0 B8R0.28 C=C(C)CNCC(=O)N 2230a_100000711301_100000748629 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.28 C=C(C)COCC(=O)C 34a_100000211253_100000748629 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.28 C=C(C)COCC(=O)N 34a_100000210245_100000187820 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.28 C=C(C)COCC(=O)[O-] 34a_100000210245_100020667443 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.28 C=C(C)CSCC(=O)N 62a_100000747473_100000211660 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.28 C=C(C)CSCC(=O)N 62a_100000748629_100000747473 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100000748629_100020667443 [0,0,0,0,0,0|3,0,1]=4 8 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100020667443_100000211660 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.28 C=C(F)CNCC(=O)N 2230a_100000711301_100009893438 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [0,0,0,0,0,0|3,0,0]=3 11 B8R0.28 C=C(F)COCC(=O)C 34a_100000211253_100009893438 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.28 C=C(F)COCC(=O)N 34a_200010262243_100000187820 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.28 C=C(F)COCC(=O)[O-] 34a_200010262243_100020667443 [0,0,0,0,0,0|3,0,1]=4 14 B8R0.28 C=C(F)CSCC(=O)N 62a_100000042424_100000747473 [0,0,0,0,0,0|4,0,0]=4 15 B8R0.28 C=C(F)CSCC(=O)N 62a_100000747473_100000042424 [0,0,0,0,0,0|4,0,0]=4 16 B8R0.28 C=C(F)CSCC(=O)[O-] 62a_100000042424_100020667443 [0,0,0,0,0,0|3,0,1]=4 17 B8R0.28 C=C(F)CSCC(=O)[O-] 62a_100020667443_100000042424 [0,0,0,0,0,0|3,0,1]=4 18 B8R0.28 CC(=O)CCC=C(C)C 1458a_100000070787_100011217483 [0,0,0,0,0,0|3,0,1]=4 19 B8R0.28 CC(=O)CCC=C(F)F 1458a_100000070787_200009816681 [0,0,0,0,0,0|3,0,1]=4 20 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [0,0,0,0,0,0|2,0,0]=2 21 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [0,0,0,0,0,0|2,0,0]=2 22 B8R0.28 CC(=O)CCCC(C)C 1458a_100000070787_100011214892 [0,0,0,0,0,0|3,0,1]=4 23 B8R0.28 CC(=O)CCCC(C)C 1458a_100011216857_200000210301 [0,0,0,0,0,0|3,0,1]=4 24 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [0,0,0,0,0,0|2,0,1]=3 25 B8R0.28 CC(=O)CCCN(C)C 1458a_100000070787_100000695564 [0,0,0,0,0,0|4,0,0]=4 26 B8R0.28 CC(=O)CCCN(C)C 269982a_100102631434_100011215641 [0,0,0,0,0,0|4,0,0]=4 27 B8R0.28 CC(=O)CCC[N+](=O)[O-] 1458a_100016109205_200000210301 [0,0,0,0,0,0|2,0,1]=3 28 B8R0.28 CC(=O)CCN=C(N)N 1458a_100000033030_200000210301 [0,0,0,0,0,0|4,0,0]=4 29 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [0,0,0,0,0,0|3,0,0]=3 30 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [0,0,0,0,0,0|3,0,0]=3 31 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [0,0,0,0,0,0|3,0,0]=3 32 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [0,0,0,0,0,0|3,0,0]=3 33 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [0,0,0,0,0,0|3,0,0]=3 34 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [0,0,0,0,0,0|3,0,0]=3 35 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [0,0,0,0,0,0|3,0,0]=3 36 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [0,0,0,0,0,0|3,0,0]=3 37 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [0,0,0,0,0,0|3,0,0]=3 38 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [0,0,0,0,0,0|2,0,1]=3 39 B8R0.28 CC(=O)COCC(C)O 34a_100000211253_100011218427 [0,0,0,0,0,0|3,0,1]=4 40 B8R0.28 CC(=O)COC[C@@H](C)O 34a_100000211253_100009817552 [0,0,0,0,0,0|3,0,1]=4 41 B8R0.28 CC(=O)COC[N+](=O)[O-] 34a_100000211253_100000761209 [0,0,0,0,0,0|3,0,1]=4 42 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [0,0,0,0,0,0|3,0,0]=3 43 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [0,0,0,0,0,0|3,0,0]=3 44 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [0,0,0,0,0,0|3,0,0]=3 45 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [0,0,0,0,0,0|3,0,0]=3 46 B8R0.28 CC(=O)NCCC(C)O 240690a_200000755665_100015343762 [0,0,0,0,0,0|3,0,1]=4 47 B8R0.28 CC(=O)NCCC(C)O 527a_200000755665_100103153847 [0,0,0,0,0,0|3,0,1]=4 48 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [0,0,0,0,0,0|3,0,0]=3 49 B8R0.28 CC(C)CCCC(=O)[13CH3] 1458a_100011216857_200025704644 [0,0,0,0,0,0|3,0,1]=4 50 B8R0.28 CC(C)CNCC(=O)O 269956a_100016091260_100000210760 [0,0,0,0,0,0|3,0,1]=4 51 B8R0.28 CC(O)CNCC(=O)N 2230a_100000210904_100000747473 [0,0,0,0,0,0|3,0,1]=4 52 B8R0.28 CC(O)CNCC(=O)N 2230a_100000711301_100011218427 [0,0,0,0,0,0|3,0,1]=4 53 B8R0.28 CC(O)CNCC(=O)N 34a_100000210904_100000187820 [0,0,0,0,0,0|3,0,1]=4 54 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [0,0,0,0,0,0|2,0,1]=3 55 B8R0.28 CC(O)CNCC(=O)[O-] 34a_100000210904_100020667443 [0,0,0,0,0,0|2,0,2]=4 56 B8R0.28 CC(O)CSCC(=O)N 62a_100000747473_100011218427 [0,0,0,0,0,0|3,0,1]=4 57 B8R0.28 CC(O)CSCC(=O)N 62a_100011218427_100000747473 [0,0,0,0,0,0|3,0,1]=4 58 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100011218427_100020667443 [0,0,0,0,0,0|2,0,2]=4 59 B8R0.28 CC(O)CSCC(=O)[O-] 62a_100020667443_100011218427 [0,0,0,0,0,0|2,0,2]=4 60 B8R0.28 CN(C)CCCC(=O)N 269982a_100102631434_100102525003 [0,0,0,0,0,0|4,0,0]=4 61 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [0,0,0,0,0,0|3,0,0]=3 62 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [0,0,0,0,0,0|3,0,0]=3 63 B8R0.28 C[C@@H](O)CNCC(=O)N 2230a_100000711301_100009817552 [0,0,0,0,0,0|3,0,1]=4 64 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [0,0,0,0,0,0|2,0,1]=3 65 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100000747473_100009817552 [0,0,0,0,0,0|3,0,1]=4 66 B8R0.28 C[C@@H](O)CSCC(=O)N 62a_100009817552_100000747473 [0,0,0,0,0,0|3,0,1]=4 67 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100009817552_100020667443 [0,0,0,0,0,0|2,0,2]=4 68 B8R0.28 C[C@@H](O)CSCC(=O)[O-] 62a_100020667443_100009817552 [0,0,0,0,0,0|2,0,2]=4 69 B8R0.28 NC(=O)CNCC(=O)N 2230a_100000711301_100000747473 [0,0,0,0,0,0|3,0,0]=3 70 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [0,0,0,0,0,0|2,0,0]=2 71 B8R0.28 NC(=O)CSCC(=O)N 62a_100000747473_100000747473 [0,0,0,0,0,0|3,0,0]=3 72 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100000747473_100020667443 [0,0,0,0,0,0|2,0,1]=3 73 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100020667443_100000747473 [0,0,0,0,0,0|2,0,1]=3 74 B8R0.28 NC(=O)CSC[N+](=O)[O-] 62a_100000747473_100000761209 [0,0,0,0,0,0|3,0,1]=4 75 B8R0.28 O=C(O)CNCC(F)F 269956a_100016091260_100011934356 [0,0,0,0,0,0|3,0,1]=4 76 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [0,0,0,0,0,0|2,0,1]=3 77 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [0,0,0,0,0,0|1,0,1]=2 78 B8R0.28 O=C([O-])CSCC(=O)[O-] 62a_100020667443_100020667443 [0,0,0,0,0,0|1,0,2]=3 79 B8R0.28 O=C([O-])CSC[N+](=O)[O-] 62a_100020667443_100000761209 [0,0,0,0,0,0|2,0,2]=4 80 B8R0.28 [13CH3]C(=O)CCC[N+](=O)[O-] 1458a_100016109205_200025704644 [0,0,0,0,0,0|2,0,1]=3 81 B8R0.28 [13CH3]C(=O)CCN=C(N)N 1458a_100000033030_200025704644 [0,0,0,0,0,0|4,0,0]=4 82 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [0,0,0,0,0,0|3,0,0]=3 83 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [0,0,0,0,0,0|3,0,0]=3 84 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [1,0,0,0,0,0|2,0,1]=4 85 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [1,0,0,0,0,0|2,0,1]=4 86 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [1,0,0,0,0,0|2,0,1]=4 87 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,0,0,0,0,0|2,0,1]=4 88 B7R0.4 C=C(C)COCC=O 34a_100000210245_200009817547 [1,0,0,0,0,0|3,0,0]=4 89 B7R0.4 C=C(C)CSCC=O 62a_100000748629_200015260668 [1,0,0,0,0,0|3,0,0]=4 90 B7R0.4 C=C(C)CSCC=O 62a_200015260668_100000211660 [1,0,0,0,0,0|3,0,0]=4 91 B7R0.4 C=C(F)COCC=O 34a_200010262243_200009817547 [1,0,0,0,0,0|3,0,0]=4 92 B7R0.4 C=C(F)CSCC=O 62a_100000042424_200015260668 [1,0,0,0,0,0|3,0,0]=4 93 B7R0.4 C=C(F)CSCC=O 62a_200015260668_100000042424 [1,0,0,0,0,0|3,0,0]=4 94 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,0,0,0,0,0|2,0,0]=3 95 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,0,0,0,0,0|2,0,0]=3 96 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,0,0,0,0,0|2,0,0]=3 97 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [1,0,0,0,0,0|3,0,0]=4 98 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [1,0,0,0,0,0|3,0,0]=4 99 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [1,0,0,0,0,0|3,0,0]=4 100 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [1,0,0,0,0,0|3,0,0]=4 101 B7R0.4 C=CCNCC(=O)N 2230a_100000711301_100000210623 [1,0,0,0,0,0|3,0,0]=4 102 B7R0.4 C=CCNCC(=O)N 2230a_100020586998_100000747473 [1,0,0,0,0,0|3,0,0]=4 103 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,0,0,0,0,0|2,0,0]=3 104 B7R0.4 C=CCOCC(=O)C 34a_100000211253_100015514636 [1,0,0,0,0,0|3,0,0]=4 105 B7R0.4 C=CCOCC(=O)N 34a_200000210373_100000187820 [1,0,0,0,0,0|3,0,0]=4 106 B7R0.4 C=CCOCC(=O)[O-] 34a_200000210373_100020667443 [1,0,0,0,0,0|2,0,1]=4 107 B7R0.4 C=CCSCC(=O)C 1458a_100000230395_200000210301 [1,0,0,0,0,0|3,0,0]=4 108 B7R0.4 C=CCSCC(=O)N 62a_100000210623_100000747473 [1,0,0,0,0,0|3,0,0]=4 109 B7R0.4 C=CCSCC(=O)N 62a_100000747473_100000210623 [1,0,0,0,0,0|3,0,0]=4 110 B7R0.4 C=CCSCC(=O)[13CH3] 1458a_100000230395_200025704644 [1,0,0,0,0,0|3,0,0]=4 111 B7R0.4 C=CCSCC(=O)[O-] 62a_100000210623_100020667443 [1,0,0,0,0,0|2,0,1]=4 112 B7R0.4 C=CCSCC(=O)[O-] 62a_100020667443_100000210623 [1,0,0,0,0,0|2,0,1]=4 113 B7R0.4 C=COCCC(=O)C 1458a_100000070787_100000039644 [1,0,0,0,0,0|3,0,0]=4 114 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [1,0,0,0,0,0|2,0,1]=4 115 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [1,0,0,0,0,0|2,0,1]=4 116 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [1,0,0,0,0,0|2,0,1]=4 117 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,0,0,0,0,0|1,0,1]=3 118 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,0,0,0,0,0|1,0,1]=3 119 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [1,0,0,0,0,0|3,0,0]=4 120 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [1,0,0,0,0,0|3,0,0]=4 121 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [1,0,0,0,0,0|3,0,0]=4 122 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [1,0,0,0,0,0|3,0,0]=4 123 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [1,0,0,0,0,0|2,0,0]=3 124 B7R0.4 CC(=O)COCCO 1458a_100000708028_200000210301 [1,0,0,0,0,0|2,0,1]=4 125 B7R0.4 CC(=O)COCCO 34a_100000211253_100000211926 [1,0,0,0,0,0|2,0,1]=4 126 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [1,0,0,0,0,0|2,0,1]=4 127 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [1,0,0,0,0,0|2,0,1]=4 128 B7R0.4 CC(O)CNCC=O 2230a_100000210904_200015260668 [1,0,0,0,0,0|2,0,1]=4 129 B7R0.4 CC(O)CNCC=O 34a_100000210904_200009817547 [1,0,0,0,0,0|2,0,1]=4 130 B7R0.4 CC(O)CSCC=O 62a_100011218427_200015260668 [1,0,0,0,0,0|2,0,1]=4 131 B7R0.4 CC(O)CSCC=O 62a_200015260668_100011218427 [1,0,0,0,0,0|2,0,1]=4 132 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [1,0,0,0,0,0|2,0,1]=4 133 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [1,0,0,0,0,0|2,0,1]=4 134 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [1,0,0,0,0,0|2,0,1]=4 135 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,0,0,0,0,0|2,0,1]=4 136 B7R0.4 CN(C)CCCC=O 2230a_100102631434_200011292268 [1,0,0,0,0,0|3,0,0]=4 137 B7R0.4 CN(C)CCCC=O 269982a_100102631434_200011292268 [1,0,0,0,0,0|3,0,0]=4 138 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [1,0,0,0,0,0|3,0,0]=4 139 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [1,0,0,0,0,0|3,0,0]=4 140 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [1,0,0,0,0,0|3,0,0]=4 141 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [1,0,0,0,0,0|3,0,0]=4 142 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [1,0,0,0,0,0|3,0,0]=4 143 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [1,0,0,0,0,0|3,0,0]=4 144 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [1,0,0,0,0,0|3,0,0]=4 145 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [1,0,0,0,0,0|3,0,0]=4 146 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [1,0,0,0,0,0|3,0,0]=4 147 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [1,0,0,0,0,0|3,0,0]=4 148 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [1,0,0,0,0,0|3,0,0]=4 149 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [1,0,0,0,0,0|3,0,0]=4 150 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,0,0,0,0,0|3,0,0]=4 151 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [1,0,0,0,0,0|3,0,0]=4 152 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [1,0,0,0,0,0|3,0,0]=4 153 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [1,0,0,0,0,0|3,0,0]=4 154 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [1,0,0,0,0,0|3,0,0]=4 155 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [1,0,0,0,0,0|3,0,0]=4 156 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [1,0,0,0,0,0|3,0,0]=4 157 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,0,0,0,0,0|3,0,0]=4 158 B7R0.4 C[C@@H](O)CSCC=O 62a_100009817552_200015260668 [1,0,0,0,0,0|2,0,1]=4 159 B7R0.4 C[C@@H](O)CSCC=O 62a_200015260668_100009817552 [1,0,0,0,0,0|2,0,1]=4 160 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,0,0,0,0,0|2,0,1]=4 161 B7R0.4 NC(=O)CNCC=O 2230a_100000711301_200015260668 [1,0,0,0,0,0|2,0,0]=3 162 B7R0.4 NC(=O)CNCCO 2230a_100000711301_100000211926 [1,0,0,0,0,0|2,0,1]=4 163 B7R0.4 NC(=O)CNCCO 2230a_100016997473_100000747473 [1,0,0,0,0,0|2,0,1]=4 164 B7R0.4 NC(=O)CNCCO 34a_100016990907_100000187820 [1,0,0,0,0,0|2,0,1]=4 165 B7R0.4 NC(=O)CSCC=O 62a_100000747473_200015260668 [1,0,0,0,0,0|2,0,0]=3 166 B7R0.4 NC(=O)CSCC=O 62a_200015260668_100000747473 [1,0,0,0,0,0|2,0,0]=3 167 B7R0.4 NC(=O)CSCCO 62a_100000211926_100000747473 [1,0,0,0,0,0|2,0,1]=4 168 B7R0.4 NC(=O)CSCCO 62a_100000747473_100000211926 [1,0,0,0,0,0|2,0,1]=4 169 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,0,0,0,0,0|2,0,1]=4 170 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,0,0,0,0,0|1,0,1]=3 171 B7R0.4 O=C([O-])CNCCO 34a_100016990907_100020667443 [1,0,0,0,0,0|1,0,2]=4 172 B7R0.4 O=C([O-])CSCCO 62a_100000211926_100020667443 [1,0,0,0,0,0|1,0,2]=4 173 B7R0.4 O=C([O-])CSCCO 62a_100020667443_100000211926 [1,0,0,0,0,0|1,0,2]=4 174 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,0,0,0,0,0|1,0,0]=2 175 B7R0.4 O=CCSCC(=O)[O-] 62a_100020667443_200015260668 [1,0,0,0,0,0|1,0,1]=3 176 B7R0.4 O=CCSCC(=O)[O-] 62a_200015260668_100020667443 [1,0,0,0,0,0|1,0,1]=3 177 B7R0.4 O=CCSC[N+](=O)[O-] 62a_200015260668_100000761209 [1,0,0,0,0,0|2,0,1]=4 178 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [1,0,0,0,0,0|2,0,1]=4 179 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,0,0,0,0,0|1,0,1]=3 180 B7R0.4 [13CH3]C(=O)COCCO 1458a_100000708028_200025704644 [1,0,0,0,0,0|2,0,1]=4 181 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [1,0,0,0,0,0|3,0,0]=4 182 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [1,0,0,0,0,0|3,0,0]=4 183 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [1,0,0,0,0,0|3,0,0]=4 184 B9R0.1 C#CC(=O)CCCC(=O)C 1458a_100000211873_100011215641 [0,1,0,0,0,0|2,0,0]=3 185 B9R0.1 C#CC(=O)CCCC(=O)N 1458a_100000211873_100102525003 [0,1,0,0,0,0|2,0,0]=3 186 B9R0.1 C#CC(=O)CCCC(C)O 1458a_100000211873_200000718107 [0,1,0,0,0,0|2,0,1]=4 187 B9R0.1 C#CC(=O)CCNC(=O)C 1458a_100000211873_100000189650 [0,1,0,0,0,0|3,0,0]=4 188 B9R0.1 C#CC(=O)CCNC(=O)N 1458a_100000211873_200000034859 [0,1,0,0,0,0|3,0,0]=4 189 B9R0.1 C#CC(=O)CCOC(=O)C 1458a_100000211873_100009814007 [0,1,0,0,0,0|3,0,0]=4 190 B9R0.1 C#CC(=O)CCOC(=O)N 1458a_100000211873_200011214921 [0,1,0,0,0,0|3,0,0]=4 191 B9R0.1 C=C(C#N)CNCC(=O)O 269956a_100016091260_100000694840 [0,1,0,0,0,0|3,0,0]=4 192 B9R0.1 C=C(C)COCC(=O)OC 34a_100000210245_100000747449 [0,1,0,0,0,0|3,0,0]=4 193 B9R0.1 C=C(C)CSCC(=O)OC 62a_100000747449_100000211660 [0,1,0,0,0,0|3,0,0]=4 194 B9R0.1 C=C(C)CSCC(=O)OC 62a_100000748629_100000747449 [0,1,0,0,0,0|3,0,0]=4 195 B9R0.1 C=C(F)COCC(=O)OC 34a_200010262243_100000747449 [0,1,0,0,0,0|3,0,0]=4 196 B9R0.1 C=C(F)CSCC(=O)OC 62a_100000042424_100000747449 [0,1,0,0,0,0|3,0,0]=4 197 B9R0.1 C=C(F)CSCC(=O)OC 62a_100000747449_100000042424 [0,1,0,0,0,0|3,0,0]=4 198 B9R0.1 C=CC(=O)CCCC(=O)C 1458a_100000185746_100011215641 [0,1,0,0,0,0|2,0,0]=3 199 B9R0.1 C=CC(=O)CCCC(=O)N 1458a_100000185746_100102525003 [0,1,0,0,0,0|2,0,0]=3 200 B9R0.1 C=CC(=O)CCCC(C)O 1458a_100000185746_200000718107 [0,1,0,0,0,0|2,0,1]=4 201 B9R0.1 C=CC(=O)CCNC(=O)C 1458a_100000185746_100000189650 [0,1,0,0,0,0|3,0,0]=4 202 B9R0.1 C=CC(=O)CCNC(=O)N 1458a_100000185746_200000034859 [0,1,0,0,0,0|3,0,0]=4 203 B9R0.1 C=CC(=O)CCOC(=O)C 1458a_100000185746_100009814007 [0,1,0,0,0,0|3,0,0]=4 204 B9R0.1 C=CC(=O)CCOC(=O)N 1458a_100000185746_200011214921 [0,1,0,0,0,0|3,0,0]=4 205 B9R0.1 C=CC(=O)NCCC(=O)N 240690a_100000740010_200121576911 [0,1,0,0,0,0|3,0,0]=4 206 B9R0.1 C=CC(=O)OCCC(=O)C 1458a_100000065099_200000210301 [0,1,0,0,0,0|3,0,0]=4 207 B9R0.1 C=CC(=O)OCCC(=O)C 1458a_100000070787_100009813456 [0,1,0,0,0,0|3,0,0]=4 208 B9R0.1 C=CC(=O)OCCC(=O)[13CH3] 1458a_100000065099_200025704644 [0,1,0,0,0,0|3,0,0]=4 209 B9R0.1 C=CC(O)CNCC(=O)O 269956a_100016091260_100000730141 [0,1,0,0,0,0|2,0,1]=4 210 B9R0.1 CC(=CCCC(=O)CO)C 1458a_100000210174_100011217483 [0,1,0,0,0,0|2,0,1]=4 211 B9R0.1 CC(=O)CCCC(=O)CO 1458a_100000210174_100011215641 [0,1,0,0,0,0|1,0,0]=2 212 B9R0.1 CC(=O)CCCN(C)N=O 1458a_200000076914_200000210301 [0,1,0,0,0,0|3,0,0]=4 213 B9R0.1 CC(=O)NCCC(=O)CF 1458a_100000183196_100015361967 [0,1,0,0,0,0|3,0,0]=4 214 B9R0.1 CC(=O)NCCC(=O)CO 1458a_100000210174_100000189650 [0,1,0,0,0,0|2,0,0]=3 215 B9R0.1 CC(=O)OCCC(=O)CO 1458a_100000210174_100009814007 [0,1,0,0,0,0|2,0,0]=3 216 B9R0.1 CC(=O)SCCC(=O)CF 1458a_100000048949_100015361967 [0,1,0,0,0,0|3,0,0]=4 217 B9R0.1 CC(C)CCCC(=O)CO 1458a_100000210174_100011214892 [0,1,0,0,0,0|2,0,1]=4 218 B9R0.1 CC(CCCC(=O)[O-])O[13CH3] 7a_100000761597_200025704644 [0,1,0,0,0,0|1,0,2]=4 219 B9R0.1 CC(O)CCCC(=O)CO 1458a_100000210174_200000718107 [0,1,0,0,0,0|1,0,1]=3 220 B9R0.1 CC(O)CCNC(=O)CO 240690a_200000755665_100000210174 [0,1,0,0,0,0|2,0,1]=4 221 B9R0.1 CC(O)CCNC(=O)CO 527a_200000755665_100000210174 [0,1,0,0,0,0|2,0,1]=4 222 B9R0.1 CCC(=O)CCCC(=O)C 1458a_100000210414_100011215641 [0,1,0,0,0,0|2,0,0]=3 223 B9R0.1 CCC(=O)CCCC(=O)N 1458a_100000210414_100102525003 [0,1,0,0,0,0|2,0,0]=3 224 B9R0.1 CCC(=O)CCCC(C)O 1458a_100000210414_200000718107 [0,1,0,0,0,0|2,0,1]=4 225 B9R0.1 CCC(=O)CCC[N+](=O)[O-] 1458a_100016109205_100000210202 [0,1,0,0,0,0|2,0,1]=4 226 B9R0.1 CCC(=O)CCNC(=O)C 1458a_100000183196_100000210202 [0,1,0,0,0,0|3,0,0]=4 227 B9R0.1 CCC(=O)CCNC(=O)C 1458a_100000210414_100000189650 [0,1,0,0,0,0|3,0,0]=4 228 B9R0.1 CCC(=O)CCNC(=O)N 1458a_100000181464_100000210202 [0,1,0,0,0,0|3,0,0]=4 229 B9R0.1 CCC(=O)CCNC(=O)N 1458a_100000210414_200000034859 [0,1,0,0,0,0|3,0,0]=4 230 B9R0.1 CCC(=O)CCOC(=O)C 1458a_100000210414_100009814007 [0,1,0,0,0,0|3,0,0]=4 231 B9R0.1 CCC(=O)CCOC(=O)N 1458a_100000210414_200011214921 [0,1,0,0,0,0|3,0,0]=4 232 B9R0.1 CCC(=O)CCSC(=O)C 1458a_100000048949_100000210202 [0,1,0,0,0,0|3,0,0]=4 233 B9R0.1 CCC(=O)CNCC(=O)O 269956a_100016091260_100000747405 [0,1,0,0,0,0|2,0,0]=3 234 B9R0.1 CCC(=O)COCC(=O)N 1458a_100011219004_100000210202 [0,1,0,0,0,0|3,0,0]=4 235 B9R0.1 CCC(=O)COCC(=O)N 34a_100000725409_100000187820 [0,1,0,0,0,0|3,0,0]=4 236 B9R0.1 CCC(=O)COCC(=O)[O-] 34a_100000725409_100020667443 [0,1,0,0,0,0|2,0,1]=4 237 B9R0.1 CCC(=O)CSCC(=O)N 62a_100000747405_100000747473 [0,1,0,0,0,0|3,0,0]=4 238 B9R0.1 CCC(=O)CSCC(=O)N 62a_100000747473_100000747405 [0,1,0,0,0,0|3,0,0]=4 239 B9R0.1 CCC(=O)CSCC(=O)[O-] 62a_100000747405_100020667443 [0,1,0,0,0,0|2,0,1]=4 240 B9R0.1 CCC(=O)CSCC(=O)[O-] 62a_100020667443_100000747405 [0,1,0,0,0,0|2,0,1]=4 241 B9R0.1 CCC(=O)NCCC(=O)N 11a_100000740010_100000210414 [0,1,0,0,0,0|3,0,0]=4 242 B9R0.1 CCC(=O)NCCC(=O)N 240690a_100000740010_100000210414 [0,1,0,0,0,0|3,0,0]=4 243 B9R0.1 CCC(=O)NCCC(=O)N 527a_100000740010_100000210414 [0,1,0,0,0,0|3,0,0]=4 244 B9R0.1 CCC(O)CNCC(=O)O 269956a_100016091260_100011218378 [0,1,0,0,0,0|2,0,1]=4 245 B9R0.1 CCN(C)CCCC(=O)O 269956a_100000719178_100000210202 [0,1,0,0,0,0|3,0,0]=4 246 B9R0.1 CN(C)CCCC(=O)CO 1458a_100000210174_100000695564 [0,1,0,0,0,0|3,0,0]=4 247 B9R0.1 CN(CCCC(=O)[13CH3])N=O 1458a_200000076914_200025704644 [0,1,0,0,0,0|3,0,0]=4 248 B9R0.1 CN(CF)CCCC(=O)O 269956a_100000719178_100015361967 [0,1,0,0,0,0|3,0,0]=4 249 B9R0.1 CNC(=O)CCCC(=O)C 1458a_100000070787_100000741757 [0,1,0,0,0,0|2,0,0]=3 250 B9R0.1 CNC(=O)CCCC(C)O 1626a_100102657272_100000761597 [0,1,0,0,0,0|2,0,1]=4 251 B9R0.1 CNC(=O)CCCC(C)O 527a_100102657272_100000761597 [0,1,0,0,0,0|2,0,1]=4 252 B9R0.1 CNC(=O)CCC[N+](=O)[O-] 11a_106832991635_100016109205 [0,1,0,0,0,0|2,0,1]=4 253 B9R0.1 CNC(=O)CCC[N+](=O)[O-] 1626a_100102657272_100016109205 [0,1,0,0,0,0|2,0,1]=4 254 B9R0.1 CNC(=O)CCC[N+](=O)[O-] 240690a_100102657272_100016109205 [0,1,0,0,0,0|2,0,1]=4 255 B9R0.1 CNC(=O)CCC[N+](=O)[O-] 527a_100102657272_100016109205 [0,1,0,0,0,0|2,0,1]=4 256 B9R0.1 CNC(=O)CCNC(=O)C 11a_100000738227_100015343762 [0,1,0,0,0,0|3,0,0]=4 257 B9R0.1 CNC(=O)CCNC(=O)C 11a_106832991635_100000183196 [0,1,0,0,0,0|3,0,0]=4 258 B9R0.1 CNC(=O)CCNC(=O)C 1626a_100102657272_100000183196 [0,1,0,0,0,0|3,0,0]=4 259 B9R0.1 CNC(=O)CCNC(=O)C 240690a_100000738227_100015343762 [0,1,0,0,0,0|3,0,0]=4 260 B9R0.1 CNC(=O)CCNC(=O)C 240690a_100102657272_100000183196 [0,1,0,0,0,0|3,0,0]=4 261 B9R0.1 CNC(=O)CCNC(=O)C 527a_100000738227_100103153847 [0,1,0,0,0,0|3,0,0]=4 262 B9R0.1 CNC(=O)CCNC(=O)C 527a_100102657272_100000183196 [0,1,0,0,0,0|3,0,0]=4 263 B9R0.1 CNC(=O)CCNC(=O)N 240690a_100102657272_100000181464 [0,1,0,0,0,0|3,0,0]=4 264 B9R0.1 CNC(=O)CCNC(=O)N 527a_100102657272_100000181464 [0,1,0,0,0,0|3,0,0]=4 265 B9R0.1 CNC(=O)CCSC(=O)C 1626a_100102657272_100000048949 [0,1,0,0,0,0|3,0,0]=4 266 B9R0.1 CNC(=O)CCSC(=O)C 240690a_100102657272_100000048949 [0,1,0,0,0,0|3,0,0]=4 267 B9R0.1 CNC(=O)CNCC(=O)N 2230a_100000693194_100000747473 [0,1,0,0,0,0|3,0,0]=4 268 B9R0.1 CNC(=O)CNCC(=O)N 2230a_100000711301_100000183359 [0,1,0,0,0,0|3,0,0]=4 269 B9R0.1 CNC(=O)CNCC(=O)O 269956a_100016091260_100000183359 [0,1,0,0,0,0|2,0,0]=3 270 B9R0.1 CNC(=O)COCC(=O)C 34a_100000211253_100000183359 [0,1,0,0,0,0|3,0,0]=4 271 B9R0.1 CNC(=O)COCC(=O)N 1626a_100102657272_100011219004 [0,1,0,0,0,0|3,0,0]=4 272 B9R0.1 CNC(=O)COCC(=O)N 240690a_100102657272_100011219004 [0,1,0,0,0,0|3,0,0]=4 273 B9R0.1 CNC(=O)COCC(=O)N 34a_100000750040_100000187820 [0,1,0,0,0,0|3,0,0]=4 274 B9R0.1 CNC(=O)COCC(=O)N 527a_100102657272_100011219004 [0,1,0,0,0,0|3,0,0]=4 275 B9R0.1 CNC(=O)COCC(=O)[O-] 34a_100000750040_100020667443 [0,1,0,0,0,0|2,0,1]=4 276 B9R0.1 CNC(=O)CSCC(=O)N 11a_106832991635_100000150265 [0,1,0,0,0,0|3,0,0]=4 277 B9R0.1 CNC(=O)CSCC(=O)N 240690a_100102657272_100000150265 [0,1,0,0,0,0|3,0,0]=4 278 B9R0.1 CNC(=O)CSCC(=O)N 527a_100102657272_100000150265 [0,1,0,0,0,0|3,0,0]=4 279 B9R0.1 CNC(=O)CSCC(=O)N 62a_100000183359_100000747473 [0,1,0,0,0,0|3,0,0]=4 280 B9R0.1 CNC(=O)CSCC(=O)N 62a_100000747473_100000183359 [0,1,0,0,0,0|3,0,0]=4 281 B9R0.1 CNC(=O)CSCC(=O)[O-] 62a_100000183359_100020667443 [0,1,0,0,0,0|2,0,1]=4 282 B9R0.1 CNC(=O)CSCC(=O)[O-] 62a_100020667443_100000183359 [0,1,0,0,0,0|2,0,1]=4 283 B9R0.1 CNC(=O)NCCC(=O)N 2708a_100102657272_100000740010 [0,1,0,0,0,0|3,0,0]=4 284 B9R0.1 CNC(=O)NCCC(=O)N 273464a_100000740010_100102657272 [0,1,0,0,0,0|3,0,0]=4 285 B9R0.1 CNC(=O)NCCC(=O)N 273464a_100102657272_100000740010 [0,1,0,0,0,0|3,0,0]=4 286 B9R0.1 CNC(=O)NCCC(=O)N 512a_106832991638_100000740010 [0,1,0,0,0,0|3,0,0]=4 287 B9R0.1 CNC(=O)OCCC(=O)C 1458a_100000070787_200011997002 [0,1,0,0,0,0|3,0,0]=4 288 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000070787_100011218270 [0,1,0,0,0,0|1,0,0]=2 289 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000239890_200000210301 [0,1,0,0,0,0|1,0,0]=2 290 B9R0.1 COC(=O)CCCC(=O)[13CH3] 1458a_100000239890_200025704644 [0,1,0,0,0,0|1,0,0]=2 291 B9R0.1 COC(=O)CCCN(C)C 2230a_100102631434_100011218270 [0,1,0,0,0,0|3,0,0]=4 292 B9R0.1 COC(=O)CCCN(C)C 269982a_100000739225_200000210301 [0,1,0,0,0,0|3,0,0]=4 293 B9R0.1 COC(=O)CCCN(C)C 269982a_100102631434_100011218270 [0,1,0,0,0,0|3,0,0]=4 294 B9R0.1 COC(=O)CCCN(C)[13CH3] 269982a_100000739225_200025704644 [0,1,0,0,0,0|3,0,0]=4 295 B9R0.1 COC(=O)CCNC(=O)C 188690a_100000683876_100015343762 [0,1,0,0,0,0|2,0,0]=3 296 B9R0.1 COC(=O)CNCC(=O)N 2230a_100000711301_100000747449 [0,1,0,0,0,0|2,0,0]=3 297 B9R0.1 COC(=O)CNCC(=O)O 269956a_100016091260_100000747449 [0,1,0,0,0,0|1,0,0]=2 298 B9R0.1 COC(=O)CNCC(C)O 2230a_100000210904_100000747449 [0,1,0,0,0,0|2,0,1]=4 299 B9R0.1 COC(=O)CNCC(C)O 34a_100000210904_100000747449 [0,1,0,0,0,0|2,0,1]=4 300 B9R0.1 COC(=O)COCC(=O)C 34a_100000211253_100000747449 [0,1,0,0,0,0|2,0,0]=3 301 B9R0.1 COC(=O)CSCC(=O)C 1458a_100000191316_200000210301 [0,1,0,0,0,0|2,0,0]=3 302 B9R0.1 COC(=O)CSCC(=O)N 62a_100000747449_100000747473 [0,1,0,0,0,0|2,0,0]=3 303 B9R0.1 COC(=O)CSCC(=O)N 62a_100000747473_100000747449 [0,1,0,0,0,0|2,0,0]=3 304 B9R0.1 COC(=O)CSCC(=O)[13CH3] 1458a_100000191316_200025704644 [0,1,0,0,0,0|2,0,0]=3 305 B9R0.1 COC(=O)CSCC(=O)[O-] 62a_100000747449_100020667443 [0,1,0,0,0,0|1,0,1]=3 306 B9R0.1 COC(=O)CSCC(=O)[O-] 62a_100020667443_100000747449 [0,1,0,0,0,0|1,0,1]=3 307 B9R0.1 COC(=O)CSCC(C)O 62a_100000747449_100011218427 [0,1,0,0,0,0|2,0,1]=4 308 B9R0.1 COC(=O)CSCC(C)O 62a_100011218427_100000747449 [0,1,0,0,0,0|2,0,1]=4 309 B9R0.1 COC(=O)CSC[C@@H](C)O 62a_100000747449_100009817552 [0,1,0,0,0,0|2,0,1]=4 310 B9R0.1 COC(=O)CSC[C@@H](C)O 62a_100009817552_100000747449 [0,1,0,0,0,0|2,0,1]=4 311 B9R0.1 COC(=O)CSC[N+](=O)[O-] 62a_100000747449_100000761209 [0,1,0,0,0,0|2,0,1]=4 312 B9R0.1 COC(C)CCCC(=O)[O-] 7a_100000761597_200000210301 [0,1,0,0,0,0|1,0,2]=4 313 B9R0.1 C[C@@H](CO)CNCC(=O)O 269956a_100016091260_100000059175 [0,1,0,0,0,0|2,0,1]=4 314 B9R0.1 NC(=O)CCCC(=O)CO 1458a_100000210174_100102525003 [0,1,0,0,0,0|1,0,0]=2 315 B9R0.1 NC(=O)CCNC(=O)CO 240690a_100000740010_100000210174 [0,1,0,0,0,0|2,0,0]=3 316 B9R0.1 NC(=O)CCNC(=O)CO 527a_100000740010_100000210174 [0,1,0,0,0,0|2,0,0]=3 317 B9R0.1 NC(=O)COCC(=O)CF 1458a_100011219004_100015361967 [0,1,0,0,0,0|3,0,0]=4 318 B9R0.1 NC(=O)NCCC(=O)CF 1458a_100000181464_100015361967 [0,1,0,0,0,0|3,0,0]=4 319 B9R0.1 NC(=O)NCCC(=O)CO 1458a_100000210174_200000034859 [0,1,0,0,0,0|2,0,0]=3 320 B9R0.1 NC(=O)OCCC(=O)CO 1458a_100000210174_200011214921 [0,1,0,0,0,0|2,0,0]=3 321 B9R0.1 O=C(CF)CCC[N+](=O)[O-] 1458a_100016109205_100015361967 [0,1,0,0,0,0|2,0,1]=4 322 B9R0.1 O=C(CO)CCC=C(F)F 1458a_100000210174_200009816681 [0,1,0,0,0,0|2,0,1]=4 323 B9R0.1 O=C(O)CNCC(O)CO 269956a_100016091260_100011219619 [0,1,0,0,0,0|1,0,2]=4 324 B9R0.1 O=C(O)CNC[C@@H](O)CF 269956a_100016091260_100015614560 [0,1,0,0,0,0|2,0,1]=4 325 B9R0.1 O=C(O)CNC[C@@H](O)CO 269956a_100016091260_100009815848 [0,1,0,0,0,0|1,0,2]=4 326 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,1,0,0,0,0|3,0,0]=4 327 B9R0.7 C=C(F)CN[C@@H](C)C(=O)O 