0 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.2 C=C(C)CN(C)C 2230a_100000225649_200000210301 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.2 C=C(C)CN(C)C 2230a_100102631434_100000748629 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.2 C=C(C)CN(C)C 269982a_100000225649_200000210301 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.2 C=C(C)CN(C)C 269982a_100102631434_100000748629 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.2 C=C(C)CN(C)[13CH3] 2230a_100000225649_200025704644 [0,0,0,0,0,0|4,0,0]=4 6 B6R0.2 C=C(C)CN(C)[13CH3] 269982a_100000225649_200025704644 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.2 C=C(F)CN(C)C 2230a_100102631434_100009893438 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.2 C=C(F)CN(C)C 269982a_100102631434_100009893438 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.2 CC(=CC(=O)[13CH3])C 1458a_100000211388_200025704644 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.2 CC(=CC(=O)[13CH3])Cl 1458a_200042562850_200025704644 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.2 CC(=CC(=O)[13CH3])I 1458a_100025716642_200025704644 [0,0,0,0,0,0|2,0,1]=3 13 B6R0.2 CC(=O)C=C(C)C 1458a_100000211388_200000210301 [0,0,0,0,0,0|2,0,1]=3 14 B6R0.2 CC(=O)C=C(C)Cl 1458a_200042562850_200000210301 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.2 CC(=O)C=C(C)I 1458a_100025716642_200000210301 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.2 CC(=O)C=C(Cl)Cl 1458a_100000137448_200000210301 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [0,0,0,0,0,0|1,0,0]=1 18 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [0,0,0,0,0,0|1,0,0]=1 19 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [0,0,0,0,0,0|0,0,1]=1 20 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [0,0,0,0,0,0|2,0,1]=3 21 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [0,0,0,0,0,0|2,0,1]=3 22 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [0,0,0,0,0,0|1,0,1]=2 23 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [0,0,0,0,0,0|2,0,1]=3 24 B6R0.2 CC(=O)CN(C)C 1458a_100000750896_200000210301 [0,0,0,0,0,0|3,0,0]=3 25 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [0,0,0,0,0,0|1,0,1]=2 26 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [0,0,0,0,0,0|1,0,1]=2 27 B6R0.2 CC(=O)C[S+](C)C 1458a_200159257847_200000210301 [0,0,0,0,0,0|3,0,0]=3 28 B6R0.2 CC(=O)NC(C)C 11a_100138425928_100015343762 [0,0,0,0,0,0|3,0,1]=4 29 B6R0.2 CC(=O)NC(C)C 1626a_100138425928_100015343762 [0,0,0,0,0,0|3,0,1]=4 30 B6R0.2 CC(=O)NC(C)C 240690a_100138425928_100015343762 [0,0,0,0,0,0|3,0,1]=4 31 B6R0.2 CC(=O)NC(C)C 527a_100138425928_100103153847 [0,0,0,0,0,0|3,0,1]=4 32 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [0,0,0,0,0,0|2,0,1]=3 33 B6R0.2 CC(O)CN(C)C 2230a_100000227577_200000210301 [0,0,0,0,0,0|3,0,1]=4 34 B6R0.2 CC(O)CN(C)C 2230a_100102631434_100011218427 [0,0,0,0,0,0|3,0,1]=4 35 B6R0.2 CC(O)CN(C)C 269982a_100000227577_200000210301 [0,0,0,0,0,0|3,0,1]=4 36 B6R0.2 CC(O)CN(C)C 269982a_100102631434_100011218427 [0,0,0,0,0,0|3,0,1]=4 37 B6R0.2 CC(O)CN(C)[13CH3] 2230a_100000227577_200025704644 [0,0,0,0,0,0|3,0,1]=4 38 B6R0.2 CC(O)CN(C)[13CH3] 269982a_100000227577_200025704644 [0,0,0,0,0,0|3,0,1]=4 39 B6R0.2 CN(C)CC(=O)N 2230a_100000739694_200000210301 [0,0,0,0,0,0|3,0,0]=3 40 B6R0.2 CN(C)CC(=O)N 2230a_100102631434_100000747473 [0,0,0,0,0,0|3,0,0]=3 41 B6R0.2 CN(C)CC(=O)N 269982a_100102631434_100000187820 [0,0,0,0,0,0|3,0,0]=3 42 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [0,0,0,0,0,0|2,0,0]=2 43 B6R0.2 CN(C)CC(=O)[13CH3] 1458a_100000750896_200025704644 [0,0,0,0,0,0|3,0,0]=3 44 B6R0.2 CN(C)CC(=O)[O-] 269982a_100102631434_100020667443 [0,0,0,0,0,0|2,0,1]=3 45 B6R0.2 CN(C)C[N+](=O)[O-] 269982a_100102631434_100000761209 [0,0,0,0,0,0|3,0,1]=4 46 B6R0.2 CN([13CH3])CC(=O)N 2230a_100000739694_200025704644 [0,0,0,0,0,0|3,0,0]=3 47 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [0,0,0,0,0,0|2,0,0]=2 48 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [0,0,0,0,0,0|1,0,1]=2 49 B6R0.2 C[C@@H](O)CN(C)C 2230a_100102631434_100009817552 [0,0,0,0,0,0|3,0,1]=4 50 B6R0.2 C[C@@H](O)CN(C)C 269982a_100102631434_100009817552 [0,0,0,0,0,0|3,0,1]=4 51 B6R0.2 C[S+](C)CC(=O)[13CH3] 1458a_200159257847_200025704644 [0,0,0,0,0,0|3,0,0]=3 52 B6R0.2 [13CH3]C(=O)C=C(Cl)Cl 1458a_100000137448_200025704644 [0,0,0,0,0,0|2,0,1]=3 53 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [0,0,0,0,0,0|1,0,0]=1 54 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [1,0,0,0,0,0|1,0,1]=3 55 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [1,0,0,0,0,0|1,0,1]=3 56 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [1,0,0,0,0,0|1,0,1]=3 57 B5R0.1 C=C(C)CNC 2230a_106832991635_100000748629 [1,0,0,0,0,0|3,0,0]=4 58 B5R0.1 C=C(C)CNC 34a_100102657272_100000748629 [1,0,0,0,0,0|3,0,0]=4 59 B5R0.1 C=C(C)CNC 7a_106832991635_100000748629 [1,0,0,0,0,0|3,0,0]=4 60 B5R0.1 C=C(C)COC 34a_100000210245_200000210301 [1,0,0,0,0,0|3,0,0]=4 61 B5R0.1 C=C(C)COC 34a_100138415774_100000748629 [1,0,0,0,0,0|3,0,0]=4 62 B5R0.1 C=C(C)CO[13CH3] 34a_100000210245_200025704644 [1,0,0,0,0,0|3,0,0]=4 63 B5R0.1 C=C(C)CSC 62a_100000748629_200000210301 [1,0,0,0,0,0|3,0,0]=4 64 B5R0.1 C=C(C)CSC 62a_200000210301_100000211660 [1,0,0,0,0,0|3,0,0]=4 65 B5R0.1 C=C(C)CS[13CH3] 62a_100000748629_200025704644 [1,0,0,0,0,0|3,0,0]=4 66 B5R0.1 C=C(C)CS[13CH3] 62a_200025704644_100000211660 [1,0,0,0,0,0|3,0,0]=4 67 B5R0.1 C=C(F)CNC 2230a_106832991635_100009893438 [1,0,0,0,0,0|3,0,0]=4 68 B5R0.1 C=C(F)CNC 34a_100102657272_100009893438 [1,0,0,0,0,0|3,0,0]=4 69 B5R0.1 C=C(F)CNC 7a_106832991635_100000042424 [1,0,0,0,0,0|3,0,0]=4 70 B5R0.1 C=C(F)COC 34a_100138415774_100009893438 [1,0,0,0,0,0|3,0,0]=4 71 B5R0.1 C=C(F)COC 34a_200010262243_200000210301 [1,0,0,0,0,0|3,0,0]=4 72 B5R0.1 C=C(F)CO[13CH3] 34a_200010262243_200025704644 [1,0,0,0,0,0|3,0,0]=4 73 B5R0.1 C=C(F)CSC 62a_100000042424_200000210301 [1,0,0,0,0,0|3,0,0]=4 74 B5R0.1 C=C(F)CSC 62a_200000210301_100000042424 [1,0,0,0,0,0|3,0,0]=4 75 B5R0.1 C=C(F)CS[13CH3] 62a_100000042424_200025704644 [1,0,0,0,0,0|3,0,0]=4 76 B5R0.1 C=C(F)CS[13CH3] 62a_200025704644_100000042424 [1,0,0,0,0,0|3,0,0]=4 77 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [1,0,0,0,0,0|1,0,0]=2 78 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [1,0,0,0,0,0|1,0,0]=2 79 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [1,0,0,0,0,0|1,0,0]=2 80 B5R0.1 C=CCN(C)C 2230a_100000225617_200000210301 [1,0,0,0,0,0|3,0,0]=4 81 B5R0.1 C=CCN(C)C 2230a_100102631434_100000210623 [1,0,0,0,0,0|3,0,0]=4 82 B5R0.1 C=CCN(C)C 269982a_100000225617_200000210301 [1,0,0,0,0,0|3,0,0]=4 83 B5R0.1 C=CCN(C)C 269982a_100102631434_100000210623 [1,0,0,0,0,0|3,0,0]=4 84 B5R0.1 C=CCN(C)[13CH3] 2230a_100000225617_200025704644 [1,0,0,0,0,0|3,0,0]=4 85 B5R0.1 C=CCN(C)[13CH3] 269982a_100000225617_200025704644 [1,0,0,0,0,0|3,0,0]=4 86 B5R0.1 CC#CC(=O)C 1458a_100000763181_200000210301 [1,0,0,0,0,0|1,0,2]=4 87 B5R0.1 CC#CC(=O)[13CH3] 1458a_100000763181_200025704644 [1,0,0,0,0,0|1,0,2]=4 88 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [1,0,0,0,0,0|1,0,1]=3 89 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [1,0,0,0,0,0|1,0,1]=3 90 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [1,0,0,0,0,0|1,0,1]=3 91 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [1,0,0,0,0,0|1,0,1]=3 92 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [1,0,0,0,0,0|1,0,1]=3 93 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [1,0,0,0,0,0|1,0,1]=3 94 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,0,0,0,0,0|0,0,1]=2 95 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,0,0,0,0,0|0,0,1]=2 96 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,0,0,0,0,0|2,0,0]=3 97 B5R0.1 CC(O)CN[13CH3] 2230a_100000210904_200025704644 [1,0,0,0,0,0|2,0,1]=4 98 B5R0.1 CC(O)CN[13CH3] 34a_100000210904_200025704644 [1,0,0,0,0,0|2,0,1]=4 99 B5R0.1 CC(O)CS[13CH3] 62a_100011218427_200025704644 [1,0,0,0,0,0|2,0,1]=4 100 B5R0.1 CC(O)CS[13CH3] 62a_200025704644_100011218427 [1,0,0,0,0,0|2,0,1]=4 101 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [1,0,0,0,0,0|1,0,1]=3 102 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [1,0,0,0,0,0|1,0,1]=3 103 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [1,0,0,0,0,0|1,0,1]=3 104 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [1,0,0,0,0,0|1,0,1]=3 105 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [1,0,0,0,0,0|1,0,1]=3 106 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [1,0,0,0,0,0|2,0,1]=4 107 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [1,0,0,0,0,0|2,0,1]=4 108 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [1,0,0,0,0,0|2,0,1]=4 109 B5R0.1 CN(C)CC=O 2230a_100102631434_200015260668 [1,0,0,0,0,0|2,0,0]=3 110 B5R0.1 CN(C)CC=O 269982a_100102631434_200015260668 [1,0,0,0,0,0|2,0,0]=3 111 B5R0.1 CN(C)CCO 2230a_100000210263_200000210301 [1,0,0,0,0,0|2,0,1]=4 112 B5R0.1 CN(C)CCO 2230a_100102631434_100000211926 [1,0,0,0,0,0|2,0,1]=4 113 B5R0.1 CN(C)CCO 269982a_100000210263_200000210301 [1,0,0,0,0,0|2,0,1]=4 114 B5R0.1 CN(C)CCO 269982a_100102631434_100000211926 [1,0,0,0,0,0|2,0,1]=4 115 B5R0.1 CN([13CH3])CCO 2230a_100000210263_200025704644 [1,0,0,0,0,0|2,0,1]=4 116 B5R0.1 CN([13CH3])CCO 269982a_100000210263_200025704644 [1,0,0,0,0,0|2,0,1]=4 117 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [1,0,0,0,0,0|2,0,0]=3 118 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [1,0,0,0,0,0|2,0,0]=3 119 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [1,0,0,0,0,0|2,0,0]=3 120 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [1,0,0,0,0,0|2,0,0]=3 121 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,0,0,0,0,0|1,0,0]=2 122 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [1,0,0,0,0,0|1,0,1]=3 123 B5R0.1 CNCC(C)O 2230a_100000210904_200000210301 [1,0,0,0,0,0|2,0,1]=4 124 B5R0.1 CNCC(C)O 2230a_106832991635_100011218427 [1,0,0,0,0,0|2,0,1]=4 125 B5R0.1 CNCC(C)O 34a_100000210904_200000210301 [1,0,0,0,0,0|2,0,1]=4 126 B5R0.1 CNCC(C)O 34a_100102657272_100011218427 [1,0,0,0,0,0|2,0,1]=4 127 B5R0.1 CNCC(C)O 7a_106832991635_100011218427 [1,0,0,0,0,0|2,0,1]=4 128 B5R0.1 CNC[C@@H](C)O 2230a_106832991635_100009817552 [1,0,0,0,0,0|2,0,1]=4 129 B5R0.1 CNC[C@@H](C)O 34a_100102657272_100009817552 [1,0,0,0,0,0|2,0,1]=4 130 B5R0.1 CNC[C@@H](C)O 7a_106832991635_100009817552 [1,0,0,0,0,0|2,0,1]=4 131 B5R0.1 CNC[N+](=O)[O-] 34a_100102657272_100000761209 [1,0,0,0,0,0|2,0,1]=4 132 B5R0.1 CNNC(=O)C 22a_100016993582_100000070787 [1,0,0,0,0,0|3,0,0]=4 133 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,0,0,0,0,0|2,0,0]=3 134 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,0,0,0,0,0|2,0,0]=3 135 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,0,0,0,0,0|2,0,0]=3 136 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,0,0,0,0,0|2,0,0]=3 137 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,0,0,0,0,0|1,0,1]=3 138 B5R0.1 COCC(C)O 34a_100138415774_100011218427 [1,0,0,0,0,0|2,0,1]=4 139 B5R0.1 COC[C@@H](C)O 34a_100138415774_100009817552 [1,0,0,0,0,0|2,0,1]=4 140 B5R0.1 COC[N+](=O)[O-] 34a_100138415774_100000761209 [1,0,0,0,0,0|2,0,1]=4 141 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [1,0,0,0,0,0|2,0,0]=3 142 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [1,0,0,0,0,0|2,0,0]=3 143 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [1,0,0,0,0,0|2,0,0]=3 144 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [1,0,0,0,0,0|2,0,0]=3 145 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [1,0,0,0,0,0|1,0,1]=3 146 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [1,0,0,0,0,0|1,0,1]=3 147 B5R0.1 CSCC(C)O 62a_100011218427_200000210301 [1,0,0,0,0,0|2,0,1]=4 148 B5R0.1 CSCC(C)O 