,0]=4 369 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [2,0,0,0,0,0|1,0,0]=3 370 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [2,0,0,0,0,0|1,0,0]=3 371 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [2,0,0,0,0,0|2,0,0]=4 372 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [2,0,0,0,0,0|2,0,0]=4 373 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [2,0,0,0,0,0|2,0,0]=4 374 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [2,0,0,0,0,0|2,0,0]=4 375 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [2,0,0,0,0,0|2,0,0]=4 376 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [2,0,0,0,0,0|1,0,0]=3 377 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [2,0,0,0,0,0|1,0,0]=3 378 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [2,0,0,0,0,0|1,0,0]=3 379 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [2,0,0,0,0,0|2,0,0]=4 380 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [2,0,0,0,0,0|2,0,0]=4 381 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [2,0,0,0,0,0|2,0,0]=4 382 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [2,0,0,0,0,0|2,0,0]=4 383 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [2,0,0,0,0,0|2,0,0]=4 384 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [2,0,0,0,0,0|2,0,0]=4 385 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [2,0,0,0,0,0|2,0,0]=4 386 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [2,0,0,0,0,0|2,0,0]=4 387 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [2,0,0,0,0,0|2,0,0]=4 388 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [2,0,0,0,0,0|1,0,0]=3 389 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [2,0,0,0,0,0|1,0,1]=4 390 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [2,0,0,0,0,0|2,0,0]=4 391 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [2,0,0,0,0,0|2,0,0]=4 392 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [2,0,0,0,0,0|2,0,0]=4 393 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [2,0,0,0,0,0|2,0,0]=4 394 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [2,0,0,0,0,0|2,0,0]=4 395 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [2,0,0,0,0,0|2,0,0]=4 396 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [2,0,0,0,0,0|2,0,0]=4 397 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [2,0,0,0,0,0|2,0,0]=4 398 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [2,0,0,0,0,0|2,0,0]=4 399 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [2,0,0,0,0,0|2,0,0]=4 400 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [2,0,0,0,0,0|2,0,0]=4 401 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [2,0,0,0,0,0|2,0,0]=4 402 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [2,0,0,0,0,0|1,0,1]=4 403 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [2,0,0,0,0,0|2,0,0]=4 404 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [2,0,0,0,0,0|2,0,0]=4 405 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [2,0,0,0,0,0|2,0,0]=4 406 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [2,0,0,0,0,0|2,0,0]=4 407 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [2,0,0,0,0,0|2,0,0]=4 408 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [2,0,0,0,0,0|2,0,0]=4 409 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [2,0,0,0,0,0|1,0,1]=4 410 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [2,0,0,0,0,0|1,0,1]=4 411 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [2,0,0,0,0,0|2,0,0]=4 412 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [2,0,0,0,0,0|2,0,0]=4 413 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [2,0,0,0,0,0|2,0,0]=4 414 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [2,0,0,0,0,0|2,0,0]=4 415 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [2,0,0,0,0,0|2,0,0]=4 416 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [2,0,0,0,0,0|2,0,0]=4 417 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [2,0,0,0,0,0|1,0,0]=3 418 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [2,0,0,0,0,0|2,0,0]=4 419 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [2,0,0,0,0,0|1,0,0]=3 420 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [2,0,0,0,0,0|2,0,0]=4 421 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [2,0,0,0,0,0|2,0,0]=4 422 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [2,0,0,0,0,0|1,0,1]=4 423 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [2,0,0,0,0,0|1,0,1]=4 424 B5R0.2 CCNCC=O 2230a_100015525214_200015260668 [2,0,0,0,0,0|2,0,0]=4 425 B5R0.2 CCOCC=O 34a_100121572206_200009817547 [2,0,0,0,0,0|2,0,0]=4 426 B5R0.2 CCSCC=O 62a_100000210202_200015260668 [2,0,0,0,0,0|2,0,0]=4 427 B5R0.2 CCSCC=O 62a_200015260668_100000210202 [2,0,0,0,0,0|2,0,0]=4 428 B5R0.2 COCCCN 34a_100000182051_200000210301 [2,0,0,0,0,0|2,0,0]=4 429 B5R0.2 O=CCSCF 62a_100015361967_200015260668 [2,0,0,0,0,0|2,0,0]=4 430 B5R0.2 O=CCSCF 62a_200015260668_100015361967 [2,0,0,0,0,0|2,0,0]=4 431 B5R0.2 [13CH3]OCCCN 34a_100000182051_200025704644 [2,0,0,0,0,0|2,0,0]=4 432 B7R0.3 C=CCOC(C)CN 34a_100000210904_100015514636 [1,1,0,0,0,0|2,0,0]=4 433 B7R0.3 CC(CF)OCC=O 34a_100016041109_200009817547 [1,1,0,0,0,0|2,0,0]=4 434 B7R0.3 CC(CF)OCC=O 7a_100016041109_200015260668 [1,1,0,0,0,0|2,0,0]=4 435 B7R0.3 CC(CN)OCC=O 34a_100000210904_200009817547 [1,1,0,0,0,0|1,0,0]=3 436 B7R0.3 CC(CN)OCCO 34a_100000210904_100000211926 [1,1,0,0,0,0|1,0,1]=4 437 B7R0.3 CC(CO)SCC=O 62a_100012180447_200015260668 [1,1,0,0,0,0|2,0,0]=4 438 B7R0.3 CCC(C)NCC=O 2230a_100000209981_200015260668 [1,1,0,0,0,0|2,0,0]=4 439 B7R0.3 CCC(C)OCC=O 7a_100000210228_200015260668 [1,1,0,0,0,0|2,0,0]=4 440 B7R0.3 CCC(C)SCC=O 62a_100000758301_200015260668 [1,1,0,0,0,0|2,0,0]=4 441 B7R0.3 CCC(C)SCC=O 62a_200015260668_100000758301 [1,1,0,0,0,0|2,0,0]=4 442 B7R0.3 C[C@H](CO)NCC=O 2230a_100000737577_200015260668 [1,1,0,0,0,0|2,0,0]=4 443 B7R0.3 C[C@H](CO)SCC=O 62a_100016084084_200015260668 [1,1,0,0,0,0|2,0,0]=4 444 B7R0.3 C[C@H](CO)SCC=O 62a_200015260668_100016084084 [1,1,0,0,0,0|2,0,0]=4 445 B7R0.7 CNCC(O)COC 2230a_100000756049_200000210301 [1,1,0,0,0,0|2,0,0]=4 446 B7R0.7 CNCC(O)COC 34a_100000756049_200000210301 [1,1,0,0,0,0|2,0,0]=4 447 B7R0.7 CNCC(O)COC 34a_100102657272_100011215053 [1,1,0,0,0,0|2,0,0]=4 448 B7R0.7 CNCC(O)COC 7a_106832991635_100011215053 [1,1,0,0,0,0|2,0,0]=4 449 B7R0.7 CNC[C@@H](O)CC#N 2230a_106832991635_100000001066 [1,1,0,0,0,0|1,0,1]=4 450 B7R0.7 CNC[C@@H](O)CC#N 7a_106832991635_100000001066 [1,1,0,0,0,0|1,0,1]=4 451 B7R0.7 COCC(O)CN[13CH3] 2230a_100000756049_200025704644 [1,1,0,0,0,0|2,0,0]=4 452 B7R0.7 COCC(O)CN[13CH3] 34a_100000756049_200025704644 [1,1,0,0,0,0|2,0,0]=4 453 B7R0.12 COCC(CN)OC 34a_100000756049_200000210301 [1,1,0,0,0,0|2,0,0]=4 454 B7R0.12 COCC(CN)O[13CH3] 34a_100000756049_200025704644 [1,1,0,0,0,0|2,0,0]=4 455 B7R0.9 CC(=O)CC(C)(C)C 1458a_100000211214_200000210301 [1,1,0,0,0,0|2,0,0]=4 456 B7R0.9 CC(=O)CC(C)(C)O 1458a_100000693243_200000210301 [1,1,0,0,0,0|1,0,0]=3 457 B7R0.9 CC(C)(C)CC(=O)[13CH3] 1458a_100000211214_200025704644 [1,1,0,0,0,0|2,0,0]=4 458 B7R0.9 CC(C)(O)CC(=O)[13CH3] 1458a_100000693243_200025704644 [1,1,0,0,0,0|1,0,0]=3 459 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [1,1,0,0,0,0|2,0,0]=4 460 B7R0.16 CC(=O)[C@H](O)C(C)C 1458a_100000691806_200000210301 [1,1,0,0,0,0|2,0,0]=4 461 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [1,1,0,0,0,0|2,0,0]=4 462 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [1,1,0,0,0,0|2,0,0]=4 463 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [1,1,0,0,0,0|2,0,0]=4 464 B7R0.16 CC(C)[C@@H](O)C(=O)[13CH3] 1458a_100000691806_200025704644 [1,1,0,0,0,0|2,0,0]=4 465 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [1,1,0,0,0,0|2,0,0]=4 466 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [1,1,0,0,0,0|2,0,0]=4 467 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [1,1,0,0,0,0|2,0,0]=4 468 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,1,0,0,0,0|1,0,1]=4 469 B7R0.4 C=C(C)COCCN 34a_100000210304_100000748629 [1,1,0,0,0,0|2,0,0]=4 470 B7R0.4 C=C(F)COCCN 34a_100000210304_100009893438 [1,1,0,0,0,0|2,0,0]=4 471 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,1,0,0,0,0|2,0,0]=4 472 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,1,0,0,0,0|2,0,0]=4 473 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,1,0,0,0,0|2,0,0]=4 474 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,1,0,0,0,0|1,0,1]=4 475 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [1,1,0,0,0,0|1,0,1]=4 476 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [1,1,0,0,0,0|1,0,1]=4 477 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [1,1,0,0,0,0|2,0,0]=4 478 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,1,0,0,0,0|2,0,0]=4 479 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,1,0,0,0,0|2,0,0]=4 480 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [1,1,0,0,0,0|2,0,0]=4 481 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [1,1,0,0,0,0|2,0,0]=4 482 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [1,1,0,0,0,0|2,0,0]=4 483 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [1,1,0,0,0,0|2,0,0]=4 484 B7R0.4 CC(=O)CCOCF 34a_100000759926_100015361967 [1,1,0,0,0,0|2,0,0]=4 485 B7R0.4 CC(=O)CCOCF 7a_100000759926_100015361967 [1,1,0,0,0,0|2,0,0]=4 486 B7R0.4 CC(=O)CCSCF 62a_100000053229_100015361967 [1,1,0,0,0,0|2,0,0]=4 487 B7R0.4 CC(=O)CCSCF 62a_100015361967_100000053229 [1,1,0,0,0,0|2,0,0]=4 488 B7R0.4 CC(=O)COCCF 34a_100000211253_100011217306 [1,1,0,0,0,0|2,0,0]=4 489 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [1,1,0,0,0,0|2,0,0]=4 490 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [1,1,0,0,0,0|2,0,0]=4 491 B7R0.4 CC(=O)NCCCF 11a_100015189416_100015343762 [1,1,0,0,0,0|2,0,0]=4 492 B7R0.4 CC(=O)NCCCF 1626a_100015189416_100015343762 [1,1,0,0,0,0|2,0,0]=4 493 B7R0.4 CC(=O)NCCCF 240690a_100015189416_100015343762 [1,1,0,0,0,0|2,0,0]=4 494 B7R0.4 CC(=O)NCCCF 527a_100015189416_100103153847 [1,1,0,0,0,0|2,0,0]=4 495 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [1,1,0,0,0,0|2,0,0]=4 496 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [1,1,0,0,0,0|2,0,0]=4 497 B7R0.4 CC(=O)NCCN[13CH3] 2230a_100000209853_200025704644 [1,1,0,0,0,0|2,0,0]=4 498 B7R0.4 CC(O)COCCN 34a_100000210304_100011218427 [1,1,0,0,0,0|1,0,1]=4 499 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [1,1,0,0,0,0|2,0,0]=4 500 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [1,1,0,0,0,0|2,0,0]=4 501 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [1,1,0,0,0,0|2,0,0]=4 502 B7R0.4 CCCCNC(=O)C 11a_100000102301_100015343762 [1,1,0,0,0,0|2,0,0]=4 503 B7R0.4 CCCCNC(=O)C 1626a_100000102301_100015343762 [1,1,0,0,0,0|2,0,0]=4 504 B7R0.4 CCCCNC(=O)C 240690a_100000102301_100015343762 [1,1,0,0,0,0|2,0,0]=4 505 B7R0.4 CCCCNC(=O)C 527a_100000102301_100103153847 [1,1,0,0,0,0|2,0,0]=4 506 B7R0.4 CCCNCC(=O)N 2230a_100000711301_100000210303 [1,1,0,0,0,0|2,0,0]=4 507 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,1,0,0,0,0|1,0,0]=3 508 B7R0.4 CCCOCC(=O)C 