269956a_100000743915_100000042424 [0,1,0,0,0,0|3,0,0]=4 328 B9R0.7 CC(=O)C(C)NCC(=O)N 2230a_100000711301_100009814033 [0,1,0,0,0,0|3,0,0]=4 329 B9R0.7 CC(=O)C(C)NCC(=O)O 269956a_100016091260_100009814033 [0,1,0,0,0,0|2,0,0]=3 330 B9R0.7 CC(=O)C(C)OCC(=O)N 34a_100000212229_100000187820 [0,1,0,0,0,0|3,0,0]=4 331 B9R0.7 CC(=O)C(C)OCC(=O)[O-] 34a_100000212229_100020667443 [0,1,0,0,0,0|2,0,1]=4 332 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100000747473_100009814033 [0,1,0,0,0,0|3,0,0]=4 333 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100009814033_100000747473 [0,1,0,0,0,0|3,0,0]=4 334 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100009814033_100020667443 [0,1,0,0,0,0|2,0,1]=4 335 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100009814033 [0,1,0,0,0,0|2,0,1]=4 336 B9R0.7 CC(=O)CCN(C)C(=O)C 1458a_100011216537_200000210301 [0,1,0,0,0,0|3,0,0]=4 337 B9R0.7 CC(=O)COC(C)C(=O)N 34a_100000211253_100000702099 [0,1,0,0,0,0|3,0,0]=4 338 B9R0.7 CC(=O)COC(F)C(=O)N 34a_100000211253_100009813875 [0,1,0,0,0,0|3,0,0]=4 339 B9R0.7 CC(=O)COC(F)C(=O)[O-] 34a_100000211253_100020610796 [0,1,0,0,0,0|2,0,1]=4 340 B9R0.7 CC(=O)N(C)CCC(=O)N 11a_100000730477_100015343762 [0,1,0,0,0,0|3,0,0]=4 341 B9R0.7 CC(=O)N(C)CCC(=O)N 240690a_100000730477_100015343762 [0,1,0,0,0,0|3,0,0]=4 342 B9R0.7 CC(=O)N(C)CCC(=O)N 527a_100000730477_100103153847 [0,1,0,0,0,0|3,0,0]=4 343 B9R0.7 CC(=O)N(C)CCC(=O)[13CH3] 1458a_100011216537_200025704644 [0,1,0,0,0,0|3,0,0]=4 344 B9R0.7 CC(=O)SC[C@@H](C)C(=O)C 1458a_200015407212_200000210301 [0,1,0,0,0,0|3,0,0]=4 345 B9R0.7 CC(=O)SC[C@@H](C)C(=O)[13CH3] 1458a_200015407212_200025704644 [0,1,0,0,0,0|3,0,0]=4 346 B9R0.7 CC(NCC(=O)N)C(=O)N 2230a_100000711301_100000702099 [0,1,0,0,0,0|3,0,0]=4 347 B9R0.7 CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218427 [0,1,0,0,0,0|2,0,1]=4 348 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000702099_100000747473 [0,1,0,0,0,0|3,0,0]=4 349 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000747473_100000702099 [0,1,0,0,0,0|3,0,0]=4 350 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100000702099_100020667443 [0,1,0,0,0,0|2,0,1]=4 351 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100020667443_100000702099 [0,1,0,0,0,0|2,0,1]=4 352 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 2230a_100000119354_100000747473 [0,1,0,0,0,0|3,0,0]=4 353 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 34a_100000119354_100000187820 [0,1,0,0,0,0|3,0,0]=4 354 B9R0.7 C[C@@H](NCC(=O)[O-])C(=O)N 34a_100000119354_100020667443 [0,1,0,0,0,0|2,0,1]=4 355 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 34a_100000731257_100000187820 [0,1,0,0,0,0|3,0,0]=4 356 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 7a_100000731257_100000187820 [0,1,0,0,0,0|3,0,0]=4 357 B9R0.7 C[C@@H](OCC(=O)[O-])C(=O)N 34a_100000731257_100020667443 [0,1,0,0,0,0|2,0,1]=4 358 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,1,0,0,0,0|2,0,0]=3 359 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,1,0,0,0,0|1,0,1]=3 360 B9R0.7 C[C@H](NC[C@@H](C)O)C(=O)O 269956a_100000743915_100009817552 [0,1,0,0,0,0|2,0,1]=4 361 B9R0.7 C[C@H](NC[N+](=O)[O-])C(=O)O 269956a_100000743915_100000761209 [0,1,0,0,0,0|2,0,1]=4 362 B9R0.7 C[C@H](OCC(=O)N)C(=O)[O-] 7a_217856618621_100000187820 [0,1,0,0,0,0|2,0,1]=4 363 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100009813875_100020667443 [0,1,0,0,0,0|2,0,1]=4 364 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100020667443_100009813875 [0,1,0,0,0,0|2,0,1]=4 365 B9R0.7 NC(=O)CNC(F)C(=O)N 2230a_100000711301_100009813875 [0,1,0,0,0,0|3,0,0]=4 366 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100000747473_100009813875 [0,1,0,0,0,0|3,0,0]=4 367 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100009813875_100000747473 [0,1,0,0,0,0|3,0,0]=4 368 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100000747473_100020610796 [0,1,0,0,0,0|2,0,1]=4 369 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100020610796_100000747473 [0,1,0,0,0,0|2,0,1]=4 370 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020610796_100020667443 [0,1,0,0,0,0|1,0,2]=4 371 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020667443_100020610796 [0,1,0,0,0,0|1,0,2]=4 372 B9R0.53 C=C(C)CN(C)CC(=O)O 269956a_100000746989_100000748629 [0,1,0,0,0,0|3,0,0]=4 373 B9R0.53 C=C(F)CN(C)CC(=O)O 269956a_100000746989_100000042424 [0,1,0,0,0,0|3,0,0]=4 374 B9R0.53 CC(O)CN(C)CC(=O)O 269956a_100000746989_100011218427 [0,1,0,0,0,0|2,0,1]=4 375 B9R0.53 CN(CC(=O)N)CC(=O)N 2230a_100000232323_200000210301 [0,1,0,0,0,0|3,0,0]=4 376 B9R0.53 CN(CC(=O)N)CC(=O)N 2230a_100000739694_100000747473 [0,1,0,0,0,0|3,0,0]=4 377 B9R0.53 CN(CC(=O)N)CC(=O)O 269956a_100000746989_100000187820 [0,1,0,0,0,0|2,0,0]=3 378 B9R0.53 CN(CC(=O)O)C[N+](=O)[O-] 269956a_100000746989_100000761209 [0,1,0,0,0,0|2,0,1]=4 379 B9R0.53 CN(CC(=O)[O-])CC(=O)O 269956a_100000746989_100020667443 [0,1,0,0,0,0|1,0,1]=3 380 B9R0.53 C[C@@H](O)CN(C)CC(=O)O 269956a_100000746989_100009817552 [0,1,0,0,0,0|2,0,1]=4 381 B9R0.53 NC(=O)CC(=O)CC(=O)N 1458a_100134613110_100000187820 [0,1,0,0,0,0|2,0,1]=4 382 B9R0.53 NC(=O)CC(=O)CC(=O)[O-] 1458a_100134613110_100020667443 [0,1,0,0,0,0|1,0,2]=4 383 B9R0.53 [13CH3]N(CC(=O)N)CC(=O)N 2230a_100000232323_200025704644 [0,1,0,0,0,0|3,0,0]=4 384 B9R0.56 CC(=O)CCCS(=O)(=O)C 1458a_100000070787_100000754308 [0,1,0,0,0,0|2,0,1]=4 385 B9R0.56 CC(=O)CCCS(=O)(=O)N 1458a_100000070787_100000750626 [0,1,0,0,0,0|2,0,1]=4 386 B9R0.56 CC(=O)CCCS(=O)(=O)N 1458a_100000739357_200000210301 [0,1,0,0,0,0|2,0,1]=4 387 B9R0.56 CC(=O)CCCS(=O)(=O)[O-] 1458a_100000070787_100009813499 [0,1,0,0,0,0|2,0,1]=4 388 B9R0.56 CC(C)(O)CNCC(=O)O 269956a_100016091260_100000764493 [0,1,0,0,0,0|2,0,1]=4 389 B9R0.56 NS(=O)(=O)CNCC(=O)O 269956a_100016091260_100000741382 [0,1,0,0,0,0|2,0,1]=4 390 B9R0.56 O=C(O)CNCS(=O)(=O)[O-] 269956a_100016091260_100009817235 [0,1,0,0,0,0|2,0,1]=4 391 B9R0.56 [13CH3]C(=O)CCCS(=O)(=O)N 1458a_100000739357_200025704644 [0,1,0,0,0,0|2,0,1]=4 392 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [0,0,0,1,0,0|2,0,0]=3 393 B9R1.35 CC(=O)C1CCC(C1)O 1458a_100000688591_200000210301 [0,0,0,1,0,0|2,0,1]=4 394 B9R1.35 CC(=O)C1CNC(=O)C1 1458a_100000747279_200000210301 [0,0,0,1,0,0|3,0,0]=4 395 B9R1.35 CC(=O)C1CNC(=O)N1 1458a_100000033324_200000210301 [0,0,0,1,0,0|3,0,0]=4 396 B9R1.35 CC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200000210301 [0,0,0,1,0,0|1,0,0]=2 397 B9R1.35 CC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200000210301 [0,0,0,1,0,0|3,0,0]=4 398 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [0,0,0,1,0,0|2,0,0]=3 399 B9R1.35 [13CH3]C(=O)C1CCC(C1)O 1458a_100000688591_200025704644 [0,0,0,1,0,0|2,0,1]=4 400 B9R1.35 [13CH3]C(=O)C1CNC(=O)C1 1458a_100000747279_200025704644 [0,0,0,1,0,0|3,0,0]=4 401 B9R1.35 [13CH3]C(=O)C1CNC(=O)N1 1458a_100000033324_200025704644 [0,0,0,1,0,0|3,0,0]=4 402 B9R1.35 [13CH3]C(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200025704644 [0,0,0,1,0,0|1,0,0]=2 403 B9R1.35 [13CH3]C(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200025704644 [0,0,0,1,0,0|3,0,0]=4 404 B9R1.53 CC(=O)CC1CC(=O)C1 1458a_100000070787_100009874392 [0,0,0,1,0,0|2,0,0]=3 405 B9R1.53 CN1CC(C1)CC(=O)O 269956a_100016993960_200000210301 [0,0,0,1,0,0|3,0,0]=4 406 B9R1.53 [13CH3]N1CC(C1)CC(=O)O 269956a_100016993960_200025704644 [0,0,0,1,0,0|3,0,0]=4 407 B9R1.85 CC(=O)CCCC1CO1 1458a_100000070787_100000733510 [0,0,0,1,0,0|2,0,1]=4 408 B9R1.85 O=C(O)CNCC1CO1 269956a_100016091260_102125554688 [0,0,0,1,0,0|2,0,1]=4 409 B9R1.85 O=C(O)CNC[C@@H]1CO1 269956a_100016091260_100000745022 [0,0,0,1,0,0|2,0,1]=4 410 B7R0.6 C=C(C)CCC(=O)C 1458a_100000070787_100000730704 [0,0,0,0,1,0|3,0,0]=4 411 B7R0.6 C=C(C)CCC(=O)C 1458a_200000688413_200000210301 [0,0,0,0,1,0|3,0,0]=4 412 B7R0.6 C=C(C)CCC(=O)[13CH3] 1458a_200000688413_200025704644 [0,0,0,0,1,0|3,0,0]=4 413 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,0,0,0,1,0|2,0,0]=3 414 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [0,0,0,0,1,0|2,0,1]=4 415 B7R0.6 CC(=O)CC[N+](=O)[O-] 1458a_200000064761_200000210301 [0,0,0,0,1,0|2,0,1]=4 416 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [0,0,0,0,1,0|3,0,0]=4 417 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [0,0,0,0,1,0|3,0,0]=4 418 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [0,0,0,0,1,0|3,0,0]=4 419 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [0,0,0,0,1,0|3,0,0]=4 420 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [0,0,0,0,1,0|3,0,0]=4 421 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [0,0,0,0,1,0|3,0,0]=4 422 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [0,0,0,0,1,0|3,0,0]=4 423 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [0,0,0,0,1,0|3,0,0]=4 424 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [0,0,0,0,1,0|3,0,0]=4 425 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [0,0,0,0,1,0|3,0,0]=4 426 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,0,0,0,1,0|2,0,0]=3 427 B7R0.6 [13CH3]C(=O)CC[N+](=O)[O-] 1458a_200000064761_200025704644 [0,0,0,0,1,0|2,0,1]=4 428 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [0,0,0,0,1,0|3,0,0]=4 429 B9R0.55 C=C(Br)CCOCC(=O)N 34a_100009813270_100000187820 [0,0,0,0,0,1|3,0,0]=4 430 B9R0.55 C=C(Br)CCOCC(=O)[O-] 34a_100009813270_100020667443 [0,0,0,0,0,1|2,0,1]=4 431 B9R0.55 C=C(C)CCNCC(=O)N 2230a_100000711301_100000730704 [0,0,0,0,0,1|3,0,0]=4 432 B9R0.55 C=C(C)CCNCC(=O)O 269956a_100016091260_100000730704 [0,0,0,0,0,1|2,0,0]=3 433 B9R0.55 C=C(C)CCOCC(=O)C 34a_100000211253_100000730704 [0,0,0,0,0,1|3,0,0]=4 434 B9R0.55 C=C(C)CCOCC(=O)N 34a_100000764851_100000187820 [0,0,0,0,0,1|3,0,0]=4 435 B9R0.55 C=C(C)CCOCC(=O)[O-] 34a_100000764851_100020667443 [0,0,0,0,0,1|2,0,1]=4 436 B9R0.55 C=C(C)CCSCC(=O)N 62a_100000730704_100000747473 [0,0,0,0,0,1|3,0,0]=4 437 B9R0.55 C=C(C)CCSCC(=O)N 62a_100000747473_100000730704 [0,0,0,0,0,1|3,0,0]=4 438 B9R0.55 C=C(C)CCSCC(=O)[O-] 62a_100000730704_100020667443 [0,0,0,0,0,1|2,0,1]=4 439 B9R0.55 C=C(C)CCSCC(=O)[O-] 62a_100020667443_100000730704 [0,0,0,0,0,1|2,0,1]=4 440 B9R0.55 C=C(C)CNOCC(=O)O 269956a_100000106656_100000748629 [0,0,0,0,0,1|3,0,0]=4 441 B9R0.55 C=C(C)COCCC(=O)C 34a_100000759926_100000748629 [0,0,0,0,0,1|3,0,0]=4 442 B9R0.55 C=C(C)COCCC(=O)C 7a_100000759926_100000748629 [0,0,0,0,0,1|3,0,0]=4 443 B9R0.55 C=C(C)COCCC(=O)N 34a_100000210245_100000731001 [0,0,0,0,0,1|3,0,0]=4 444 B9R0.55 C=C(C)COCCC(=O)N 34a_100000757172_100000748629 [0,0,0,0,0,1|3,0,0]=4 445 B9R0.55 C=C(C)COCCC(=O)N 7a_100000757172_100000748629 [0,0,0,0,0,1|3,0,0]=4 446 B9R0.55 C=C(C)CSCCC(=O)C 62a_100000053229_100000211660 [0,0,0,0,0,1|3,0,0]=4 447 B9R0.55 C=C(C)CSCCC(=O)C 62a_100000748629_100000053229 [0,0,0,0,0,1|3,0,0]=4 448 B9R0.55 C=C(C)CSCCC(=O)N 62a_100000744528_100000211660 [0,0,0,0,0,1|3,0,0]=4 449 B9R0.55 C=C(C)CSCCC(=O)N 62a_100000748629_100000744528 [0,0,0,0,0,1|3,0,0]=4 450 B9R0.55 C=C(F)CNOCC(=O)O 269956a_100000106656_100000042424 [0,0,0,0,0,1|3,0,0]=4 451 B9R0.55 C=C(F)COCCC(=O)C 34a_100000759926_100009893438 [0,0,0,0,0,1|3,0,0]=4 452 B9R0.55 C=C(F)COCCC(=O)C 7a_100000759926_100000042424 [0,0,0,0,0,1|3,0,0]=4 453 B9R0.55 C=C(F)COCCC(=O)N 34a_100000757172_100009893438 [0,0,0,0,0,1|3,0,0]=4 454 B9R0.55 C=C(F)COCCC(=O)N 34a_200010262243_100000731001 [0,0,0,0,0,1|3,0,0]=4 455 B9R0.55 C=C(F)COCCC(=O)N 7a_100000757172_100000042424 [0,0,0,0,0,1|3,0,0]=4 456 B9R0.55 C=C(F)CSCCC(=O)C 62a_100000042424_100000053229 [0,0,0,0,0,1|3,0,0]=4 457 B9R0.55 C=C(F)CSCCC(=O)C 62a_100000053229_100000042424 [0,0,0,0,0,1|3,0,0]=4 458 B9R0.55 C=C(F)CSCCC(=O)N 62a_100000042424_100000744528 [0,0,0,0,0,1|3,0,0]=4 459 B9R0.55 C=C(F)CSCCC(=O)N 62a_100000744528_100000042424 [0,0,0,0,0,1|3,0,0]=4 460 B9R0.55 CC(=CCNCC(=O)O)C 269956a_100016091260_100000761012 [0,0,0,0,0,1|2,0,1]=4 461 B9R0.55 CC(=O)CCCCB(O)O 1458a_100000070787_200009817182 [0,0,0,0,0,1|2,0,1]=4 462 B9R0.55 CC(=O)CCCCC(=O)C 1458a_100000070787_100000735457 [0,0,0,0,0,1|2,0,0]=3 463 B9R0.55 CC(=O)CCCN=C(N)N 1458a_100000034108_200000210301 [0,0,0,0,0,1|3,0,0]=4 464 B9R0.55 CC(=O)CCCNC(=O)C 1458a_100000194741_200000210301 [0,0,0,0,0,1|2,0,0]=3 465 B9R0.55 CC(=O)CCCOC(=O)C 1458a_100000070787_100000042594 [0,0,0,0,0,1|2,0,0]=3 466 B9R0.55 CC(=O)CCCOC(=S)C 1458a_100000070787_200135323944 [0,0,0,0,0,1|2,1,0]=4 467 B9R0.55 CC(=O)CCCSC(=O)C 1458a_100000070787_100000038929 [0,0,0,0,0,1|2,0,0]=3 468 B9R0.55 CC(=O)CCNCC(=O)O 269956a_100016091260_100000053229 [0,0,0,0,0,1|1,0,0]=2 469 B9R0.55 CC(=O)CCOCC(=O)N 1458a_100000070787_100000076697 [0,0,0,0,0,1|2,0,0]=3 470 B9R0.55 CC(=O)CCOCC(=O)N 34a_100000759926_100000187820 [0,0,0,0,0,1|2,0,0]=3 471 B9R0.55 CC(=O)CCOCC(=O)N 7a_100000759926_100000187820 [0,0,0,0,0,1|2,0,0]=3 472 B9R0.55 CC(=O)CCOCC(=O)[O-] 34a_100000759926_100020667443 [0,0,0,0,0,1|1,0,1]=3 473 B9R0.55 CC(=O)CCOCC(C)O 34a_100000759926_100011218427 [0,0,0,0,0,1|2,0,1]=4 474 B9R0.55 CC(=O)CCOCC(C)O 7a_100000759926_100011218427 [0,0,0,0,0,1|2,0,1]=4 475 B9R0.55 CC(=O)CCOC[C@@H](C)O 34a_100000759926_100009817552 [0,0,0,0,0,1|2,0,1]=4 476 B9R0.55 CC(=O)CCOC[C@@H](C)O 7a_100000759926_100009817552 [0,0,0,0,0,1|2,0,1]=4 477 B9R0.55 CC(=O)CCOC[N+](=O)[O-] 34a_100000759926_100000761209 [0,0,0,0,0,1|2,0,1]=4 478 B9R0.55 CC(=O)CCSCC(=O)N 1458a_100000148550_200000210301 [0,0,0,0,0,1|2,0,0]=3 479 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000053229_100000747473 [0,0,0,0,0,1|2,0,0]=3 480 