62a_200000210301_100011218427 [1,0,0,0,0,0|2,0,1]=4 149 B5R0.1 CSC[C@@H](C)O 62a_100009817552_200000210301 [1,0,0,0,0,0|2,0,1]=4 150 B5R0.1 CSC[C@@H](C)O 62a_200000210301_100009817552 [1,0,0,0,0,0|2,0,1]=4 151 B5R0.1 CSC[N+](=O)[O-] 62a_200000210301_100000761209 [1,0,0,0,0,0|2,0,1]=4 152 B5R0.1 C[C@@H](O)CS[13CH3] 62a_100009817552_200025704644 [1,0,0,0,0,0|2,0,1]=4 153 B5R0.1 C[C@@H](O)CS[13CH3] 62a_200025704644_100009817552 [1,0,0,0,0,0|2,0,1]=4 154 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [1,0,0,0,0,0|1,0,1]=3 155 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [1,0,0,0,0,0|1,0,1]=3 156 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [1,0,0,0,0,0|1,0,1]=3 157 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [1,0,0,0,0,0|1,0,1]=3 158 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,0,0,0,0,0|0,0,1]=2 159 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [1,0,0,0,0,0|2,0,0]=3 160 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,0,0,0,0,0|1,0,0]=2 161 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [1,0,0,0,0,0|2,0,0]=3 162 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [1,0,0,0,0,0|2,0,0]=3 163 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [1,0,0,0,0,0|1,0,1]=3 164 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [1,0,0,0,0,0|1,0,1]=3 165 B5R0.1 [13CH3]SC[N+](=O)[O-] 62a_200025704644_100000761209 [1,0,0,0,0,0|2,0,1]=4 166 B7R0.2 C#CC(=O)CC(=C)C 1458a_100000211873_100000748629 [0,1,0,0,0,0|2,0,0]=3 167 B7R0.2 C#CC(=O)CC(=C)F 1458a_100000211873_100009893438 [0,1,0,0,0,0|2,0,1]=4 168 B7R0.2 C#CC(=O)CC(=O)N 1458a_100000211873_100000187820 [0,1,0,0,0,0|1,0,1]=3 169 B7R0.2 C#CC(=O)CC(=O)[O-] 1458a_100000211873_100020667443 [0,1,0,0,0,0|0,0,2]=3 170 B7R0.2 C#CC(=O)CC(C)C 1458a_100000211873_100000210624 [0,1,0,0,0,0|2,0,1]=4 171 B7R0.2 C#CC(=O)CC(C)O 1458a_100000211873_100011218427 [0,1,0,0,0,0|1,0,2]=4 172 B7R0.2 C#CC(=O)C[N+](=O)[O-] 1458a_100000211873_100000761209 [0,1,0,0,0,0|1,0,2]=4 173 B7R0.2 C=C(C#N)CC(=O)C 1458a_100000070787_100000694840 [0,1,0,0,0,0|2,0,0]=3 174 B7R0.2 C=C(C)CC(=O)CC 1458a_100000210414_100000748629 [0,1,0,0,0,0|2,0,0]=3 175 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [0,1,0,0,0,0|1,0,0]=2 176 B7R0.2 C=C(F)CC(=O)CC 1458a_100000210414_100009893438 [0,1,0,0,0,0|2,0,0]=3 177 B7R0.2 C=C(F)CC(=O)CO 1458a_100000210174_100009893438 [0,1,0,0,0,0|1,0,1]=3 178 B7R0.2 C=CC(=O)CC(=C)C 1458a_100000185746_100000748629 [0,1,0,0,0,0|2,0,0]=3 179 B7R0.2 C=CC(=O)CC(=C)F 1458a_100000185746_100009893438 [0,1,0,0,0,0|2,0,1]=4 180 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [0,1,0,0,0,0|1,0,1]=3 181 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [0,1,0,0,0,0|0,0,2]=3 182 B7R0.2 C=CC(=O)CC(C)C 1458a_100000185746_100000210624 [0,1,0,0,0,0|2,0,1]=4 183 B7R0.2 C=CC(=O)CC(C)O 1458a_100000185746_100011218427 [0,1,0,0,0,0|1,0,2]=4 184 B7R0.2 C=CC(=O)C[N+](=O)[O-] 1458a_100000185746_100000761209 [0,1,0,0,0,0|1,0,2]=4 185 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [0,1,0,0,0,0|2,0,1]=4 186 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [0,1,0,0,0,0|2,0,1]=4 187 B7R0.2 CC(=CC(=O)CF)C 1458a_100000211388_100015361967 [0,1,0,0,0,0|2,0,1]=4 188 B7R0.2 CC(=CC(=O)CF)Cl 1458a_200042562850_100015361967 [0,1,0,0,0,0|2,0,1]=4 189 B7R0.2 CC(=CC(=O)CF)I 1458a_100025716642_100015361967 [0,1,0,0,0,0|2,0,1]=4 190 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,1,0,0,0,0|1,0,1]=3 191 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [0,1,0,0,0,0|2,0,1]=4 192 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [0,1,0,0,0,0|2,0,1]=4 193 B7R0.2 CC(C)CC(=O)CF 1458a_100000210554_100015361967 [0,1,0,0,0,0|2,0,1]=4 194 B7R0.2 CC(C)CC(=O)CO 1458a_100000210174_100000210624 [0,1,0,0,0,0|1,0,1]=3 195 B7R0.2 CC(C)NC(=O)CO 240690a_100138425928_100000210174 [0,1,0,0,0,0|2,0,1]=4 196 B7R0.2 CC(C)NC(=O)CO 527a_100138425928_100000210174 [0,1,0,0,0,0|2,0,1]=4 197 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [0,1,0,0,0,0|0,0,2]=3 198 B7R0.2 CCC(=CC(=O)C)C 1458a_100020758463_200000210301 [0,1,0,0,0,0|2,0,1]=4 199 B7R0.2 CCC(=CC(=O)[13CH3])C 1458a_100020758463_200025704644 [0,1,0,0,0,0|2,0,1]=4 200 B7R0.2 CCC(=O)C=C(C)C 1458a_100000211388_100000210202 [0,1,0,0,0,0|2,0,1]=4 201 B7R0.2 CCC(=O)C=C(C)Cl 1458a_200042562850_100000210202 [0,1,0,0,0,0|2,0,1]=4 202 B7R0.2 CCC(=O)C=C(C)I 1458a_100025716642_100000210202 [0,1,0,0,0,0|2,0,1]=4 203 B7R0.2 CCC(=O)C=C(Cl)Cl 1458a_100000137448_100000210202 [0,1,0,0,0,0|2,0,1]=4 204 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,1,0,0,0,0|1,0,0]=2 205 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,1,0,0,0,0|1,0,0]=2 206 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,1,0,0,0,0|1,0,0]=2 207 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,1,0,0,0,0|0,0,1]=2 208 B7R0.2 CCC(=O)CC(C)C 1458a_100000210414_100000210624 [0,1,0,0,0,0|2,0,1]=4 209 B7R0.2 CCC(=O)CC(C)C 1458a_100000210554_100000210202 [0,1,0,0,0,0|2,0,1]=4 210 B7R0.2 CCC(=O)CC(C)O 1458a_100000210414_100011218427 [0,1,0,0,0,0|1,0,1]=3 211 B7R0.2 CCC(=O)CC(F)F 1458a_100000210414_100011934356 [0,1,0,0,0,0|2,0,1]=4 212 B7R0.2 CCC(=O)CN(C)C 1458a_100000750896_100000210202 [0,1,0,0,0,0|3,0,0]=4 213 B7R0.2 CCC(=O)CN(C)C 269982a_100102631434_100000747405 [0,1,0,0,0,0|3,0,0]=4 214 B7R0.2 CCC(=O)C[C@@H](C)O 1458a_100011933948_100000210202 [0,1,0,0,0,0|1,0,1]=3 215 B7R0.2 CCC(=O)C[N+](=O)[O-] 1458a_100000210414_100000761209 [0,1,0,0,0,0|1,0,1]=3 216 B7R0.2 CCC(=O)C[S+](C)C 1458a_200159257847_100000210202 [0,1,0,0,0,0|3,0,0]=4 217 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [0,1,0,0,0,0|2,0,1]=4 218 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [0,1,0,0,0,0|2,0,1]=4 219 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [0,1,0,0,0,0|2,0,1]=4 220 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,1,0,0,0,0|1,0,1]=3 221 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,1,0,0,0,0|1,0,1]=3 222 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,1,0,0,0,0|1,0,1]=3 223 B7R0.2 CCN(C)CC(=O)C 1458a_100116209913_200000210301 [0,1,0,0,0,0|3,0,0]=4 224 B7R0.2 CCN(C)CC(=O)N 2230a_100000225621_100000747473 [0,1,0,0,0,0|3,0,0]=4 225 B7R0.2 CCN(C)CC(=O)N 2230a_100000739694_100000210202 [0,1,0,0,0,0|3,0,0]=4 226 B7R0.2 CCN(C)CC(=O)N 269982a_100000225621_100000187820 [0,1,0,0,0,0|3,0,0]=4 227 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,1,0,0,0,0|2,0,0]=3 228 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,1,0,0,0,0|2,0,0]=3 229 B7R0.2 CCN(C)CC(=O)[13CH3] 1458a_100116209913_200025704644 [0,1,0,0,0,0|3,0,0]=4 230 B7R0.2 CCN(C)CC(=O)[O-] 269982a_100000225621_100020667443 [0,1,0,0,0,0|2,0,1]=4 231 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,1,0,0,0,0|2,0,0]=3 232 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [0,1,0,0,0,0|2,0,1]=4 233 B7R0.2 CN(C)CC(=O)CF 1458a_100000750896_100015361967 [0,1,0,0,0,0|3,0,0]=4 234 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,1,0,0,0,0|2,0,0]=3 235 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,1,0,0,0,0|1,0,2]=4 236 B7R0.2 CNC(=O)C=C(C)C 11a_106832991635_100000211388 [0,1,0,0,0,0|2,0,1]=4 237 B7R0.2 CNC(=O)C=C(C)C 1626a_100102657272_100000211388 [0,1,0,0,0,0|2,0,1]=4 238 B7R0.2 CNC(=O)C=C(C)C 240690a_100102657272_100000211388 [0,1,0,0,0,0|2,0,1]=4 239 B7R0.2 CNC(=O)C=C(C)Cl 11a_106832991635_200042562850 [0,1,0,0,0,0|2,0,1]=4 240 B7R0.2 CNC(=O)C=C(C)Cl 1626a_100102657272_200042562850 [0,1,0,0,0,0|2,0,1]=4 241 B7R0.2 CNC(=O)C=C(C)Cl 240690a_100102657272_200042562850 [0,1,0,0,0,0|2,0,1]=4 242 B7R0.2 CNC(=O)C=C(C)I 11a_106832991635_100025716642 [0,1,0,0,0,0|2,0,1]=4 243 B7R0.2 CNC(=O)C=C(C)I 1626a_100102657272_100025716642 [0,1,0,0,0,0|2,0,1]=4 244 B7R0.2 CNC(=O)C=C(Cl)Cl 1626a_100102657272_100000137448 [0,1,0,0,0,0|2,0,1]=4 245 B7R0.2 CNC(=O)C=C(Cl)Cl 240690a_100102657272_100000137448 [0,1,0,0,0,0|2,0,1]=4 246 B7R0.2 CNC(=O)CC(=O)C 1458a_100000070787_100000183359 [0,1,0,0,0,0|1,0,0]=2 247 B7R0.2 CNC(=O)CC(=O)N 240690a_100102657272_100134613110 [0,1,0,0,0,0|1,0,0]=2 248 B7R0.2 CNC(=O)CC(=O)N 527a_100102657272_100134613110 [0,1,0,0,0,0|1,0,0]=2 249 B7R0.2 CNC(=O)CC(C)C 11a_106832991635_100000210554 [0,1,0,0,0,0|2,0,1]=4 250 B7R0.2 CNC(=O)CC(C)C 1626a_100102657272_100000210554 [0,1,0,0,0,0|2,0,1]=4 251 B7R0.2 CNC(=O)CC(C)C 240690a_100102657272_100000210554 [0,1,0,0,0,0|2,0,1]=4 252 B7R0.2 CNC(=O)CC(C)C 527a_100102657272_100000210554 [0,1,0,0,0,0|2,0,1]=4 253 B7R0.2 CNC(=O)CN(C)C 11a_106832991635_100000750896 [0,1,0,0,0,0|3,0,0]=4 254 B7R0.2 CNC(=O)CN(C)C 2230a_100000189611_200000210301 [0,1,0,0,0,0|3,0,0]=4 255 B7R0.2 CNC(=O)CN(C)C 2230a_100102631434_100000183359 [0,1,0,0,0,0|3,0,0]=4 256 B7R0.2 CNC(=O)CN(C)C 240690a_100102657272_100000750896 [0,1,0,0,0,0|3,0,0]=4 257 B7R0.2 CNC(=O)CN(C)C 269982a_100102631434_100000183359 [0,1,0,0,0,0|3,0,0]=4 258 B7R0.2 CNC(=O)CN(C)C 527a_100102657272_100000750896 [0,1,0,0,0,0|3,0,0]=4 259 B7R0.2 CNC(=O)CN(C)[13CH3] 2230a_100000189611_200025704644 [0,1,0,0,0,0|3,0,0]=4 260 B7R0.2 CNC(=O)C[C@@H](C)O 240690a_100102657272_100011933948 [0,1,0,0,0,0|1,0,1]=3 261 B7R0.2 CNC(=O)C[S+](C)C 11a_106832991635_200159257847 [0,1,0,0,0,0|3,0,0]=4 262 B7R0.2 CNC(=O)C[S+](C)C 1626a_100102657272_200159257847 [0,1,0,0,0,0|3,0,0]=4 263 B7R0.2 CNC(=O)C[S+](C)C 240690a_100102657272_200159257847 [0,1,0,0,0,0|3,0,0]=4 264 B7R0.2 CNC(=O)C[S+](C)C 527a_100102657272_200159257847 [0,1,0,0,0,0|3,0,0]=4 265 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [0,1,0,0,0,0|0,0,0]=1 266 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [0,1,0,0,0,0|0,0,0]=1 267 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [0,1,0,0,0,0|0,0,0]=1 268 B7R0.2 COC(=O)CN(C)C 2230a_100000198492_200000210301 [0,1,0,0,0,0|2,0,0]=3 269 B7R0.2 COC(=O)CN(C)C 2230a_100102631434_100000747449 [0,1,0,0,0,0|2,0,0]=3 270 B7R0.2 COC(=O)CN(C)C 269982a_100102631434_100000747449 [0,1,0,0,0,0|2,0,0]=3 271 B7R0.2 COC(=O)CN(C)[13CH3] 2230a_100000198492_200025704644 [0,1,0,0,0,0|2,0,0]=3 272 B7R0.2 C[C@@H](O)CC(=O)CF 1458a_100011933948_100015361967 [0,1,0,0,0,0|1,0,1]=3 273 B7R0.2 C[S+](C)CC(=O)CF 1458a_200159257847_100015361967 [0,1,0,0,0,0|3,0,0]=4 274 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [0,1,0,0,0,0|1,0,0]=2 275 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,1,0,0,0,0|1,0,0]=2 276 B7R0.2 O=C(C=C(Cl)Cl)CF 1458a_100000137448_100015361967 [0,1,0,0,0,0|2,0,1]=4 277 B7R0.2 O=C(CO)CC(F)F 1458a_100000210174_100011934356 [0,1,0,0,0,0|2,0,1]=4 278 B7R0.2 O=C(CO)C[N+](=O)[O-] 1458a_100000210174_100000761209 [0,1,0,0,0,0|1,0,1]=3 279 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,1,0,0,0,0|0,0,1]=2 280 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,1,0,0,0,0|1,0,2]=4 281 B7R0.9 CC(=O)CC(C)(C)C 1458a_100000211214_200000210301 [0,1,0,0,0,0|2,0,1]=4 282 B7R0.9 CC(=O)CC(C)(C)O 1458a_100000693243_200000210301 [0,1,0,0,0,0|1,0,1]=3 283 B7R0.9 CC(=O)CC(F)(F)F 1458a_100000245130_200000210301 [0,1,0,0,0,0|2,0,1]=4 284 B7R0.9 CC(=O)CS(=O)(=O)C 1458a_100000744497_200000210301 [0,1,0,0,0,0|1,0,1]=3 285 B7R0.9 CC(=O)CS(=O)(=O)N 1458a_100000070787_100000741382 [0,1,0,0,0,0|1,0,1]=3 286 B7R0.9 CC(=O)CS(=O)(=O)[O-] 1458a_100000070787_100009817235 [0,1,0,0,0,0|1,0,1]=3 287 B7R0.9 CC(=O)C[N+](C)(C)C 1458a_100000033712_200000210301 [0,1,0,0,0,0|3,0,0]=4 288 B7R0.9 CC(=O)C[Si](C)(C)C 1458a_100000070787_100000233785 [0,1,0,0,0,0|2,1,0]=4 289 B7R0.9 CC(=O)C[Si](C)(C)C 1458a_100011218504_200000210301 [0,1,0,0,0,0|2,1,0]=4 290 B7R0.9 CC(=O)NS(=O)(=O)C 2740a_100000171171_100015343762 [0,1,0,0,0,0|2,0,1]=4 291 B7R0.9 CC(C)(C)CC(=O)[13CH3] 1458a_100000211214_200025704644 [0,1,0,0,0,0|2,0,1]=4 292 B7R0.9 CC(C)(O)CC(=O)[13CH3] 1458a_100000693243_200025704644 [0,1,0,0,0,0|1,0,1]=3 293 B7R0.9 