1458a_100000745993_200000210301 [1,1,0,0,0,0|2,0,0]=4 509 B7R0.4 CCCOCC(=O)C 34a_100000211253_100000210303 [1,1,0,0,0,0|2,0,0]=4 510 B7R0.4 CCCOCC(=O)N 34a_100000210258_100000187820 [1,1,0,0,0,0|2,0,0]=4 511 B7R0.4 CCCOCC(=O)[13CH3] 1458a_100000745993_200025704644 [1,1,0,0,0,0|2,0,0]=4 512 B7R0.4 CCCOCC(=O)[O-] 34a_100000210258_100020667443 [1,1,0,0,0,0|1,0,1]=4 513 B7R0.4 CCCSCC(=O)C 1458a_100000217233_200000210301 [1,1,0,0,0,0|2,0,0]=4 514 B7R0.4 CCCSCC(=O)N 62a_100000210303_100000747473 [1,1,0,0,0,0|2,0,0]=4 515 B7R0.4 CCCSCC(=O)N 62a_100000747473_100000210303 [1,1,0,0,0,0|2,0,0]=4 516 B7R0.4 CCCSCC(=O)[13CH3] 1458a_100000217233_200025704644 [1,1,0,0,0,0|2,0,0]=4 517 B7R0.4 CCCSCC(=O)[O-] 62a_100000210303_100020667443 [1,1,0,0,0,0|1,0,1]=4 518 B7R0.4 CCCSCC(=O)[O-] 62a_100020667443_100000210303 [1,1,0,0,0,0|1,0,1]=4 519 B7R0.4 CCNCCC(=O)N 2230a_100015525214_100000744528 [1,1,0,0,0,0|2,0,0]=4 520 B7R0.4 CCNOCC(=O)O 269956a_100000106656_100000210202 [1,1,0,0,0,0|2,0,0]=4 521 B7R0.4 CCOCCC(=O)C 1458a_100000070787_100011215890 [1,1,0,0,0,0|2,0,0]=4 522 B7R0.4 CCOCCC(=O)C 1458a_100000749530_200000210301 [1,1,0,0,0,0|2,0,0]=4 523 B7R0.4 CCOCCC(=O)C 34a_100000759926_100000210202 [1,1,0,0,0,0|2,0,0]=4 524 B7R0.4 CCOCCC(=O)C 7a_100000759926_100000210202 [1,1,0,0,0,0|2,0,0]=4 525 B7R0.4 CCOCCC(=O)N 34a_100000757172_100000210202 [1,1,0,0,0,0|2,0,0]=4 526 B7R0.4 CCOCCC(=O)N 34a_100121572206_100000731001 [1,1,0,0,0,0|2,0,0]=4 527 B7R0.4 CCOCCC(=O)N 7a_100000757172_100000210202 [1,1,0,0,0,0|2,0,0]=4 528 B7R0.4 CCOCCC(=O)[13CH3] 1458a_100000749530_200025704644 [1,1,0,0,0,0|2,0,0]=4 529 B7R0.4 CCSCCC(=O)C 1458a_100000070787_100000757381 [1,1,0,0,0,0|2,0,0]=4 530 B7R0.4 CCSCCC(=O)C 1458a_100000230768_200000210301 [1,1,0,0,0,0|2,0,0]=4 531 B7R0.4 CCSCCC(=O)C 62a_100000053229_100000210202 [1,1,0,0,0,0|2,0,0]=4 532 B7R0.4 CCSCCC(=O)C 62a_100000210202_100000053229 [1,1,0,0,0,0|2,0,0]=4 533 B7R0.4 CCSCCC(=O)N 62a_100000210202_100000744528 [1,1,0,0,0,0|2,0,0]=4 534 B7R0.4 CCSCCC(=O)N 62a_100000744528_100000210202 [1,1,0,0,0,0|2,0,0]=4 535 B7R0.4 CCSCCC(=O)[13CH3] 1458a_100000230768_200025704644 [1,1,0,0,0,0|2,0,0]=4 536 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [1,1,0,0,0,0|1,0,0]=3 537 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [1,1,0,0,0,0|1,0,0]=3 538 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [1,1,0,0,0,0|1,0,0]=3 539 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [1,1,0,0,0,0|1,0,0]=3 540 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [1,1,0,0,0,0|1,0,0]=3 541 B7R0.4 CNCCCC(C)O 2230a_106832991635_200000718107 [1,1,0,0,0,0|1,0,1]=4 542 B7R0.4 CNCCCC(C)O 34a_100102657272_200000718107 [1,1,0,0,0,0|1,0,1]=4 543 B7R0.4 CNCCCC(C)O 7a_106832991635_200000718107 [1,1,0,0,0,0|1,0,1]=4 544 B7R0.4 CNCCCS(=O)C 2230a_200000753449_200000210301 [1,1,0,0,0,0|2,0,0]=4 545 B7R0.4 CNCCNC(=O)C 2230a_100000209853_200000210301 [1,1,0,0,0,0|2,0,0]=4 546 B7R0.4 CNCCNC(=O)C 2230a_106832991635_100000189650 [1,1,0,0,0,0|2,0,0]=4 547 B7R0.4 CNCCNC(=O)C 7a_106832991635_100000189650 [1,1,0,0,0,0|2,0,0]=4 548 B7R0.4 CNCCNC(=O)N 2230a_106832991635_200000034859 [1,1,0,0,0,0|2,0,0]=4 549 B7R0.4 CNCCNC(=O)N 34a_100020590234_200000210301 [1,1,0,0,0,0|2,0,0]=4 550 B7R0.4 CNCCNC(=O)N 7a_106832991635_200000034859 [1,1,0,0,0,0|2,0,0]=4 551 B7R0.4 CNCCOC(=O)C 34a_100102657272_100009814007 [1,1,0,0,0,0|2,0,0]=4 552 B7R0.4 CNCCOC(=O)C 7a_106832991635_100009814007 [1,1,0,0,0,0|2,0,0]=4 553 B7R0.4 CNCCOC(=O)N 34a_100102657272_200011214921 [1,1,0,0,0,0|2,0,0]=4 554 B7R0.4 CNCCOC(=O)N 7a_106832991635_200011214921 [1,1,0,0,0,0|2,0,0]=4 555 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [1,1,0,0,0,0|2,0,0]=4 556 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [1,1,0,0,0,0|2,0,0]=4 557 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [1,1,0,0,0,0|2,0,0]=4 558 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [1,1,0,0,0,0|2,0,0]=4 559 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [1,1,0,0,0,0|2,0,0]=4 560 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [1,1,0,0,0,0|2,0,0]=4 561 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [1,1,0,0,0,0|2,0,0]=4 562 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,1,0,0,0,0|2,0,0]=4 563 B7R0.4 CS(=O)CCCN[13CH3] 2230a_200000753449_200025704644 [1,1,0,0,0,0|2,0,0]=4 564 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [1,1,0,0,0,0|2,0,0]=4 565 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [1,1,0,0,0,0|2,0,0]=4 566 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [1,1,0,0,0,0|2,0,0]=4 567 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [1,1,0,0,0,0|2,0,0]=4 568 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [1,1,0,0,0,0|2,0,0]=4 569 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [1,1,0,0,0,0|2,0,0]=4 570 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,1,0,0,0,0|2,0,0]=4 571 B7R0.4 C[C@@H](O)COCCN 34a_100000210304_100009817552 [1,1,0,0,0,0|1,0,1]=4 572 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,1,0,0,0,0|0,0,2]=4 573 B7R0.4 NC(=O)CCOCF 34a_100000757172_100015361967 [1,1,0,0,0,0|2,0,0]=4 574 B7R0.4 NC(=O)CCOCF 7a_100000757172_100015361967 [1,1,0,0,0,0|2,0,0]=4 575 B7R0.4 NC(=O)CCSCF 62a_100000744528_100015361967 [1,1,0,0,0,0|2,0,0]=4 576 B7R0.4 NC(=O)CCSCF 62a_100015361967_100000744528 [1,1,0,0,0,0|2,0,0]=4 577 B7R0.4 NC(=O)CNCCF 2230a_100000711301_100011217306 [1,1,0,0,0,0|2,0,0]=4 578 B7R0.4 NC(=O)CNCCF 34a_100000724931_100000187820 [1,1,0,0,0,0|2,0,0]=4 579 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [1,1,0,0,0,0|2,0,0]=4 580 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [1,1,0,0,0,0|2,0,0]=4 581 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [1,1,0,0,0,0|2,0,0]=4 582 B7R0.4 NC(=O)COCCBr 34a_100000211926_100000187820 [1,1,0,0,0,0|2,0,0]=4 583 B7R0.4 NC(=O)CSCCF 62a_100000747473_100011217306 [1,1,0,0,0,0|2,0,0]=4 584 B7R0.4 NC(=O)CSCCF 62a_100011217306_100000747473 [1,1,0,0,0,0|2,0,0]=4 585 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [1,1,0,0,0,0|2,0,0]=4 586 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [1,1,0,0,0,0|2,0,0]=4 587 B7R0.4 NCCOCC(=O)N 34a_100000210304_100000187820 [1,1,0,0,0,0|1,0,0]=3 588 B7R0.4 NCCOCC(=O)[O-] 34a_100000210304_100020667443 [1,1,0,0,0,0|0,0,1]=3 589 B7R0.4 NCCOC[N+](=O)[O-] 34a_100000210304_100000761209 [1,1,0,0,0,0|1,0,1]=4 590 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,1,0,0,0,0|1,0,0]=3 591 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,1,0,0,0,0|1,0,0]=3 592 B7R0.4 O=C(O)CONCF 269956a_100000106656_100015361967 [1,1,0,0,0,0|2,0,0]=4 593 B7R0.4 O=C([O-])CNCCF 34a_100000724931_100020667443 [1,1,0,0,0,0|1,0,1]=4 594 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [1,1,0,0,0,0|1,0,1]=4 595 B7R0.4 O=C([O-])COCCBr 34a_100000211926_100020667443 [1,1,0,0,0,0|1,0,1]=4 596 B7R0.4 O=C([O-])CSCCF 62a_100011217306_100020667443 [1,1,0,0,0,0|1,0,1]=4 597 B7R0.4 O=C([O-])CSCCF 62a_100020667443_100011217306 [1,1,0,0,0,0|1,0,1]=4 598 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [1,1,0,0,0,0|1,0,1]=4 599 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [1,1,0,0,0,0|1,0,1]=4 600 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,1,0,0,0,0|1,0,1]=4 601 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [1,1,0,0,0,0|1,0,1]=4 602 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,1,0,0,0,0|2,0,0]=4 603 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [1,1,0,0,0,0|2,0,0]=4 604 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [1,1,0,0,0,0|1,0,0]=3 605 B7R0.4 [13CH3]NCCNC(=O)N 34a_100020590234_200025704644 [1,1,0,0,0,0|2,0,0]=4 606 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [1,1,0,0,0,0|2,0,0]=4 607 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [1,1,0,0,0,0|2,0,0]=4 608 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [1,1,0,0,0,0|1,0,1]=4 609 B7R0.6 CC(=O)CCC(C)C 1458a_100000070787_100000210312 [1,1,0,0,0,0|2,0,0]=4 610 B7R0.6 CC(=O)CCC(C)C 1458a_100000181311_200000210301 [1,1,0,0,0,0|2,0,0]=4 611 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [1,1,0,0,0,0|2,0,0]=4 612 B7R0.6 CC(C)CCC(=O)[13CH3] 1458a_100000181311_200025704644 [1,1,0,0,0,0|2,0,0]=4 613 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [1,1,0,0,0,0|2,0,0]=4 614 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [1,1,0,0,0,0|1,0,1]=4 615 B7R0.13 CCC(C)(O)C(=O)C 1458a_100011219770_200000210301 [0,1,0,0,1,0|2,0,0]=4 616 B7R0.13 CCC(C)(O)C(=O)[13CH3] 1458a_100011219770_200025704644 [0,1,0,0,1,0|2,0,0]=4 617 B7R0.15 CCC(OC)C(=O)C 1458a_100000747056_200000210301 [0,1,0,0,1,0|2,0,0]=4 618 B7R0.15 CCC(OC)C(=O)N 34a_100138415774_100000750255 [0,1,0,0,1,0|2,0,0]=4 619 B7R0.15 CCC(OC)C(=O)[13CH3] 1458a_100000747056_200025704644 [0,1,0,0,1,0|2,0,0]=4 620 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,1,0,0,1,0|2,0,0]=4 621 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,1,0,0,1,0|2,0,0]=4 622 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,1,0,0,1,0|2,0,0]=4 623 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,1,0,0,1,0|2,0,0]=4 624 B9R0.7 CC(=O)NCC(O)C(C)C 11a_100000759067_100015343762 [0,1,0,0,0,1|2,0,0]=4 625 B9R0.7 CC(=O)NCC(O)C(C)C 240690a_100000759067_100015343762 [0,1,0,0,0,1|2,0,0]=4 626 B9R0.7 CC(=O)NCC(O)C(C)C 527a_100000759067_100103153847 [0,1,0,0,0,1|2,0,0]=4 627 B9R0.23 CCC(C)N(C)CC(=O)O 269956a_100000746989_100000758301 [0,1,0,0,0,1|2,0,0]=4 628 B9R0.23 CCC(O)C(=O)CC(=O)N 1458a_100011196387_100000187820 [0,1,0,0,0,1|2,0,0]=4 629 B9R0.23 CCC(O)C(=O)CC(=O)[O-] 1458a_100011196387_100020667443 [0,1,0,0,0,1|1,0,1]=4 630 B9R0.23 C[C@H](CO)N(C)CC(=O)O 269956a_100000746989_100016084084 [0,1,0,0,0,1|2,0,0]=4 631 B9R0.23 NC(=O)CC(=O)C(O)CO 1458a_100011215603_100000187820 [0,1,0,0,0,1|2,0,0]=4 632 B9R0.23 O=C([O-])CC(=O)C(O)CO 1458a_100011215603_100020667443 [0,1,0,0,0,1|1,0,1]=4 633 B9R0.24 C=CC(=O)NCC(O)CC 240690a_100011218483_200121576911 [0,1,0,0,0,1|2,0,0]=4 634 B9R0.24 C=CC(=O)NC[C@H](O)CO 240690a_100020644852_200121576911 [0,1,0,0,0,1|2,0,0]=4 635 B9R0.24 CC(CO)CNC(=O)CO 240690a_100000744482_100000210174 [0,1,0,0,0,1|2,0,0]=4 636 B9R0.24 CC(CO)CNC(=O)CO 527a_100000744482_100000210174 [0,1,0,0,0,1|2,0,0]=4 637 B9R0.24 CCC(=O)NCC(O)CC 11a_100011218483_100000210414 [0,1,0,0,0,1|2,0,0]=4 638 B9R0.24 CCC(=O)NCC(O)CC 240690a_100011218483_100000210414 [0,1,0,0,0,1|2,0,0]=4 639 B9R0.24 CCC(=O)NCC(O)CC 527a_100011218483_100000210414 [0,1,0,0,0,1|2,0,0]=4 640 B9R0.24 CCC(=O)NC[C@H](O)CO 240690a_100020644852_100000210414 [0,1,0,0,0,1|2,0,0]=4 641 B9R0.24 CCC(=O)NC[C@H](O)CO 527a_100020644852_100000210414 [0,1,0,0,0,1|2,0,0]=4 642 B9R0.24 CCC(C)CNC(=O)CO 240690a_100020588543_100000210174 [0,1,0,0,0,1|2,0,0]=4 643 B9R0.24 CCC(C)CNC(=O)CO 527a_100020588543_100000210174 [0,1,0,0,0,1|2,0,0]=4 644 B9R0.24 CCC(C)NCC(=O)OC 2230a_100000209981_100000747449 [0,1,0,0,0,1|2,0,0]=4 645 B9R0.24 CCC(C)OCC(=O)OC 7a_100000210228_100000747449 [0,1,0,0,0,1|2,0,0]=4 646 B9R0.24 