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000747473_100000053229 [0,0,0,0,0,1|2,0,0]=3 481 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100000053229_100020667443 [0,0,0,0,0,1|1,0,1]=3 482 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100020667443_100000053229 [0,0,0,0,0,1|1,0,1]=3 483 B9R0.55 CC(=O)CCSCC(C)O 62a_100000053229_100011218427 [0,0,0,0,0,1|2,0,1]=4 484 B9R0.55 CC(=O)CCSCC(C)O 62a_100011218427_100000053229 [0,0,0,0,0,1|2,0,1]=4 485 B9R0.55 CC(=O)CCSC[C@@H](C)O 62a_100000053229_100009817552 [0,0,0,0,0,1|2,0,1]=4 486 B9R0.55 CC(=O)CCSC[C@@H](C)O 62a_100009817552_100000053229 [0,0,0,0,0,1|2,0,1]=4 487 B9R0.55 CC(=O)CCSC[N+](=O)[O-] 62a_100000053229_100000761209 [0,0,0,0,0,1|2,0,1]=4 488 B9R0.55 CC(=O)COCCC(=O)N 34a_100000211253_100000731001 [0,0,0,0,0,1|2,0,0]=3 489 B9R0.55 CC(=O)COCCC(C)O 34a_100000211253_100012276601 [0,0,0,0,0,1|2,0,1]=4 490 B9R0.55 CC(=O)COCOC(=O)C 34a_100000211253_100009813279 [0,0,0,0,0,1|3,0,0]=4 491 B9R0.55 CC(=O)NCCCC(=O)N 240690a_100000739312_100015343762 [0,0,0,0,0,1|2,0,0]=3 492 B9R0.55 CC(=O)NCCCC(=O)N 527a_100000739312_100103153847 [0,0,0,0,0,1|2,0,0]=3 493 B9R0.55 CC(=O)NCCCC(=O)[13CH3] 1458a_100000194741_200025704644 [0,0,0,0,0,1|2,0,0]=3 494 B9R0.55 CC(=O)NCCCS(=O)C 11a_200000753449_100015343762 [0,0,0,0,0,1|3,0,0]=4 495 B9R0.55 CC(=O)NCCCS(=O)C 240690a_200000753449_100015343762 [0,0,0,0,0,1|3,0,0]=4 496 B9R0.55 CC(=O)NCCCS(=O)C 527a_200000753449_100103153847 [0,0,0,0,0,1|3,0,0]=4 497 B9R0.55 CC(=O)NCCNC(=O)C 240690a_100000209853_100015343762 [0,0,0,0,0,1|3,0,0]=4 498 B9R0.55 CC(=O)NCCNC(=O)C 527a_100000209853_100103153847 [0,0,0,0,0,1|3,0,0]=4 499 B9R0.55 CC(=O)NCCNC(=O)N 240690a_100020590234_100015343762 [0,0,0,0,0,1|3,0,0]=4 500 B9R0.55 CC(=O)NCCNC(=O)N 527a_100020590234_100103153847 [0,0,0,0,0,1|3,0,0]=4 501 B9R0.55 CC(=O)NCCOC(=O)C 11a_100000724843_100015343762 [0,0,0,0,0,1|3,0,0]=4 502 B9R0.55 CC(=O)NCCOC(=O)C 240690a_100000724843_100015343762 [0,0,0,0,0,1|3,0,0]=4 503 B9R0.55 CC(=O)NCCOC(=O)C 527a_100000724843_100103153847 [0,0,0,0,0,1|3,0,0]=4 504 B9R0.55 CC(=O)NCCSC(=O)C 11a_100020647217_100015343762 [0,0,0,0,0,1|3,0,0]=4 505 B9R0.55 CC(=O)NCCSC(=O)C 240690a_100020647217_100015343762 [0,0,0,0,0,1|3,0,0]=4 506 B9R0.55 CC(=O)NCCSC(=O)C 527a_100020647217_100103153847 [0,0,0,0,0,1|3,0,0]=4 507 B9R0.55 CC(=O)OCNCC(=O)O 269956a_100016091260_100000076356 [0,0,0,0,0,1|2,0,0]=3 508 B9R0.55 CC(=O)OCSCC(=O)N 62a_100000076356_100000747473 [0,0,0,0,0,1|3,0,0]=4 509 B9R0.55 CC(=O)OCSCC(=O)N 62a_100000747473_100000076356 [0,0,0,0,0,1|3,0,0]=4 510 B9R0.55 CC(=O)OCSCC(=O)[O-] 62a_100000076356_100020667443 [0,0,0,0,0,1|2,0,1]=4 511 B9R0.55 CC(=O)OCSCC(=O)[O-] 62a_100020667443_100000076356 [0,0,0,0,0,1|2,0,1]=4 512 B9R0.55 CC(C)CCNCC(=O)O 269956a_100016091260_100000210312 [0,0,0,0,0,1|2,0,1]=4 513 B9R0.55 CC(O)CCNCC(=O)N 2230a_100000711301_100012276601 [0,0,0,0,0,1|2,0,1]=4 514 B9R0.55 CC(O)CCNCC(=O)N 2230a_200000755665_100000747473 [0,0,0,0,0,1|2,0,1]=4 515 B9R0.55 CC(O)CCNCC(=O)O 269956a_100016091260_100012276601 [0,0,0,0,0,1|1,0,1]=3 516 B9R0.55 CC(O)CCSCC(=O)N 62a_100000747473_100012276601 [0,0,0,0,0,1|2,0,1]=4 517 B9R0.55 CC(O)CCSCC(=O)N 62a_100012276601_100000747473 [0,0,0,0,0,1|2,0,1]=4 518 B9R0.55 CC(O)CCSCC(=O)[O-] 62a_100012276601_100020667443 [0,0,0,0,0,1|1,0,2]=4 519 B9R0.55 CC(O)CCSCC(=O)[O-] 62a_100020667443_100012276601 [0,0,0,0,0,1|1,0,2]=4 520 B9R0.55 CC(O)CNCCC(=O)N 2230a_100000210904_100000744528 [0,0,0,0,0,1|2,0,1]=4 521 B9R0.55 CC(O)CNCCC(=O)N 34a_100000210904_100000731001 [0,0,0,0,0,1|2,0,1]=4 522 B9R0.55 CC(O)CNOCC(=O)O 269956a_100000106656_100011218427 [0,0,0,0,0,1|2,0,1]=4 523 B9R0.55 CC(O)COCCC(=O)N 34a_100000757172_100011218427 [0,0,0,0,0,1|2,0,1]=4 524 B9R0.55 CC(O)COCCC(=O)N 7a_100000757172_100011218427 [0,0,0,0,0,1|2,0,1]=4 525 B9R0.55 CC(O)CSCCC(=O)N 62a_100000744528_100011218427 [0,0,0,0,0,1|2,0,1]=4 526 B9R0.55 CC(O)CSCCC(=O)N 62a_100011218427_100000744528 [0,0,0,0,0,1|2,0,1]=4 527 B9R0.55 CN(C)CCNCC(=O)O 269956a_100016091260_100000755713 [0,0,0,0,0,1|3,0,0]=4 528 B9R0.55 C[C@@H](O)CNOCC(=O)O 269956a_100000106656_100009817552 [0,0,0,0,0,1|2,0,1]=4 529 B9R0.55 C[C@@H](O)COCCC(=O)N 34a_100000757172_100009817552 [0,0,0,0,0,1|2,0,1]=4 530 B9R0.55 C[C@@H](O)COCCC(=O)N 7a_100000757172_100009817552 [0,0,0,0,0,1|2,0,1]=4 531 B9R0.55 C[C@@H](O)CSCCC(=O)N 62a_100000744528_100009817552 [0,0,0,0,0,1|2,0,1]=4 532 B9R0.55 C[C@@H](O)CSCCC(=O)N 62a_100009817552_100000744528 [0,0,0,0,0,1|2,0,1]=4 533 B9R0.55 NC(=O)CCNCC(=O)N 2230a_100000711301_100000744528 [0,0,0,0,0,1|2,0,0]=3 534 B9R0.55 NC(=O)CCNCC(=O)O 269956a_100016091260_100000744528 [0,0,0,0,0,1|1,0,0]=2 535 B9R0.55 NC(=O)CCOCC(=O)N 34a_100000757172_100000187820 [0,0,0,0,0,1|2,0,0]=3 536 B9R0.55 NC(=O)CCOCC(=O)N 7a_100000757172_100000187820 [0,0,0,0,0,1|2,0,0]=3 537 B9R0.55 NC(=O)CCOCC(=O)[O-] 34a_100000757172_100020667443 [0,0,0,0,0,1|1,0,1]=3 538 B9R0.55 NC(=O)CCOC[N+](=O)[O-] 34a_100000757172_100000761209 [0,0,0,0,0,1|2,0,1]=4 539 B9R0.55 NC(=O)CCSCC(=O)N 62a_100000744528_100000747473 [0,0,0,0,0,1|2,0,0]=3 540 B9R0.55 NC(=O)CCSCC(=O)N 62a_100000747473_100000744528 [0,0,0,0,0,1|2,0,0]=3 541 B9R0.55 NC(=O)CCSCC(=O)[O-] 62a_100000744528_100020667443 [0,0,0,0,0,1|1,0,1]=3 542 B9R0.55 NC(=O)CCSCC(=O)[O-] 62a_100020667443_100000744528 [0,0,0,0,0,1|1,0,1]=3 543 B9R0.55 NC(=O)CCSC[N+](=O)[O-] 62a_100000744528_100000761209 [0,0,0,0,0,1|2,0,1]=4 544 B9R0.55 NC(=O)CNOCC(=O)O 269956a_100000106656_100000187820 [0,0,0,0,0,1|2,0,0]=3 545 B9R0.55 O=C(O)CONC[N+](=O)[O-] 269956a_100000106656_100000761209 [0,0,0,0,0,1|2,0,1]=4 546 B9R0.55 O=C([O-])CNOCC(=O)O 269956a_100000106656_100020667443 [0,0,0,0,0,1|1,0,1]=3 547 B9R0.55 [13CH3]C(=O)CCCN=C(N)N 1458a_100000034108_200025704644 [0,0,0,0,0,1|3,0,0]=4 548 B9R0.55 [13CH3]C(=O)CCSCC(=O)N 1458a_100000148550_200025704644 [0,0,0,0,0,1|2,0,0]=3 549 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [2,0,0,0,0,0|1,0,1]=4 550 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [2,0,0,0,0,0|1,0,1]=4 551 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [2,0,0,0,0,0|1,0,1]=4 552 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [2,0,0,0,0,0|2,0,0]=4 553 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [2,0,0,0,0,0|1,0,0]=3 554 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [2,0,0,0,0,0|2,0,0]=4 555 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [2,0,0,0,0,0|2,0,0]=4 556 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [2,0,0,0,0,0|1,0,1]=4 557 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [2,0,0,0,0,0|1,0,1]=4 558 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [2,0,0,0,0,0|1,0,1]=4 559 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [2,0,0,0,0,0|1,0,1]=4 560 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [2,0,0,0,0,0|2,0,0]=4 561 B6R0.6 C=CCNCC=O 2230a_100020586998_200015260668 [2,0,0,0,0,0|2,0,0]=4 562 B6R0.6 C=CCOCC=O 34a_200000210373_200009817547 [2,0,0,0,0,0|2,0,0]=4 563 B6R0.6 C=CCSCC=O 62a_100000210623_200015260668 [2,0,0,0,0,0|2,0,0]=4 564 B6R0.6 C=CCSCC=O 62a_200015260668_100000210623 [2,0,0,0,0,0|2,0,0]=4 565 B6R0.6 CNCCCC=O 2230a_106832991635_200011292268 [2,0,0,0,0,0|2,0,0]=4 566 B6R0.6 CNCCCC=O 7a_106832991635_200011292268 [2,0,0,0,0,0|2,0,0]=4 567 B6R0.6 CSCCCC=O 62a_200000210301_200011292268 [2,0,0,0,0,0|2,0,0]=4 568 B6R0.6 CSCCCC=O 62a_200011292268_200000210301 [2,0,0,0,0,0|2,0,0]=4 569 B6R0.6 O=CCNCCO 2230a_100016997473_200015260668 [2,0,0,0,0,0|1,0,1]=4 570 B6R0.6 O=CCNCCO 34a_100016990907_200009817547 [2,0,0,0,0,0|1,0,1]=4 571 B6R0.6 O=CCSCC=O 62a_200015260668_200015260668 [2,0,0,0,0,0|1,0,0]=3 572 B6R0.6 O=CCSCCO 62a_100000211926_200015260668 [2,0,0,0,0,0|1,0,1]=4 573 B6R0.6 O=CCSCCO 62a_200015260668_100000211926 [2,0,0,0,0,0|1,0,1]=4 574 B6R0.6 [13CH3]SCCCC=O 62a_200011292268_200025704644 [2,0,0,0,0,0|2,0,0]=4 575 B6R0.6 [13CH3]SCCCC=O 62a_200025704644_200011292268 [2,0,0,0,0,0|2,0,0]=4 576 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [1,1,0,0,0,0|2,0,0]=4 577 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [1,1,0,0,0,0|2,0,0]=4 578 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [1,1,0,0,0,0|2,0,0]=4 579 B8R0.5 CN(CC=O)CC(=O)N 2230a_100000739694_200015260668 [1,1,0,0,0,0|2,0,0]=4 580 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [1,1,0,0,0,0|1,0,0]=3 581 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [1,1,0,0,0,0|1,0,1]=4 582 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [1,1,0,0,0,0|1,0,1]=4 583 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [1,1,0,0,0,0|2,0,0]=4 584 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [1,1,0,0,0,0|1,0,1]=4 585 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [1,1,0,0,0,0|2,0,0]=4 586 B8R0.6 C#CC(=O)CCCC=C 1458a_100000211873_100000757094 [1,1,0,0,0,0|2,0,0]=4 587 B8R0.6 C#CC(=O)CCCCO 1458a_100000211873_100000210776 [1,1,0,0,0,0|1,0,1]=4 588 B8R0.6 C#CCCCC(=O)CO 1458a_100000210174_100000731252 [1,1,0,0,0,0|1,0,1]=4 589 B8R0.6 C=CC(=O)CCCCO 1458a_100000185746_100000210776 [1,1,0,0,0,0|1,0,1]=4 590 B8R0.6 C=CCCCC(=O)C=C 1458a_100000185746_100000757094 [1,1,0,0,0,0|2,0,0]=4 591 B8R0.6 C=CCCCC(=O)CC 1458a_100000210414_100000757094 [1,1,0,0,0,0|2,0,0]=4 592 B8R0.6 C=CCCCC(=O)CC 1458a_100000766728_100000210202 [1,1,0,0,0,0|2,0,0]=4 593 B8R0.6 C=CCCCC(=O)CF 1458a_100000766728_100015361967 [1,1,0,0,0,0|2,0,0]=4 594 B8R0.6 C=CCCCC(=O)CO 1458a_100000210174_100000757094 [1,1,0,0,0,0|1,0,0]=3 595 B8R0.6 C=CCCCC(=O)NC 11a_106832991635_100000766728 [1,1,0,0,0,0|2,0,0]=4 596 B8R0.6 C=CCCCC(=O)NC 1626a_100102657272_100000766728 [1,1,0,0,0,0|2,0,0]=4 597 B8R0.6 C=CCCCC(=O)NC 240690a_100102657272_100000766728 [1,1,0,0,0,0|2,0,0]=4 598 B8R0.6 C=CCCCC(=O)NC 527a_100102657272_100000766728 [1,1,0,0,0,0|2,0,0]=4 599 B8R0.6 C=CCCNC(=O)CO 240690a_100015191253_100000210174 [1,1,0,0,0,0|2,0,0]=4 600 B8R0.6 C=CCCNC(=O)CO 527a_100015191253_100000210174 [1,1,0,0,0,0|2,0,0]=4 601 B8R0.6 C=CCNCC(=O)OC 2230a_100020586998_100000747449 [1,1,0,0,0,0|2,0,0]=4 602 B8R0.6 C=CCOCC(=O)OC 34a_200000210373_100000747449 [1,1,0,0,0,0|2,0,0]=4 603 B8R0.6 C=CCSCC(=O)OC 62a_100000210623_100000747449 [1,1,0,0,0,0|2,0,0]=4 604 B8R0.6 C=CCSCC(=O)OC 62a_100000747449_100000210623 [1,1,0,0,0,0|2,0,0]=4 605 B8R0.6 C=COCCC(=O)CO 1458a_100000210174_100000039644 [1,1,0,0,0,0|2,0,0]=4 606 B8R0.6 CCC(=O)CCCCO 1458a_100000210414_100000210776 [1,1,0,0,0,0|1,0,1]=4 607 B8R0.6 CCC(=O)CCCCO 1458a_100000695505_100000210202 [1,1,0,0,0,0|1,0,1]=4 608 B8R0.6 CCC(=O)COCC=O 34a_100000725409_200009817547 [1,1,0,0,0,0|2,0,0]=4 609 B8R0.6 CCC(=O)CSCC=O 62a_100000747405_200015260668 [1,1,0,0,0,0|2,0,0]=4 610 B8R0.6 CCC(=O)CSCC=O 62a_200015260668_100000747405 [1,1,0,0,0,0|2,0,0]=4 611 B8R0.6 CCCCCC(=O)CO 1458a_100000210174_100000210326 [1,1,0,0,0,0|1,0,1]=4 612 B8R0.6 CNC(=O)CCCCO 1626a_100102657272_100000695505 [1,1,0,0,0,0|1,0,1]=4 613 B8R0.6 CNC(=O)CNCC=O 2230a_100000693194_200015260668 [1,1,0,0,0,0|2,0,0]=4 614 B8R0.6 CNC(=O)COCC=O 34a_100000750040_200009817547 [1,1,0,0,0,0|2,0,0]=4 615 B8R0.6 CNC(=O)CSCC=O 62a_100000183359_200015260668 [1,1,0,0,0,0|2,0,0]=4 616 B8R0.6 CNC(=O)CSCC=O 62a_200015260668_100000183359 [1,1,0,0,0,0|2,0,0]=4 617 B8R0.6 CNCCCC(=O)OC 2230a_106832991635_100011218270 [1,1,0,0,0,0|2,0,0]=4 618 B8R0.6 CNCCCC(=O)OC 34a_100102657272_100000742333 [1,1,0,0,0,0|2,0,0]=4 619 B8R0.6 CNCCCC(=O)OC 7a_106832991635_100011218270 [1,1,0,0,0,0|2,0,0]=4 620 B8R0.6 COC(=O)CCCSC 62a_100011218270_200000210301 [1,1,0,0,0,0|2,0,0]=4 621 B8R0.6 COC(=O)CCCSC 62a_200000210301_100011218270 [1,1,0,0,0,0|2,0,0]=4 622 B8R0.6 COC(=O)CCCS[13CH3] 62a_100011218270_200025704644 [1,1,0,0,0,0|2,0,0]=4 623 B8R0.6 COC(=O)CCCS[13CH3] 62a_200025704644_100011218270 [1,1,0,0,0,0|2,0,0]=4 624 B8R0.6 COC(=O)CNCCO 2230a_100016997473_100000747449 [1,1,0,0,0,0|1,0,1]=4 625 B8R0.6 COC(=O)CNCCO 34a_100016990907_100000747449 [1,1,0,0,0,0|1,0,1]=4 626 B8R0.6 COC(=O)CSCC=O 62a_100000747449_200015260668 [1,1,0,0,0,0|1,0,0]=3 627 B8R0.6 COC(=O)CSCC=O 62a_200015260668_100000747449 [1,1,0,0,0,0|1,0,0]=3 628 B8R0.6 COC(=O)CSCCO 62a_100000211926_100000747449 [1,1,0,0,0,0|1,0,1]=4 629 B8R0.6 COC(=O)CSCCO 62a_100000747449_100000211926 [1,1,0,0,0,0|1,0,1]=4 630 B8R0.6 COCCCC(=O)CO 1458a_100000210174_100000740836 [1,1,0,0,0,0|2,0,0]=4 631 B8R0.6 COCCCC(=O)OC 34a_100138415774_100000742333 [1,1,0,0,0,0|2,0,0]=4 632 B8R0.6 N#CCCCC(=O)CO 1458a_100000210174_100000211468 [1,1,0,0,0,0|1,0,1]=4 633 B8R0.6 O=C(CF)CCCCO 1458a_100000695505_100015361967 [1,1,0,0,0,0|1,0,1]=4 634 B8R0.6 O=C(CO)CCCCF 1458a_100000210174_100000729493 [1,1,0,0,0,0|1,0,1]=4 635 B8R0.6 O=C(CO)CCCCO 1458a_100000210174_100000210776 [1,1,0,0,0,0|0,0,1]=3 636 B8R0.6 O=C(CO)NCCCO 240690a_100000182051_100000210174 [1,1,0,0,0,0|1,0,1]=4 637 B8R0.6 O=C(CO)NCCCO 527a_100000182051_100000210174 [1,1,0,0,0,0|1,0,1]=4 638 B8R0.7 C#CCCNCC(=O)O 269956a_100016091260_100000688953 [1,1,0,0,0,0|1,0,1]=4 639 B8R0.7 C/C=C/CNCC(=O)O 269956a_100016091260_100102629194 [1,1,0,0,0,0|1,0,1]=4 640 B8R0.7 C=C(Br)CCOCC=O 34a_100009813270_200009817547 [1,1,0,0,0,0|2,0,0]=4 641 B8R0.7 C=C(C)CCOCC=O 34a_100000764851_200009817547 [1,1,0,0,0,0|2,0,0]=4 642 B8R0.7 C=C(C)CCSCC=O 62a_100000730704_200015260668 [1,1,0,0,0,0|2,0,0]=4 643 B8R0.7 C=C(C)CCSCC=O 62a_200015260668_100000730704 [1,1,0,0,0,0|2,0,0]=4 644 B8R0.7 C=CCCCCC(=O)C 1458a_100000070787_100011215482 [1,1,0,0,0,0|2,0,0]=4 645 B8R0.7 C=CCCCCC(=O)C 1458a_100011215552_200000210301 [1,1,0,0,0,0|2,0,0]=4 