CS(=O)(=O)CC(=O)[13CH3] 1458a_100000744497_200025704644 [0,1,0,0,0,0|1,0,1]=3 294 B7R0.9 C[N+](C)(C)CC(=O)[13CH3] 1458a_100000033712_200025704644 [0,1,0,0,0,0|3,0,0]=4 295 B7R0.9 C[Si](C)(C)CC(=O)[13CH3] 1458a_100011218504_200025704644 [0,1,0,0,0,0|2,1,0]=4 296 B7R0.9 [13CH3]C(=O)CC(F)(F)F 1458a_100000245130_200025704644 [0,1,0,0,0,0|2,0,1]=4 297 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,1,0,0,0,0|1,0,0]=2 298 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,1,0,0,0,0|1,0,0]=2 299 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [0,1,0,0,0,0|2,0,1]=4 300 B7R0.16 CC(=O)C(C)N(C)C 2230a_100102631434_100009814033 [0,1,0,0,0,0|3,0,0]=4 301 B7R0.16 CC(=O)C(C)N(C)C 269982a_100102631434_100009814033 [0,1,0,0,0,0|3,0,0]=4 302 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,1,0,0,0,0|1,0,0]=2 303 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,1,0,0,0,0|0,0,1]=2 304 B7R0.16 CC(=O)[C@H](C)N(C)C 1458a_100009822176_200000210301 [0,1,0,0,0,0|3,0,0]=4 305 B7R0.16 CC(=O)[C@H](O)C(C)C 1458a_100000691806_200000210301 [0,1,0,0,0,0|2,0,1]=4 306 B7R0.16 CC(C(=O)N)N(C)C 2230a_100102631434_100000702099 [0,1,0,0,0,0|3,0,0]=4 307 B7R0.16 CC(C(=O)N)N(C)C 269982a_100102631434_100000184083 [0,1,0,0,0,0|3,0,0]=4 308 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [0,1,0,0,0,0|2,0,0]=3 309 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [0,1,0,0,0,0|2,0,0]=3 310 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [0,1,0,0,0,0|2,0,1]=4 311 B7R0.16 CC(C)[C@@H](O)C(=O)[13CH3] 1458a_100000691806_200025704644 [0,1,0,0,0,0|2,0,1]=4 312 B7R0.16 CN(C)C(F)C(=O)N 2230a_100102631434_100009813875 [0,1,0,0,0,0|3,0,0]=4 313 B7R0.16 CN(C)C(F)C(=O)N 269982a_100102631434_100009813875 [0,1,0,0,0,0|3,0,0]=4 314 B7R0.16 C[C@@H](C(=O)[13CH3])N(C)C 1458a_100009822176_200025704644 [0,1,0,0,0,0|3,0,0]=4 315 B7R1.2 CN1CNC(=O)C1 2230a_200000708111_200000210301 [0,0,0,1,0,0|3,0,0]=4 316 B7R1.2 Cc1c[nH]c(n1)O 271570a_203496583355_100161115468 [0,0,0,1,0,0|3,0,0]=4 317 B7R1.2 Cc1cc(cs1)O 271570a_203496583355_100000759034 [0,0,0,1,0,0|1,1,1]=4 318 B7R1.2 Cc1cc(n[nH]1)O 271570a_203496583355_100015199547 [0,0,0,1,0,0|2,0,1]=4 319 B7R1.2 Cc1cc(sn1)O 271570a_203496583355_100009815735 [0,0,0,1,0,0|1,1,1]=4 320 B7R1.2 Cc1ccc(s1)O 271570a_203496583355_100000761539 [0,0,0,1,0,0|3,0,0]=4 321 B7R1.2 Cc1cnc(s1)O 271570a_203496583355_100000690809 [0,0,0,1,0,0|3,0,0]=4 322 B7R1.2 Cc1csc(c1)O 271570a_203496583355_100009876951 [0,0,0,1,0,0|1,1,1]=4 323 B7R1.2 Cc1csc(n1)O 271570a_203496583355_100011291629 [0,0,0,1,0,0|2,1,0]=4 324 B7R1.2 Cc1nc(c[nH]1)O 271570a_203496583355_100009814057 [0,0,0,1,0,0|3,0,0]=4 325 B7R1.2 Cc1nc(cs1)O 271570a_203496583355_100011934587 [0,0,0,1,0,0|2,1,0]=4 326 B7R1.2 Cc1nc(n[nH]1)O 271570a_203496583355_100000732540 [0,0,0,1,0,0|3,0,0]=4 327 B7R1.2 Cc1nc(no1)O 271570a_203496583355_100012003639 [0,0,0,1,0,0|2,0,1]=4 328 B7R1.2 Cc1ncc(s1)O 271570a_203496583355_100000764884 [0,0,0,1,0,0|3,0,0]=4 329 B7R1.2 Cc1nnc(o1)O 271570a_203496583355_100000708914 [0,0,0,1,0,0|3,0,0]=4 330 B7R1.2 Cc1nnc(s1)O 271570a_203496583355_100000686958 [0,0,0,1,0,0|3,0,0]=4 331 B7R1.2 Cc1noc(n1)C 270196a_100000212224_100000070787 [0,0,0,1,0,0|3,0,0]=4 332 B7R1.2 Cc1noc(n1)O 270196a_100000212224_100015183105 [0,0,0,1,0,0|2,0,1]=4 333 B7R1.2 Cc1nsc(n1)O 271570a_203496583355_100000709739 [0,0,0,1,0,0|2,1,0]=4 334 B7R1.2 [13CH3]N1CNC(=O)C1 2230a_200000708111_200025704644 [0,0,0,1,0,0|3,0,0]=4 335 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [0,0,0,1,0,0|2,0,1]=4 336 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [0,0,0,1,0,0|2,0,1]=4 337 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [0,0,0,1,0,0|2,0,1]=4 338 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [0,0,0,1,0,0|2,0,1]=4 339 B7R1.20 CC(=O)CC1CC1 1458a_100000070787_100000742324 [0,0,0,1,0,0|2,0,1]=4 340 B7R1.20 CC(=O)CC1CC1 1458a_100000738066_200000210301 [0,0,0,1,0,0|2,0,1]=4 341 B7R1.20 CC(=O)CC1CO1 1458a_100000070787_100011216344 [0,0,0,1,0,0|1,0,1]=3 342 B7R1.20 CC(=O)CC1CS1 1458a_100000070787_100000031435 [0,0,0,1,0,0|1,1,1]=4 343 B7R1.20 CC(=O)C[C@@H]1CO1 1458a_100000070787_100000745022 [0,0,0,1,0,0|1,0,1]=3 344 B7R1.20 [13CH3]C(=O)CC1CC1 1458a_100000738066_200025704644 [0,0,0,1,0,0|2,0,1]=4 345 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [0,0,0,0,1,0|2,0,0]=3 346 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [0,0,0,0,1,0|2,0,0]=3 347 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [0,0,0,0,1,0|2,0,1]=4 348 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [0,0,0,0,1,0|2,0,1]=4 349 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [0,0,0,0,1,0|2,0,1]=4 350 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [0,0,0,0,1,0|0,0,2]=3 351 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [0,0,0,0,1,0|3,0,0]=4 352 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [0,0,0,0,1,0|3,0,0]=4 353 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [0,0,0,0,1,0|3,0,0]=4 354 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [0,0,0,0,1,0|3,0,0]=4 355 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [0,0,0,0,1,0|1,0,1]=3 356 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [0,0,0,0,1,0|1,0,1]=3 357 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [0,0,0,0,1,0|2,0,1]=4 358 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [0,0,0,0,1,0|2,0,1]=4 359 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [0,0,0,0,1,0|1,0,1]=3 360 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [0,0,0,0,1,0|1,0,1]=3 361 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [0,0,0,0,1,0|0,0,2]=3 362 B7R0.6 C=C(C)CCC(=O)C 1458a_100000070787_100000730704 [0,0,0,0,0,1|2,0,0]=3 363 B7R0.6 C=C(C)CCC(=O)C 1458a_200000688413_200000210301 [0,0,0,0,0,1|2,0,0]=3 364 B7R0.6 C=C(C)CCC(=O)[13CH3] 1458a_200000688413_200025704644 [0,0,0,0,0,1|2,0,0]=3 365 B7R0.6 C=C(C)CNC(=O)C 11a_100000765925_100015343762 [0,0,0,0,0,1|2,0,0]=3 366 B7R0.6 C=C(C)CNC(=O)C 1626a_100000765925_100015343762 [0,0,0,0,0,1|2,0,0]=3 367 B7R0.6 C=C(C)CNC(=O)C 240690a_100000765925_100015343762 [0,0,0,0,0,1|2,0,0]=3 368 B7R0.6 C=C(C)CNC(=O)C 527a_100000765925_100103153847 [0,0,0,0,0,1|2,0,0]=3 369 B7R0.6 CC(=CCC(=O)[13CH3])C 1458a_100011220947_200025704644 [0,0,0,0,0,1|2,0,0]=3 370 B7R0.6 CC(=O)CC=C(C)C 1458a_100000070787_100000761012 [0,0,0,0,0,1|2,0,0]=3 371 B7R0.6 CC(=O)CC=C(C)C 1458a_100011220947_200000210301 [0,0,0,0,0,1|2,0,0]=3 372 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [0,0,0,0,0,1|1,0,0]=2 373 B7R0.6 CC(=O)CCC(C)C 1458a_100000070787_100000210312 [0,0,0,0,0,1|2,0,1]=4 374 B7R0.6 CC(=O)CCC(C)C 1458a_100000181311_200000210301 [0,0,0,0,0,1|2,0,1]=4 375 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [0,0,0,0,0,1|1,0,1]=3 376 B7R0.6 CC(=O)CCN(C)C 269982a_100102631434_100000053229 [0,0,0,0,0,1|3,0,0]=4 377 B7R0.6 CC(=O)CC[N+](=O)[O-] 1458a_200000064761_200000210301 [0,0,0,0,0,1|1,0,1]=3 378 B7R0.6 CC(=O)CC[S+](C)C 1458a_100009452791_200000210301 [0,0,0,0,0,1|3,0,0]=4 379 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [0,0,0,0,0,1|1,0,0]=2 380 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [0,0,0,0,0,1|1,0,0]=2 381 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [0,0,0,0,0,1|1,0,0]=2 382 B7R0.6 CC(=O)COC(C)C 1458a_100000745533_200000210301 [0,0,0,0,0,1|2,0,1]=4 383 B7R0.6 CC(=O)COC(C)C 34a_100000211253_100000210206 [0,0,0,0,0,1|2,0,1]=4 384 B7R0.6 CC(=O)COC(F)F 1458a_200000719455_200000210301 [0,0,0,0,0,1|2,0,1]=4 385 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [0,0,0,0,0,1|1,0,0]=2 386 B7R0.6 CC(=O)CSC(C)C 1458a_100000241585_200000210301 [0,0,0,0,0,1|2,0,1]=4 387 B7R0.6 CC(=O)CSC(F)F 1458a_114828291038_200000210301 [0,0,0,0,0,1|2,0,1]=4 388 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [0,0,0,0,0,1|1,0,0]=2 389 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [0,0,0,0,0,1|1,0,0]=2 390 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [0,0,0,0,0,1|1,0,0]=2 391 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [0,0,0,0,0,1|1,0,0]=2 392 B7R0.6 CC(=O)NCC(C)C 11a_100000210953_100015343762 [0,0,0,0,0,1|2,0,1]=4 393 B7R0.6 CC(=O)NCC(C)C 1626a_100000210953_100015343762 [0,0,0,0,0,1|2,0,1]=4 394 B7R0.6 CC(=O)NCC(C)C 240690a_100000210953_100015343762 [0,0,0,0,0,1|2,0,1]=4 395 B7R0.6 CC(=O)NCC(C)C 527a_100000210953_100103153847 [0,0,0,0,0,1|2,0,1]=4 396 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [0,0,0,0,0,1|1,0,1]=3 397 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [0,0,0,0,0,1|1,0,1]=3 398 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [0,0,0,0,0,1|1,0,1]=3 399 B7R0.6 CC(=O)NCC(F)F 11a_100000765723_100015343762 [0,0,0,0,0,1|2,0,1]=4 400 B7R0.6 CC(=O)NCC(F)F 1626a_100000765723_100015343762 [0,0,0,0,0,1|2,0,1]=4 401 B7R0.6 CC(=O)NCC(F)F 240690a_100000765723_100015343762 [0,0,0,0,0,1|2,0,1]=4 402 B7R0.6 CC(=O)NCC(F)F 527a_100000765723_100103153847 [0,0,0,0,0,1|2,0,1]=4 403 B7R0.6 CC(=O)NNC(=O)C 22a_100000189765_100000070787 [0,0,0,0,0,1|2,0,0]=3 404 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [0,0,0,0,0,1|1,0,0]=2 405 B7R0.6 CC(=O)OCN(C)C 269982a_100102631434_100000076356 [0,0,0,0,0,1|3,0,0]=4 406 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [0,0,0,0,0,1|1,0,0]=2 407 B7R0.6 CC(C)CCC(=O)[13CH3] 1458a_100000181311_200025704644 [0,0,0,0,0,1|2,0,1]=4 408 B7R0.6 CC(C)NCC(=O)N 2230a_100000711301_100000210206 [0,0,0,0,0,1|2,0,1]=4 409 B7R0.6 CC(C)NCC(=O)N 2230a_100138425928_100000747473 [0,0,0,0,0,1|2,0,1]=4 410 B7R0.6 CC(C)NCC(=O)N 34a_100138425928_100000187820 [0,0,0,0,0,1|2,0,1]=4 411 B7R0.6 CC(C)NCC(=O)O 269956a_100016091260_100000210206 [0,0,0,0,0,1|1,0,1]=3 412 B7R0.6 CC(C)NCC(=O)[O-] 34a_100138425928_100020667443 [0,0,0,0,0,1|1,0,2]=4 413 B7R0.6 CC(C)OCC(=O)N 34a_100000212225_100000187820 [0,0,0,0,0,1|2,0,1]=4 414 B7R0.6 CC(C)OCC(=O)[13CH3] 1458a_100000745533_200025704644 [0,0,0,0,0,1|2,0,1]=4 415 B7R0.6 CC(C)OCC(=O)[O-] 34a_100000212225_100020667443 [0,0,0,0,0,1|1,0,2]=4 416 B7R0.6 CC(C)SCC(=O)N 62a_100000210206_100000747473 [0,0,0,0,0,1|2,0,1]=4 417 B7R0.6 CC(C)SCC(=O)N 62a_100000747473_100000210206 [0,0,0,0,0,1|2,0,1]=4 418 B7R0.6 CC(C)SCC(=O)[13CH3] 1458a_100000241585_200025704644 [0,0,0,0,0,1|2,0,1]=4 419 B7R0.6 CC(C)SCC(=O)[O-] 62a_100000210206_100020667443 [0,0,0,0,0,1|1,0,2]=4 420 B7R0.6 CC(C)SCC(=O)[O-] 62a_100020667443_100000210206 [0,0,0,0,0,1|1,0,2]=4 421 B7R0.6 CN(C)CCC(=O)N 2230a_100000730477_200000210301 [0,0,0,0,0,1|3,0,0]=4 422 B7R0.6 CN(C)CCC(=O)N 2230a_100102631434_100000744528 [0,0,0,0,0,1|3,0,0]=4 423 B7R0.6 CN(C)CCC(=O)N 269982a_100102631434_100000744528 [0,0,0,0,0,1|3,0,0]=4 424 B7R0.6 CN([13CH3])CCC(=O)N 2230a_100000730477_200025704644 [0,0,0,0,0,1|3,0,0]=4 425 B7R0.6 C[S+](C)CCC(=O)[13CH3] 1458a_100009452791_200025704644 [0,0,0,0,0,1|3,0,0]=4 426 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [0,0,0,0,0,1|1,0,0]=2 427 B7R0.6 [13CH3]C(=O)CC[N+](=O)[O-] 1458a_200000064761_200025704644 [0,0,0,0,0,1|1,0,1]=3 428 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [0,0,0,0,0,1|1,0,0]=2 429 B7R0.6 [13CH3]C(=O)COC(F)F 1458a_200000719455_200025704644 [0,0,0,0,0,1|2,0,1]=4 430 B7R0.6 [13CH3]C(=O)CSC(F)F 1458a_114828291038_200025704644 [0,0,0,0,0,1|2,0,1]=4 431 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [2,0,0,0,0,0|0,0,2]=4 432 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [2,0,0,0,0,0|0,0,2]=4 433 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [2,0,0,0,0,0|0,0,1]=3 434 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [2,0,0,0,0,0|0,0,1]=3 435 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [2,0,0,0,0,0|1,0,0]=3 436 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [2,0,0,0,0,0|0,0,0]=2 437 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [2,0,0,0,0,0|0,0,1]=3 