CCC(C)SCC(=O)OC 62a_100000747449_100000758301 [0,1,0,0,0,1|2,0,0]=4 647 B9R0.24 CCC(C)SCC(=O)OC 62a_100000758301_100000747449 [0,1,0,0,0,1|2,0,0]=4 648 B9R0.24 CCC(O)CCC(=O)NC 1626a_100102657272_203496584001 [0,1,0,0,0,1|2,0,0]=4 649 B9R0.24 CCC(O)CCC(=O)NC 240690a_100102657272_203496584001 [0,1,0,0,0,1|2,0,0]=4 650 B9R0.24 CCC(O)CNC(=O)CO 240690a_100011218483_100000210174 [0,1,0,0,0,1|1,0,0]=3 651 B9R0.24 CCC(O)CNC(=O)CO 527a_100011218483_100000210174 [0,1,0,0,0,1|1,0,0]=3 652 B9R0.24 CCC(O)CNC(=O)NC 2708a_100102657272_100011218483 [0,1,0,0,0,1|2,0,0]=4 653 B9R0.24 CCC(O)CNC(=O)NC 273464a_100011218483_100102657272 [0,1,0,0,0,1|2,0,0]=4 654 B9R0.24 CCC(O)CNC(=O)NC 273464a_100102657272_100011218483 [0,1,0,0,0,1|2,0,0]=4 655 B9R0.24 CCC(O)CNC(=O)NC 512a_100011218483_100102657272 [0,1,0,0,0,1|2,0,0]=4 656 B9R0.24 CNC(=O)COC(C)CN 34a_100000210904_100000183359 [0,1,0,0,0,1|2,0,0]=4 657 B9R0.24 CNC(=O)NC[C@H](O)CO 2708a_100102657272_100020644852 [0,1,0,0,0,1|2,0,0]=4 658 B9R0.24 CNC(=O)NC[C@H](O)CO 273464a_100020644852_100102657272 [0,1,0,0,0,1|2,0,0]=4 659 B9R0.24 CNC(=O)NC[C@H](O)CO 273464a_100102657272_100020644852 [0,1,0,0,0,1|2,0,0]=4 660 B9R0.24 COC(=O)CN[C@H](C)CO 2230a_100000737577_100000747449 [0,1,0,0,0,1|2,0,0]=4 661 B9R0.24 COC(=O)COC(C)CF 34a_100016041109_100000747449 [0,1,0,0,0,1|2,0,0]=4 662 B9R0.24 COC(=O)COC(C)CF 7a_100016041109_100000747449 [0,1,0,0,0,1|2,0,0]=4 663 B9R0.24 COC(=O)COC(C)CN 34a_100000210904_100000747449 [0,1,0,0,0,1|1,0,0]=3 664 B9R0.24 COC(=O)CSC(C)CO 62a_100012180447_100000747449 [0,1,0,0,0,1|2,0,0]=4 665 B9R0.24 COC(=O)CS[C@H](C)CO 62a_100000747449_100016084084 [0,1,0,0,0,1|2,0,0]=4 666 B9R0.24 COC(=O)CS[C@H](C)CO 62a_100016084084_100000747449 [0,1,0,0,0,1|2,0,0]=4 667 B9R0.24 O=C(CO)NC[C@@H](F)CO 240690a_100015665980_100000210174 [0,1,0,0,0,1|2,0,0]=4 668 B9R0.24 O=C(CO)NC[C@@H](F)CO 527a_100015665980_100000210174 [0,1,0,0,0,1|2,0,0]=4 669 B9R0.24 O=C(CO)NC[C@H](O)CO 240690a_100020644852_100000210174 [0,1,0,0,0,1|1,0,0]=3 670 B9R0.24 O=C(CO)NC[C@H](O)CO 527a_100020644852_100000210174 [0,1,0,0,0,1|1,0,0]=3 671 B9R0.42 CC(=O)N(C)CC(O)CO 240690a_100011216503_100015343762 [0,1,0,0,0,1|2,0,0]=4 672 B9R0.42 CC(=O)N(C)CC(O)CO 527a_100011216503_100103153847 [0,1,0,0,0,1|2,0,0]=4 673 B9R0.42 CC(CN)OC(C)C(=O)N 34a_100000210904_100000702099 [0,1,0,0,0,1|2,0,0]=4 674 B9R0.42 CC(CN)OC(F)C(=O)N 34a_100000210904_100009813875 [0,1,0,0,0,1|2,0,0]=4 675 B9R0.42 CC(CN)OC(F)C(=O)[O-] 34a_100000210904_100020610796 [0,1,0,0,0,1|1,0,1]=4 676 B9R0.42 CCC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000758301 [0,1,0,0,0,1|2,0,0]=4 677 B9R0.42 C[C@H](CO)N[C@@H](C)C(=O)O 269956a_100000743915_100016084084 [0,1,0,0,0,1|2,0,0]=4 678 B9R0.43 CC(=O)OCC(CCl)O[13CH3] 7a_200000139349_200025704644 [0,1,0,0,0,1|2,0,0]=4 679 B9R0.43 CCC(CC)NCC(=O)O 269956a_100016091260_100000210505 [0,1,0,0,0,1|2,0,0]=4 680 B9R0.43 CCC(CNC(=O)C)OC 11a_100000731041_100015343762 [0,1,0,0,0,1|2,0,0]=4 681 B9R0.43 CCC(CNC(=O)C)OC 1626a_100000731041_100015343762 [0,1,0,0,0,1|2,0,0]=4 682 B9R0.43 CCC(CNC(=O)C)OC 240690a_100000731041_100015343762 [0,1,0,0,0,1|2,0,0]=4 683 B9R0.43 CCC(CNC(=O)C)OC 527a_100000731041_100103153847 [0,1,0,0,0,1|2,0,0]=4 684 B9R0.43 CC[C@@H](CO)NCC(=O)N 2230a_100000709445_100000747473 [0,1,0,0,0,1|2,0,0]=4 685 B9R0.43 COC(CCl)COC(=O)C 7a_200000139349_200000210301 [0,1,0,0,0,1|2,0,0]=4 686 B9R0.43 NC(=O)CNC(CO)CO 2230a_100000759517_100000747473 [0,1,0,0,0,1|2,0,0]=4 687 B9R0.43 NCC(CN)OCC(=O)N 34a_100000031598_100000187820 [0,1,0,0,0,1|2,0,0]=4 688 B9R0.43 NCC(CN)OCC(=O)[O-] 34a_100000031598_100020667443 [0,1,0,0,0,1|1,0,1]=4 689 B9R0.48 CC(=O)OCC(O)CS[13CH3] 62a_200000139349_200025704644 [0,1,0,0,0,1|2,0,0]=4 690 B9R0.48 CC(=O)OCC(O)CS[13CH3] 62a_200025704644_200000139349 [0,1,0,0,0,1|2,0,0]=4 691 B9R0.48 CC(CC#N)NCC(=O)O 269956a_100016091260_100009813641 [0,1,0,0,0,1|1,0,1]=4 692 B9R0.48 CC(CCO)NCC(=O)O 269956a_100016091260_100009893172 [0,1,0,0,0,1|2,0,0]=4 693 B9R0.48 CCCC(C)NCC(=O)O 269956a_100016091260_100000766640 [0,1,0,0,0,1|2,0,0]=4 694 B9R0.48 CNCC(=O)NCC(=O)O 269956a_100000183575_200000210301 [0,1,0,0,0,1|0,0,2]=4 695 B9R0.48 CNCC(C)CSC(=O)C 2230a_106832991635_200000116872 [0,1,0,0,0,1|2,0,0]=4 696 B9R0.48 CNCC(C)CSC(=O)C 34a_100102657272_200000116872 [0,1,0,0,0,1|2,0,0]=4 697 B9R0.48 CNCC(C)CSC(=O)C 7a_106832991635_200000116872 [0,1,0,0,0,1|2,0,0]=4 698 B9R0.48 CNCC(O)COC(=O)C 34a_100102657272_200000139349 [0,1,0,0,0,1|1,0,0]=3 699 B9R0.48 CNCC(O)COC(=O)C 7a_106832991635_200000139349 [0,1,0,0,0,1|1,0,0]=3 700 B9R0.48 COCC(C)NCC(=O)O 269956a_100016091260_100000765312 [0,1,0,0,0,1|2,0,0]=4 701 B9R0.48 COCC(O)CNC(=O)C 240690a_100000756049_100015343762 [0,1,0,0,0,1|2,0,0]=4 702 B9R0.48 COCC(O)CNC(=O)C 527a_100000756049_100103153847 [0,1,0,0,0,1|2,0,0]=4 703 B9R0.48 COCC(O)COC(=O)C 34a_100138415774_200000139349 [0,1,0,0,0,1|2,0,0]=4 704 B9R0.48 CSCC(O)COC(=O)C 62a_200000139349_200000210301 [0,1,0,0,0,1|2,0,0]=4 705 B9R0.48 CSCC(O)COC(=O)C 62a_200000210301_200000139349 [0,1,0,0,0,1|2,0,0]=4 706 B9R0.48 [13CH3]NCC(=O)NCC(=O)O 269956a_100000183575_200025704644 [0,1,0,0,0,1|0,0,2]=4 707 B9R0.64 CCC(C)(C)NCC(=O)O 269956a_100016091260_100000032637 [0,1,0,0,0,1|2,0,0]=4 708 B9R0.64 O=C(O)CNC(F)(F)CO 269956a_100016091260_100011217949 [0,1,0,0,0,1|2,0,0]=4 709 B9R0.27 CCC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_100000210202 [0,2,0,0,0,0|2,0,0]=4 710 B9R0.27 CNC(=O)[C@H](O)[C@H](O)CO 240690a_100102657272_100015448053 [0,2,0,0,0,0|2,0,0]=4 711 B9R0.27 O=C(CF)[C@H](O)[C@H](O)CO 1458a_100015448053_100015361967 [0,2,0,0,0,0|2,0,0]=4 712 B9R0.29 CC[C@H](C)[C@@H](NC)C(=O)O 269956a_100009815163_200000210301 [0,2,0,0,0,0|2,0,0]=4 713 B9R0.29 CC[C@H](C)[C@@H](N[13CH3])C(=O)O 269956a_100009815163_200025704644 [0,2,0,0,0,0|2,0,0]=4 714 B9R0.4 CCNCC(O)CC(=O)O 269956a_100011218706_100000210202 [0,2,0,0,0,0|0,0,0]=2 715 B9R0.4 O=C(O)CC(O)CNCF 269956a_100011218706_100015361967 [0,2,0,0,0,0|0,0,0]=2 716 B9R0.14 CCN(CCO)CC(=O)O 269956a_100000746405_100000211926 [0,2,0,0,0,0|2,0,0]=4 717 B9R0.14 CCN(CCO)CC(=O)O 269956a_100000747938_100000210202 [0,2,0,0,0,0|2,0,0]=4 718 B9R0.14 CCN(COC)CC(=O)O 269956a_100000746405_100000766300 [0,2,0,0,0,0|2,0,0]=4 719 B9R0.14 CCN[C@H](CC)CC(=O)O 269956a_100016995926_100000210202 [0,2,0,0,0,0|2,0,0]=4 720 B9R0.14 CCN[C@H](CO)CC(=O)O 269956a_100009816507_100000210202 [0,2,0,0,0,0|1,0,0]=3 721 B9R0.14 CC[C@H](CC(=O)O)NCF 269956a_100016995926_100015361967 [0,2,0,0,0,0|2,0,0]=4 722 B9R0.14 O=C(O)CN(CF)CCO 269956a_100000747938_100015361967 [0,2,0,0,0,0|2,0,0]=4 723 B9R0.14 O=C(O)C[C@@H](CO)NCF 269956a_100009816507_100015361967 [0,2,0,0,0,0|1,0,0]=3 724 B9R0.34 C#CCC(=O)CC(O)CC 1458a_100011220946_100011218378 [0,2,0,0,0,0|2,0,0]=4 725 B9R0.34 C#CCC(=O)CC(O)CC 1458a_100011667805_100000184674 [0,2,0,0,0,0|2,0,0]=4 726 B9R0.34 C=CCC(=O)CC(O)CC 1458a_100000210193_100011218378 [0,2,0,0,0,0|2,0,0]=4 727 B9R0.34 C=CCC(=O)CC(O)CC 1458a_100011667805_100000210623 [0,2,0,0,0,0|2,0,0]=4 728 B9R0.34 CC#CC(=O)CC(O)CC 1458a_100000763181_100011218378 [0,2,0,0,0,0|2,0,0]=4 729 B9R0.34 CC=CC(=O)CC(O)CC 1458a_100000210699_100011218378 [0,2,0,0,0,0|2,0,0]=4 730 B9R0.34 CCC(C)CC(=O)CCO 1458a_100000708755_100000211926 [0,2,0,0,0,0|2,0,0]=4 731 B9R0.34 CCC(C)CC(=O)CCO 1458a_100011216618_100000748023 [0,2,0,0,0,0|2,0,0]=4 732 B9R0.34 CCC(C)CC(=O)COC 1458a_100000210968_100000748023 [0,2,0,0,0,0|2,0,0]=4 733 B9R0.34 CCC(O)CC(=O)C=CBr 1458a_100016273825_100011218378 [0,2,0,0,0,0|2,0,0]=4 734 B9R0.34 CCC(O)CC(=O)C=CCl 1458a_200016279998_100011218378 [0,2,0,0,0,0|2,0,0]=4 735 B9R0.34 CCC(O)CC(=O)C=CI 1458a_100016256311_100011218378 [0,2,0,0,0,0|2,0,0]=4 736 B9R0.34 CCC(O)CC(=O)CC#N 1458a_100011667805_100011214920 [0,2,0,0,0,0|2,0,0]=4 737 B9R0.34 CCC(O)CC(=O)CC#N 1458a_100051588842_100011218378 [0,2,0,0,0,0|2,0,0]=4 738 B9R0.34 CCC(O)CC(=O)CCF 1458a_100011667805_100011217306 [0,2,0,0,0,0|2,0,0]=4 739 B9R0.34 CCC(O)CC(=O)CCO 1458a_100011216618_100011218378 [0,2,0,0,0,0|1,0,0]=3 740 B9R0.34 CCC(O)CC(=O)CCO 1458a_100011667805_100000211926 [0,2,0,0,0,0|1,0,0]=3 741 B9R0.34 CCC(O)CC(=O)COC 1458a_100000210968_100011218378 [0,2,0,0,0,0|1,0,0]=3 742 B9R0.34 CCC(O)CC(=O)CSC 1458a_100000184570_100011218378 [0,2,0,0,0,0|1,1,0]=4 743 B9R0.34 CCC(O)CC(=O)NNC 22a_100016993582_100011667805 [0,2,0,0,0,0|2,0,0]=4 744 B9R0.34 CCCC(=O)CC(O)CC 1458a_100000211992_100011218378 [0,2,0,0,0,0|2,0,0]=4 745 B9R0.34 CCCC(=O)CC(O)CC 1458a_100011667805_100000210303 [0,2,0,0,0,0|2,0,0]=4 746 B9R0.34 CCCC(C)CC(=O)CO 1458a_100000210174_100011216630 [0,2,0,0,0,0|2,0,0]=4 747 B9R0.34 CCNC(=O)CC(O)CC 240690a_100015525214_100011667805 [0,2,0,0,0,0|2,0,0]=4 748 B9R0.34 CCNC(C)CC(=O)OC 2230a_100015525214_100009817358 [0,2,0,0,0,0|2,0,0]=4 749 B9R0.34 CCOC(C)CC(=O)OC 34a_100121572206_100009817358 [0,2,0,0,0,0|2,0,0]=4 750 B9R0.34 CCSC(C)CC(=O)OC 62a_100000210202_100009817358 [0,2,0,0,0,0|2,0,0]=4 751 B9R0.34 CCSC(C)CC(=O)OC 62a_100009817358_100000210202 [0,2,0,0,0,0|2,0,0]=4 752 B9R0.34 CC[C@H](C)CC(=O)CCO 1458a_100011216618_100009816398 [0,2,0,0,0,0|2,0,0]=4 753 B9R0.34 CC[C@H](C)CC(=O)COC 1458a_100000210968_100009816398 [0,2,0,0,0,0|2,0,0]=4 754 B9R0.34 CNC[C@H](O)CC(=O)OC 34a_100102657272_100000754131 [0,2,0,0,0,0|0,0,0]=2 755 B9R0.34 CNC[C@H](O)CC(=O)OC 7a_106832991635_100000754131 [0,2,0,0,0,0|0,0,0]=2 756 B9R0.34 COC(=O)CC(C)SCF 62a_100009817358_100015361967 [0,2,0,0,0,0|2,0,0]=4 757 B9R0.34 COC(=O)CC(C)SCF 62a_100015361967_100009817358 [0,2,0,0,0,0|2,0,0]=4 758 B9R0.34 COC(=O)C[C@@H](O)CSC 62a_100000754131_200000210301 [0,2,0,0,0,0|1,0,0]=3 759 B9R0.34 COC(=O)C[C@@H](O)CSC 62a_200000210301_100000754131 [0,2,0,0,0,0|1,0,0]=3 760 B9R0.34 COC(=O)C[C@@H](O)CS[13CH3] 62a_100000754131_200025704644 [0,2,0,0,0,0|1,0,0]=3 761 B9R0.34 COC(=O)C[C@@H](O)CS[13CH3] 62a_200025704644_100000754131 [0,2,0,0,0,0|1,0,0]=3 762 B9R0.34 COCC(=O)C[C@@H](C)CO 1458a_100000210968_100000059175 [0,2,0,0,0,0|2,0,0]=4 763 B9R0.34 COC[C@H](O)CC(=O)OC 34a_100138415774_100000754131 [0,2,0,0,0,0|1,0,0]=3 764 B9R0.34 C[C@@H](CO)CC(=O)CCO 1458a_100011216618_100000059175 [0,2,0,0,0,0|2,0,0]=4 765 B9R0.44 CNCC(O)CS(=O)(=O)[O-] 34a_100102657272_100016993520 [0,2,0,0,0,0|1,0,1]=4 766 B9R0.44 CNCC(O)CS(=O)(=O)[O-] 7a_106832991635_100016993520 [0,2,0,0,0,0|1,0,1]=4 767 B9R0.53 CN(CC(=O)N)CC(=O)O 269956a_100000746989_100000187820 [0,2,0,0,0,0|2,0,0]=4 768 B9R0.58 CC(C)(CC(=O)O)NCF 269956a_100000755897_100015361967 [0,2,0,0,0,0|2,0,0]=4 769 B9R0.58 CCCC(C)(O)CC(=O)C 1458a_100011667670_200000210301 [0,2,0,0,0,0|2,0,0]=4 770 B9R0.58 CCCC(C)(O)CC(=O)[13CH3] 1458a_100011667670_200025704644 [0,2,0,0,0,0|2,0,0]=4 771 B9R0.58 CCNC(C)(C)CC(=O)O 269956a_100000755897_100000210202 [0,2,0,0,0,0|2,0,0]=4 772 B9R0.26 CCC(CC)CC(=O)CO 1458a_100000210174_100011215472 [0,2,0,0,0,0|2,0,0]=4 773 B9R0.26 CC[C@@H](CC(=O)OC)OC 7a_200015357724_200000210301 [0,2,0,0,0,0|1,0,0]=3 774 B9R0.26 CC[C@@H](CC(=O)OC)O[13CH3] 7a_200015357724_200025704644 [0,2,0,0,0,0|1,0,0]=3 