646 B8R0.7 C=CCCCCC(=O)[13CH3] 1458a_100011215552_200025704644 [1,1,0,0,0,0|2,0,0]=4 647 B8R0.7 C=CCCCNC(=O)C 11a_100000700776_100015343762 [1,1,0,0,0,0|2,0,0]=4 648 B8R0.7 C=CCCCNC(=O)C 1626a_100000700776_100015343762 [1,1,0,0,0,0|2,0,0]=4 649 B8R0.7 C=CCCCNC(=O)C 240690a_100000700776_100015343762 [1,1,0,0,0,0|2,0,0]=4 650 B8R0.7 C=CCCCNC(=O)C 527a_100000700776_100103153847 [1,1,0,0,0,0|2,0,0]=4 651 B8R0.7 C=CCCNCC(=O)N 2230a_100000711301_100000754431 [1,1,0,0,0,0|2,0,0]=4 652 B8R0.7 C=CCCNCC(=O)N 2230a_100015191253_100000747473 [1,1,0,0,0,0|2,0,0]=4 653 B8R0.7 C=CCCNCC(=O)O 269956a_100016091260_100000754431 [1,1,0,0,0,0|1,0,0]=3 654 B8R0.7 C=CCCOCC(=O)C 34a_100000211253_100000754431 [1,1,0,0,0,0|2,0,0]=4 655 B8R0.7 C=CCCOCC(=O)N 34a_100011205117_100000187820 [1,1,0,0,0,0|2,0,0]=4 656 B8R0.7 C=CCCOCC(=O)[O-] 34a_100011205117_100020667443 [1,1,0,0,0,0|1,0,1]=4 657 B8R0.7 C=CCCSCC(=O)N 62a_100000747473_100000754431 [1,1,0,0,0,0|2,0,0]=4 658 B8R0.7 C=CCCSCC(=O)N 62a_100000754431_100000747473 [1,1,0,0,0,0|2,0,0]=4 659 B8R0.7 C=CCCSCC(=O)[O-] 62a_100000754431_100020667443 [1,1,0,0,0,0|1,0,1]=4 660 B8R0.7 C=CCCSCC(=O)[O-] 62a_100020667443_100000754431 [1,1,0,0,0,0|1,0,1]=4 661 B8R0.7 C=CCNCCC(=O)N 2230a_100020586998_100000744528 [1,1,0,0,0,0|2,0,0]=4 662 B8R0.7 C=CCNOCC(=O)O 269956a_100000106656_100000210623 [1,1,0,0,0,0|2,0,0]=4 663 B8R0.7 C=CCOCCC(=O)C 1458a_200011217002_200000210301 [1,1,0,0,0,0|2,0,0]=4 664 B8R0.7 C=CCOCCC(=O)C 34a_100000759926_100015514636 [1,1,0,0,0,0|2,0,0]=4 665 B8R0.7 C=CCOCCC(=O)C 7a_100000759926_100015514636 [1,1,0,0,0,0|2,0,0]=4 666 B8R0.7 C=CCOCCC(=O)N 34a_100000757172_100015514636 [1,1,0,0,0,0|2,0,0]=4 667 B8R0.7 C=CCOCCC(=O)N 34a_200000210373_100000731001 [1,1,0,0,0,0|2,0,0]=4 668 B8R0.7 C=CCOCCC(=O)N 7a_100000757172_100015514636 [1,1,0,0,0,0|2,0,0]=4 669 B8R0.7 C=CCOCCC(=O)[13CH3] 1458a_200011217002_200025704644 [1,1,0,0,0,0|2,0,0]=4 670 B8R0.7 C=CCSCCC(=O)C 62a_100000053229_100000210623 [1,1,0,0,0,0|2,0,0]=4 671 B8R0.7 C=CCSCCC(=O)C 62a_100000210623_100000053229 [1,1,0,0,0,0|2,0,0]=4 672 B8R0.7 C=CCSCCC(=O)N 62a_100000210623_100000744528 [1,1,0,0,0,0|2,0,0]=4 673 B8R0.7 C=CCSCCC(=O)N 62a_100000744528_100000210623 [1,1,0,0,0,0|2,0,0]=4 674 B8R0.7 CC(=O)CCCCCO 1458a_100000070787_100000746330 [1,1,0,0,0,0|1,0,1]=4 675 B8R0.7 CC(=O)CCCCCO 1458a_100102619762_200000210301 [1,1,0,0,0,0|1,0,1]=4 676 B8R0.7 CC(=O)CCOCC=O 34a_100000759926_200009817547 [1,1,0,0,0,0|1,0,0]=3 677 B8R0.7 CC(=O)CCOCC=O 7a_100000759926_200015260668 [1,1,0,0,0,0|1,0,0]=3 678 B8R0.7 CC(=O)CCOCCO 1458a_100000070787_100011215305 [1,1,0,0,0,0|1,0,1]=4 679 B8R0.7 CC(=O)CCOCCO 1458a_100011229844_200000210301 [1,1,0,0,0,0|1,0,1]=4 680 B8R0.7 CC(=O)CCOCCO 34a_100000759926_100000211926 [1,1,0,0,0,0|1,0,1]=4 681 B8R0.7 CC(=O)CCOCCO 7a_100000759926_100000211926 [1,1,0,0,0,0|1,0,1]=4 682 B8R0.7 CC(=O)CCSCC=O 62a_100000053229_200015260668 [1,1,0,0,0,0|1,0,0]=3 683 B8R0.7 CC(=O)CCSCC=O 62a_200015260668_100000053229 [1,1,0,0,0,0|1,0,0]=3 684 B8R0.7 CC(=O)CCSCCO 62a_100000053229_100000211926 [1,1,0,0,0,0|1,0,1]=4 685 B8R0.7 CC(=O)CCSCCO 62a_100000211926_100000053229 [1,1,0,0,0,0|1,0,1]=4 686 B8R0.7 CC(=O)COCCCO 34a_100000211253_100000230001 [1,1,0,0,0,0|1,0,1]=4 687 B8R0.7 CC(=O)NCCCCO 240690a_100000750430_100015343762 [1,1,0,0,0,0|1,0,1]=4 688 B8R0.7 CC(=O)NCCCCO 527a_100000750430_100103153847 [1,1,0,0,0,0|1,0,1]=4 689 B8R0.7 CC(=O)OCSCC=O 62a_100000076356_200015260668 [1,1,0,0,0,0|2,0,0]=4 690 B8R0.7 CC(=O)OCSCC=O 62a_200015260668_100000076356 [1,1,0,0,0,0|2,0,0]=4 691 B8R0.7 CC(O)CCNCC=O 2230a_200000755665_200015260668 [1,1,0,0,0,0|1,0,1]=4 692 B8R0.7 CC(O)CCSCC=O 62a_100012276601_200015260668 [1,1,0,0,0,0|1,0,1]=4 693 B8R0.7 CC(O)CCSCC=O 62a_200015260668_100012276601 [1,1,0,0,0,0|1,0,1]=4 694 B8R0.7 CCCCNCC(=O)O 269956a_100016091260_100000210211 [1,1,0,0,0,0|1,0,1]=4 695 B8R0.7 CNCCOCC(=O)O 269956a_100000700818_200000210301 [1,1,0,0,0,0|2,0,0]=4 696 B8R0.7 COCCCCC(=O)C 1458a_100000070787_100000755781 [1,1,0,0,0,0|1,0,1]=4 697 B8R0.7 COCCCCC(=O)C 34a_100138415774_100009817362 [1,1,0,0,0,0|1,0,1]=4 698 B8R0.7 COCCCCC(=O)N 34a_100012022536_200000210301 [1,1,0,0,0,0|1,0,1]=4 699 B8R0.7 COCCCCC(=O)N 7a_100012022536_200000210301 [1,1,0,0,0,0|1,0,1]=4 700 B8R0.7 COCCNCC(=O)O 269956a_100016091260_100000233755 [1,1,0,0,0,0|1,0,1]=4 701 B8R0.7 CSCCNCC(=O)O 269956a_100016091260_100000212216 [1,1,0,0,0,0|2,0,0]=4 702 B8R0.7 N#CCCNCC(=O)O 269956a_100016091260_100011215226 [1,1,0,0,0,0|1,0,1]=4 703 B8R0.7 NC(=O)CCNCCO 2230a_100016997473_100000744528 [1,1,0,0,0,0|1,0,1]=4 704 B8R0.7 NC(=O)CCNCCO 34a_100016990907_100000731001 [1,1,0,0,0,0|1,0,1]=4 705 B8R0.7 NC(=O)CCOCC=O 34a_100000757172_200009817547 [1,1,0,0,0,0|1,0,0]=3 706 B8R0.7 NC(=O)CCOCC=O 7a_100000757172_200015260668 [1,1,0,0,0,0|1,0,0]=3 707 B8R0.7 NC(=O)CCOCCO 34a_100000757172_100000211926 [1,1,0,0,0,0|1,0,1]=4 708 B8R0.7 NC(=O)CCOCCO 7a_100000757172_100000211926 [1,1,0,0,0,0|1,0,1]=4 709 B8R0.7 NC(=O)CCSCC=O 62a_100000744528_200015260668 [1,1,0,0,0,0|1,0,0]=3 710 B8R0.7 NC(=O)CCSCC=O 62a_200015260668_100000744528 [1,1,0,0,0,0|1,0,0]=3 711 B8R0.7 NC(=O)CCSCCO 62a_100000211926_100000744528 [1,1,0,0,0,0|1,0,1]=4 712 B8R0.7 NC(=O)CCSCCO 62a_100000744528_100000211926 [1,1,0,0,0,0|1,0,1]=4 713 B8R0.7 NC(=O)CNCCCO 2230a_100000711301_100000230001 [1,1,0,0,0,0|1,0,1]=4 714 B8R0.7 NC(=O)CSCCCO 62a_100000747473_100011215043 [1,1,0,0,0,0|1,0,1]=4 715 B8R0.7 NC(=O)CSCCCO 62a_100011215043_100000747473 [1,1,0,0,0,0|1,0,1]=4 716 B8R0.7 O=C(O)CNCCCF 269956a_100016091260_100011934791 [1,1,0,0,0,0|1,0,1]=4 717 B8R0.7 O=C(O)CNCCCO 269956a_100016091260_100011215043 [1,1,0,0,0,0|0,0,1]=3 718 B8R0.7 O=C(O)CONCCO 269956a_100000106656_100000211926 [1,1,0,0,0,0|1,0,1]=4 719 B8R0.7 O=C([O-])CSCCCO 62a_100011215043_100020667443 [1,1,0,0,0,0|0,0,2]=4 720 B8R0.7 O=C([O-])CSCCCO 62a_100020667443_100011215043 [1,1,0,0,0,0|0,0,2]=4 721 B8R0.7 O=CCNOCC(=O)O 269956a_100000106656_200015260668 [1,1,0,0,0,0|1,0,0]=3 722 B8R0.7 [13CH3]C(=O)CCCCCO 1458a_100102619762_200025704644 [1,1,0,0,0,0|1,0,1]=4 723 B8R0.7 [13CH3]C(=O)CCOCCO 1458a_100011229844_200025704644 [1,1,0,0,0,0|1,0,1]=4 724 B8R0.7 [13CH3]NCCOCC(=O)O 269956a_100000700818_200025704644 [1,1,0,0,0,0|2,0,0]=4 725 B8R0.7 [13CH3]OCCCCC(=O)N 34a_100012022536_200025704644 [1,1,0,0,0,0|1,0,1]=4 726 B8R0.7 [13CH3]OCCCCC(=O)N 7a_100012022536_200025704644 [1,1,0,0,0,0|1,0,1]=4 727 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [1,1,0,0,0,0|2,0,0]=4 728 B8R0.8 CC(=O)C(C)OCC=O 34a_100000212229_200009817547 [1,1,0,0,0,0|2,0,0]=4 729 B8R0.8 CC(=O)C(C)SCC=O 62a_100009814033_200015260668 [1,1,0,0,0,0|2,0,0]=4 730 B8R0.8 CC(=O)C(C)SCC=O 62a_200015260668_100009814033 [1,1,0,0,0,0|2,0,0]=4 731 B8R0.8 CC(SCC=O)C(=O)N 62a_100000702099_200015260668 [1,1,0,0,0,0|2,0,0]=4 732 B8R0.8 CC(SCC=O)C(=O)N 62a_200015260668_100000702099 [1,1,0,0,0,0|2,0,0]=4 733 B8R0.8 C[C@@H](NCC=O)C(=O)N 2230a_100000119354_200015260668 [1,1,0,0,0,0|2,0,0]=4 734 B8R0.8 C[C@@H](NCC=O)C(=O)N 34a_100000119354_200009817547 [1,1,0,0,0,0|2,0,0]=4 735 B8R0.8 C[C@@H](OCC=O)C(=O)N 34a_100000731257_200009817547 [1,1,0,0,0,0|2,0,0]=4 736 B8R0.8 C[C@@H](OCC=O)C(=O)N 7a_100000731257_200015260668 [1,1,0,0,0,0|2,0,0]=4 737 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [1,1,0,0,0,0|1,0,0]=3 738 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [1,1,0,0,0,0|1,0,1]=4 739 B8R0.8 C[C@H](OCC=O)C(=O)[O-] 7a_217856618621_200015260668 [1,1,0,0,0,0|1,0,1]=4 740 B8R0.8 NC(=O)C(F)SCC=O 62a_100009813875_200015260668 [1,1,0,0,0,0|2,0,0]=4 741 B8R0.8 NC(=O)C(F)SCC=O 62a_200015260668_100009813875 [1,1,0,0,0,0|2,0,0]=4 742 B8R0.8 O=CCSC(F)C(=O)[O-] 62a_100020610796_200015260668 [1,1,0,0,0,0|1,0,1]=4 743 B8R0.8 O=CCSC(F)C(=O)[O-] 62a_200015260668_100020610796 [1,1,0,0,0,0|1,0,1]=4 744 B8R0.9 C=CC(C)NCC(=O)O 269956a_100016091260_100011215867 [1,1,0,0,0,0|2,0,0]=4 745 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [1,1,0,0,0,0|1,0,1]=4 746 B10R0.15 CC(C)(O)CCNCC(=O)O 269956a_100016091260_100000702414 [0,1,0,0,0,1|1,0,1]=4 747 B10R0.15 CS(=O)(=O)CCNCC(=O)O 269956a_100016091260_100000731031 [0,1,0,0,0,1|1,0,1]=4 748 B10R0.15 O=C(O)CNCCS(=O)(=O)[O-] 269956a_100016091260_100000762736 [0,1,0,0,0,1|1,0,1]=4 749 B10R0.55 C#CC(=O)CCCCC(=O)C 1458a_100000211873_100000735457 [0,1,0,0,0,1|2,0,0]=4 750 B10R0.55 C#CC(=O)CCCOC(=O)C 1458a_100000211873_100000042594 [0,1,0,0,0,1|2,0,0]=4 751 B10R0.55 C#CC(=O)CCCSC(=O)C 1458a_100000211873_100000038929 [0,1,0,0,0,1|2,0,0]=4 752 B10R0.55 C#CC(=O)CCOCC(=O)N 1458a_100000211873_100000076697 [0,1,0,0,0,1|2,0,0]=4 753 B10R0.55 C=C(Br)CCOCC(=O)OC 34a_100009813270_100000747449 [0,1,0,0,0,1|2,0,0]=4 754 B10R0.55 C=C(C)CCOCC(=O)OC 34a_100000764851_100000747449 [0,1,0,0,0,1|2,0,0]=4 755 B10R0.55 C=C(C)CCSCC(=O)OC 62a_100000730704_100000747449 [0,1,0,0,0,1|2,0,0]=4 756 B10R0.55 C=C(C)CCSCC(=O)OC 62a_100000747449_100000730704 [0,1,0,0,0,1|2,0,0]=4 757 B10R0.55 C=C(C)COCCC(=O)OC 34a_100000210245_100000742370 [0,1,0,0,0,1|2,0,0]=4 758 B10R0.55 C=C(C)CSCCC(=O)OC 62a_100000204255_100000211660 [0,1,0,0,0,1|2,0,0]=4 759 B10R0.55 C=C(C)CSCCC(=O)OC 62a_100000748629_100000204255 [0,1,0,0,0,1|2,0,0]=4 760 B10R0.55 C=C(F)COCCC(=O)OC 34a_200010262243_100000742370 [0,1,0,0,0,1|2,0,0]=4 761 B10R0.55 C=C(F)CSCCC(=O)OC 62a_100000042424_100000204255 [0,1,0,0,0,1|2,0,0]=4 762 B10R0.55 C=C(F)CSCCC(=O)OC 62a_100000204255_100000042424 [0,1,0,0,0,1|2,0,0]=4 763 B10R0.55 C=CC(=O)CCCCC(=O)C 1458a_100000185746_100000735457 [0,1,0,0,0,1|2,0,0]=4 764 B10R0.55 C=CC(=O)CCCOC(=O)C 1458a_100000185746_100000042594 [0,1,0,0,0,1|2,0,0]=4 765 B10R0.55 C=CC(=O)CCCSC(=O)C 1458a_100000185746_100000038929 [0,1,0,0,0,1|2,0,0]=4 766 B10R0.55 C=CC(=O)CCOCC(=O)N 1458a_100000185746_100000076697 [0,1,0,0,0,1|2,0,0]=4 767 B10R0.55 C=CC(=O)NCCCC(=O)N 240690a_100000739312_200121576911 [0,1,0,0,0,1|2,0,0]=4 768 B10R0.55 CC(=O)CCCCC(=O)CO 1458a_100000210174_100000735457 [0,1,0,0,0,1|1,0,0]=3 769 B10R0.55 CC(=O)NCCCC(=O)CF 1458a_100000194741_100015361967 [0,1,0,0,0,1|2,0,0]=4 770 B10R0.55 CC(=O)NCCNC(=O)CO 240690a_100000209853_100000210174 [0,1,0,0,0,1|2,0,0]=4 771 B10R0.55 CC(=O)NCCNC(=O)CO 527a_100000209853_100000210174 [0,1,0,0,0,1|2,0,0]=4 772 B10R0.55 CC(=O)OCCCC(=O)CO 1458a_100000210174_100000042594 [0,1,0,0,0,1|1,0,0]=3 773 B10R0.55 CC(=O)OCCNC(=O)CO 240690a_100000724843_100000210174 [0,1,0,0,0,1|2,0,0]=4 774 B10R0.55 CC(=O)OCCNC(=O)CO 527a_100000724843_100000210174 [0,1,0,0,0,1|2,0,0]=4 775 B10R0.55 CC(=O)SCCCC(=O)CO 1458a_100000210174_100000038929 [0,1,0,0,0,1|1,0,0]=3 776 B10R0.55 CC(=O)SCCNC(=O)CO 240690a_100020647217_100000210174 [0,1,0,0,0,1|2,0,0]=4 777 B10R0.55 CC(=O)SCCNC(=O)CO 527a_100020647217_100000210174 [0,1,0,0,0,1|2,0,0]=4 778 B10R0.55 CC(=S)OCCCC(=O)CO 1458a_100000210174_200135323944 [0,1,0,0,0,1|1,1,0]=4 779 B10R0.55 CCC(=O)CCCCC(=O)C 1458a_100000210414_100000735457 [0,1,0,0,0,1|2,0,0]=4 780 B10R0.55 CCC(=O)CCCNC(=O)C 1458a_100000194741_100000210202 [0,1,0,0,0,1|2,0,0]=4 781 B10R0.55 CCC(=O)CCCOC(=O)C 1458a_100000210414_100000042594 [0,1,0,0,0,1|2,0,0]=4 782 B10R0.55 CCC(=O)CCCSC(=O)C 1458a_100000210414_100000038929 [0,1,0,0,0,1|2,0,0]=4 783 B10R0.55 CCC(=O)CCOCC(=O)N 1458a_100000210414_100000076697 [0,1,0,0,0,1|2,0,0]=4 784 B10R0.55 CCC(=O)CCSCC(=O)N 1458a_100000148550_100000210202 [0,1,0,0,0,1|2,0,0]=4 785 B10R0.55 CCC(=O)CNOCC(=O)O 269956a_100000106656_100000747405 [0,1,0,0,0,1|2,0,0]=4 786 B10R0.55 CCC(=O)COCCC(=O)C 7a_100000759926_100000747405 [0,1,0,0,0,1|2,0,0]=4 787 B10R0.55 CCC(=O)COCCC(=O)N 34a_100000725409_100000731001 [0,1,0,0,0,1|2,0,0]=4 788 B10R0.55 CCC(=O)COCCC(=O)N 7a_100000757172_100000747405 [0,1,0,0,0,1|2,0,0]=4 789 B10R0.55 CCC(=O)CSCCC(=O)C 62a_100000053229_100000747405 [0,1,0,0,0,1|2,0,0]=4 790 B10R0.55 CCC(=O)CSCCC(=O)C 62a_100000747405_100000053229 [0,1,0,0,0,1|2,0,0]=4 791 B10R0.55 CCC(=O)CSCCC(=O)N 62a_100000744528_100000747405 [0,1,0,0,0,1|2,0,0]=4 792 B10R0.55 CCC(=O)CSCCC(=O)N 62a_100000747405_100000744528 [0,1,0,0,0,1|2,0,0]=4 793 B10R0.55 CCC(=O)NCCCC(=O)N 240690a_100000739312_100000210414 [0,1,0,0,0,1|2,0,0]=4 794 B10R0.55 CCC(=O)NCCCC(=O)N 527a_100000739312_100000210414 [0,1,0,0,0,1|2,0,0]=4 795 B10R0.55 CNC(=O)CCCNC(=O)C 11a_100000740002_100015343762 [0,1,0,0,0,1|2,0,0]=4 796 B10R0.55 CNC(=O)CCCNC(=O)C 11a_106832991635_100000194741 [0,1,0,0,0,1|2,0,0]=4 797 B10R0.55 CNC(=O)CCCNC(=O)C 1626a_100102657272_100000194741 [0,1,0,0,0,1|2,0,0]=4 798 B10R0.55 CNC(=O)CCCNC(=O)C 240690a_100000740002_100015343762 [0,1,0,0,0,1|2,0,0]=4 799 B10R0.55 CNC(=O)CCCNC(=O)C 240690a_100102657272_100000194741 [0,1,0,0,0,1|2,0,0]=4 800 B10R0.55 CNC(=O)CCCNC(=O)C 527a_100000740002_100103153847 [0,1,0,0,0,1|2,0,0]=4 801 B10R0.55 CNC(=O)CCCNC(=O)C 527a_100102657272_100000194741 [0,1,0,0,0,1|2,0,0]=4 802 B10R0.55 CNC(=O)CCNCC(=O)N 2230a_100000711301_100000737683 [0,1,0,0,0,1|2,0,0]=4 803 B10R0.55 CNC(=O)CCNCC(=O)N 2230a_100000738227_100000747473 [0,1,0,0,0,1|2,0,0]=4 804 B10R0.55 CNC(=O)CCNCC(=O)N 34a_100000738227_100000187820 [0,1,0,0,0,1|2,0,0]=4 805 B10R0.55 CNC(=O)CCNCC(=O)O 269956a_100016091260_100000737683 [0,1,0,0,0,1|1,0,0]=3 806 B10R0.55 CNC(=O)CCNCC(=O)[O-] 34a_100000738227_100020667443 [0,1,0,0,0,1|1,0,1]=4 807 B10R0.55 CNC(=O)CCOCC(=O)C 34a_100000211253_100012179268 [0,1,0,0,0,1|2,0,0]=4 808 B10R0.55 CNC(=O)CCOCC(=O)N 34a_100000754576_100000187820 [0,1,0,0,0,1|2,0,0]=4 809 B10R0.55 CNC(=O)CCOCC(=O)[O-] 34a_100000754576_100020667443 [0,1,0,0,0,1|1,0,1]=4 810 B10R0.55 