438 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [2,0,0,0,0,0|0,0,1]=3 439 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [2,0,0,0,0,0|0,0,1]=3 440 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [2,0,0,0,0,0|1,0,1]=4 441 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [2,0,0,0,0,0|1,0,1]=4 442 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [2,0,0,0,0,0|1,0,1]=4 443 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [2,0,0,0,0,0|1,0,1]=4 444 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [2,0,0,0,0,0|0,0,0]=2 445 B4R0.2 C=CCNC 2230a_100020586998_200000210301 [2,0,0,0,0,0|2,0,0]=4 446 B4R0.2 C=CCNC 2230a_106832991635_100000210623 [2,0,0,0,0,0|2,0,0]=4 447 B4R0.2 C=CCNC 34a_100102657272_100015514636 [2,0,0,0,0,0|2,0,0]=4 448 B4R0.2 C=CCNC 7a_106832991635_100015514636 [2,0,0,0,0,0|2,0,0]=4 449 B4R0.2 C=CCN[13CH3] 2230a_100020586998_200025704644 [2,0,0,0,0,0|2,0,0]=4 450 B4R0.2 C=CCOC 34a_100138415774_100015514636 [2,0,0,0,0,0|2,0,0]=4 451 B4R0.2 C=CCOC 34a_200000210373_200000210301 [2,0,0,0,0,0|2,0,0]=4 452 B4R0.2 C=CCO[13CH3] 34a_200000210373_200025704644 [2,0,0,0,0,0|2,0,0]=4 453 B4R0.2 C=CCSC 62a_100000210623_200000210301 [2,0,0,0,0,0|2,0,0]=4 454 B4R0.2 C=CCSC 62a_200000210301_100000210623 [2,0,0,0,0,0|2,0,0]=4 455 B4R0.2 C=CCS[13CH3] 62a_100000210623_200025704644 [2,0,0,0,0,0|2,0,0]=4 456 B4R0.2 C=CCS[13CH3] 62a_200025704644_100000210623 [2,0,0,0,0,0|2,0,0]=4 457 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [2,0,0,0,0,0|1,0,0]=3 458 B4R0.2 CNCC=O 34a_100102657272_200009817547 [2,0,0,0,0,0|1,0,0]=3 459 B4R0.2 CNCC=O 7a_106832991635_200015260668 [2,0,0,0,0,0|1,0,0]=3 460 B4R0.2 CNCCO 2230a_100016997473_200000210301 [2,0,0,0,0,0|1,0,1]=4 461 B4R0.2 CNCCO 2230a_106832991635_100000211926 [2,0,0,0,0,0|1,0,1]=4 462 B4R0.2 CNCCO 34a_100016990907_200000210301 [2,0,0,0,0,0|1,0,1]=4 463 B4R0.2 CNCCO 34a_100102657272_100000211926 [2,0,0,0,0,0|1,0,1]=4 464 B4R0.2 CNCCO 7a_106832991635_100000211926 [2,0,0,0,0,0|1,0,1]=4 465 B4R0.2 COCC=O 34a_100138415774_200009817547 [2,0,0,0,0,0|1,0,0]=3 466 B4R0.2 COCCO 34a_100138415774_100000211926 [2,0,0,0,0,0|1,0,1]=4 467 B4R0.2 CSCC=O 62a_200000210301_200015260668 [2,0,0,0,0,0|1,0,0]=3 468 B4R0.2 CSCC=O 62a_200015260668_200000210301 [2,0,0,0,0,0|1,0,0]=3 469 B4R0.2 CSCCO 62a_100000211926_200000210301 [2,0,0,0,0,0|1,0,1]=4 470 B4R0.2 CSCCO 62a_200000210301_100000211926 [2,0,0,0,0,0|1,0,1]=4 471 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [2,0,0,0,0,0|1,0,1]=4 472 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [2,0,0,0,0,0|1,0,1]=4 473 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [2,0,0,0,0,0|1,0,0]=3 474 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [2,0,0,0,0,0|1,0,0]=3 475 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [2,0,0,0,0,0|1,0,1]=4 476 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [2,0,0,0,0,0|1,0,1]=4 477 B6R0.1 C#CC(=O)CC=C 1458a_100000211873_100000210623 [1,1,0,0,0,0|1,0,1]=4 478 B6R0.1 C#CC(=O)CCC 1458a_100000211873_100000210303 [1,1,0,0,0,0|1,0,1]=4 479 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [1,1,0,0,0,0|0,0,2]=4 480 B6R0.1 C#CCC(=O)CC 1458a_100000210414_100000184674 [1,1,0,0,0,0|1,0,1]=4 481 B6R0.1 C#CCC(=O)CC 1458a_100011220946_100000210202 [1,1,0,0,0,0|1,0,1]=4 482 B6R0.1 C#CCC(=O)CF 1458a_100011220946_100015361967 [1,1,0,0,0,0|1,0,1]=4 483 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [1,1,0,0,0,0|0,0,2]=4 484 B6R0.1 C#CCC(=O)NC 1626a_100102657272_100011220946 [1,1,0,0,0,0|1,0,1]=4 485 B6R0.1 C#CCC(=O)NC 527a_100102657272_100011220946 [1,1,0,0,0,0|1,0,1]=4 486 B6R0.1 C=CC(=O)CCC 1458a_100000185746_100000210303 [1,1,0,0,0,0|1,0,1]=4 487 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [1,1,0,0,0,0|0,0,2]=4 488 B6R0.1 C=CCC(=O)C=C 1458a_100000185746_100000210623 [1,1,0,0,0,0|1,0,1]=4 489 B6R0.1 C=CCC(=O)CC 1458a_100000210193_100000210202 [1,1,0,0,0,0|1,0,0]=3 490 B6R0.1 C=CCC(=O)CC 1458a_100000210414_100000210623 [1,1,0,0,0,0|1,0,0]=3 491 B6R0.1 C=CCC(=O)CF 1458a_100000210193_100015361967 [1,1,0,0,0,0|1,0,0]=3 492 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [1,1,0,0,0,0|0,0,1]=3 493 B6R0.1 C=CCC(=O)NC 11a_106832991635_100000210193 [1,1,0,0,0,0|1,0,0]=3 494 B6R0.1 C=CCC(=O)NC 1626a_100102657272_100000210193 [1,1,0,0,0,0|1,0,0]=3 495 B6R0.1 C=CCC(=O)NC 240690a_100102657272_100000210193 [1,1,0,0,0,0|1,0,0]=3 496 B6R0.1 C=CCC(=O)NC 527a_100102657272_100000210193 [1,1,0,0,0,0|1,0,0]=3 497 B6R0.1 CC=CC(=O)CC 1458a_100000210699_100000210202 [1,1,0,0,0,0|1,0,1]=4 498 B6R0.1 CC=CC(=O)CF 1458a_100000210699_100015361967 [1,1,0,0,0,0|1,0,1]=4 499 B6R0.1 CC=CC(=O)NC 11a_106832991635_100000210699 [1,1,0,0,0,0|1,0,1]=4 500 B6R0.1 CC=CC(=O)NC 1626a_100102657272_100000210699 [1,1,0,0,0,0|1,0,1]=4 501 B6R0.1 CC=CC(=O)NC 240690a_100102657272_100000210699 [1,1,0,0,0,0|1,0,1]=4 502 B6R0.1 CCC(=O)C=CBr 1458a_100016273825_100000210202 [1,1,0,0,0,0|1,0,1]=4 503 B6R0.1 CCC(=O)C=CCl 1458a_200016279998_100000210202 [1,1,0,0,0,0|1,0,1]=4 504 B6R0.1 CCC(=O)C=CI 1458a_100016256311_100000210202 [1,1,0,0,0,0|1,0,1]=4 505 B6R0.1 CCC(=O)CC#N 1458a_100000210414_100011214920 [1,1,0,0,0,0|1,0,1]=4 506 B6R0.1 CCC(=O)CC#N 1458a_100051588842_100000210202 [1,1,0,0,0,0|1,0,1]=4 507 B6R0.1 CCC(=O)CCF 1458a_100000210414_100011217306 [1,1,0,0,0,0|1,0,1]=4 508 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [1,1,0,0,0,0|0,0,1]=3 509 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [1,1,0,0,0,0|0,0,1]=3 510 B6R0.1 CCC(=O)CNC 7a_106832991635_100000747405 [1,1,0,0,0,0|2,0,0]=4 511 B6R0.1 CCC(=O)COC 1458a_100000210968_100000210202 [1,1,0,0,0,0|2,0,0]=4 512 B6R0.1 CCC(=O)COC 34a_100000725409_200000210301 [1,1,0,0,0,0|2,0,0]=4 513 B6R0.1 CCC(=O)CO[13CH3] 34a_100000725409_200025704644 [1,1,0,0,0,0|2,0,0]=4 514 B6R0.1 CCC(=O)CSC 1458a_100000184570_100000210202 [1,1,0,0,0,0|2,0,0]=4 515 B6R0.1 CCC(=O)CSC 62a_100000747405_200000210301 [1,1,0,0,0,0|2,0,0]=4 516 B6R0.1 CCC(=O)CSC 62a_200000210301_100000747405 [1,1,0,0,0,0|2,0,0]=4 517 B6R0.1 CCC(=O)CS[13CH3] 62a_100000747405_200025704644 [1,1,0,0,0,0|2,0,0]=4 518 B6R0.1 CCC(=O)CS[13CH3] 62a_200025704644_100000747405 [1,1,0,0,0,0|2,0,0]=4 519 B6R0.1 CCCC(=O)CC 1458a_100000210414_100000210303 [1,1,0,0,0,0|1,0,1]=4 520 B6R0.1 CCCC(=O)CC 1458a_100000211992_100000210202 [1,1,0,0,0,0|1,0,1]=4 521 B6R0.1 CCCC(=O)CF 1458a_100000211992_100015361967 [1,1,0,0,0,0|1,0,1]=4 522 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,1,0,0,0,0|0,0,1]=3 523 B6R0.1 CCCC(=O)NC 11a_106832991635_100000211992 [1,1,0,0,0,0|1,0,1]=4 524 B6R0.1 CCCC(=O)NC 1626a_100102657272_100000211992 [1,1,0,0,0,0|1,0,1]=4 525 B6R0.1 CCCC(=O)NC 240690a_100102657272_100000211992 [1,1,0,0,0,0|1,0,1]=4 526 B6R0.1 CCCC(=O)NC 527a_100102657272_100000211992 [1,1,0,0,0,0|1,0,1]=4 527 B6R0.1 CCN(C)CC=O 2230a_100000225621_200015260668 [1,1,0,0,0,0|2,0,0]=4 528 B6R0.1 CCN(C)CC=O 269982a_100000225621_200015260668 [1,1,0,0,0,0|2,0,0]=4 529 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [1,1,0,0,0,0|1,0,1]=4 530 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [1,1,0,0,0,0|1,0,1]=4 531 B6R0.1 CNC(=O)C=CBr 1626a_100102657272_100016273825 [1,1,0,0,0,0|1,0,1]=4 532 B6R0.1 CNC(=O)C=CBr 240690a_100102657272_100016273825 [1,1,0,0,0,0|1,0,1]=4 533 B6R0.1 CNC(=O)C=CCl 11a_106832991635_200016279998 [1,1,0,0,0,0|1,0,1]=4 534 B6R0.1 CNC(=O)C=CCl 1626a_100102657272_200016279998 [1,1,0,0,0,0|1,0,1]=4 535 B6R0.1 CNC(=O)C=CCl 240690a_100102657272_200016279998 [1,1,0,0,0,0|1,0,1]=4 536 B6R0.1 CNC(=O)C=CI 1626a_100102657272_100016256311 [1,1,0,0,0,0|1,0,1]=4 537 B6R0.1 CNC(=O)CC#N 1626a_100102657272_100051588842 [1,1,0,0,0,0|1,0,1]=4 538 B6R0.1 CNC(=O)CC#N 240690a_100102657272_100051588842 [1,1,0,0,0,0|1,0,1]=4 539 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [1,1,0,0,0,0|0,0,1]=3 540 B6R0.1 CNC(=O)CN[13CH3] 2230a_100000693194_200025704644 [1,1,0,0,0,0|2,0,0]=4 541 B6R0.1 CNC(=O)COC 11a_106832991635_100000210968 [1,1,0,0,0,0|2,0,0]=4 542 B6R0.1 CNC(=O)COC 1626a_100102657272_100000210968 [1,1,0,0,0,0|2,0,0]=4 543 B6R0.1 CNC(=O)COC 240690a_100102657272_100000210968 [1,1,0,0,0,0|2,0,0]=4 544 B6R0.1 CNC(=O)COC 34a_100000750040_200000210301 [1,1,0,0,0,0|2,0,0]=4 545 B6R0.1 CNC(=O)COC 34a_100138415774_100000183359 [1,1,0,0,0,0|2,0,0]=4 546 B6R0.1 CNC(=O)COC 527a_100102657272_100000210968 [1,1,0,0,0,0|2,0,0]=4 547 B6R0.1 CNC(=O)CO[13CH3] 34a_100000750040_200025704644 [1,1,0,0,0,0|2,0,0]=4 548 B6R0.1 CNC(=O)CSC 11a_106832991635_100000184570 [1,1,0,0,0,0|2,0,0]=4 549 B6R0.1 CNC(=O)CSC 1626a_100102657272_100000184570 [1,1,0,0,0,0|2,0,0]=4 550 B6R0.1 CNC(=O)CSC 240690a_100102657272_100000184570 [1,1,0,0,0,0|2,0,0]=4 551 B6R0.1 CNC(=O)CSC 527a_100102657272_100000184570 [1,1,0,0,0,0|2,0,0]=4 552 B6R0.1 CNC(=O)CSC 62a_100000183359_200000210301 [1,1,0,0,0,0|2,0,0]=4 553 B6R0.1 CNC(=O)CSC 62a_200000210301_100000183359 [1,1,0,0,0,0|2,0,0]=4 554 B6R0.1 CNC(=O)CS[13CH3] 62a_100000183359_200025704644 [1,1,0,0,0,0|2,0,0]=4 555 B6R0.1 CNC(=O)CS[13CH3] 62a_200025704644_100000183359 [1,1,0,0,0,0|2,0,0]=4 556 B6R0.1 CNCC(=O)NC 2230a_100000693194_200000210301 [1,1,0,0,0,0|2,0,0]=4 557 B6R0.1 CNCC(=O)NC 2230a_106832991635_100000183359 [1,1,0,0,0,0|2,0,0]=4 558 B6R0.1 CNCC(=O)NC 34a_100102657272_100000183359 [1,1,0,0,0,0|2,0,0]=4 559 B6R0.1 CNCC(=O)NC 7a_106832991635_100000183359 [1,1,0,0,0,0|2,0,0]=4 560 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [1,1,0,0,0,0|1,0,0]=3 561 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [1,1,0,0,0,0|1,0,0]=3 562 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [1,1,0,0,0,0|1,0,0]=3 563 B6R0.1 CNNC(=O)CO 22a_100016993582_100000210174 [1,1,0,0,0,0|2,0,0]=4 564 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [1,1,0,0,0,0|1,0,0]=3 565 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [1,1,0,0,0,0|1,0,0]=3 566 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [1,1,0,0,0,0|1,0,0]=3 567 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [1,1,0,0,0,0|1,0,0]=3 568 B6R0.1 COCC(=O)CF 1458a_100000210968_100015361967 [1,1,0,0,0,0|2,0,0]=4 569 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [1,1,0,0,0,0|1,0,0]=3 570 B6R0.1 CSCC(=O)CF 1458a_100000184570_100015361967 [1,1,0,0,0,0|2,0,0]=4 571 B6R0.1 N#CCC(=O)CF 1458a_100051588842_100015361967 [1,1,0,0,0,0|1,0,1]=4 572 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [1,1,0,0,0,0|1,0,1]=4 573 B6R0.1 O=C(C=CBr)CF 1458a_100016273825_100015361967 [1,1,0,0,0,0|1,0,1]=4 574 B6R0.1 O=C(C=CCl)CF 1458a_200016279998_100015361967 [1,1,0,0,0,0|1,0,1]=4 575 B6R0.1 O=C(C=CI)CF 1458a_100016256311_100015361967 [1,1,0,0,0,0|1,0,1]=4 576 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [1,1,0,0,0,0|0,0,1]=3 577 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,1,0,0,0,0|1,0,1]=4 578 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,1,0,0,0,0|0,0,1]=3 579 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [1,1,0,0,0,0|1,0,1]=4 580 B6R0.3 C/C=C(\C)/C(=O)C 1458a_100020587367_200000210301 [1,1,0,0,0,0|1,0,1]=4 581 B6R0.3 C/C=C(\C)/C(=O)[13CH3] 1458a_100020587367_200025704644 [1,1,0,0,0,0|1,0,1]=4 582 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [1,1,0,0,0,0|1,0,0]=3 583 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [1,1,0,0,0,0|1,0,0]=3 584 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [1,1,0,0,0,0|1,0,1]=4 585 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [1,1,0,0,0,0|1,0,1]=4 586 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [1,1,0,0,0,0|2,0,0]=4 587 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [1,1,0,0,0,0|2,0,0]=4 588 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [1,1,0,0,0,0|2,0,0]=4 589 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [1,1,0,0,0,0|0,0,1]=3 