775 B9R0.26 CC[C@@H](CO)NC(=O)CO 240690a_100000709445_100000210174 [0,2,0,0,0,0|2,0,0]=4 776 B9R0.26 CC[C@@H](CO)NC(=O)CO 527a_100000709445_100000210174 [0,2,0,0,0,0|2,0,0]=4 777 B9R0.26 COC(=O)C[C@H](CCl)OC 7a_100000754131_200000210301 [0,2,0,0,0,0|1,0,0]=3 778 B9R0.26 COC(=O)C[C@H](CCl)O[13CH3] 7a_100000754131_200025704644 [0,2,0,0,0,0|1,0,0]=3 779 B9R0.26 COC(CC(=O)CO)OC 1458a_100000210174_100000751394 [0,2,0,0,0,0|2,0,0]=4 780 B9R0.26 O=C(CO)NC(CO)CO 240690a_100000759517_100000210174 [0,2,0,0,0,0|2,0,0]=4 781 B9R0.26 O=C(CO)NC(CO)CO 527a_100000759517_100000210174 [0,2,0,0,0,0|2,0,0]=4 782 B9R0.39 CC(C)C(CC(=O)O)N[13CH3] 269956a_100000695669_200025704644 [0,2,0,0,0,0|2,0,0]=4 783 B9R0.39 CNC(CC(=O)O)C(C)C 269956a_100000695669_200000210301 [0,2,0,0,0,0|2,0,0]=4 784 B9R0.22 CCC(=O)CC(C)(O)CC 1458a_200011219800_100000210202 [0,2,0,0,0,0|2,0,0]=4 785 B9R0.22 CCC(C)(O)CC(=O)CF 1458a_200011219800_100015361967 [0,2,0,0,0,0|2,0,0]=4 786 B9R0.22 CCC(C)(O)CC(=O)NC 240690a_100102657272_200011219800 [0,2,0,0,0,0|2,0,0]=4 787 B9R0.22 CCC(C)(O)CC(=O)NC 527a_100102657272_200011219800 [0,2,0,0,0,0|2,0,0]=4 788 B9R0.10 CC(=O)CC(O)C(F)(F)F 1458a_100011217490_200000210301 [0,2,0,0,0,0|2,0,0]=4 789 B9R0.10 [13CH3]C(=O)CC(O)C(F)(F)F 1458a_100011217490_200025704644 [0,2,0,0,0,0|2,0,0]=4 790 B7R1.2 CN1CNC(=O)C1 2230a_200000708111_200000210301 [1,0,0,1,0,0|2,0,0]=4 791 B7R1.2 [13CH3]N1CNC(=O)C1 2230a_200000708111_200025704644 [1,0,0,1,0,0|2,0,0]=4 792 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [1,0,0,1,0,0|2,0,0]=4 793 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [1,0,0,1,0,0|2,0,0]=4 794 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [1,0,0,1,0,0|2,0,0]=4 795 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [1,0,0,1,0,0|2,0,0]=4 796 B7R1.20 CC(=O)CC1CC1 1458a_100000070787_100000742324 [1,0,0,1,0,0|2,0,0]=4 797 B7R1.20 CC(=O)CC1CC1 1458a_100000738066_200000210301 [1,0,0,1,0,0|2,0,0]=4 798 B7R1.20 CC(=O)CC1CO1 1458a_100000070787_100011216344 [1,0,0,1,0,0|1,0,0]=3 799 B7R1.20 CC(=O)CC1CS1 1458a_100000070787_100000031435 [1,0,0,1,0,0|1,1,0]=4 800 B7R1.20 CC(=O)C[C@@H]1CO1 1458a_100000070787_100000745022 [1,0,0,1,0,0|1,0,0]=3 801 B7R1.20 [13CH3]C(=O)CC1CC1 1458a_100000738066_200025704644 [1,0,0,1,0,0|2,0,0]=4 802 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [1,0,0,1,0,0|2,0,0]=4 803 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [1,0,0,1,0,0|2,0,0]=4 804 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [1,0,0,1,0,0|2,0,0]=4 805 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [1,0,0,1,0,0|2,0,0]=4 806 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [1,0,0,1,0,0|2,0,0]=4 807 B7R1.19 CC(=O)C1(CC1)O 1458a_100000241761_200000210301 [0,0,0,1,1,0|2,0,0]=4 808 B7R1.19 [13CH3]C(=O)C1(CC1)O 1458a_100000241761_200025704644 [0,0,0,1,1,0|2,0,0]=4 809 B9R1.35 CC(=O)C1CCC(C1)O 1458a_100000688591_200000210301 [0,0,0,1,0,1|2,0,0]=4 810 B9R1.35 CC(=O)N1CCC(C1)O 240690a_100011215560_100015343762 [0,0,0,1,0,1|2,0,0]=4 811 B9R1.35 CC(=O)N1CCC(C1)O 527a_100011215560_100103153847 [0,0,0,1,0,1|2,0,0]=4 812 B9R1.35 [13CH3]C(=O)C1CCC(C1)O 1458a_100000688591_200025704644 [0,0,0,1,0,1|2,0,0]=4 813 B9R1.55 CC(=O)N1C[C@@H]([C@@H]1C)O 11a_206633788156_100015343762 [0,0,0,1,0,1|2,0,0]=4 814 B9R1.55 CC(=O)N1C[C@@H]([C@@H]1C)O 240690a_206633788156_100015343762 [0,0,0,1,0,1|2,0,0]=4 815 B9R1.55 CC(=O)N1C[C@@H]([C@@H]1C)O 527a_206633788156_100103153847 [0,0,0,1,0,1|2,0,0]=4 816 B9R1.84 CC(=O)NC[C@@H]1CCO1 11a_100020831831_100015343762 [0,0,0,1,0,1|2,0,0]=4 817 B9R1.84 CC(=O)NC[C@@H]1CCO1 1626a_100020831831_100015343762 [0,0,0,1,0,1|2,0,0]=4 818 B9R1.84 CC(=O)NC[C@@H]1CCO1 240690a_100020831831_100015343762 [0,0,0,1,0,1|2,0,0]=4 819 B9R1.84 CC(=O)NC[C@@H]1CCO1 527a_100020831831_100103153847 [0,0,0,1,0,1|2,0,0]=4 820 B9R1.84 O=C(O)CNC1CCC1 269956a_100016091260_100000749161 [0,0,0,1,0,1|2,0,0]=4 821 B9R1.84 O=C(O)CNC1COC1 269956a_100016091260_100009818527 [0,0,0,1,0,1|2,0,0]=4 822 B9R1.147 CC(=O)NCC1(CC1)O 11a_100011936951_100015343762 [0,0,0,1,0,1|2,0,0]=4 823 B9R1.147 CC(=O)NCC1(CC1)O 240690a_100011936951_100015343762 [0,0,0,1,0,1|2,0,0]=4 824 B9R1.147 CC(=O)NCC1(CC1)O 527a_100011936951_100103153847 [0,0,0,1,0,1|2,0,0]=4 825 B9R1.7 CNCC1CNC(=O)C1 2230a_100016993742_200000210301 [0,1,0,1,0,0|2,0,0]=4 826 B9R1.7 CNCC1CNC(=O)C1 34a_100016993742_200000210301 [0,1,0,1,0,0|2,0,0]=4 827 B9R1.7 CNCC1COC(=O)O1 34a_100102657272_100000073702 [0,1,0,1,0,0|2,0,0]=4 828 B9R1.7 CNC[C@H]1COC(=O)N1 2230a_106832991635_100015307671 [0,1,0,1,0,0|2,0,0]=4 829 B9R1.7 CNC[C@H]1COC(=O)N1 34a_100102657272_100015307671 [0,1,0,1,0,0|2,0,0]=4 830 B9R1.7 CNC[C@H]1COC(=O)N1 7a_106832991635_100015307671 [0,1,0,1,0,0|2,0,0]=4 831 B9R1.7 [13CH3]NCC1CNC(=O)C1 2230a_100016993742_200025704644 [0,1,0,1,0,0|2,0,0]=4 832 B9R1.7 [13CH3]NCC1CNC(=O)C1 34a_100016993742_200025704644 [0,1,0,1,0,0|2,0,0]=4 833 B9R1.13 CC(=O)CC1CCCO1 1458a_100000070787_100000203698 [0,1,0,1,0,0|2,0,0]=4 834 B9R1.13 CC(=O)CC1CCOC1 1458a_100000070787_100000702531 [0,1,0,1,0,0|2,0,0]=4 835 B9R1.13 CC(=O)CC1CCOC1 1458a_100011218419_200000210301 [0,1,0,1,0,0|2,0,0]=4 836 B9R1.13 CC(=O)CC1OCCO1 1458a_100000070787_100000755774 [0,1,0,1,0,0|2,0,0]=4 837 B9R1.13 [13CH3]C(=O)CC1CCOC1 1458a_100011218419_200025704644 [0,1,0,1,0,0|2,0,0]=4 838 B9R1.53 CN1CC(C1)CC(=O)O 269956a_100016993960_200000210301 [0,1,0,1,0,0|1,0,0]=3 839 B9R1.53 [13CH3]N1CC(C1)CC(=O)O 269956a_100016993960_200025704644 [0,1,0,1,0,0|1,0,0]=3 