CNC(=O)CCSCC(=O)N 11a_106832991635_100000148550 [0,1,0,0,0,1|2,0,0]=4 811 B10R0.55 CNC(=O)CCSCC(=O)N 240690a_100102657272_100000148550 [0,1,0,0,0,1|2,0,0]=4 812 B10R0.55 CNC(=O)CCSCC(=O)N 527a_100102657272_100000148550 [0,1,0,0,0,1|2,0,0]=4 813 B10R0.55 CNC(=O)CCSCC(=O)N 62a_100000737683_100000747473 [0,1,0,0,0,1|2,0,0]=4 814 B10R0.55 CNC(=O)CCSCC(=O)N 62a_100000747473_100000737683 [0,1,0,0,0,1|2,0,0]=4 815 B10R0.55 CNC(=O)CCSCC(=O)[O-] 62a_100000737683_100020667443 [0,1,0,0,0,1|1,0,1]=4 816 B10R0.55 CNC(=O)CCSCC(=O)[O-] 62a_100020667443_100000737683 [0,1,0,0,0,1|1,0,1]=4 817 B10R0.55 CNC(=O)CNCCC(=O)N 2230a_100000693194_100000744528 [0,1,0,0,0,1|2,0,0]=4 818 B10R0.55 CNC(=O)CNOCC(=O)O 269956a_100000106656_100000183359 [0,1,0,0,0,1|2,0,0]=4 819 B10R0.55 CNC(=O)COCCC(=O)C 34a_100000759926_100000183359 [0,1,0,0,0,1|2,0,0]=4 820 B10R0.55 CNC(=O)COCCC(=O)C 7a_100000759926_100000183359 [0,1,0,0,0,1|2,0,0]=4 821 B10R0.55 CNC(=O)COCCC(=O)N 34a_100000750040_100000731001 [0,1,0,0,0,1|2,0,0]=4 822 B10R0.55 CNC(=O)COCCC(=O)N 34a_100000757172_100000183359 [0,1,0,0,0,1|2,0,0]=4 823 B10R0.55 CNC(=O)COCCC(=O)N 7a_100000757172_100000183359 [0,1,0,0,0,1|2,0,0]=4 824 B10R0.55 CNC(=O)CSCCC(=O)C 62a_100000053229_100000183359 [0,1,0,0,0,1|2,0,0]=4 825 B10R0.55 CNC(=O)CSCCC(=O)C 62a_100000183359_100000053229 [0,1,0,0,0,1|2,0,0]=4 826 B10R0.55 CNC(=O)CSCCC(=O)N 62a_100000183359_100000744528 [0,1,0,0,0,1|2,0,0]=4 827 B10R0.55 CNC(=O)CSCCC(=O)N 62a_100000744528_100000183359 [0,1,0,0,0,1|2,0,0]=4 828 B10R0.55 CNC(=O)NCCCC(=O)N 273464a_100000739312_100102657272 [0,1,0,0,0,1|2,0,0]=4 829 B10R0.55 CNC(=O)NCCCC(=O)N 273464a_100102657272_100000739312 [0,1,0,0,0,1|2,0,0]=4 830 B10R0.55 CNC(=O)NCCCC(=O)N 512a_100000739312_100102657272 [0,1,0,0,0,1|2,0,0]=4 831 B10R0.55 CNC(=O)NCCCC(=O)N 512a_106832991638_100000739312 [0,1,0,0,0,1|2,0,0]=4 832 B10R0.55 COC(=O)CCCCC(=O)C 1458a_100000070787_100000204269 [0,1,0,0,0,1|1,0,0]=3 833 B10R0.55 COC(=O)CCCCC(=O)C 1458a_100000695723_200000210301 [0,1,0,0,0,1|1,0,0]=3 834 B10R0.55 COC(=O)CCCCC(=O)[13CH3] 1458a_100000695723_200025704644 [0,1,0,0,0,1|1,0,0]=3 835 B10R0.55 COC(=O)CCCNC(=O)C 188690a_100000184769_100015343762 [0,1,0,0,0,1|1,0,0]=3 836 B10R0.55 COC(=O)CCNCC(=O)N 2230a_100000711301_100000204255 [0,1,0,0,0,1|1,0,0]=3 837 B10R0.55 COC(=O)CCNCC(=O)O 269956a_100016091260_100000204255 [0,1,0,0,0,1|0,0,0]=2 838 B10R0.55 COC(=O)CCNCC(C)O 2230a_100000210904_100000204255 [0,1,0,0,0,1|1,0,1]=4 839 B10R0.55 COC(=O)CCNCC(C)O 34a_100000210904_100000742370 [0,1,0,0,0,1|1,0,1]=4 840 B10R0.55 COC(=O)CCOCC(=O)C 34a_100000211253_100000742370 [0,1,0,0,0,1|1,0,0]=3 841 B10R0.55 COC(=O)CCSCC(=O)N 62a_100000204255_100000747473 [0,1,0,0,0,1|1,0,0]=3 842 B10R0.55 COC(=O)CCSCC(=O)N 62a_100000747473_100000204255 [0,1,0,0,0,1|1,0,0]=3 843 B10R0.55 COC(=O)CCSCC(=O)[O-] 62a_100000204255_100020667443 [0,1,0,0,0,1|0,0,1]=3 844 B10R0.55 COC(=O)CCSCC(=O)[O-] 62a_100020667443_100000204255 [0,1,0,0,0,1|0,0,1]=3 845 B10R0.55 COC(=O)CCSCC(C)O 62a_100000204255_100011218427 [0,1,0,0,0,1|1,0,1]=4 846 B10R0.55 COC(=O)CCSCC(C)O 62a_100011218427_100000204255 [0,1,0,0,0,1|1,0,1]=4 847 B10R0.55 COC(=O)CCSC[C@@H](C)O 62a_100000204255_100009817552 [0,1,0,0,0,1|1,0,1]=4 848 B10R0.55 COC(=O)CCSC[C@@H](C)O 62a_100009817552_100000204255 [0,1,0,0,0,1|1,0,1]=4 849 B10R0.55 COC(=O)CCSC[N+](=O)[O-] 62a_100000204255_100000761209 [0,1,0,0,0,1|1,0,1]=4 850 B10R0.55 COC(=O)CNCCC(C)O 2230a_200000755665_100000747449 [0,1,0,0,0,1|1,0,1]=4 851 B10R0.55 COC(=O)CNOCC(=O)O 269956a_100000106656_100000747449 [0,1,0,0,0,1|1,0,0]=3 852 B10R0.55 COC(=O)COCCC(=O)C 1458a_100000070787_100000090808 [0,1,0,0,0,1|1,0,0]=3 853 B10R0.55 COC(=O)COCCC(=O)C 34a_100000759926_100000747449 [0,1,0,0,0,1|1,0,0]=3 854 B10R0.55 COC(=O)COCCC(=O)C 7a_100000759926_100000747449 [0,1,0,0,0,1|1,0,0]=3 855 B10R0.55 COC(=O)COCCC(=O)N 34a_100000757172_100000747449 [0,1,0,0,0,1|1,0,0]=3 856 B10R0.55 COC(=O)COCCC(=O)N 7a_100000757172_100000747449 [0,1,0,0,0,1|1,0,0]=3 857 B10R0.55 COC(=O)CSCCC(=O)C 62a_100000053229_100000747449 [0,1,0,0,0,1|1,0,0]=3 858 B10R0.55 COC(=O)CSCCC(=O)C 62a_100000747449_100000053229 [0,1,0,0,0,1|1,0,0]=3 859 B10R0.55 COC(=O)CSCCC(=O)N 62a_100000744528_100000747449 [0,1,0,0,0,1|1,0,0]=3 860 B10R0.55 COC(=O)CSCCC(=O)N 62a_100000747449_100000744528 [0,1,0,0,0,1|1,0,0]=3 861 B10R0.55 COC(=O)CSCCC(C)O 62a_100000747449_100012276601 [0,1,0,0,0,1|1,0,1]=4 862 B10R0.55 COC(=O)CSCCC(C)O 62a_100012276601_100000747449 [0,1,0,0,0,1|1,0,1]=4 863 B10R0.55 COC(=O)CSCOC(=O)C 62a_100000076356_100000747449 [0,1,0,0,0,1|2,0,0]=4 864 B10R0.55 COC(=O)CSCOC(=O)C 62a_100000747449_100000076356 [0,1,0,0,0,1|2,0,0]=4 865 B10R0.55 COC(=O)NCCCC(=O)C 1458a_100000753017_200000210301 [0,1,0,0,0,1|1,0,0]=3 866 B10R0.55 COC(=O)NCCCC(=O)[13CH3] 1458a_100000753017_200025704644 [0,1,0,0,0,1|1,0,0]=3 867 B10R0.55 COC(=O)OCSCC(=O)N 62a_100000747473_100000139417 [0,1,0,0,0,1|2,0,0]=4 868 B10R0.55 COC(=O)OCSCC(=O)[O-] 62a_100020667443_100000139417 [0,1,0,0,0,1|1,0,1]=4 869 B10R0.55 CS(=O)CCCNC(=O)CO 240690a_200000753449_100000210174 [0,1,0,0,0,1|2,0,0]=4 870 B10R0.55 CS(=O)CCCNC(=O)CO 527a_200000753449_100000210174 [0,1,0,0,0,1|2,0,0]=4 871 B10R0.55 NC(=NO)CCOCC(=O)[O-] 34a_100000749954_100020667443 [0,1,0,0,0,1|1,0,1]=4 872 B10R0.55 NC(=O)CCCNC(=O)CO 240690a_100000739312_100000210174 [0,1,0,0,0,1|1,0,0]=3 873 B10R0.55 NC(=O)CCCNC(=O)CO 527a_100000739312_100000210174 [0,1,0,0,0,1|1,0,0]=3 874 B10R0.55 NC(=O)COCCC(=NO)N 34a_100000749954_100000187820 [0,1,0,0,0,1|2,0,0]=4 875 B10R0.55 NC(=O)COCCC(=O)CO 1458a_100000210174_100000076697 [0,1,0,0,0,1|1,0,0]=3 876 B10R0.55 NC(=O)CSCCC(=O)CF 1458a_100000148550_100015361967 [0,1,0,0,0,1|2,0,0]=4 877 B10R0.55 NC(=O)NCCNC(=O)CO 240690a_100020590234_100000210174 [0,1,0,0,0,1|2,0,0]=4 878 B10R0.55 NC(=O)NCCNC(=O)CO 527a_100020590234_100000210174 [0,1,0,0,0,1|2,0,0]=4 879 B10R0.55 O=C(CO)CCCCB(O)O 1458a_100000210174_200009817182 [0,1,0,0,0,1|1,0,1]=4 880 B10R0.96 C=C(C)CCN(C)CC(=O)O 269956a_100000746989_100000730704 [0,1,0,0,0,1|2,0,0]=4 881 B10R0.96 CC(=O)CC(C)CSC(=O)C 1458a_100000070787_200000116872 [0,1,0,0,0,1|2,0,0]=4 882 B10R0.96 CC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000053229 [0,1,0,0,0,1|1,0,0]=3 883 B10R0.96 CC(=O)OC(C)NCC(=O)O 269956a_100016091260_100009818208 [0,1,0,0,0,1|2,0,0]=4 884 B10R0.96 CC(=O)OCN(C)CC(=O)O 269956a_100000746989_100000076356 [0,1,0,0,0,1|2,0,0]=4 885 B10R0.96 CC(O)CCN(C)CC(=O)O 269956a_100000746989_100012276601 [0,1,0,0,0,1|1,0,1]=4 886 B10R0.96 CN(CCC(=O)N)CC(=O)N 2230a_100000730477_100000747473 [0,1,0,0,0,1|2,0,0]=4 887 B10R0.96 CN(CCC(=O)N)CC(=O)N 2230a_100000739694_100000744528 [0,1,0,0,0,1|2,0,0]=4 888 B10R0.96 CN(CCC(=O)N)CC(=O)O 269956a_100000746989_100000744528 [0,1,0,0,0,1|1,0,0]=3 889 B10R0.96 NC(=O)CCC(=O)CC(=O)N 1458a_100011215257_100000187820 [0,1,0,0,0,1|2,0,0]=4 890 B10R0.96 NC(=O)CCC(=O)CC(=O)[O-] 1458a_100011215257_100020667443 [0,1,0,0,0,1|1,0,1]=4 891 B10R0.98 C=C(C)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000730704 [0,1,0,0,0,1|2,0,0]=4 892 B10R0.98 C=C(C)CNCC(C)C(=O)O 269956a_100000749485_100000748629 [0,1,0,0,0,1|2,0,0]=4 893 B10R0.98 C=C(C)CNCC(F)C(=O)O 269956a_100000084737_100000748629 [0,1,0,0,0,1|2,0,0]=4 894 B10R0.98 C=C(F)CNCC(C)C(=O)O 269956a_100000749485_100000042424 [0,1,0,0,0,1|2,0,0]=4 895 B10R0.98 C=C(F)CNCC(F)C(=O)O 269956a_100000084737_100000042424 [0,1,0,0,0,1|2,0,0]=4 896 B10R0.98 CC(=O)C(=O)CNCC(=O)O 269956a_100016091260_100011261029 [0,1,0,0,0,1|1,0,1]=4 897 B10R0.98 CC(=O)C(C)COCC(=O)N 34a_100000032740_100000187820 [0,1,0,0,0,1|2,0,0]=4 898 B10R0.98 CC(=O)C(C)COCC(=O)N 7a_100000032740_100000187820 [0,1,0,0,0,1|2,0,0]=4 899 B10R0.98 CC(=O)C(C)COCC(=O)[O-] 34a_100000032740_100020667443 [0,1,0,0,0,1|1,0,1]=4 900 B10R0.98 CC(=O)C(C)NOCC(=O)O 269956a_100000106656_100009814033 [0,1,0,0,0,1|2,0,0]=4 901 B10R0.98 CC(=O)C(C)OCCC(=O)N 34a_100000212229_100000731001 [0,1,0,0,0,1|2,0,0]=4 902 B10R0.98 CC(=O)C(C)OCCC(=O)N 7a_100000757172_100000179758 [0,1,0,0,0,1|2,0,0]=4 903 B10R0.98 CC(=O)C(C)SCCC(=O)N 62a_100000744528_100009814033 [0,1,0,0,0,1|2,0,0]=4 904 B10R0.98 CC(=O)C(C)SCCC(=O)N 62a_100009814033_100000744528 [0,1,0,0,0,1|2,0,0]=4 905 B10R0.98 CC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000053229 [0,1,0,0,0,1|1,0,0]=3 906 B10R0.98 CC(=O)CCOC(C)C(=O)C 7a_100000759926_100000179758 [0,1,0,0,0,1|2,0,0]=4 907 B10R0.98 CC(=O)CCOC(C)C(=O)N 34a_100000759926_100000702099 [0,1,0,0,0,1|2,0,0]=4 908 B10R0.98 CC(=O)CCOC(C)C(=O)N 7a_100000759926_100000702099 [0,1,0,0,0,1|2,0,0]=4 909 B10R0.98 CC(=O)CCOC(F)C(=O)N 34a_100000759926_100009813875 [0,1,0,0,0,1|2,0,0]=4 910 B10R0.98 CC(=O)CCOC(F)C(=O)N 7a_100000759926_100009813875 [0,1,0,0,0,1|2,0,0]=4 911 B10R0.98 CC(=O)CCOC(F)C(=O)[O-] 34a_100000759926_100020610796 [0,1,0,0,0,1|1,0,1]=4 912 B10R0.98 CC(=O)CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000053229 [0,1,0,0,0,1|1,0,1]=4 913 B10R0.98 CC(=O)CCO[C@H](C)C(=O)N 7a_100000731257_100000053229 [0,1,0,0,0,1|2,0,0]=4 914 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100000053229_100009814033 [0,1,0,0,0,1|2,0,0]=4 915 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100009814033_100000053229 [0,1,0,0,0,1|2,0,0]=4 916 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000053229_100000702099 [0,1,0,0,0,1|2,0,0]=4 917 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000702099_100000053229 [0,1,0,0,0,1|2,0,0]=4 918 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100000053229_100009813875 [0,1,0,0,0,1|2,0,0]=4 919 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100009813875_100000053229 [0,1,0,0,0,1|2,0,0]=4 920 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100000053229_100020610796 [0,1,0,0,0,1|1,0,1]=4 921 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000053229 [0,1,0,0,0,1|1,0,1]=4 922 B10R0.98 CC(=O)OCN[C@@H](C)C(=O)O 269956a_100000743915_100000076356 [0,1,0,0,0,1|2,0,0]=4 923 B10R0.98 CC(CNCC(=O)N)C(=O)O 269956a_100000749485_100000187820 [0,1,0,0,0,1|1,0,0]=3 924 B10R0.98 CC(CNCC(=O)[O-])C(=O)O 269956a_100000749485_100020667443 [0,1,0,0,0,1|0,0,1]=3 925 B10R0.98 CC(CNC[C@@H](C)O)C(=O)O 269956a_100000749485_100009817552 [0,1,0,0,0,1|1,0,1]=4 926 B10R0.98 CC(CNC[N+](=O)[O-])C(=O)O 269956a_100000749485_100000761209 [0,1,0,0,0,1|1,0,1]=4 927 B10R0.98 CC(O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100012276601 [0,1,0,0,0,1|1,0,1]=4 928 B10R0.98 CC(O)CNCC(C)C(=O)O 269956a_100000749485_100011218427 [0,1,0,0,0,1|1,0,1]=4 929 B10R0.98 CC(O)CNCC(F)C(=O)O 269956a_100000084737_100011218427 [0,1,0,0,0,1|1,0,1]=4 930 B10R0.98 CC(OCCC(=O)N)C(=O)N 34a_100000757172_100000702099 [0,1,0,0,0,1|2,0,0]=4 931 B10R0.98 CC(OCCC(=O)N)C(=O)N 7a_100000757172_100000702099 [0,1,0,0,0,1|2,0,0]=4 932 B10R0.98 CC(SCCC(=O)N)C(=O)N 62a_100000702099_100000744528 [0,1,0,0,0,1|2,0,0]=4 933 B10R0.98 CC(SCCC(=O)N)C(=O)N 62a_100000744528_100000702099 [0,1,0,0,0,1|2,0,0]=4 934 B10R0.98 C[C@@H](NCCC(=O)N)C(=O)N 2230a_100000119354_100000744528 [0,1,0,0,0,1|2,0,0]=4 935 B10R0.98 C[C@@H](NCCC(=O)N)C(=O)N 34a_100000119354_100000731001 [0,1,0,0,0,1|2,0,0]=4 936 B10R0.98 C[C@@H](O)CNCC(F)C(=O)O 269956a_100000084737_100009817552 [0,1,0,0,0,1|1,0,1]=4 937 B10R0.98 C[C@@H](OCCC(=O)N)C(=O)N 34a_100000731257_100000731001 [0,1,0,0,0,1|2,0,0]=4 938 B10R0.98 C[C@@H](OCCC(=O)N)C(=O)N 7a_100000731257_100000744528 [0,1,0,0,0,1|2,0,0]=4 939 B10R0.98 C[C@H](NCCC(=O)N)C(=O)O 269956a_100000743915_100000744528 [0,1,0,0,0,1|1,0,0]=3 940 B10R0.98 C[C@H](OCCC(=O)N)C(=O)[O-] 7a_217856618621_100000744528 [0,1,0,0,0,1|1,0,1]=4 941 B10R0.98 NC(=O)CCOC(F)C(=O)N 34a_100000757172_100009813875 [0,1,0,0,0,1|2,0,0]=4 942 B10R0.98 NC(=O)CCOC(F)C(=O)N 7a_100000757172_100009813875 [0,1,0,0,0,1|2,0,0]=4 943 B10R0.98 NC(=O)CCOC(F)C(=O)[O-] 34a_100000757172_100020610796 [0,1,0,0,0,1|1,0,1]=4 944 B10R0.98 NC(=O)CCSC(F)C(=O)N 62a_100000744528_100009813875 [0,1,0,0,0,1|2,0,0]=4 945 B10R0.98 NC(=O)CCSC(F)C(=O)N 62a_100009813875_100000744528 [0,1,0,0,0,1|2,0,0]=4 946 B10R0.98 NC(=O)CCSC(F)C(=O)[O-] 62a_100000744528_100020610796 [0,1,0,0,0,1|1,0,1]=4 947 B10R0.98 NC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000744528 [0,1,0,0,0,1|1,0,1]=4 948 B10R0.98 NC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000187820 [0,1,0,0,0,1|1,0,0]=3 949 B10R0.98 NC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000187820 [0,1,0,0,0,1|2,0,0]=4 950 B10R0.98 NC(=O)[C@@H](N)COCC(=O)[O-] 34a_100000729942_100020667443 [0,1,0,0,0,1|1,0,1]=4 951 B10R0.98 O=C(O)C(F)CNC[N+](=O)[O-] 269956a_100000084737_100000761209 [0,1,0,0,0,1|1,0,1]=4 952 B10R0.98 O=C([O-])CNCC(F)C(=O)O 269956a_100000084737_100020667443 [0,1,0,0,0,1|0,0,1]=3 953 B10R0.3 C#CCC(=O)CCCC(=O)C 1458a_100011220946_100011215641 [0,2,0,0,0,0|2,0,0]=4 954 B10R0.3 C#CCC(=O)CCCC(=O)N 1458a_100011220946_100102525003 [0,2,0,0,0,0|2,0,0]=4 955 B10R0.3 C=CCC(=O)CCCC(=O)C 1458a_100000210193_100011215641 [0,2,0,0,0,0|2,0,0]=4 956 B10R0.3 C=CCC(=O)CCCC(=O)N 1458a_100000210193_100102525003 [0,2,0,0,0,0|2,0,0]=4 957 B10R0.3 C=COC(=O)CNCC(=O)N 2230a_100000711301_100000036128 [0,2,0,0,0,0|2,0,0]=4 958 B10R0.3 C=COC(=O)CNCC(=O)O 269956a_100016091260_100000036128 [0,2,0,0,0,0|1,0,0]=3 959 B10R0.3 C=COC(=O)COCC(=O)C 34a_100000211253_100000036128 [0,2,0,0,0,0|2,0,0]=4 960 B10R0.3 C=COC(=O)CSCC(=O)N 62a_100000036128_100000747473 [0,2,0,0,0,0|2,0,0]=4 961 B10R0.3 C=COC(=O)CSCC(=O)N 62a_100000747473_100000036128 [0,2,0,0,0,0|2,0,0]=4 962 B10R0.3 