590 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [1,1,0,0,0,0|1,0,1]=4 591 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [1,1,0,0,0,0|2,0,0]=4 592 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [1,1,0,0,0,0|2,0,0]=4 593 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [1,1,0,0,0,0|1,0,1]=4 594 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [1,1,0,0,0,0|1,0,1]=4 595 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [1,1,0,0,0,0|1,0,1]=4 596 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [1,1,0,0,0,0|1,0,1]=4 597 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [1,1,0,0,0,0|1,0,1]=4 598 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [1,1,0,0,0,0|2,0,0]=4 599 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [1,1,0,0,0,0|2,0,0]=4 600 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [1,1,0,0,0,0|2,0,0]=4 601 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [1,1,0,0,0,0|2,0,0]=4 602 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [1,1,0,0,0,0|2,0,0]=4 603 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [1,1,0,0,0,0|2,0,0]=4 604 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [1,1,0,0,0,0|2,0,0]=4 605 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [1,1,0,0,0,0|2,0,0]=4 606 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [1,1,0,0,0,0|1,0,1]=4 607 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [1,1,0,0,0,0|1,0,0]=3 608 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [1,1,0,0,0,0|2,0,0]=4 609 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [1,1,0,0,0,0|2,0,0]=4 610 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [1,1,0,0,0,0|2,0,0]=4 611 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [1,1,0,0,0,0|2,0,0]=4 612 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [1,1,0,0,0,0|2,0,0]=4 613 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [1,1,0,0,0,0|2,0,0]=4 614 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [1,1,0,0,0,0|2,0,0]=4 615 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [1,1,0,0,0,0|1,0,1]=4 616 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [1,1,0,0,0,0|1,0,1]=4 617 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [1,1,0,0,0,0|2,0,0]=4 618 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [1,1,0,0,0,0|2,0,0]=4 619 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [1,1,0,0,0,0|2,0,0]=4 620 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [1,1,0,0,0,0|2,0,0]=4 621 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [1,1,0,0,0,0|2,0,0]=4 622 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [1,1,0,0,0,0|2,0,0]=4 623 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [1,1,0,0,0,0|2,0,0]=4 624 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [1,1,0,0,0,0|2,0,0]=4 625 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [1,1,0,0,0,0|2,0,0]=4 626 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [1,1,0,0,0,0|2,0,0]=4 627 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [1,1,0,0,0,0|1,0,1]=4 628 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [1,1,0,0,0,0|1,0,1]=4 629 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [1,1,0,0,0,0|2,0,0]=4 630 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [1,1,0,0,0,0|2,0,0]=4 631 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [1,1,0,0,0,0|2,0,0]=4 632 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [1,1,0,0,0,0|2,0,0]=4 633 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [1,1,0,0,0,0|1,0,0]=3 634 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [1,1,0,0,0,0|1,0,1]=4 635 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [1,1,0,0,0,0|0,0,1]=3 636 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [1,1,0,0,0,0|2,0,0]=4 637 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [1,1,0,0,0,0|2,0,0]=4 638 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [1,1,0,0,0,0|1,0,1]=4 639 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [1,1,0,0,0,0|1,0,1]=4 640 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [1,1,0,0,0,0|1,0,1]=4 641 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [1,1,0,0,0,0|1,0,1]=4 642 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [1,1,0,0,0,0|1,0,1]=4 643 B6R0.4 C#CCNC(=O)C 11a_100000212058_100015343762 [1,1,0,0,0,0|1,0,1]=4 644 B6R0.4 C#CCNC(=O)C 1626a_100000212058_100015343762 [1,1,0,0,0,0|1,0,1]=4 645 B6R0.4 C#CCNC(=O)C 240690a_100000212058_100015343762 [1,1,0,0,0,0|1,0,1]=4 646 B6R0.4 C#CCNC(=O)C 527a_100000212058_100103153847 [1,1,0,0,0,0|1,0,1]=4 647 B6R0.4 C/C=C/CC(=O)C 1458a_100000070787_100102629194 [1,1,0,0,0,0|1,0,0]=3 648 B6R0.4 C=C(C)CCOC 34a_100000764851_200000210301 [1,1,0,0,0,0|1,0,1]=4 649 B6R0.4 C=C(C)CCOC 34a_100138415774_100000730704 [1,1,0,0,0,0|1,0,1]=4 650 B6R0.4 C=C(C)CCO[13CH3] 34a_100000764851_200025704644 [1,1,0,0,0,0|1,0,1]=4 651 B6R0.4 C=CC=CC(=O)C 1458a_100016291481_200000210301 [1,1,0,0,0,0|1,0,1]=4 652 B6R0.4 C=CC=CC(=O)[13CH3] 1458a_100016291481_200025704644 [1,1,0,0,0,0|1,0,1]=4 653 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [1,1,0,0,0,0|1,0,0]=3 654 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [1,1,0,0,0,0|1,0,0]=3 655 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [1,1,0,0,0,0|1,0,0]=3 656 B6R0.4 C=CCNC(=O)C 1626a_100020586998_100015343762 [1,1,0,0,0,0|1,0,0]=3 657 B6R0.4 C=CCNC(=O)C 240690a_100020586998_100015343762 [1,1,0,0,0,0|1,0,0]=3 658 B6R0.4 C=CCNC(=O)C 527a_100020586998_100103153847 [1,1,0,0,0,0|1,0,0]=3 659 B6R0.4 CC#CCC(=O)C 1458a_100000070787_100000748600 [1,1,0,0,0,0|1,0,1]=4 660 B6R0.4 CC(=O)C#CCO 1458a_100000049017_200000210301 [1,1,0,0,0,0|0,0,2]=4 661 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [1,1,0,0,0,0|1,0,1]=4 662 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [1,1,0,0,0,0|1,0,1]=4 663 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [1,1,0,0,0,0|1,0,1]=4 664 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [1,1,0,0,0,0|0,0,1]=3 665 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [1,1,0,0,0,0|0,0,1]=3 666 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [1,1,0,0,0,0|0,0,1]=3 667 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [1,1,0,0,0,0|0,1,1]=4 668 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [1,1,0,0,0,0|0,1,1]=4 669 B6R0.4 CC(=O)COCF 34a_100000211253_100015361967 [1,1,0,0,0,0|1,0,1]=4 670 B6R0.4 CC(=O)NCC#N 1626a_100000734998_100015343762 [1,1,0,0,0,0|1,0,1]=4 671 B6R0.4 CC(=O)NCC#N 527a_100000734998_100103153847 [1,1,0,0,0,0|1,0,1]=4 672 B6R0.4 CC(=O)NCCF 11a_100000724931_100015343762 [1,1,0,0,0,0|1,0,1]=4 673 B6R0.4 CC(=O)NCCF 1626a_100000724931_100015343762 [1,1,0,0,0,0|1,0,1]=4 674 B6R0.4 CC(=O)NCCF 240690a_100000724931_100015343762 [1,1,0,0,0,0|1,0,1]=4 675 B6R0.4 CC(=O)NCCF 527a_100000724931_100103153847 [1,1,0,0,0,0|1,0,1]=4 676 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [1,1,0,0,0,0|0,0,1]=3 677 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [1,1,0,0,0,0|0,0,1]=3 678 B6R0.4 CC(=O)OCS[13CH3] 62a_100000076356_200025704644 [1,1,0,0,0,0|2,0,0]=4 679 B6R0.4 CC(=O)OCS[13CH3] 62a_200025704644_100000076356 [1,1,0,0,0,0|2,0,0]=4 680 B6R0.4 CC(C)NCC=O 2230a_100138425928_200015260668 [1,1,0,0,0,0|1,0,1]=4 681 B6R0.4 CC(C)NCC=O 34a_100138425928_200009817547 [1,1,0,0,0,0|1,0,1]=4 682 B6R0.4 CC(C)OCC=O 34a_100000212225_200009817547 [1,1,0,0,0,0|1,0,1]=4 683 B6R0.4 CC(C)SCC=O 62a_100000210206_200015260668 [1,1,0,0,0,0|1,0,1]=4 684 B6R0.4 CC(C)SCC=O 62a_200015260668_100000210206 [1,1,0,0,0,0|1,0,1]=4 685 B6R0.4 CC=CCC(=O)C 1458a_100000070787_100000070051 [1,1,0,0,0,0|1,0,0]=3 686 B6R0.4 CC=CCC(=O)C 1458a_100121576822_200000210301 [1,1,0,0,0,0|1,0,0]=3 687 B6R0.4 CC=CCC(=O)[13CH3] 1458a_100121576822_200025704644 [1,1,0,0,0,0|1,0,0]=3 688 B6R0.4 CC=NNC(=O)C 4a_100000189765_200000210099 [1,1,0,0,0,0|2,0,0]=4 689 B6R0.4 CCC=CC(=O)C 1458a_100000212282_200000210301 [1,1,0,0,0,0|1,0,1]=4 690 B6R0.4 CCC=CC(=O)[13CH3] 1458a_100000212282_200025704644 [1,1,0,0,0,0|1,0,1]=4 691 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [1,1,0,0,0,0|1,0,1]=4 692 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [1,1,0,0,0,0|1,0,1]=4 693 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [1,1,0,0,0,0|1,0,1]=4 694 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [1,1,0,0,0,0|1,0,1]=4 695 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [1,1,0,0,0,0|1,0,1]=4 696 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [1,1,0,0,0,0|1,0,1]=4 697 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [1,1,0,0,0,0|1,0,1]=4 698 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [1,1,0,0,0,0|1,0,1]=4 699 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [1,1,0,0,0,0|1,0,1]=4 700 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,1,0,0,0,0|0,0,1]=3 701 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [1,1,0,0,0,0|1,0,1]=4 702 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [1,1,0,0,0,0|1,0,1]=4 703 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [1,1,0,0,0,0|1,0,1]=4 704 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [1,1,0,0,0,0|1,0,1]=4 705 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [1,1,0,0,0,0|0,0,2]=4 706 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [1,1,0,0,0,0|1,0,1]=4 707 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [1,1,0,0,0,0|1,0,1]=4 708 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [1,1,0,0,0,0|1,0,1]=4 709 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [1,1,0,0,0,0|1,0,1]=4 710 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [1,1,0,0,0,0|0,0,2]=4 711 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [1,1,0,0,0,0|0,0,2]=4 712 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [1,1,0,0,0,0|1,0,1]=4 713 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [1,1,0,0,0,0|1,0,1]=4 714 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [1,1,0,0,0,0|1,0,1]=4 715 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [1,1,0,0,0,0|1,0,1]=4 716 B6R0.4 CNCOC(=O)C 34a_100102657272_100009813279 [1,1,0,0,0,0|2,0,0]=4 717 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [1,1,0,0,0,0|1,0,0]=3 718 B6R0.4 COC=CC(=O)C 1458a_100016268678_200000210301 [1,1,0,0,0,0|0,0,1]=3 719 B6R0.4 COC=CC(=O)[13CH3] 1458a_100016268678_200025704644 [1,1,0,0,0,0|0,0,1]=3 720 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [1,1,0,0,0,0|0,0,1]=3 721 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [1,1,0,0,0,0|0,0,1]=3 722 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [1,1,0,0,0,0|0,0,1]=3 723 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [1,1,0,0,0,0|0,0,1]=3 724 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [1,1,0,0,0,0|1,0,1]=4 725 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [1,1,0,0,0,0|1,0,1]=4 726 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [1,1,0,0,0,0|1,0,1]=4 727 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [1,1,0,0,0,0|0,0,1]=3 728 B6R0.4 COCOC(=O)C 34a_100138415774_100009813279 [1,1,0,0,0,0|1,0,1]=4 729 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [1,1,0,0,0,0|0,1,1]=4 730 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [1,1,0,0,0,0|0,1,1]=4 731 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [1,1,0,0,0,0|0,1,1]=4 732 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [1,1,0,0,0,0|0,1,1]=4 733 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [1,1,0,0,0,0|1,0,1]=4 734 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [1,1,0,0,0,0|1,0,1]=4 735 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [1,1,0,0,0,0|0,1,1]=4 736 B6R0.4 CSCOC(=O)C 62a_100000076356_200000210301 [1,1,0,0,0,0|2,0,0]=4 737 B6R0.4 CSCOC(=O)C 62a_200000210301_100000076356 [1,1,0,0,0,0|2,0,0]=4 738 B6R0.4 NC(=O)CSCF 