840 B9R1.2 COC1CCCC(=O)C1 34a_100012613340_200000210301 [0,1,0,1,0,0|2,0,0]=4 841 B9R1.2 CO[C@@H]1CCNC(=O)C1 34a_100015189427_200000210301 [0,1,0,1,0,0|2,0,0]=4 842 B9R1.2 [13CH3]OC1CCCC(=O)C1 34a_100012613340_200025704644 [0,1,0,1,0,0|2,0,0]=4 843 B9R1.2 [13CH3]O[C@@H]1CCNC(=O)C1 34a_100015189427_200025704644 [0,1,0,1,0,0|2,0,0]=4 844 B9R1.128 CCC1(CO1)CC(=O)C 1458a_100000070787_200000139556 [0,1,0,1,0,0|2,0,0]=4 845 B9R1.79 C#CC(=O)CC1CCO1 1458a_100000211873_100000103362 [0,1,0,1,0,0|2,0,0]=4 846 B9R1.79 C=CC(=O)CC1CCO1 1458a_100000185746_100000103362 [0,1,0,1,0,0|2,0,0]=4 847 B9R1.79 CCC(=O)CC1CCO1 1458a_100000210414_100000103362 [0,1,0,1,0,0|2,0,0]=4 848 B9R1.79 O=C(CO)CC1CCC1 1458a_100000210174_100000763275 [0,1,0,1,0,0|2,0,0]=4 849 B9R1.79 O=C(CO)CC1CCO1 1458a_100000210174_100000103362 [0,1,0,1,0,0|1,0,0]=3 850 B9R1.79 O=C(CO)CC1COC1 1458a_100000210174_100010264016 [0,1,0,1,0,0|2,0,0]=4 851 B9R1.113 CC1(CO1)CC(=O)CO 1458a_100000210174_100000760498 [0,1,0,1,0,0|2,0,0]=4 852 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [1,0,0,0,1,0|2,0,0]=4 853 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [1,0,0,0,1,0|2,0,0]=4 854 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [1,0,0,0,1,0|2,0,0]=4 855 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [1,0,0,0,1,0|2,0,0]=4 856 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [1,0,0,0,1,0|1,0,0]=3 857 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [1,0,0,0,1,0|1,0,0]=3 858 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [1,0,0,0,1,0|2,0,0]=4 859 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [1,0,0,0,1,0|2,0,0]=4 860 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [1,0,0,0,1,0|1,0,0]=3 861 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [1,0,0,0,1,0|1,0,0]=3 862 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [1,0,0,0,1,0|2,0,0]=4 863 B9R0.1 C=CC(O)CNCC(=O)O 269956a_100016091260_100000730141 [0,0,0,0,0,2|1,0,1]=4 864 B9R0.1 CC(=O)COCC(O)CO 34a_100000211253_100011219619 [0,0,0,0,0,2|2,0,0]=4 865 B9R0.1 CC(=O)COC[C@@H](O)CF 34a_100000211253_100015614560 [0,0,0,0,0,2|2,0,0]=4 866 B9R0.1 CC(=O)COC[C@@H](O)CO 34a_100000211253_100009815848 [0,0,0,0,0,2|2,0,0]=4 867 B9R0.1 CC(=O)OCOC(C)CN 34a_100000210904_100009813279 [0,0,0,0,0,2|2,0,0]=4 868 B9R0.1 CC(CN)COCC(=O)N 34a_100000744482_100000187820 [0,0,0,0,0,2|2,0,0]=4 869 B9R0.1 CC(CN)COCC(=O)[O-] 34a_100000744482_100020667443 [0,0,0,0,0,2|1,0,1]=4 870 B9R0.1 CC(CN)OCCC(=O)N 34a_100000210904_100000731001 [0,0,0,0,0,2|2,0,0]=4 871 B9R0.1 CCC(C)CNCC(=O)O 269956a_100016091260_100000748023 [0,0,0,0,0,2|2,0,0]=4 872 B9R0.1 CCC(C)NOCC(=O)O 269956a_100000106656_100000758301 [0,0,0,0,0,2|2,0,0]=4 873 B9R0.1 CCC(O)CNCC(=O)N 2230a_100000711301_100011218378 [0,0,0,0,0,2|2,0,0]=4 874 B9R0.1 CCC(O)CNCC(=O)N 2230a_100011218483_100000747473 [0,0,0,0,0,2|2,0,0]=4 875 B9R0.1 CCC(O)CNCC(=O)O 269956a_100016091260_100011218378 [0,0,0,0,0,2|1,0,0]=3 876 B9R0.1 CCC(O)CNNC(=O)C 22a_100015206393_100000070787 [0,0,0,0,0,2|2,0,0]=4 877 B9R0.1 CCC(O)COCC(=O)C 34a_100000211253_100011218378 [0,0,0,0,0,2|2,0,0]=4 878 B9R0.1 CCC(O)CSCC(=O)N 62a_100000747473_100011218378 [0,0,0,0,0,2|2,0,0]=4 879 B9R0.1 CCC(O)CSCC(=O)N 62a_100011218378_100000747473 [0,0,0,0,0,2|2,0,0]=4 880 B9R0.1 CCC(O)CSCC(=O)[O-] 62a_100011218378_100020667443 [0,0,0,0,0,2|1,0,1]=4 881 B9R0.1 CCC(O)CSCC(=O)[O-] 62a_100020667443_100011218378 [0,0,0,0,0,2|1,0,1]=4 882 B9R0.1 CC[C@H](C)CNCC(=O)O 269956a_100016091260_100009816398 [0,0,0,0,0,2|2,0,0]=4 883 B9R0.1 C[C@@H](CO)CNCC(=O)O 269956a_100016091260_100000059175 [0,0,0,0,0,2|2,0,0]=4 884 B9R0.1 C[C@H](CO)NOCC(=O)O 269956a_100000106656_100016084084 [0,0,0,0,0,2|2,0,0]=4 885 B9R0.1 NC(=O)CNCC(O)CO 2230a_100000711301_100011219619 [0,0,0,0,0,2|2,0,0]=4 886 B9R0.1 NC(=O)CNC[C@@H](O)CF 2230a_100000711301_100015614560 [0,0,0,0,0,2|2,0,0]=4 887 B9R0.1 NC(=O)CNC[C@@H](O)CO 2230a_100000711301_100009815848 [0,0,0,0,0,2|2,0,0]=4 888 B9R0.1 NC(=O)CNC[C@H](O)CO 2230a_100020644852_100000747473 [0,0,0,0,0,2|2,0,0]=4 889 B9R0.1 NC(=O)CSCC(O)CO 62a_100000747473_100011219619 [0,0,0,0,0,2|2,0,0]=4 890 B9R0.1 NC(=O)CSCC(O)CO 62a_100011219619_100000747473 [0,0,0,0,0,2|2,0,0]=4 891 B9R0.1 NC(=O)CSC[C@@H](O)CF 62a_100000747473_100015614560 [0,0,0,0,0,2|2,0,0]=4 892 B9R0.1 NC(=O)CSC[C@@H](O)CF 62a_100015614560_100000747473 [0,0,0,0,0,2|2,0,0]=4 893 B9R0.1 NC(=O)CSC[C@@H](O)CO 62a_100000747473_100009815848 [0,0,0,0,0,2|2,0,0]=4 894 B9R0.1 NC(=O)CSC[C@@H](O)CO 62a_100009815848_100000747473 [0,0,0,0,0,2|2,0,0]=4 895 B9R0.1 NC[C@@H](F)COCC(=O)N 34a_100015665980_100000187820 [0,0,0,0,0,2|2,0,0]=4 896 B9R0.1 NC[C@@H](F)COCC(=O)[O-] 34a_100015665980_100020667443 [0,0,0,0,0,2|1,0,1]=4 897 B9R0.1 O=C(O)CNCC(O)CO 269956a_100016091260_100011219619 [0,0,0,0,0,2|1,0,0]=3 898 B9R0.1 O=C(O)CNC[C@@H](O)CF 269956a_100016091260_100015614560 [0,0,0,0,0,2|1,0,0]=3 899 B9R0.1 O=C(O)CNC[C@@H](O)CO 269956a_100016091260_100009815848 [0,0,0,0,0,2|1,0,0]=3 900 B9R0.1 O=C([O-])CSCC(O)CO 62a_100011219619_100020667443 [0,0,0,0,0,2|1,0,1]=4 901 B9R0.1 O=C([O-])CSCC(O)CO 62a_100020667443_100011219619 [0,0,0,0,0,2|1,0,1]=4 902 B9R0.1 O=C([O-])CSC[C@@H](O)CF 62a_100015614560_100020667443 [0,0,0,0,0,2|1,0,1]=4 903 B9R0.1 O=C([O-])CSC[C@@H](O)CF 62a_100020667443_100015614560 [0,0,0,0,0,2|1,0,1]=4 904 B9R0.1 O=C([O-])CSC[C@@H](O)CO 62a_100009815848_100020667443 [0,0,0,0,0,2|1,0,1]=4 905 B9R0.1 O=C([O-])CSC[C@@H](O)CO 62a_100020667443_100009815848 [0,0,0,0,0,2|1,0,1]=4