C=COC(=O)CSCC(=O)[O-] 62a_100000036128_100020667443 [0,2,0,0,0,0|1,0,1]=4 963 B10R0.3 C=COC(=O)CSCC(=O)[O-] 62a_100020667443_100000036128 [0,2,0,0,0,0|1,0,1]=4 964 B10R0.3 CC#CC(=O)CCCC(=O)C 1458a_100000763181_100011215641 [0,2,0,0,0,0|2,0,0]=4 965 B10R0.3 CC#CC(=O)CCCC(=O)N 1458a_100000763181_100102525003 [0,2,0,0,0,0|2,0,0]=4 966 B10R0.3 CC(=O)CCCC(=O)C=CBr 1458a_100016273825_100011215641 [0,2,0,0,0,0|2,0,0]=4 967 B10R0.3 CC(=O)CCCC(=O)C=CCl 1458a_200016279998_100011215641 [0,2,0,0,0,0|2,0,0]=4 968 B10R0.3 CC(=O)CCCC(=O)C=CI 1458a_100016256311_100011215641 [0,2,0,0,0,0|2,0,0]=4 969 B10R0.3 CC(=O)CCCC(=O)CC#N 1458a_100051588842_100011215641 [0,2,0,0,0,0|2,0,0]=4 970 B10R0.3 CC(=O)CCCC(=O)CCO 1458a_100011216618_100011215641 [0,2,0,0,0,0|1,0,0]=3 971 B10R0.3 CC(=O)COCC(=O)NCO 34a_100000211253_100000185155 [0,2,0,0,0,0|2,0,0]=4 972 B10R0.3 CC(=O)NCCC(=O)CCO 1458a_100000183196_100000211926 [0,2,0,0,0,0|2,0,0]=4 973 B10R0.3 CC(=O)NCCC(=O)CCO 1458a_100011216618_100000189650 [0,2,0,0,0,0|2,0,0]=4 974 B10R0.3 CC(=O)OCCC(=O)CCO 1458a_100011216618_100009814007 [0,2,0,0,0,0|2,0,0]=4 975 B10R0.3 CC(=O)SCCC(=O)CCO 1458a_100000048949_100000211926 [0,2,0,0,0,0|2,0,0]=4 976 B10R0.3 CC(O)CCCC(=O)CCO 1458a_100011216618_200000718107 [0,2,0,0,0,0|1,0,1]=4 977 B10R0.3 CC=CC(=O)CCCC(=O)C 1458a_100000210699_100011215641 [0,2,0,0,0,0|2,0,0]=4 978 B10R0.3 CC=CC(=O)CCCC(=O)N 1458a_100000210699_100102525003 [0,2,0,0,0,0|2,0,0]=4 979 B10R0.3 CCCC(=O)CCCC(=O)C 1458a_100000211992_100011215641 [0,2,0,0,0,0|2,0,0]=4 980 B10R0.3 CCCC(=O)CCCC(=O)N 1458a_100000211992_100102525003 [0,2,0,0,0,0|2,0,0]=4 981 B10R0.3 CCCC(=O)CNCC(=O)O 269956a_100016091260_100000747444 [0,2,0,0,0,0|2,0,0]=4 982 B10R0.3 CCNC(=O)CCCC(=O)C 1458a_100000199580_200000210301 [0,2,0,0,0,0|2,0,0]=4 983 B10R0.3 CCNC(=O)CCCC(=O)[13CH3] 1458a_100000199580_200025704644 [0,2,0,0,0,0|2,0,0]=4 984 B10R0.3 CCNC(=O)CNCC(=O)O 269956a_100016091260_100000183381 [0,2,0,0,0,0|2,0,0]=4 985 B10R0.3 CCOC(=O)CCCC(=O)C 1458a_100000070787_100011215271 [0,2,0,0,0,0|1,0,0]=3 986 B10R0.3 CCOC(=O)CCCC(=O)C 1458a_100000210991_200000210301 [0,2,0,0,0,0|1,0,0]=3 987 B10R0.3 CCOC(=O)CCCC(=O)[13CH3] 1458a_100000210991_200025704644 [0,2,0,0,0,0|1,0,0]=3 988 B10R0.3 CCOC(=O)CCNC(=O)C 188690a_100000746078_100015343762 [0,2,0,0,0,0|2,0,0]=4 989 B10R0.3 CCOC(=O)CNCC(=O)N 2230a_100000711301_100000188475 [0,2,0,0,0,0|2,0,0]=4 990 B10R0.3 CCOC(=O)CNCC(=O)O 269956a_100016091260_100000188475 [0,2,0,0,0,0|1,0,0]=3 991 B10R0.3 CCOC(=O)COCC(=O)C 34a_100000211253_100000188475 [0,2,0,0,0,0|2,0,0]=4 992 B10R0.3 CCOC(=O)CSCC(=O)N 62a_100000188475_100000747473 [0,2,0,0,0,0|2,0,0]=4 993 B10R0.3 CCOC(=O)CSCC(=O)N 62a_100000747473_100000188475 [0,2,0,0,0,0|2,0,0]=4 994 B10R0.3 CCOC(=O)CSCC(=O)[O-] 62a_100000188475_100020667443 [0,2,0,0,0,0|1,0,1]=4 995 B10R0.3 CCOC(=O)CSCC(=O)[O-] 62a_100020667443_100000188475 [0,2,0,0,0,0|1,0,1]=4 996 B10R0.3 CCOC(=O)NCCC(=O)C 1458a_100000070787_200011445536 [0,2,0,0,0,0|2,0,0]=4 997 B10R0.3 CN(CC=O)CCCC(=O)O 269956a_100000719178_200015260668 [0,2,0,0,0,0|2,0,0]=4 998 B10R0.3 CN(CCO)CCCC(=O)O 269956a_100000719178_100000211926 [0,2,0,0,0,0|2,0,0]=4 999 B10R0.3 COCC(=O)CCCC(=O)C 1458a_100000210968_100011215641 [0,2,0,0,0,0|1,0,0]=3 1000 B10R0.3 COCC(=O)CCCC(=O)N 1458a_100000210968_100102525003 [0,2,0,0,0,0|1,0,0]=3 1001 B10R0.3 COCC(=O)CCCC(C)O 1458a_100000210968_200000718107 [0,2,0,0,0,0|1,0,1]=4 1002 B10R0.3 COCC(=O)CCNC(=O)C 1458a_100000210968_100000189650 [0,2,0,0,0,0|2,0,0]=4 1003 B10R0.3 COCC(=O)CCNC(=O)N 1458a_100000210968_200000034859 [0,2,0,0,0,0|2,0,0]=4 1004 B10R0.3 COCC(=O)CCOC(=O)C 1458a_100000210968_100009814007 [0,2,0,0,0,0|2,0,0]=4 1005 B10R0.3 COCC(=O)CCOC(=O)N 1458a_100000210968_200011214921 [0,2,0,0,0,0|2,0,0]=4 1006 B10R0.3 COCC(=O)NCCC(=O)N 11a_100000740010_100000210968 [0,2,0,0,0,0|2,0,0]=4 1007 B10R0.3 COCC(=O)NCCC(=O)N 240690a_100000740010_100000210968 [0,2,0,0,0,0|2,0,0]=4 1008 B10R0.3 COCC(=O)NCCC(=O)N 527a_100000740010_100000210968 [0,2,0,0,0,0|2,0,0]=4 1009 B10R0.3 COCN(C)CCCC(=O)O 269956a_100000719178_100000766300 [0,2,0,0,0,0|2,0,0]=4 1010 B10R0.3 CSCC(=O)CCCC(=O)C 1458a_100000184570_100011215641 [0,2,0,0,0,0|1,1,0]=4 1011 B10R0.3 CSCC(=O)CCCC(=O)N 1458a_100000184570_100102525003 [0,2,0,0,0,0|1,1,0]=4 1012 B10R0.3 N#CCC(=O)CCCC(=O)N 1458a_100051588842_100102525003 [0,2,0,0,0,0|2,0,0]=4 1013 B10R0.3 NC(=O)CCCC(=O)C=CBr 1458a_100016273825_100102525003 [0,2,0,0,0,0|2,0,0]=4 1014 B10R0.3 NC(=O)CCCC(=O)C=CCl 1458a_200016279998_100102525003 [0,2,0,0,0,0|2,0,0]=4 1015 B10R0.3 NC(=O)CCCC(=O)C=CI 1458a_100016256311_100102525003 [0,2,0,0,0,0|2,0,0]=4 1016 B10R0.3 NC(=O)CCCC(=O)CCO 1458a_100011216618_100102525003 [0,2,0,0,0,0|1,0,0]=3 1017 B10R0.3 NC(=O)CCNC(=O)CCO 240690a_100000740010_100011216618 [0,2,0,0,0,0|2,0,0]=4 1018 B10R0.3 NC(=O)CNCC(=O)NCO 2230a_100000711301_100000185155 [0,2,0,0,0,0|2,0,0]=4 1019 B10R0.3 NC(=O)COCC(=O)CCO 1458a_100011219004_100000211926 [0,2,0,0,0,0|2,0,0]=4 1020 B10R0.3 NC(=O)CSCC(=O)NCO 62a_100000185155_100000747473 [0,2,0,0,0,0|2,0,0]=4 1021 B10R0.3 NC(=O)CSCC(=O)NCO 62a_100000747473_100000185155 [0,2,0,0,0,0|2,0,0]=4 1022 B10R0.3 NC(=O)NCCC(=O)CCO 1458a_100000181464_100000211926 [0,2,0,0,0,0|2,0,0]=4 1023 B10R0.3 NC(=O)NCCC(=O)CCO 1458a_100011216618_200000034859 [0,2,0,0,0,0|2,0,0]=4 1024 B10R0.3 NC(=O)OCCC(=O)CCO 1458a_100011216618_200011214921 [0,2,0,0,0,0|2,0,0]=4 1025 B10R0.3 O=C(CCO)CCC[N+](=O)[O-] 1458a_100016109205_100000211926 [0,2,0,0,0,0|1,0,1]=4 1026 B10R0.3 O=C(O)CNCC(=O)NCO 269956a_100016091260_100000185155 [0,2,0,0,0,0|1,0,0]=3 1027 B10R0.3 O=C([O-])CSCC(=O)NCO 62a_100000185155_100020667443 [0,2,0,0,0,0|1,0,1]=4 1028 B10R0.3 O=C([O-])CSCC(=O)NCO 62a_100020667443_100000185155 [0,2,0,0,0,0|1,0,1]=4 1029 B10R0.44 CCC(=O)CN(C)CC(=O)O 269956a_100000746989_100000747405 [0,2,0,0,0,0|2,0,0]=4 1030 B10R0.44 CNC(=O)CN(C)CC(=O)O 269956a_100000746989_100000183359 [0,2,0,0,0,0|2,0,0]=4 1031 B10R0.44 COC(=O)CC(=O)CC(=O)N 1458a_100000211351_100000187820 [0,2,0,0,0,0|1,0,1]=4 1032 B10R0.44 COC(=O)CC(=O)CC(=O)N 1458a_100134613110_100000747449 [0,2,0,0,0,0|1,0,1]=4 1033 B10R0.44 COC(=O)CC(=O)CC(=O)[O-] 1458a_100000211351_100020667443 [0,2,0,0,0,0|0,0,2]=4 1034 B10R0.44 COC(=O)CC(C)CC(=O)C 1458a_100000732146_200000210301 [0,2,0,0,0,0|1,0,0]=3 1035 B10R0.44 COC(=O)CC(C)CC(=O)[13CH3] 1458a_100000732146_200025704644 [0,2,0,0,0,0|1,0,0]=3 1036 B10R0.44 COC(=O)CN(C)CC(=O)N 2230a_100000198492_100000747473 [0,2,0,0,0,0|2,0,0]=4 1037 B10R0.44 COC(=O)CN(C)CC(=O)N 2230a_100000739694_100000747449 [0,2,0,0,0,0|2,0,0]=4 1038 B10R0.44 COC(=O)CN(C)CC(=O)O 269956a_100000746989_100000747449 [0,2,0,0,0,0|1,0,0]=3 1039 B10R0.44 COC(=O)C[C@@H](C)NC(=O)C 188690a_100016994721_100015343762 [0,2,0,0,0,0|2,0,0]=4 1040 B10R0.57 CCC(=O)C(C)NCC(=O)O 269956a_100016091260_100000742827 [0,2,0,0,0,0|2,0,0]=4 1041 B10R0.57 CN(CCC(=O)N)C(=O)CO 240690a_100000730477_100000210174 [0,2,0,0,0,0|2,0,0]=4 1042 B10R0.57 CN(CCC(=O)N)C(=O)CO 527a_100000730477_100000210174 [0,2,0,0,0,0|2,0,0]=4 1043 B10R0.57 CNC(=O)C(C)NCC(=O)O 269956a_100016091260_100000209862 [0,2,0,0,0,0|2,0,0]=4 1044 B10R0.57 COC(=O)C(C)CCC(=O)C 1458a_100000070787_100000034942 [0,2,0,0,0,0|1,0,0]=3 1045 B10R0.57 COC(=O)C(C)NCC(=O)N 2230a_100000711301_100000211248 [0,2,0,0,0,0|2,0,0]=4 1046 B10R0.57 COC(=O)C(C)OCC(=O)C 34a_100000211253_100000211248 [0,2,0,0,0,0|2,0,0]=4 1047 B10R0.57 COC(=O)C(C)OCC(=O)N 34a_100011215400_100000187820 [0,2,0,0,0,0|2,0,0]=4 1048 B10R0.57 COC(=O)C(C)OCC(=O)[O-] 34a_100011215400_100020667443 [0,2,0,0,0,0|1,0,1]=4 1049 B10R0.57 COC(=O)C(C)SCC(=O)N 62a_100000211248_100000747473 [0,2,0,0,0,0|2,0,0]=4 1050 B10R0.57 COC(=O)C(C)SCC(=O)N 62a_100000747473_100000211248 [0,2,0,0,0,0|2,0,0]=4 1051 B10R0.57 COC(=O)C(C)SCC(=O)[O-] 62a_100000211248_100020667443 [0,2,0,0,0,0|1,0,1]=4 1052 B10R0.57 COC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100000211248 [0,2,0,0,0,0|1,0,1]=4 1053 B10R0.57 COC(=O)C(O)CNC(=O)C 188690a_100000695228_100015343762 [0,2,0,0,0,0|2,0,0]=4 1054 B10R0.59 C#CC(=O)CCCC(=O)NC 1458a_100000211873_100000741757 [0,2,0,0,0,0|2,0,0]=4 1055 B10R0.59 C#CC(=O)CCCC(=O)OC 1458a_100000211873_100011218270 [0,2,0,0,0,0|1,0,0]=3 1056 B10R0.59 C=CC(=O)CCCC(=O)NC 1458a_100000185746_100000741757 [0,2,0,0,0,0|2,0,0]=4 1057 B10R0.59 C=CC(=O)CCCC(=O)OC 1458a_100000185746_100011218270 [0,2,0,0,0,0|1,0,0]=3 1058 B10R0.59 C=CC(=O)OCCC(=O)CO 1458a_100000210174_100009813456 [0,2,0,0,0,0|2,0,0]=4 1059 B10R0.59 CCC(=O)CCCC(=O)NC 1458a_100000210414_100000741757 [0,2,0,0,0,0|2,0,0]=4 1060 B10R0.59 CCC(=O)CCCC(=O)OC 1458a_100000210414_100011218270 [0,2,0,0,0,0|1,0,0]=3 1061 B10R0.59 CCC(=O)CCCC(=O)OC 1458a_100000239890_100000210202 [0,2,0,0,0,0|1,0,0]=3 1062 B10R0.59 CCC(=O)COCC(=O)OC 34a_100000725409_100000747449 [0,2,0,0,0,0|2,0,0]=4 1063 B10R0.59 CCC(=O)CSCC(=O)OC 1458a_100000191316_100000210202 [0,2,0,0,0,0|2,0,0]=4 1064 B10R0.59 CCC(=O)CSCC(=O)OC 62a_100000747405_100000747449 [0,2,0,0,0,0|2,0,0]=4 1065 B10R0.59 CCC(=O)CSCC(=O)OC 62a_100000747449_100000747405 [0,2,0,0,0,0|2,0,0]=4 1066 B10R0.59 CCC(=O)NCCC(=O)OC 188690a_100000683876_100000210414 [0,2,0,0,0,0|2,0,0]=4 1067 B10R0.59 CNC(=O)CCCC(=O)CO 1458a_100000210174_100000741757 [0,2,0,0,0,0|1,0,0]=3 1068 B10R0.59 CNC(=O)CCCC(=O)OC 11a_106832991635_100000239890 [0,2,0,0,0,0|1,0,0]=3 1069 B10R0.59 CNC(=O)CCCC(=O)OC 1626a_100102657272_100000239890 [0,2,0,0,0,0|1,0,0]=3 1070 B10R0.59 CNC(=O)CCCC(=O)OC 240690a_100102657272_100000239890 [0,2,0,0,0,0|1,0,0]=3 1071 B10R0.59 CNC(=O)CCCC(=O)OC 527a_100102657272_100000239890 [0,2,0,0,0,0|1,0,0]=3 1072 B10R0.59 CNC(=O)CCNC(=O)CO 240690a_100000738227_100000210174 [0,2,0,0,0,0|2,0,0]=4 1073 B10R0.59 CNC(=O)CCNC(=O)CO 527a_100000738227_100000210174 [0,2,0,0,0,0|2,0,0]=4 1074 B10R0.59 CNC(=O)CNCC(=O)OC 2230a_100000693194_100000747449 [0,2,0,0,0,0|2,0,0]=4 1075 B10R0.59 CNC(=O)COCC(=O)OC 34a_100000750040_100000747449 [0,2,0,0,0,0|2,0,0]=4 1076 B10R0.59 CNC(=O)CSCC(=O)OC 11a_106832991635_100000191316 [0,2,0,0,0,0|2,0,0]=4 1077 B10R0.59 CNC(=O)CSCC(=O)OC 1626a_100102657272_100000191316 [0,2,0,0,0,0|2,0,0]=4 1078 B10R0.59 CNC(=O)CSCC(=O)OC 240690a_100102657272_100000191316 [0,2,0,0,0,0|2,0,0]=4 1079 B10R0.59 CNC(=O)CSCC(=O)OC 62a_100000183359_100000747449 [0,2,0,0,0,0|2,0,0]=4 1080 B10R0.59 CNC(=O)CSCC(=O)OC 62a_100000747449_100000183359 [0,2,0,0,0,0|2,0,0]=4 1081 B10R0.59 CNC(=O)OCCC(=O)CO 1458a_100000210174_200011997002 [0,2,0,0,0,0|2,0,0]=4 1082 B10R0.59 COC(=O)CCCC(=O)CF 1458a_100000239890_100015361967 [0,2,0,0,0,0|1,0,0]=3 1083 B10R0.59 COC(=O)CCCC(=O)CO 1458a_100000210174_100011218270 [0,2,0,0,0,0|0,0,0]=2 1084 B10R0.59 COC(=O)CCNC(=O)CO 188690a_100000683876_100000210174 [0,2,0,0,0,0|1,0,0]=3 1085 B10R0.59 COC(=O)CSCC(=O)CF 1458a_100000191316_100015361967 [0,2,0,0,0,0|2,0,0]=4 1086 B10R0.59 COC(=O)CSCC(=O)OC 62a_100000747449_100000747449 [0,2,0,0,0,0|1,0,0]=3 1087 B10R0.60 CS(=O)(=O)CCCC(=O)CO 1458a_100000210174_100000754308 [0,2,0,0,0,0|1,0,1]=4 1088 B10R0.60 NS(=O)(=O)CCCC(=O)CO 1458a_100000210174_100000750626 [0,2,0,0,0,0|1,0,1]=4 1089 B10R0.60 O=C(CO)CCCS(=O)(=O)[O-] 1458a_100000210174_100009813499 [0,2,0,0,0,0|1,0,1]=4 1090 B10R0.82 CCC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747405 [0,2,0,0,0,0|2,0,0]=4 1091 B10R0.82 CNC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000183359 [0,2,0,0,0,0|2,0,0]=4 1092 B10R0.82 COC(=O)CCN(C)C(=O)C 11a_100025711912_100015343762 [0,2,0,0,0,0|2,0,0]=4 1093 B10R0.82 COC(=O)CCN(C)C(=O)C 1626a_100025711912_100015343762 [0,2,0,0,0,0|2,0,0]=4 1094 B10R0.82 COC(=O)CCN(C)C(=O)C 240690a_100025711912_100015343762 [0,2,0,0,0,0|2,0,0]=4 1095 B10R0.82 COC(=O)CCN(C)C(=O)C 527a_100025711912_100103153847 [0,2,0,0,0,0|2,0,0]=4 1096 B10R0.82 COC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747449 [0,2,0,0,0,0|1,0,0]=3 1097 B10R0.82 COC(=O)CN[C@H](C)C(=O)N 2230a_100000119354_100000747449 [0,2,0,0,0,0|2,0,0]=4 1098 B10R0.82 COC(=O)CN[C@H](C)C(=O)N 34a_100000119354_100000747449 [0,2,0,0,0,0|2,0,0]=4 1099 B10R0.82 COC(=O)COC(C)C(=O)C 34a_100000212229_100000747449 [0,2,0,0,0,0|2,0,0]=4 1100 B10R0.82 COC(=O)CO[C@@H](C)C(=O)[O-] 7a_217856618621_100000747449 [0,2,0,0,0,0|1,0,1]=4 1101 B10R0.82 COC(=O)CO[C@H](C)C(=O)N 34a_100000731257_100000747449 [0,2,0,0,0,0|2,0,0]=4 1102 B10R0.82 COC(=O)CO[C@H](C)C(=O)N 7a_100000731257_100000747449 [0,2,0,0,0,0|2,0,0]=4 1103 B10R0.82 COC(=O)CSC(C)C(=O)C 62a_100000747449_100009814033 [0,2,0,0,0,0|2,0,0]=4 1104 B10R0.82 COC(=O)CSC(C)C(=O)C 62a_100009814033_100000747449 [0,2,0,0,0,0|2,0,0]=4 1105 B10R0.82 COC(=O)CSC(C)C(=O)N 62a_100000702099_100000747449 [0,2,0,0,0,0|2,0,0]=4 1106 B10R0.82 COC(=O)CSC(C)C(=O)N 62a_100000747449_100000702099 [0,2,0,0,0,0|2,0,0]=4 1107 B10R0.82 COC(=O)CSC(F)C(=O)N 62a_100000747449_100009813875 [0,2,0,0,0,0|2,0,0]=4 1108 B10R0.82 COC(=O)CSC(F)C(=O)N 62a_100009813875_100000747449 [0,2,0,0,0,0|2,0,0]=4 1109 B10R0.82 COC(=O)CSC(F)C(=O)[O-] 62a_100000747449_100020610796 [0,2,0,0,0,0|1,0,1]=4 1110 B10R0.82 COC(=O)CSC(F)C(=O)[O-] 62a_100020610796_100000747449 [0,2,0,0,0,0|1,0,1]=4 1111 B10R0.13 CC(=O)C(C)N(C)CC(=O)O 269956a_100000746989_100009814033 [0,2,0,0,0,0|2,0,0]=4 1112 B10R0.13 CC(C(=O)O)N(C)CC(=O)N 269956a_100000749554_100000187820 [0,2,0,0,0,0|2,0,0]=4 1113 B10R0.13 CC(C(=O)O)N(C)CC(=O)[O-] 269956a_100000749554_100020667443 [0,2,0,0,0,0|1,0,1]=4 1114 B10R0.43 CC(=O)C(C)(C)NCC(=O)O 269956a_100016091260_100000075568 [0,2,0,0,0,0|2,0,0]=4 1115 B10R0.84 C=C[C@H](NCC(=O)N)C(=O)O 