62a_100000747473_100015361967 [1,1,0,0,0,0|2,0,0]=4 739 B6R0.4 NC(=O)CSCF 62a_100015361967_100000747473 [1,1,0,0,0,0|2,0,0]=4 740 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,1,0,0,0,0|1,0,0]=3 741 B6R0.4 O=C([O-])CSCF 62a_100015361967_100020667443 [1,1,0,0,0,0|1,0,1]=4 742 B6R0.4 O=C([O-])CSCF 62a_100020667443_100015361967 [1,1,0,0,0,0|1,0,1]=4 743 B6R0.4 [13CH3]C(=O)C#CCO 1458a_100000049017_200025704644 [1,1,0,0,0,0|0,0,2]=4 744 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [1,1,0,0,0,0|1,0,1]=4 745 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [1,1,0,0,0,0|1,0,0]=3 746 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [1,1,0,0,0,0|1,0,1]=4 747 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [1,1,0,0,0,0|1,0,1]=4 748 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [1,1,0,0,0,0|1,0,1]=4 749 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [1,1,0,0,0,0|1,0,1]=4 750 B6R0.7 CC(=O)C(C)(C)O 1458a_100000242741_200000210301 [0,1,0,0,1,0|1,0,1]=4 751 B6R0.7 CC(C)(O)C(=O)[13CH3] 1458a_100000242741_200025704644 [0,1,0,0,1,0|1,0,1]=4 752 B8R0.9 C#CC(=O)CC=C(C)C 1458a_100000211873_100000761012 [0,1,0,0,0,1|2,0,0]=4 753 B8R0.9 C#CC(=O)CCC(=C)C 1458a_100000211873_100000730704 [0,1,0,0,0,1|2,0,0]=4 754 B8R0.9 C#CC(C)NCC(=O)O 269956a_100016091260_200000035995 [0,1,0,0,0,1|1,0,1]=4 755 B8R0.9 C=C(C)CCC(=O)CC 1458a_100000210414_100000730704 [0,1,0,0,0,1|2,0,0]=4 756 B8R0.9 C=C(C)CCC(=O)CC 1458a_200000688413_100000210202 [0,1,0,0,0,1|2,0,0]=4 757 B8R0.9 C=C(C)CCC(=O)CF 1458a_200000688413_100015361967 [0,1,0,0,0,1|2,0,0]=4 758 B8R0.9 C=C(C)CCC(=O)CO 1458a_100000210174_100000730704 [0,1,0,0,0,1|1,0,0]=3 759 B8R0.9 C=C(C)CCC(=O)NC 11a_106832991635_200000688413 [0,1,0,0,0,1|2,0,0]=4 760 B8R0.9 C=C(C)CCC(=O)NC 1626a_100102657272_200000688413 [0,1,0,0,0,1|2,0,0]=4 761 B8R0.9 C=C(C)CCC(=O)NC 240690a_100102657272_200000688413 [0,1,0,0,0,1|2,0,0]=4 762 B8R0.9 C=C(C)CCC(=O)NC 527a_100102657272_200000688413 [0,1,0,0,0,1|2,0,0]=4 763 B8R0.9 C=C(C)CNC(=O)CC 11a_100000765925_100000210414 [0,1,0,0,0,1|2,0,0]=4 764 B8R0.9 C=C(C)CNC(=O)CC 1626a_100000765925_100000210414 [0,1,0,0,0,1|2,0,0]=4 765 B8R0.9 C=C(C)CNC(=O)CC 240690a_100000765925_100000210414 [0,1,0,0,0,1|2,0,0]=4 766 B8R0.9 C=C(C)CNC(=O)CC 527a_100000765925_100000210414 [0,1,0,0,0,1|2,0,0]=4 767 B8R0.9 C=C(C)CNC(=O)CO 240690a_100000765925_100000210174 [0,1,0,0,0,1|1,0,0]=3 768 B8R0.9 C=C(C)CNC(=O)CO 527a_100000765925_100000210174 [0,1,0,0,0,1|1,0,0]=3 769 B8R0.9 C=C(C)CNC(=O)NC 2708a_100000765925_106832991635 [0,1,0,0,0,1|2,0,0]=4 770 B8R0.9 C=C(C)CNC(=O)NC 2708a_100102657272_100000765925 [0,1,0,0,0,1|2,0,0]=4 771 B8R0.9 C=C(C)CNC(=O)NC 273464a_100000765925_100102657272 [0,1,0,0,0,1|2,0,0]=4 772 B8R0.9 C=C(C)CNC(=O)NC 273464a_100102657272_100000765925 [0,1,0,0,0,1|2,0,0]=4 773 B8R0.9 C=C(C)CNC(=O)NC 512a_100000765925_100102657272 [0,1,0,0,0,1|2,0,0]=4 774 B8R0.9 C=C(C)CNC(=O)NC 512a_106832991638_100000765925 [0,1,0,0,0,1|2,0,0]=4 775 B8R0.9 C=CC(=O)CC=C(C)C 1458a_100000185746_100000761012 [0,1,0,0,0,1|2,0,0]=4 776 B8R0.9 C=CC(=O)CCC(=C)C 1458a_100000185746_100000730704 [0,1,0,0,0,1|2,0,0]=4 777 B8R0.9 C=CC(=O)NCC(=C)C 1626a_100000765925_100000185746 [0,1,0,0,0,1|2,0,0]=4 778 B8R0.9 C=CC(=O)NCC(=C)C 240690a_100000765925_200121576911 [0,1,0,0,0,1|2,0,0]=4 779 B8R0.9 C=CC(=O)NCC(=O)C 1458a_200011222540_200000210301 [0,1,0,0,0,1|1,0,0]=3 780 B8R0.9 C=CC(=O)NCC(=O)N 240690a_100000711301_200121576911 [0,1,0,0,0,1|1,0,1]=4 781 B8R0.9 C=CC(=O)NCC(=O)[13CH3] 1458a_200011222540_200025704644 [0,1,0,0,0,1|1,0,0]=3 782 B8R0.9 C=CC(=O)NNC(=O)C 22a_100000189765_100000185746 [0,1,0,0,0,1|2,0,0]=4 783 B8R0.9 C=CC(C)NCC(=O)O 269956a_100016091260_100011215867 [0,1,0,0,0,1|1,0,1]=4 784 B8R0.9 CC(=CCC(=O)CF)C 1458a_100011220947_100015361967 [0,1,0,0,0,1|2,0,0]=4 785 B8R0.9 CC(=CCC(=O)CO)C 1458a_100000210174_100000761012 [0,1,0,0,0,1|1,0,0]=3 786 B8R0.9 CC(=O)COC(C)CO 34a_100000211253_100012180447 [0,1,0,0,0,1|1,0,1]=4 787 B8R0.9 CC(=O)NCC(=O)CF 1458a_100000194580_100015361967 [0,1,0,0,0,1|1,0,0]=3 788 B8R0.9 CC(=O)NCC(C)CO 240690a_100000744482_100015343762 [0,1,0,0,0,1|1,0,1]=4 789 B8R0.9 CC(=O)NCC(C)CO 527a_100000744482_100103153847 [0,1,0,0,0,1|1,0,1]=4 790 B8R0.9 CC(=O)NC[C@@H](F)CO 240690a_100015665980_100015343762 [0,1,0,0,0,1|1,0,1]=4 791 B8R0.9 CC(=O)NC[C@@H](F)CO 527a_100015665980_100103153847 [0,1,0,0,0,1|1,0,1]=4 792 B8R0.9 CC(=O)NC[C@H](O)CO 240690a_100020644852_100015343762 [0,1,0,0,0,1|0,0,2]=4 793 B8R0.9 CC(=O)NC[C@H](O)CO 527a_100020644852_100103153847 [0,1,0,0,0,1|0,0,2]=4 794 B8R0.9 CC(=O)NN=C(C)CO 4a_100000189765_100000211253 [0,1,0,0,0,1|2,0,0]=4 795 B8R0.9 CC(=O)NNC(=O)CO 22a_100000189765_100000210174 [0,1,0,0,0,1|1,0,0]=3 796 B8R0.9 CC(=O)OCC(=O)CF 1458a_100000183556_100015361967 [0,1,0,0,0,1|1,0,0]=3 797 B8R0.9 CC(=O)SCC(=O)CF 1458a_100000049016_100015361967 [0,1,0,0,0,1|1,0,0]=3 798 B8R0.9 CC(C#N)NCC(=O)O 269956a_100016091260_100000184139 [0,1,0,0,0,1|1,0,1]=4 799 B8R0.9 CC(C)CCC(=O)CO 1458a_100000210174_100000210312 [0,1,0,0,0,1|1,0,1]=4 800 B8R0.9 CC(C)CNC(=O)CO 240690a_100000210953_100000210174 [0,1,0,0,0,1|1,0,1]=4 801 B8R0.9 CC(C)CNC(=O)CO 527a_100000210953_100000210174 [0,1,0,0,0,1|1,0,1]=4 802 B8R0.9 CC(O)CCC(=O)CO 1458a_100000210174_100012276601 [0,1,0,0,0,1|0,0,2]=4 803 B8R0.9 CC(O)CNC(=O)CO 240690a_100000210904_100000210174 [0,1,0,0,0,1|0,0,2]=4 804 B8R0.9 CC(O)CNC(=O)CO 527a_100000210904_100000210174 [0,1,0,0,0,1|0,0,2]=4 805 B8R0.9 CCC(=O)CC=C(C)C 1458a_100000210414_100000761012 [0,1,0,0,0,1|2,0,0]=4 806 B8R0.9 CCC(=O)CC=C(C)C 1458a_100011220947_100000210202 [0,1,0,0,0,1|2,0,0]=4 807 B8R0.9 CCC(=O)CCC(=O)N 1458a_100011215257_100000210202 [0,1,0,0,0,1|1,0,0]=3 808 B8R0.9 CCC(=O)CCC(C)O 1458a_100000210414_100012276601 [0,1,0,0,0,1|1,0,1]=4 809 B8R0.9 CCC(=O)CC[N+](=O)[O-] 1458a_200000064761_100000210202 [0,1,0,0,0,1|1,0,1]=4 810 B8R0.9 CCC(=O)CNC(=O)C 1458a_100000194580_100000210202 [0,1,0,0,0,1|1,0,0]=3 811 B8R0.9 CCC(=O)CNC(=O)N 1458a_100000184981_100000210202 [0,1,0,0,0,1|1,0,0]=3 812 B8R0.9 CCC(=O)COC(=O)C 1458a_100000183556_100000210202 [0,1,0,0,0,1|1,0,0]=3 813 B8R0.9 CCC(=O)CSC(=O)C 1458a_100000049016_100000210202 [0,1,0,0,0,1|1,0,0]=3 814 B8R0.9 CCC(=O)NCC(=O)C 1458a_100000194589_200000210301 [0,1,0,0,0,1|1,0,0]=3 815 B8R0.9 CCC(=O)NCC(=O)N 11a_100000711301_100000210414 [0,1,0,0,0,1|1,0,0]=3 816 B8R0.9 CCC(=O)NCC(=O)N 240690a_100000711301_100000210414 [0,1,0,0,0,1|1,0,0]=3 817 B8R0.9 CCC(=O)NCC(=O)N 527a_100000711301_100000210414 [0,1,0,0,0,1|1,0,0]=3 818 B8R0.9 CCC(=O)NCC(=O)[13CH3] 1458a_100000194589_200025704644 [0,1,0,0,0,1|1,0,0]=3 819 B8R0.9 CCC(=O)NCC(C)O 11a_100000210904_100000210414 [0,1,0,0,0,1|1,0,1]=4 820 B8R0.9 CCC(=O)NCC(C)O 240690a_100000210904_100000210414 [0,1,0,0,0,1|1,0,1]=4 821 B8R0.9 CCC(=O)NCC(C)O 527a_100000210904_100000210414 [0,1,0,0,0,1|1,0,1]=4 822 B8R0.9 CCC(=O)NNC(=O)C 22a_100000183195_100000070787 [0,1,0,0,0,1|2,0,0]=4 823 B8R0.9 CCC(=O)NNC(=O)C 22a_100000189765_100000210414 [0,1,0,0,0,1|2,0,0]=4 824 B8R0.9 CCC(C)NCC(=O)O 269956a_100016091260_100000758301 [0,1,0,0,0,1|1,0,1]=4 825 B8R0.9 CCC(O)CNC(=O)C 11a_100011218483_100015343762 [0,1,0,0,0,1|1,0,1]=4 826 B8R0.9 CCC(O)CNC(=O)C 240690a_100011218483_100015343762 [0,1,0,0,0,1|1,0,1]=4 827 B8R0.9 CCC(O)CNC(=O)C 527a_100011218483_100103153847 [0,1,0,0,0,1|1,0,1]=4 828 B8R0.9 CCS(=O)CCC(=O)C 1458a_100011387550_200000210301 [0,1,0,0,0,1|2,0,0]=4 829 B8R0.9 CCS(=O)CCC(=O)[13CH3] 1458a_100011387550_200025704644 [0,1,0,0,0,1|2,0,0]=4 830 B8R0.9 CNC(=O)C=CC(=O)C 1458a_100016259477_200000210301 [0,1,0,0,0,1|1,0,1]=4 831 B8R0.9 CNC(=O)C=CC(=O)[13CH3] 1458a_100016259477_200025704644 [0,1,0,0,0,1|1,0,1]=4 832 B8R0.9 CNC(=O)CC=C(C)C 11a_106832991635_100011220947 [0,1,0,0,0,1|2,0,0]=4 833 B8R0.9 CNC(=O)CC=C(C)C 1626a_100102657272_100011220947 [0,1,0,0,0,1|2,0,0]=4 834 B8R0.9 CNC(=O)CC=C(C)C 240690a_100102657272_100011220947 [0,1,0,0,0,1|2,0,0]=4 835 B8R0.9 CNC(=O)CC=C(C)C 527a_100102657272_100011220947 [0,1,0,0,0,1|2,0,0]=4 836 B8R0.9 CNC(=O)CCC(=O)C 1458a_100011309844_200000210301 [0,1,0,0,0,1|1,0,0]=3 837 B8R0.9 CNC(=O)CCC(=O)N 240690a_100102657272_100011215257 [0,1,0,0,0,1|1,0,0]=3 838 B8R0.9 CNC(=O)CCC(=O)N 527a_100102657272_100011215257 [0,1,0,0,0,1|1,0,0]=3 839 B8R0.9 CNC(=O)CCC(=O)[13CH3] 1458a_100011309844_200025704644 [0,1,0,0,0,1|1,0,0]=3 840 B8R0.9 CNC(=O)CCC(C)O 1626a_100102657272_100000718519 [0,1,0,0,0,1|1,0,1]=4 841 B8R0.9 CNC(=O)CC[N+](=O)[O-] 11a_106832991635_200000064761 [0,1,0,0,0,1|1,0,1]=4 842 B8R0.9 CNC(=O)CC[N+](=O)[O-] 1626a_100102657272_200000064761 [0,1,0,0,0,1|1,0,1]=4 843 B8R0.9 CNC(=O)CC[N+](=O)[O-] 240690a_100102657272_200000064761 [0,1,0,0,0,1|1,0,1]=4 844 B8R0.9 CNC(=O)CNC(=O)C 11a_100000693194_100015343762 [0,1,0,0,0,1|1,0,0]=3 845 B8R0.9 CNC(=O)CNC(=O)C 11a_106832991635_100000194580 [0,1,0,0,0,1|1,0,0]=3 846 B8R0.9 CNC(=O)CNC(=O)C 1626a_100102657272_100000194580 [0,1,0,0,0,1|1,0,0]=3 847 B8R0.9 CNC(=O)CNC(=O)C 240690a_100000693194_100015343762 [0,1,0,0,0,1|1,0,0]=3 848 B8R0.9 CNC(=O)CNC(=O)C 240690a_100102657272_100000194580 [0,1,0,0,0,1|1,0,0]=3 849 B8R0.9 CNC(=O)CNC(=O)C 527a_100000693194_100103153847 [0,1,0,0,0,1|1,0,0]=3 850 B8R0.9 CNC(=O)CNC(=O)C 527a_100102657272_100000194580 [0,1,0,0,0,1|1,0,0]=3 851 B8R0.9 CNC(=O)CNC(=O)N 240690a_100102657272_100000184981 [0,1,0,0,0,1|1,0,0]=3 852 B8R0.9 CNC(=O)CNC(=O)N 527a_100102657272_100000184981 [0,1,0,0,0,1|1,0,0]=3 853 B8R0.9 CNC(=O)COC(=O)C 1626a_100102657272_100000183556 [0,1,0,0,0,1|1,0,0]=3 854 B8R0.9 CNC(=O)COC(=O)C 240690a_100102657272_100000183556 [0,1,0,0,0,1|1,0,0]=3 855 B8R0.9 CNC(=O)COC(=O)C 527a_100102657272_100000183556 [0,1,0,0,0,1|1,0,0]=3 856 B8R0.9 CNC(=O)CSC(=O)C 11a_106832991635_100000049016 [0,1,0,0,0,1|1,0,0]=3 857 B8R0.9 CNC(=O)CSC(=O)C 1626a_100102657272_100000049016 [0,1,0,0,0,1|1,0,0]=3 858 B8R0.9 CNC(=O)CSC(=O)C 240690a_100102657272_100000049016 [0,1,0,0,0,1|1,0,0]=3 859 B8R0.9 CNC(=O)CSC(=O)N 240690a_100102657272_200015941356 [0,1,0,0,0,1|1,0,0]=3 860 B8R0.9 CNC(=O)NCC(=O)N 2708a_100102657272_100000711301 [0,1,0,0,0,1|1,0,0]=3 861 B8R0.9 CNC(=O)NCC(=O)N 273464a_100000711301_100102657272 [0,1,0,0,0,1|1,0,0]=3 862 B8R0.9 CNC(=O)NCC(=O)N 273464a_100102657272_100000711301 [0,1,0,0,0,1|1,0,0]=3 863 B8R0.9 CNC(=O)NCC(=O)N 512a_106832991638_100000711301 [0,1,0,0,0,1|1,0,0]=3 864 B8R0.9 CNC(=O)NCC(C)O 2708a_100102657272_100000210904 [0,1,0,0,0,1|1,0,1]=4 865 B8R0.9 CNC(=O)NCC(C)O 273464a_100000210904_100102657272 [0,1,0,0,0,1|1,0,1]=4 866 B8R0.9 CNC(=O)NCC(C)O 273464a_100102657272_100000210904 [0,1,0,0,0,1|1,0,1]=4 867 B8R0.9 CNC(=O)NCC(C)O 512a_100000210904_100102657272 [0,1,0,0,0,1|1,0,1]=4 868 B8R0.9 CNC(=O)NCC(C)O 512a_106832991638_100000210904 [0,1,0,0,0,1|1,0,1]=4 869 B8R0.9 CNC(=O)NNC(=O)C 273464a_100102657272_100000189765 [0,1,0,0,0,1|2,0,0]=4 870 B8R0.9 CNC(=O)NNC(=O)C 512a_100000189765_100102657272 [0,1,0,0,0,1|2,0,0]=4 871 B8R0.9 COC(=O)CCC(=O)C 1458a_100000187943_200000210301 [0,1,0,0,0,1|0,0,0]=2 872 B8R0.9 COC(=O)CCC(=O)[13CH3] 1458a_100000187943_200025704644 [0,1,0,0,0,1|0,0,0]=2 873 B8R0.9 COC(=O)CCN(C)C 2230a_100102631434_100000204255 [0,1,0,0,0,1|2,0,0]=4 874 B8R0.9 COC(=O)CCN(C)C 269982a_100025711912_200000210301 [0,1,0,0,0,1|2,0,0]=4 875 B8R0.9 COC(=O)CCN(C)C 269982a_100102631434_100000204255 [0,1,0,0,0,1|2,0,0]=4 876 B8R0.9 COC(=O)CCN(C)[13CH3] 269982a_100025711912_200025704644 [0,1,0,0,0,1|2,0,0]=4 877 B8R0.9 COC(=O)CNC(=O)C 188690a_100000185156_100015343762 [0,1,0,0,0,1|0,0,0]=2 878 B8R0.9 COC(=O)CNC(C)C 2230a_100138425928_100000747449 [0,1,0,0,0,1|1,0,1]=4 879 B8R0.9 COC(=O)CNC(C)C 34a_100138425928_100000747449 [0,1,0,0,0,1|1,0,1]=4 880 B8R0.9 COC(=O)COC(C)C 34a_100000212225_100000747449 [0,1,0,0,0,1|1,0,1]=4 881 B8R0.9 COC(=O)CSC(C)C 