269956a_100016992060_100000187820 [0,2,0,0,0,0|2,0,0]=4 1116 B10R0.84 C=C[C@H](NCC(=O)[O-])C(=O)O 269956a_100016992060_100020667443 [0,2,0,0,0,0|1,0,1]=4 1117 B10R0.84 CCC(NCC(=O)O)C(=O)N 269956a_100016091260_200011216081 [0,2,0,0,0,0|2,0,0]=4 1118 B10R0.84 CC[C@@H](NCC(=O)N)C(=O)O 269956a_100000747097_100000187820 [0,2,0,0,0,0|2,0,0]=4 1119 B10R0.84 CC[C@@H](NCC(=O)[O-])C(=O)O 269956a_100000747097_100020667443 [0,2,0,0,0,0|1,0,1]=4 1120 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200000210301 [0,2,0,0,0,0|2,0,0]=4 1121 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200000210301 [0,2,0,0,0,0|2,0,0]=4 1122 B10R0.84 CN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_200000210301 [0,2,0,0,0,0|2,0,0]=4 1123 B10R0.84 CS(=O)CC[C@H](N[13CH3])C(=O)O 269956a_100015235763_200025704644 [0,2,0,0,0,0|2,0,0]=4 1124 B10R0.84 NC(=O)CNC(CO)C(=O)O 269956a_100000187304_100000187820 [0,2,0,0,0,0|2,0,0]=4 1125 B10R0.84 O=C([O-])CNC(CO)C(=O)O 269956a_100000187304_100020667443 [0,2,0,0,0,0|1,0,1]=4 1126 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200025704644 [0,2,0,0,0,0|2,0,0]=4 1127 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200025704644 [0,2,0,0,0,0|2,0,0]=4 1128 B10R0.93 CC(=O)C(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009814033 [0,2,0,0,0,0|2,0,0]=4 1129 B10R0.70 CCN(CC(=O)N)CC(=O)O 269956a_100000746405_100000187820 [0,2,0,0,0,0|2,0,0]=4 1130 B10R0.70 CCN(CC(=O)[O-])CC(=O)O 269956a_100000746405_100020667443 [0,2,0,0,0,0|1,0,1]=4 1131 B8R1.7 CC(=O)[C@@H]1CCCO1 1458a_100000686382_200000210301 [1,0,0,1,0,0|1,0,1]=4 1132 B8R1.7 [13CH3]C(=O)[C@@H]1CCCO1 1458a_100000686382_200025704644 [1,0,0,1,0,0|1,0,1]=4 1133 B8R1.31 CC(=O)C1CCC1=O 1458a_100000070787_100009892977 [1,0,0,1,0,0|1,0,0]=3 1134 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [1,0,0,1,0,0|2,0,0]=4 1135 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [1,0,0,1,0,0|2,0,0]=4 1136 B8R1.34 CC(=O)CC1CCO1 1458a_100000070787_100000103362 [1,0,0,1,0,0|1,0,1]=4 1137 B8R1.35 CC(=O)CCC1CO1 1458a_100000070787_100000732470 [1,0,0,1,0,0|1,0,1]=4 1138 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,0,0,1,1,0|2,0,0]=4 1139 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,0,0,1,1,0|2,0,0]=4 1140 B10R1.54 CC(=O)CC1CCC(=O)N1 1458a_100000026770_200000210301 [0,0,0,1,0,1|2,0,0]=4 1141 B10R1.54 CC(=O)CC1CNC(=O)O1 1458a_100000070787_100000181169 [0,0,0,1,0,1|1,0,0]=3 1142 B10R1.54 CC(=O)CC1COC(=O)O1 1458a_100000070787_100000073702 [0,0,0,1,0,1|1,0,0]=3 1143 B10R1.54 CC(=O)C[C@@H]1CCC(=O)N1 1458a_100000070787_100015189358 [0,0,0,1,0,1|2,0,0]=4 1144 B10R1.54 CC(=O)C[C@H]1COC(=O)N1 1458a_100000070787_100015307671 [0,0,0,1,0,1|2,0,0]=4 1145 B10R1.54 [13CH3]C(=O)CC1CCC(=O)N1 1458a_100000026770_200025704644 [0,0,0,1,0,1|2,0,0]=4 1146 B10R1.82 NC(=O)CSC1CC(=O)C1 62a_100009894365_100000747473 [0,0,0,1,0,1|2,0,0]=4 1147 B10R1.82 O=C(O)CNC1CC(=O)C1 269956a_100016091260_100009894365 [0,0,0,1,0,1|1,0,0]=3 1148 B10R1.82 O=C([O-])CSC1CC(=O)C1 62a_100009894365_100020667443 [0,0,0,1,0,1|1,0,1]=4 1149 B10R1.113 CC(=O)C1CCNC(=O)C1 1458a_100000132800_200000210301 [0,0,0,1,0,1|2,0,0]=4 1150 B10R1.113 CC(=O)C1CSCC(=O)N1 1458a_100000045068_200000210301 [0,0,0,1,0,1|2,0,0]=4 1151 B10R1.113 CC(=O)[C@H]1CCCC(=O)N1 1458a_100000705292_200000210301 [0,0,0,1,0,1|2,0,0]=4 1152 B10R1.113 [13CH3]C(=O)C1CCNC(=O)C1 1458a_100000132800_200025704644 [0,0,0,1,0,1|2,0,0]=4 1153 B10R1.113 [13CH3]C(=O)C1CSCC(=O)N1 1458a_100000045068_200025704644 [0,0,0,1,0,1|2,0,0]=4 1154 B10R1.113 [13CH3]C(=O)[C@H]1CCCC(=O)N1 1458a_100000705292_200025704644 [0,0,0,1,0,1|2,0,0]=4 1155 B10R1.126 O=C(O)CNCCC1CO1 269956a_100016091260_100000732470 [0,0,0,1,0,1|1,0,1]=4 1156 B10R1.361 CC(=O)N1CC[C@H]1C(=O)[13CH3] 1458a_200015362969_200025704644 [0,0,0,1,0,1|2,0,0]=4 1157 B10R1.361 CC(=O)[C@@H]1CCN1C(=O)C 1458a_200015362969_200000210301 [0,0,0,1,0,1|2,0,0]=4 1158 B10R1.13 CC(=O)C1CCC(=O)NC1 1458a_100000740907_200000210301 [0,1,0,1,0,0|2,0,0]=4 1159 B10R1.13 [13CH3]C(=O)C1CCC(=O)NC1 1458a_100000740907_200025704644 [0,1,0,1,0,0|2,0,0]=4 1160 B10R1.14 CCC(=O)C1CCC(=O)N1 1458a_100000210400_100000210202 [0,1,0,1,0,0|2,0,0]=4 1161 B10R1.14 CCC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_100000210202 [0,1,0,1,0,0|1,0,0]=3 1162 B10R1.14 CNC(=O)C1CCC(=O)N1 240690a_100102657272_100000210400 [0,1,0,1,0,0|2,0,0]=4 1163 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 11a_106832991635_100009814974 [0,1,0,1,0,0|1,0,0]=3 1164 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 1626a_100102657272_100009814974 [0,1,0,1,0,0|1,0,0]=3 1165 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 240690a_100102657272_100009814974 [0,1,0,1,0,0|1,0,0]=3 1166 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 527a_100102657272_100009814974 [0,1,0,1,0,0|1,0,0]=3 1167 B10R1.14 O=C1CCC(N1)C(=O)CF 1458a_100000210400_100015361967 [0,1,0,1,0,0|2,0,0]=4 1168 B10R1.14 O=C1CC[C@H](O1)C(=O)CF 1458a_100009814974_100015361967 [0,1,0,1,0,0|1,0,0]=3 1169 B10R1.117 CC(=O)CCC1CCC1=O 1458a_100000070787_200016118888 [0,1,0,1,0,0|2,0,0]=4 1170 B10R1.117 O=C(O)CNC1CCC1=O 269956a_100016091260_100009892977 [0,1,0,1,0,0|2,0,0]=4 1171 B10R1.150 C#CC(=O)CC1CC(=O)C1 1458a_100000211873_100009874392 [0,1,0,1,0,0|2,0,0]=4 1172 B10R1.150 C=CC(=O)CC1CC(=O)C1 1458a_100000185746_100009874392 [0,1,0,1,0,0|2,0,0]=4 1173 B10R1.150 CCC(=O)CC1CC(=O)C1 1458a_100000210414_100009874392 [0,1,0,1,0,0|2,0,0]=4 1174 B10R1.150 O=C(CO)CC1CC(=O)C1 1458a_100000210174_100009874392 [0,1,0,1,0,0|1,0,0]=3 1175 B10R1.153 O=C(CO)CCCC1CO1 1458a_100000210174_100000733510 [0,1,0,1,0,0|1,0,1]=4 1176 B10R1.194 CC(=O)[C@H]1CCC(=O)N1C 1458a_100010979499_200000210301 [0,1,0,1,0,0|2,0,0]=4 1177 B10R1.194 CN1C(=O)CC[C@@H]1C(=O)[13CH3] 1458a_100010979499_200025704644 [0,1,0,1,0,0|2,0,0]=4 1178 B10R1.408 COC(=O)C1CC1C(=O)C 1458a_100000750770_200000210301 [0,1,0,1,0,0|1,0,0]=3 1179 B10R1.408 COC(=O)C1CC1C(=O)[13CH3] 1458a_100000750770_200025704644 [0,1,0,1,0,0|1,0,0]=3 1180 B10R1.408 COC(=O)C1CN1C(=O)C 240690a_200009830135_100015343762 [0,1,0,1,0,0|2,0,0]=4 1181 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,0,0,0,2,0|2,0,0]=4 1182 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,0,0,0,2,0|2,0,0]=4 1183 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,0,0,0,2,0|1,0,1]=4 1184 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,0,0,0,2,0|2,0,0]=4 1185 B10R0.97 C=C(C)CCNOCC(=O)O 269956a_100000106656_100000730704 [0,0,0,0,0,2|2,0,0]=4 1186 B10R0.97 CC(=CCCNCC(=O)O)C 269956a_100016091260_100011217483 [0,0,0,0,0,2|2,0,0]=4 1187 B10R0.97 CC(=O)CCCCCC(=O)N 1458a_100000070787_100009817443 [0,0,0,0,0,2|2,0,0]=4 1188 B10R0.97 CC(=O)CCCCOC(=O)C 1458a_100000070787_100000033659 [0,0,0,0,0,2|2,0,0]=4 1189 B10R0.97 CC(=O)CCCCSC(=O)C 1458a_100000070787_200010402107 [0,0,0,0,0,2|2,0,0]=4 1190 B10R0.97 CC(=O)CCCNCC(=O)O 269956a_100016091260_100011215641 [0,0,0,0,0,2|1,0,0]=3 1191 B10R0.97 CC(=O)CCCOCC(=O)C 34a_100000211253_100000685027 [0,0,0,0,0,2|2,0,0]=4 1192 B10R0.97 CC(=O)CCCOCC(=O)N 34a_100000759063_100000187820 [0,0,0,0,0,2|2,0,0]=4 1193 B10R0.97 CC(=O)CCCOCC(=O)N 7a_100000759063_100000187820 [0,0,0,0,0,2|2,0,0]=4 1194 B10R0.97 CC(=O)CCCOCC(=O)[O-] 34a_100000759063_100020667443 [0,0,0,0,0,2|1,0,1]=4 1195 B10R0.97 CC(=O)CCCSCC(=O)N 62a_100000747473_100011215641 [0,0,0,0,0,2|2,0,0]=4 1196 B10R0.97 CC(=O)CCCSCC(=O)N 62a_100011215641_100000747473 [0,0,0,0,0,2|2,0,0]=4 1197 B10R0.97 CC(=O)CCCSCC(=O)[O-] 62a_100011215641_100020667443 [0,0,0,0,0,2|1,0,1]=4 1198 B10R0.97 CC(=O)CCCSCC(=O)[O-] 62a_100020667443_100011215641 [0,0,0,0,0,2|1,0,1]=4 1199 B10R0.97 CC(=O)CCNOCC(=O)O 269956a_100000106656_100000053229 [0,0,0,0,0,2|1,0,0]=3 1200 B10R0.97 CC(=O)CCOCCC(=O)C 7a_100000759926_100000053229 [0,0,0,0,0,2|2,0,0]=4 1201 B10R0.97 CC(=O)CCOCCC(=O)N 34a_100000759926_100000731001 [0,0,0,0,0,2|2,0,0]=4 1202 B10R0.97 CC(=O)CCOCCC(=O)N 7a_100000757172_100000053229 [0,0,0,0,0,2|2,0,0]=4 1203 B10R0.97 CC(=O)CCOCCC(=O)N 7a_100000759926_100000744528 [0,0,0,0,0,2|2,0,0]=4 1204 B10R0.97 CC(=O)CCOCOC(=O)C 34a_100000759926_100009813279 [0,0,0,0,0,2|2,0,0]=4 1205 B10R0.97 CC(=O)CCSCCC(=O)C 62a_100000053229_100000053229 [0,0,0,0,0,2|2,0,0]=4 1206 B10R0.97 CC(=O)CCSCCC(=O)N 62a_100000053229_100000744528 [0,0,0,0,0,2|2,0,0]=4 1207 B10R0.97 CC(=O)CCSCCC(=O)N 62a_100000744528_100000053229 [0,0,0,0,0,2|2,0,0]=4 1208 B10R0.97 CC(=O)CCSCOC(=O)C 62a_100000053229_100000076356 [0,0,0,0,0,2|2,0,0]=4 1209 B10R0.97 CC(=O)CCSCOC(=O)C 62a_100000076356_100000053229 [0,0,0,0,0,2|2,0,0]=4 1210 B10R0.97 CC(=O)COCCCC(=O)N 34a_100000211253_100102525003 [0,0,0,0,0,2|2,0,0]=4 1211 B10R0.97 CC(=O)COCCOC(=O)C 34a_100000211253_100009814007 [0,0,0,0,0,2|2,0,0]=4 1212 B10R0.97 CC(=O)COCCOC(=O)N 34a_100000211253_200011214921 [0,0,0,0,0,2|2,0,0]=4 1213 B10R0.97 CC(=O)NCCCCC(=O)N 11a_100000696515_100015343762 [0,0,0,0,0,2|2,0,0]=4 1214 B10R0.97 CC(=O)NCCCCC(=O)N 1626a_100000696515_100015343762 [0,0,0,0,0,2|2,0,0]=4 1215 B10R0.97 CC(=O)NCCCCC(=O)N 240690a_100000696515_100015343762 [0,0,0,0,0,2|2,0,0]=4 1216 B10R0.97 CC(=O)NCCCCC(=O)N 527a_100000696515_100103153847 [0,0,0,0,0,2|2,0,0]=4 1217 B10R0.97 CC(=O)NCCCNC(=O)C 11a_100000736810_100015343762 [0,0,0,0,0,2|2,0,0]=4 1218 B10R0.97 CC(=O)NCCCNC(=O)C 240690a_100000736810_100015343762 [0,0,0,0,0,2|2,0,0]=4 1219 B10R0.97 CC(=O)NCCCNC(=O)C 527a_100000736810_100103153847 [0,0,0,0,0,2|2,0,0]=4 1220 B10R0.97 CC(=O)NCCNCC(=O)N 2230a_100000209853_100000747473 [0,0,0,0,0,2|2,0,0]=4 1221 B10R0.97 CC(=O)NCCNCC(=O)N 2230a_100000711301_100000189650 [0,0,0,0,0,2|2,0,0]=4 1222 B10R0.97 CC(=O)NCCNCC(=O)O 269956a_100016091260_100000189650 [0,0,0,0,0,2|1,0,0]=3 1223 B10R0.97 CC(=O)NCCOCC(=O)N 34a_100000158858_100000187820 [0,0,0,0,0,2|2,0,0]=4 1224 B10R0.97 CC(=O)NCCOCC(=O)[O-] 34a_100000158858_100020667443 [0,0,0,0,0,2|1,0,1]=4 1225 B10R0.97 CC(=O)NCCSCC(=O)N 62a_100000189650_100000747473 [0,0,0,0,0,2|2,0,0]=4 1226 B10R0.97 CC(=O)NCCSCC(=O)N 62a_100000747473_100000189650 [0,0,0,0,0,2|2,0,0]=4 1227 B10R0.97 CC(=O)NCCSCC(=O)[O-] 62a_100000189650_100020667443 [0,0,0,0,0,2|1,0,1]=4 1228 B10R0.97 CC(=O)NCCSCC(=O)[O-] 62a_100020667443_100000189650 [0,0,0,0,0,2|1,0,1]=4 1229 B10R0.97 CC(=O)OCCNCC(=O)O 269956a_100016091260_100009814007 [0,0,0,0,0,2|1,0,0]=3 1230 B10R0.97 CC(=O)OCCSCC(=O)N 62a_100000747473_100009814007 [0,0,0,0,0,2|2,0,0]=4 1231 B10R0.97 CC(=O)OCCSCC(=O)N 62a_100009814007_100000747473 [0,0,0,0,0,2|2,0,0]=4 1232 B10R0.97 CC(=O)OCCSCC(=O)[O-] 62a_100009814007_100020667443 [0,0,0,0,0,2|1,0,1]=4 1233 B10R0.97 CC(=O)OCCSCC(=O)[O-] 62a_100020667443_100009814007 [0,0,0,0,0,2|1,0,1]=4 1234 B10R0.97 CC(=O)OCNOCC(=O)O 269956a_100000106656_100000076356 [0,0,0,0,0,2|2,0,0]=4 1235 B10R0.97 CC(=O)OCOCCC(=O)N 34a_100000757172_100009813279 [0,0,0,0,0,2|2,0,0]=4 1236 B10R0.97 CC(=O)OCSCCC(=O)N 62a_100000076356_100000744528 [0,0,0,0,0,2|2,0,0]=4 1237 B10R0.97 CC(=O)OCSCCC(=O)N 62a_100000744528_100000076356 [0,0,0,0,0,2|2,0,0]=4 1238 B10R0.97 CC(O)CCCNCC(=O)O 269956a_100016091260_200000718107 [0,0,0,0,0,2|1,0,1]=4 1239 B10R0.97 CC(O)CCNOCC(=O)O 269956a_100000106656_100012276601 [0,0,0,0,0,2|1,0,1]=4 1240 B10R0.97 NC(=O)CCCNCC(=O)N 34a_100000739312_100000187820 [0,0,0,0,0,2|2,0,0]=4 1241 B10R0.97 NC(=O)CCCNCC(=O)O 269956a_100016091260_100102525003 [0,0,0,0,0,2|1,0,0]=3 1242 B10R0.97 NC(=O)CCCNCC(=O)[O-] 34a_100000739312_100020667443 [0,0,0,0,0,2|1,0,1]=4 1243 B10R0.97 NC(=O)CCCSCC(=O)N 62a_100000747473_100102525003 [0,0,0,0,0,2|2,0,0]=4 1244 B10R0.97 NC(=O)CCCSCC(=O)N 62a_100102525003_100000747473 [0,0,0,0,0,2|2,0,0]=4 1245 B10R0.97 NC(=O)CCCSCC(=O)[O-] 62a_100020667443_100102525003 [0,0,0,0,0,2|1,0,1]=4 1246 B10R0.97 NC(=O)CCCSCC(=O)[O-] 62a_100102525003_100020667443 [0,0,0,0,0,2|1,0,1]=4 1247 B10R0.97 NC(=O)CCNOCC(=O)O 269956a_100000106656_100000744528 [0,0,0,0,0,2|1,0,0]=3 1248 B10R0.97 NC(=O)CCOCCC(=O)N 34a_100000757172_100000731001 [0,0,0,0,0,2|2,0,0]=4 1249 B10R0.97 NC(=O)CCOCCC(=O)N 7a_100000757172_100000744528 [0,0,0,0,0,2|2,0,0]=4 1250 B10R0.97 NC(=O)CCSCCC(=O)N 62a_100000744528_100000744528 [0,0,0,0,0,2|2,0,0]=4 1251 B10R0.97 NC(=O)CNCCNC(=O)N 2230a_100000711301_200000034859 [0,0,0,0,0,2|2,0,0]=4 1252 B10R0.97 NC(=O)CNCCNC(=O)N 34a_100020590234_100000187820 [0,0,0,0,0,2|2,0,0]=4 1253 B10R0.97 NC(=O)COCCNC(=O)N 34a_100000181757_100000187820 [0,0,0,0,0,2|2,0,0]=4 1254 B10R0.97 NC(=O)COCCOC(=O)N 7a_100000766696_100000187820 [0,0,0,0,0,2|2,0,0]=4 1255 B10R0.97 NC(=O)CSCCNC(=O)N 62a_100000747473_200000034859 [0,0,0,0,0,2|2,0,0]=4 1256 B10R0.97 NC(=O)CSCCNC(=O)N 62a_200000034859_100000747473 [0,0,0,0,0,2|2,0,0]=4 1257 B10R0.97 NC(=O)CSCCOC(=O)N 62a_100000747473_200011214921 [0,0,0,0,0,2|2,0,0]=4 1258 B10R0.97 NC(=O)CSCCOC(=O)N 62a_200011214921_100000747473 [0,0,0,0,0,2|2,0,0]=4 1259 B10R0.97 NC(=O)NCCNCC(=O)O 269956a_100016091260_200000034859 [0,0,0,0,0,2|1,0,0]=3 1260 B10R0.97 NC(=O)NCCNCC(=O)[O-] 34a_100020590234_100020667443 [0,0,0,0,0,2|1,0,1]=4 1261 B10R0.97 NC(=O)NCCOCC(=O)[O-] 34a_100000181757_100020667443 [0,0,0,0,0,2|1,0,1]=4 1262 B10R0.97 NC(=O)NCCSCC(=O)[O-] 62a_100020667443_200000034859 [0,0,0,0,0,2|1,0,1]=4 1263 B10R0.97 NC(=O)NCCSCC(=O)[O-] 62a_200000034859_100020667443 [0,0,0,0,0,2|1,0,1]=4 1264 B10R0.97 NC(=O)OCCSCC(=O)[O-] 62a_100020667443_200011214921 [0,0,0,0,0,2|1,0,1]=4 1265 B10R0.97 NC(=O)OCCSCC(=O)[O-] 62a_200011214921_100020667443 [0,0,0,0,0,2|1,0,1]=4 1266 B10R0.97 O=C(O)CNCCC=C(F)F 269956a_100016091260_200009816681 [0,0,0,0,0,2|2,0,0]=4