62a_100000210206_100000747449 [0,1,0,0,0,1|1,0,1]=4 882 B8R0.9 COC(=O)CSC(C)C 62a_100000747449_100000210206 [0,1,0,0,0,1|1,0,1]=4 883 B8R0.9 COC(=O)NCC(=O)C 1458a_100000215747_200000210301 [0,1,0,0,0,1|0,0,0]=2 884 B8R0.9 COC(=O)NCC(=O)[13CH3] 1458a_100000215747_200025704644 [0,1,0,0,0,1|0,0,0]=2 885 B8R0.9 COC(C)NCC(=O)O 269956a_100016091260_100009879195 [0,1,0,0,0,1|0,0,2]=4 886 B8R0.9 CO[C@H](C)CNC(=O)C 11a_100020591295_100015343762 [0,1,0,0,0,1|1,0,1]=4 887 B8R0.9 CO[C@H](C)CNC(=O)C 1626a_100020591295_100015343762 [0,1,0,0,0,1|1,0,1]=4 888 B8R0.9 CO[C@H](C)CNC(=O)C 240690a_100020591295_100015343762 [0,1,0,0,0,1|1,0,1]=4 889 B8R0.9 CO[C@H](C)CNC(=O)C 527a_100020591295_100103153847 [0,1,0,0,0,1|1,0,1]=4 890 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,1,0,0,0,1|0,0,2]=4 891 B8R0.9 NC(=O)CCC(=O)CF 1458a_100011215257_100015361967 [0,1,0,0,0,1|1,0,0]=3 892 B8R0.9 NC(=O)CNC(=O)CO 240690a_100000711301_100000210174 [0,1,0,0,0,1|1,0,0]=3 893 B8R0.9 NC(=O)CNC(=O)CO 527a_100000711301_100000210174 [0,1,0,0,0,1|1,0,0]=3 894 B8R0.9 NC(=O)NCC(=O)CF 1458a_100000184981_100015361967 [0,1,0,0,0,1|1,0,0]=3 895 B8R0.9 O=C(CF)CC[N+](=O)[O-] 1458a_200000064761_100015361967 [0,1,0,0,0,1|1,0,1]=4 896 B8R0.23 C=C(C)C(=O)CC(=O)N 1458a_100000185857_100000187820 [0,1,0,0,0,1|2,0,0]=4 897 B8R0.23 C=C(C)C(=O)CC(=O)[O-] 1458a_100000185857_100020667443 [0,1,0,0,0,1|1,0,1]=4 898 B8R0.23 C=C(C)CN(C)C(=O)C 11a_100000225649_100015343762 [0,1,0,0,0,1|2,0,0]=4 899 B8R0.23 C=C(C)CN(C)C(=O)C 1626a_100000225649_100015343762 [0,1,0,0,0,1|2,0,0]=4 900 B8R0.23 C=C(C)CN(C)C(=O)C 527a_100000225649_100103153847 [0,1,0,0,0,1|2,0,0]=4 901 B8R0.23 CC(=O)CC(=O)C(=O)C 1458a_100000070787_100011261029 [0,1,0,0,0,1|1,0,0]=3 902 B8R0.23 CC(=O)CN(C)C(=O)C 1458a_100000194957_200000210301 [0,1,0,0,0,1|1,0,0]=3 903 B8R0.23 CC(=O)CN(C)C(=O)N 1458a_100000218718_200000210301 [0,1,0,0,0,1|1,0,0]=3 904 B8R0.23 CC(=O)N(C)CC(=O)N 11a_100000739694_100015343762 [0,1,0,0,0,1|1,0,0]=3 905 B8R0.23 CC(=O)N(C)CC(=O)N 527a_100000739694_100103153847 [0,1,0,0,0,1|1,0,0]=3 906 B8R0.23 CC(=O)N(C)CC(=O)[13CH3] 1458a_100000194957_200025704644 [0,1,0,0,0,1|1,0,0]=3 907 B8R0.23 CC(=O)N(C)CC(C)O 240690a_100000227577_100015343762 [0,1,0,0,0,1|1,0,1]=4 908 B8R0.23 CC(=O)N(C)CC(C)O 527a_100000227577_100103153847 [0,1,0,0,0,1|1,0,1]=4 909 B8R0.23 CC(=O)N[C@H](C)C(=O)C 1458a_100011504603_200000210301 [0,1,0,0,0,1|1,0,0]=3 910 B8R0.23 CC(=O)N[C@H](C)C(=O)N 11a_100000119354_100015343762 [0,1,0,0,0,1|1,0,0]=3 911 B8R0.23 CC(=O)N[C@H](C)C(=O)N 240690a_100000119354_100015343762 [0,1,0,0,0,1|1,0,0]=3 912 B8R0.23 CC(=O)N[C@H](C)C(=O)N 527a_100000119354_100103153847 [0,1,0,0,0,1|1,0,0]=3 913 B8R0.23 CC(=O)N[C@H](C)C(=O)[13CH3] 1458a_100011504603_200025704644 [0,1,0,0,0,1|1,0,0]=3 914 B8R0.23 CC(=O)OC(C)C(=O)C 1458a_100000070787_100009818208 [0,1,0,0,0,1|1,0,0]=3 915 B8R0.23 CC(=O)O[C@@H](C)C(=O)C 1458a_100009816467_200000210301 [0,1,0,0,0,1|1,0,0]=3 916 B8R0.23 CC(=O)O[C@@H](C)C(=O)[13CH3] 1458a_100009816467_200025704644 [0,1,0,0,0,1|1,0,0]=3 917 B8R0.23 CC(C)N(C)CC(=O)O 269956a_100000746989_100000210206 [0,1,0,0,0,1|1,0,1]=4 918 B8R0.23 CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000210206 [0,1,0,0,0,1|1,0,1]=4 919 B8R0.23 CN(CC(=O)[13CH3])C(=O)N 1458a_100000218718_200025704644 [0,1,0,0,0,1|1,0,0]=3 920 B8R0.29 CC(=O)CCS(=O)(=O)C 1458a_100000070787_100000731031 [0,1,0,0,0,1|1,0,1]=4 921 B8R0.29 CC(=O)CCS(=O)(=O)C 1458a_100000737124_200000210301 [0,1,0,0,0,1|1,0,1]=4 922 B8R0.29 CC(=O)CCS(=O)(=O)N 1458a_100000737202_200000210301 [0,1,0,0,0,1|1,0,1]=4 923 B8R0.29 CC(=O)CCS(=O)(=O)[O-] 1458a_100000070787_100000762736 [0,1,0,0,0,1|1,0,1]=4 924 B8R0.29 CC(=O)CNS(=O)(=O)C 1458a_100000737300_200000210301 [0,1,0,0,0,1|1,0,1]=4 925 B8R0.29 CC(=O)NCC(C)(C)O 1626a_100000751335_100015343762 [0,1,0,0,0,1|1,0,1]=4 926 B8R0.29 CC(=O)NCC(C)(C)O 240690a_100000751335_100015343762 [0,1,0,0,0,1|1,0,1]=4 927 B8R0.29 CC(=O)NCC(C)(C)O 527a_100000751335_100103153847 [0,1,0,0,0,1|1,0,1]=4 928 B8R0.29 CC(C)(C)NCC(=O)O 269956a_100016091260_100000211941 [0,1,0,0,0,1|1,0,1]=4 929 B8R0.29 CS(=O)(=O)CCC(=O)[13CH3] 1458a_100000737124_200025704644 [0,1,0,0,0,1|1,0,1]=4 930 B8R0.29 CS(=O)(=O)NCC(=O)[13CH3] 1458a_100000737300_200025704644 [0,1,0,0,0,1|1,0,1]=4 931 B8R0.29 [13CH3]C(=O)CCS(=O)(=O)N 1458a_100000737202_200025704644 [0,1,0,0,0,1|1,0,1]=4 932 B8R0.2 C#CC(=O)C(C)C(=O)C 1458a_100000211873_100000179758 [0,2,0,0,0,0|1,0,0]=3 933 B8R0.2 C#CC(=O)C(C)C(=O)N 1458a_100000211873_100000702099 [0,2,0,0,0,0|1,0,1]=4 934 B8R0.2 C#CC(=O)C(F)C(=O)N 1458a_100000211873_100009813875 [0,2,0,0,0,0|1,0,1]=4 935 B8R0.2 C#CC(=O)C(F)C(=O)[O-] 1458a_100000211873_100020610796 [0,2,0,0,0,0|0,0,2]=4 936 B8R0.2 C=CC(=O)C(C)C(=O)C 1458a_100000185746_100000179758 [0,2,0,0,0,0|1,0,0]=3 937 B8R0.2 C=CC(=O)C(C)C(=O)N 1458a_100000185746_100000702099 [0,2,0,0,0,0|1,0,1]=4 938 B8R0.2 C=CC(=O)C(F)C(=O)N 1458a_100000185746_100009813875 [0,2,0,0,0,0|1,0,1]=4 939 B8R0.2 C=CC(=O)C(F)C(=O)[O-] 1458a_100000185746_100020610796 [0,2,0,0,0,0|0,0,2]=4 940 B8R0.2 CC(=O)C(C)C(=O)CO 1458a_100000210174_100000179758 [0,2,0,0,0,0|0,0,0]=2 941 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200000210301 [0,2,0,0,0,0|0,0,2]=4 942 B8R0.2 CC(C(=O)N)C(=O)CO 1458a_100000210174_100000702099 [0,2,0,0,0,0|1,0,0]=3 943 B8R0.2 CC(C(=O)O)N(C)CF 269956a_100000749554_100015361967 [0,2,0,0,0,0|2,0,0]=4 944 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000070787_100000742827 [0,2,0,0,0,0|1,0,0]=3 945 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000210414_100000179758 [0,2,0,0,0,0|1,0,0]=3 946 B8R0.2 CCC(=O)C(C)C(=O)N 1458a_100000210414_100000702099 [0,2,0,0,0,0|1,0,0]=3 947 B8R0.2 CCC(=O)C(F)C(=O)N 1458a_100000210414_100009813875 [0,2,0,0,0,0|1,0,0]=3 948 B8R0.2 CCC(=O)C(F)C(=O)[O-] 1458a_100000210414_100020610796 [0,2,0,0,0,0|0,0,1]=3 949 B8R0.2 CCN(C)C(C)C(=O)O 269956a_100000749554_100000210202 [0,2,0,0,0,0|2,0,0]=4 950 B8R0.2 CNC(=O)C(C)C(=O)C 1458a_100000070787_100000209862 [0,2,0,0,0,0|1,0,0]=3 951 B8R0.2 CNC(=O)C(F)C(=O)C 1458a_100000070787_100009813575 [0,2,0,0,0,0|1,0,0]=3 952 B8R0.2 COC(=O)C(C)C(=O)C 1458a_100000070787_100000211248 [0,2,0,0,0,0|0,0,0]=2 953 B8R0.2 COC(=O)C(C)C(=O)C 1458a_100012027023_200000210301 [0,2,0,0,0,0|0,0,0]=2 954 B8R0.2 COC(=O)C(C)C(=O)[13CH3] 1458a_100012027023_200025704644 [0,2,0,0,0,0|0,0,0]=2 955 B8R0.2 COC(=O)C(C)N(C)C 2230a_100000725243_200000210301 [0,2,0,0,0,0|2,0,0]=4 956 B8R0.2 COC(=O)C(C)N(C)C 2230a_100102631434_100000211248 [0,2,0,0,0,0|2,0,0]=4 957 B8R0.2 COC(=O)C(C)N(C)C 269982a_100000725243_200000210301 [0,2,0,0,0,0|2,0,0]=4 958 B8R0.2 COC(=O)C(C)N(C)C 269982a_100102631434_100000211248 [0,2,0,0,0,0|2,0,0]=4 959 B8R0.2 COC(=O)C(C)N(C)[13CH3] 2230a_100000725243_200025704644 [0,2,0,0,0,0|2,0,0]=4 960 B8R0.2 COC(=O)C(C)N(C)[13CH3] 269982a_100000725243_200025704644 [0,2,0,0,0,0|2,0,0]=4 961 B8R0.2 NC(=O)C(F)C(=O)CO 1458a_100000210174_100009813875 [0,2,0,0,0,0|1,0,0]=3 962 B8R0.2 O=C([O-])C(F)C(=O)CO 1458a_100000210174_100020610796 [0,2,0,0,0,0|0,0,1]=3 963 B8R0.2 [13CH3]C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200025704644 [0,2,0,0,0,0|0,0,2]=4 964 B8R0.5 C#CCC(=O)CC(=C)C 1458a_100011220946_100000748629 [0,2,0,0,0,0|2,0,0]=4 965 B8R0.5 C#CCC(=O)CC(=C)F 1458a_100011220946_100009893438 [0,2,0,0,0,0|2,0,0]=4 966 B8R0.5 C#CCC(=O)CC(=O)N 1458a_100011220946_100000187820 [0,2,0,0,0,0|1,0,0]=3 967 B8R0.5 C#CCC(=O)CC(=O)N 1458a_100134613110_100000184674 [0,2,0,0,0,0|1,0,0]=3 968 B8R0.5 C#CCC(=O)CC(=O)[O-] 1458a_100011220946_100020667443 [0,2,0,0,0,0|0,0,1]=3 969 B8R0.5 C#CCC(=O)CC(C)O 1458a_100011220946_100011218427 [0,2,0,0,0,0|1,0,1]=4 970 B8R0.5 C#CCC(=O)C[C@@H](C)O 1458a_100011933948_100000184674 [0,2,0,0,0,0|1,0,1]=4 971 B8R0.5 C#CCC(=O)C[N+](=O)[O-] 1458a_100011220946_100000761209 [0,2,0,0,0,0|1,0,1]=4 972 B8R0.5 C#CCN(C)CC(=O)O 269956a_100000746989_100000184674 [0,2,0,0,0,0|2,0,0]=4 973 B8R0.5 C#CCN(C)CC(=O)O 269956a_100011236498_200000210301 [0,2,0,0,0,0|2,0,0]=4 974 B8R0.5 C#CCN([13CH3])CC(=O)O 269956a_100011236498_200025704644 [0,2,0,0,0,0|2,0,0]=4 975 B8R0.5 C=C(C)CC(=O)C#CC 1458a_100000763181_100000748629 [0,2,0,0,0,0|2,0,0]=4 976 B8R0.5 C=C(C)CC(=O)C=CBr 1458a_100016273825_100000748629 [0,2,0,0,0,0|2,0,0]=4 977 B8R0.5 C=C(C)CC(=O)C=CC 1458a_100000210699_100000748629 [0,2,0,0,0,0|2,0,0]=4 978 B8R0.5 C=C(C)CC(=O)C=CCl 1458a_200016279998_100000748629 [0,2,0,0,0,0|2,0,0]=4 979 B8R0.5 C=C(C)CC(=O)C=CI 1458a_100016256311_100000748629 [0,2,0,0,0,0|2,0,0]=4 980 B8R0.5 C=C(C)CC(=O)CC#N 1458a_100051588842_100000748629 [0,2,0,0,0,0|2,0,0]=4 981 B8R0.5 C=C(C)CC(=O)CCC 1458a_100000211992_100000748629 [0,2,0,0,0,0|2,0,0]=4 982 B8R0.5 C=C(C)CC(=O)CCO 1458a_100011216618_100000748629 [0,2,0,0,0,0|1,0,0]=3 983 B8R0.5 C=C(C)CC(=O)COC 1458a_100000210968_100000748629 [0,2,0,0,0,0|1,0,0]=3 984 B8R0.5 C=C(C)CC(=O)CSC 1458a_100000184570_100000748629 [0,2,0,0,0,0|1,1,0]=4 985 B8R0.5 C=C(CCC)CC(=O)C 1458a_100000138376_200000210301 [0,2,0,0,0,0|2,0,0]=4 986 B8R0.5 C=C(CCC)CC(=O)[13CH3] 1458a_100000138376_200025704644 [0,2,0,0,0,0|2,0,0]=4 987 B8R0.5 C=C(F)CC(=O)C#CC 1458a_100000763181_100009893438 [0,2,0,0,0,0|2,0,0]=4 988 B8R0.5 C=C(F)CC(=O)C=CC 1458a_100000210699_100009893438 [0,2,0,0,0,0|2,0,0]=4 989 B8R0.5 C=C(F)CC(=O)CC#N 1458a_100051588842_100009893438 [0,2,0,0,0,0|2,0,0]=4 990 B8R0.5 C=C(F)CC(=O)CCC 1458a_100000211992_100009893438 [0,2,0,0,0,0|2,0,0]=4 991 B8R0.5 C=C(F)CC(=O)CCO 1458a_100011216618_100009893438 [0,2,0,0,0,0|1,0,1]=4 992 B8R0.5 C=C(F)CC(=O)COC 1458a_100000210968_100009893438 [0,2,0,0,0,0|1,0,1]=4 993 B8R0.5 C=C(F)CC(=O)CSC 1458a_100000184570_100009893438 [0,2,0,0,0,0|2,0,0]=4 994 B8R0.5 C=CCC(=O)CC(=C)C 1458a_100000210193_100000748629 [0,2,0,0,0,0|2,0,0]=4 995 B8R0.5 C=CCC(=O)CC(=C)F 1458a_100000210193_100009893438 [0,2,0,0,0,0|2,0,0]=4 996 B8R0.5 C=CCC(=O)CC(=O)N 1458a_100000210193_100000187820 [0,2,0,0,0,0|1,0,0]=3 997 B8R0.5 C=CCC(=O)CC(=O)N 1458a_100134613110_100000210623 [0,2,0,0,0,0|1,0,0]=3 998 B8R0.5 C=CCC(=O)CC(=O)[O-] 1458a_100000210193_100020667443 [0,2,0,0,0,0|0,0,1]=3 999 B8R0.5 C=CCC(=O)CC(C)O 1458a_100000210193_100011218427 [0,2,0,0,0,0|1,0,1]=4 1000 B8R0.5 C=CCC(=O)C[C@@H](C)O 1458a_100011933948_100000210623 [0,2,0,0,0,0|1,0,1]=4 1001 B8R0.5 C=CCC(=O)C[N+](=O)[O-] 1458a_100000210193_100000761209 [0,2,0,0,0,0|1,0,1]=4 1002 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [0,2,0,0,0,0|2,0,0]=4 1003 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [0,2,0,0,0,0|2,0,0]=4 1004 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [0,2,0,0,0,0|2,0,0]=4 1005 B8R0.5 C=COC(=O)CC(=O)C 1458a_100000070787_100000036128 [0,2,0,0,0,0|0,0,0]=2 1006 B8R0.5 C=COC(=O)CN(C)C 2230a_100102631434_100000036128 [0,2,0,0,0,0|2,0,0]=4 1007 B8R0.5 C=COC(=O)CN(C)C 269982a_100102631434_100000036128 [0,2,0,0,0,0|2,0,0]=4 1008 B8R0.5 CC#CC(=O)CC(=O)N 1458a_100000763181_100000187820 [0,2,0,0,0,0|1,0,0]=3 1009 B8R0.5 CC#CC(=O)CC(=O)[O-] 1458a_100000763181_100020667443 [0,2,0,0,0,0|0,0,1]=3 1010 B8R0.5 CC#CC(=O)CC(C)O 1458a_100000763181_100011218427 [0,2,0,0,0,0|1,0,1]=4 1011 B8R0.5 CC#CC(=O)C[N+](=O)[O-] 1458a_100000763181_100000761209 [0,2,0,0,0,0|1,0,1]=4 1012 B8R0.5 CC(=CC(=O)CCO)C 1458a_100000211388_100000211926 [0,2,0,0,0,0|1,0,1]=4 1013 B8R0.5 CC(=CC(=O)CCO)Cl 1458a_200042562850_100000211926 [0,2,0,0,0,0|1,0,1]=4 1014 B8R0.5 CC(=CC(=O)CCO)I 1458a_100025716642_100000211926 [0,2,0,0,0,0|1,0,1]=4 1015 B8R0.5 CC(=O)CC(=O)NCO 1458a_100000070787_100000185155 [0,2,0,0,0,0|0,0,0]=2 1016 B8R0.5 CC(=O)NC(=O)CS[13CH3] 62a_200025704644_100000183797 [0,2,0,0,0,0|1,1,0]=4 1017 B8R0.5 CC(C)CC(=O)CCO 1458a_100000210554_100000211926 [0,2,0,0,0,0|1,0,1]=4 1018 B8R0.5 CC(C)CC(=O)CCO 1458a_100011216618_100000210624 [0,2,0,0,0,0|1,0,1]=4 1019 B8R0.5 CC(O)CC(=O)CC#N 1458a_100051588842_100011218427 [0,2,0,0,0,0|1,0,1]=4 1020 B8R0.5 CC(O)CC(=O)CCO 1458a_100011216618_100011218427 [0,2,0,0,0,0|0,0,2]=4 1021 B8R0.5 CC=CC(=O)CC(=O)N 1458a_100000210699_100000187820 [0,2,0,0,0,0|1,0,0]=3 1022 B8R0.5 CC=CC(=O)CC(=O)[O-] 1458a_100000210699_100020667443 [0,2,0,0,0,0|0,0,1]=3 1023 B8R0.5 CC=CC(=O)CC(C)O 1458a_100000210699_100011218427 [0,2,0,0,0,0|1,0,1]=4 1024 B8R0.5 CC=CC(=O)C[N+](=O)[O-] 1458a_100000210699_100000761209 [0,2,0,0,0,0|1,0,1]=4 1025 B8R0.5 CCCC(=O)CC(=O)C 1458a_100000070787_100000747444 [0,2,0,0,0,0|1,0,0]=3 1026 B8R0.5 CCCC(=O)CC(=O)N 1458a_100000211992_100000187820 [0,2,0,0,0,0|1,0,0]=3 1027 B8R0.5 CCCC(=O)CC(=O)N 1458a_100134613110_100000210303 [0,2,0,0,0,0|1,0,0]=3 1028 B8R0.5 CCCC(=O)CC(=O)[O-] 1458a_100000211992_100020667443 [0,2,0,0,0,0|0,0,1]=3 1029 B8R0.5 CCCC(=O)CC(C)O 1458a_100000211992_100011218427 [0,2,0,0,0,0|1,0,1]=4 1030 B8R0.5 CCCC(=O)C[C@@H](C)O 1458a_100011933948_100000210303 [0,2,0,0,0,0|1,0,1]=4 1031 B8R0.5 CCCC(=O)C[N+](=O)[O-] 1458a_100000211992_100000761209 [0,2,0,0,0,0|1,0,1]=4 1032 B8R0.5 CCCN(C)CC(=O)O 269956a_100000746989_100000210207 [0,2,0,0,0,0|2,0,0]=4 1033 B8R0.5 CCCS(=O)CC(=O)C 1458a_100011387404_200000210301 [0,2,0,0,0,0|2,0,0]=4 1034 B8R0.5 CCCS(=O)CC(=O)[13CH3] 1458a_100011387404_200025704644 [0,2,0,0,0,0|2,0,0]=4 1035 B8R0.5 CCNC(=O)CC(=O)C 1458a_100000070787_100000183381 [0,2,0,0,0,0|1,0,0]=3 1036 B8R0.5 CCNC(=O)CC(=O)N 240690a_100015525214_100134613110 [0,2,0,0,0,0|1,0,0]=3 1037 B8R0.5 CCNC(=O)CC(=O)N 527a_100015525214_100134613110 [0,2,0,0,0,0|1,0,0]=3 1038 B8R0.5 CCNC(=O)C[C@@H](C)O 240690a_100015525214_100011933948 [0,2,0,0,0,0|1,0,1]=4 1039 B8R0.5 CCOC(=O)CC(=O)C 1458a_100000070787_100000188475 [0,2,0,0,0,0|0,0,0]=2 1040 B8R0.5 CCOC(=O)CC(=O)C 1458a_100000243816_200000210301 [0,2,0,0,0,0|0,0,0]=2 1041 B8R0.5 CCOC(=O)CC(=O)[13CH3] 1458a_100000243816_200025704644 [0,2,0,0,0,0|0,0,0]=2 1042 B8R0.5 CCOC(=O)CN(C)C 2230a_100000220588_200000210301 [0,2,0,0,0,0|2,0,0]=4 1043 B8R0.5 CCOC(=O)CN(C)C 2230a_100102631434_100000188475 [0,2,0,0,0,0|2,0,0]=4 1044 B8R0.5 CCOC(=O)CN(C)C 269982a_100102631434_100000188475 [0,2,0,0,0,0|2,0,0]=4 1045 B8R0.5 CCOC(=O)CN(C)[13CH3] 2230a_100000220588_200025704644 [0,2,0,0,0,0|2,0,0]=4 1046 B8R0.5 CN(C)CC(=O)CCO 1458a_100000750896_100000211926 [0,2,0,0,0,0|2,0,0]=4 1047 B8R0.5 CN(C)CC(=O)NCO 2230a_100102631434_100000185155 [0,2,0,0,0,0|2,0,0]=4 1048 B8R0.5 CN(C)CC(=O)NCO 269982a_100102631434_100000185155 [0,2,0,0,0,0|2,0,0]=4 1049 B8R0.5 CN(CC#N)CC(=O)O 269956a_100000746989_100011215382 [0,2,0,0,0,0|2,0,0]=4 1050 B8R0.5 CN(CC=O)CC(=O)N 2230a_100000739694_200015260668 [0,2,0,0,0,0|2,0,0]=4 1051 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [0,2,0,0,0,0|1,0,0]=3 1052 B8R0.5 CN(CCF)CC(=O)O 269956a_100000746989_100011217306 [0,2,0,0,0,0|2,0,0]=4 1053 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [0,2,0,0,0,0|1,0,1]=4 1054 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [0,2,0,0,0,0|1,0,1]=4 1055 B8R0.5 CNCC(=O)NC(=O)C 7a_106832991635_100000183797 [0,2,0,0,0,0|2,0,0]=4 1056 B8R0.5 CNCC(=O)NC(=O)N 2230a_106832991635_100000182717 [0,2,0,0,0,0|2,0,0]=4 1057 B8R0.5 CNCC(=O)NC(=O)N 7a_106832991635_100000182717 [0,2,0,0,0,0|2,0,0]=4 1058 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [0,2,0,0,0,0|0,0,2]=4 1059 B8R0.5 CNNC(=O)CC(=O)N 22a_100016993582_100134613110 [0,2,0,0,0,0|1,0,0]=3 1060 B8R0.5 CNNC(=O)C[C@@H](C)O 22a_100016993582_100011933948 [0,2,0,0,0,0|1,0,1]=4 1061 B8R0.5 COCC(=O)CC(=O)N 1458a_100000210968_100000187820 [0,2,0,0,0,0|1,0,0]=3 1062 B8R0.5 COCC(=O)CC(=O)[O-] 1458a_100000210968_100020667443 [0,2,0,0,0,0|0,0,1]=3 1063 B8R0.5 COCC(=O)CC(C)C 1458a_100000210968_100000210624 [0,2,0,0,0,0|1,0,1]=4 1064 B8R0.5 COCC(=O)CC(C)O 1458a_100000210968_100011218427 [0,2,0,0,0,0|0,0,2]=4 1065 B8R0.5 COCC(=O)C[N+](=O)[O-] 1458a_100000210968_100000761209 [0,2,0,0,0,0|1,0,1]=4 1066 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [0,2,0,0,0,0|1,0,1]=4 1067 B8R0.5 CSCC(=O)CC(=O)N 1458a_100000184570_100000187820 [0,2,0,0,0,0|1,0,0]=3 1068 B8R0.5 CSCC(=O)CC(=O)[O-] 1458a_100000184570_100020667443 [0,2,0,0,0,0|0,0,1]=3 1069 B8R0.5 CSCC(=O)CC(C)O 1458a_100000184570_100011218427 [0,2,0,0,0,0|1,0,1]=4 1070 B8R0.5 CSCC(=O)C[N+](=O)[O-] 1458a_100000184570_100000761209 [0,2,0,0,0,0|1,0,1]=4 1071 B8R0.5 CSCC(=O)NC(=O)C 62a_200000210301_100000183797 [0,2,0,0,0,0|1,1,0]=4 1072 B8R0.5 CSCC(=O)NC(=O)N 62a_200000210301_100000182717 [0,2,0,0,0,0|2,0,0]=4 1073 B8R0.5 CSCN(C)CC(=O)O 269956a_100000746989_100011218213 [0,2,0,0,0,0|1,1,0]=4 1074 B8R0.5 C[C@@H](O)CC(=O)CC#N 1458a_100011933948_100011214920 [0,2,0,0,0,0|1,0,1]=4 1075 B8R0.5 C[C@@H](O)CC(=O)CCF 1458a_100011933948_100011217306 [0,2,0,0,0,0|1,0,1]=4 1076 B8R0.5 C[C@@H](O)CC(=O)CCO 1458a_100011933948_100000211926 [0,2,0,0,0,0|0,0,2]=4 1077 B8R0.5 C[S+](C)CC(=O)CCO 1458a_200159257847_100000211926 [0,2,0,0,0,0|2,0,0]=4 1078 B8R0.5 N#CCC(=O)CC(=O)N 1458a_100051588842_100000187820 [0,2,0,0,0,0|1,0,0]=3 1079 B8R0.5 N#CCC(=O)CC(=O)N 1458a_100134613110_100011214920 [0,2,0,0,0,0|1,0,0]=3 1080 B8R0.5 N#CCC(=O)CC(=O)[O-] 1458a_100051588842_100020667443 [0,2,0,0,0,0|0,0,1]=3 1081 B8R0.5 N#CCC(=O)C[N+](=O)[O-] 1458a_100051588842_100000761209 [0,2,0,0,0,0|1,0,1]=4 1082 B8R0.5 NC(=O)CC(=O)C=CBr 1458a_100016273825_100000187820 [0,2,0,0,0,0|1,0,1]=4 1083 B8R0.5 NC(=O)CC(=O)C=CCl 1458a_200016279998_100000187820 [0,2,0,0,0,0|1,0,1]=4 1084 B8R0.5 NC(=O)CC(=O)C=CI 1458a_100016256311_100000187820 [0,2,0,0,0,0|1,0,1]=4 1085 B8R0.5 NC(=O)CC(=O)CCF 1458a_100134613110_100011217306 [0,2,0,0,0,0|1,0,0]=3 1086 B8R0.5 NC(=O)CC(=O)CCO 1458a_100011216618_100000187820 [0,2,0,0,0,0|1,0,0]=3 1087 B8R0.5 NC(=O)CC(=O)CCO 1458a_100134613110_100000211926 [0,2,0,0,0,0|1,0,0]=3 1088 B8R0.5 O=C(CCO)C[N+](=O)[O-] 1458a_100011216618_100000761209 [0,2,0,0,0,0|1,0,1]=4 1089 B8R0.5 O=C([O-])CC(=O)C=CBr 1458a_100016273825_100020667443 [0,2,0,0,0,0|0,0,2]=4 1090 B8R0.5 O=C([O-])CC(=O)C=CCl 1458a_200016279998_100020667443 [0,2,0,0,0,0|0,0,2]=4 1091 B8R0.5 O=C([O-])CC(=O)C=CI 1458a_100016256311_100020667443 [0,2,0,0,0,0|0,0,2]=4 1092 B8R0.5 O=C([O-])CC(=O)CCO 1458a_100011216618_100020667443 [0,2,0,0,0,0|0,0,1]=3 1093 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [0,2,0,0,0,0|1,0,1]=4 1094 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [0,2,0,0,0,0|0,0,2]=4 1095 B8R0.5 [13CH3]SCC(=O)NC(=O)N 62a_200025704644_100000182717 [0,2,0,0,0,0|2,0,0]=4 1096 B8R0.16 CCN(CC)CC(=O)O 269956a_100000746405_100000210202 [0,2,0,0,0,0|2,0,0]=4 1097 B8R0.16 CCN(CF)CC(=O)O 269956a_100000746405_100015361967 [0,2,0,0,0,0|2,0,0]=4 1098 B8R0.16 CC[C@H](CC(=O)O)NC 269956a_100016995926_200000210301 [0,2,0,0,0,0|1,0,1]=4 1099 B8R0.16 CC[C@H](CC(=O)O)N[13CH3] 269956a_100016995926_200025704644 [0,2,0,0,0,0|1,0,1]=4 1100 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,2,0,0,0,0|0,0,2]=4 1101 B8R0.16 COC(CC(=O)C)OC 1458a_100000070787_100000751394 [0,2,0,0,0,0|0,0,2]=4 1102 B8R0.16 COC(CC(=O)C)OC 1458a_100000082724_200000210301 [0,2,0,0,0,0|0,0,2]=4 1103 B8R0.16 COC(CC(=O)[13CH3])OC 1458a_100000082724_200025704644 [0,2,0,0,0,0|0,0,2]=4 1104 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,2,0,0,0,0|0,0,2]=4 1105 B8R0.19 C#CC(=O)CC(=O)CC 1458a_100000211873_100000747405 [0,2,0,0,0,0|1,0,0]=3 1106 B8R0.19 C#CC(=O)CC(=O)NC 1458a_100000211873_100000183359 [0,2,0,0,0,0|1,0,0]=3 1107 B8R0.19 C#CC(=O)CC(=O)OC 1458a_100000211873_100000747449 [0,2,0,0,0,0|0,0,1]=3 1108 B8R0.19 C=C(C#N)CC(=O)CC 1458a_100000210414_100000694840 [0,2,0,0,0,0|2,0,0]=4 1109 B8R0.19 C=C(C#N)CC(=O)CO 1458a_100000210174_100000694840 [0,2,0,0,0,0|1,0,1]=4 1110 B8R0.19 C=CC(=O)CC(=O)CC 1458a_100000185746_100000747405 [0,2,0,0,0,0|1,0,0]=3 1111 B8R0.19 C=CC(=O)CC(=O)NC 1458a_100000185746_100000183359 [0,2,0,0,0,0|1,0,0]=3 1112 B8R0.19 C=CC(=O)CC(=O)OC 1458a_100000185746_100000747449 [0,2,0,0,0,0|0,0,1]=3 1113 B8R0.19 CCC(=O)CC(=O)CC 1458a_100000210414_100000747405 [0,2,0,0,0,0|1,0,0]=3 1114 B8R0.19 CCC(=O)CC(=O)CO 1458a_100000210174_100000747405 [0,2,0,0,0,0|0,0,0]=2 1115 B8R0.19 CCC(=O)CC(=O)NC 1458a_100000210414_100000183359 [0,2,0,0,0,0|1,0,0]=3 1116 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000210414_100000747449 [0,2,0,0,0,0|0,0,0]=2 1117 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000211351_100000210202 [0,2,0,0,0,0|0,0,0]=2 1118 B8R0.19 CCC(=O)CC(O)CC 1458a_100000210414_100011218378 [0,2,0,0,0,0|1,0,1]=4 1119 B8R0.19 CCC(=O)CC(O)CC 1458a_100011667805_100000210202 [0,2,0,0,0,0|1,0,1]=4 1120 B8R0.19 CCC(=O)C[C@@H](C)CO 1458a_100000210414_100000059175 [0,2,0,0,0,0|1,0,1]=4 1121 B8R0.19 CCC(C)CC(=O)CO 1458a_100000210174_100000748023 [0,2,0,0,0,0|1,0,1]=4 1122 B8R0.19 CCC(O)CC(=O)CF 1458a_100011667805_100015361967 [0,2,0,0,0,0|1,0,1]=4 1123 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,2,0,0,0,0|0,0,2]=4 1124 B8R0.19 CCC(O)CC(=O)NC 1626a_100102657272_100011667805 [0,2,0,0,0,0|1,0,1]=4 1125 B8R0.19 CCC(O)CC(=O)NC 240690a_100102657272_100011667805 [0,2,0,0,0,0|1,0,1]=4 1126 B8R0.19 CCN(C)CC(=O)OC 2230a_100000198492_100000210202 [0,2,0,0,0,0|2,0,0]=4 1127 B8R0.19 CCN(C)CC(=O)OC 2230a_100000225621_100000747449 [0,2,0,0,0,0|2,0,0]=4 1128 B8R0.19 CCN(C)CC(=O)OC 269982a_100000225621_100000747449 [0,2,0,0,0,0|2,0,0]=4 1129 B8R0.19 CC[C@H](C)CC(=O)CO 1458a_100000210174_100009816398 [0,2,0,0,0,0|1,0,1]=4 1130 B8R0.19 CNC(=O)CC(=O)CO 1458a_100000210174_100000183359 [0,2,0,0,0,0|0,0,0]=2 1131 B8R0.19 CNC(=O)CC(=O)OC 240690a_100102657272_100000211351 [0,2,0,0,0,0|0,0,0]=2 1132 B8R0.19 CNC(C)CC(=O)OC 2230a_106832991635_100009817358 [0,2,0,0,0,0|1,0,1]=4 1133 B8R0.19 CNC(C)CC(=O)OC 34a_100102657272_100009817358 [0,2,0,0,0,0|1,0,1]=4 1134 B8R0.19 CNC(C)CC(=O)OC 7a_106832991635_100009817358 [0,2,0,0,0,0|1,0,1]=4 1135 B8R0.19 COC(=O)CC(=O)CF 1458a_100000211351_100015361967 [0,2,0,0,0,0|0,0,0]=2 1136 B8R0.19 COC(=O)CC(=O)CO 1458a_100000210174_100000747449 [0,2,0,0,0,0|0,0,0]=2 1137 B8R0.19 COC(=O)CC(C)OC 34a_100138415774_100009817358 [0,2,0,0,0,0|0,0,2]=4 1138 B8R0.19 COC(=O)CC(C)SC 62a_100009817358_200000210301 [0,2,0,0,0,0|0,1,1]=4 1139 B8R0.19 COC(=O)CC(C)SC 62a_200000210301_100009817358 [0,2,0,0,0,0|0,1,1]=4 1140 B8R0.19 COC(=O)CC(C)S[13CH3] 62a_100009817358_200025704644 [0,2,0,0,0,0|0,1,1]=4 1141 B8R0.19 COC(=O)CC(C)S[13CH3] 62a_200025704644_100009817358 [0,2,0,0,0,0|0,1,1]=4 1142 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,2,0,0,0,0|0,0,2]=4 1143 B8R0.24 CC(C)(O)CC(=O)CF 1458a_100000693243_100015361967 [0,2,0,0,0,0|1,0,1]=4 1144 B8R0.24 CCC(=O)CC(C)(C)O 1458a_100000693243_100000210202 [0,2,0,0,0,0|1,0,1]=4 1145 B8R0.24 CCC(=O)CS(=O)(=O)C 1458a_100000744497_100000210202 [0,2,0,0,0,0|1,0,1]=4 1146 B8R0.24 CCC(=O)CS(=O)(=O)N 1458a_100000210414_100000741382 [0,2,0,0,0,0|1,0,1]=4 1147 B8R0.24 CCC(=O)CS(=O)(=O)[O-] 1458a_100000210414_100009817235 [0,2,0,0,0,0|1,0,1]=4 1148 B8R0.24 CNC(=O)CC(C)(C)O 527a_100102657272_100000693243 [0,2,0,0,0,0|1,0,1]=4 1149 B8R0.24 CNC(=O)CS(=O)(=O)C 11a_106832991635_100000744497 [0,2,0,0,0,0|1,0,1]=4 1150 B8R0.24 CNC(=O)CS(=O)(=O)C 240690a_100102657272_100000744497 [0,2,0,0,0,0|1,0,1]=4 1151 B8R0.24 CNC(=O)CS(=O)(=O)C 527a_100102657272_100000744497 [0,2,0,0,0,0|1,0,1]=4 1152 B8R0.24 CS(=O)(=O)CC(=O)CF 1458a_100000744497_100015361967 [0,2,0,0,0,0|1,0,1]=4 1153 B8R0.24 CS(=O)(=O)NC(=O)CO 2740a_100000171171_100000210174 [0,2,0,0,0,0|2,0,0]=4 1154 B8R0.24 C[Si](C)(C)CC(=O)CO 1458a_100000210174_100000233785 [0,2,0,0,0,0|1,1,0]=4 1155 B8R0.24 NS(=O)(=O)CC(=O)CO 1458a_100000210174_100000741382 [0,2,0,0,0,0|1,0,1]=4 1156 B8R0.24 O=C(CO)CS(=O)(=O)[O-] 1458a_100000210174_100009817235 [0,2,0,0,0,0|1,0,1]=4 1157 B8R0.34 CC(=O)CC(C)(C)O[13CH3] 7a_100000210262_200025704644 [0,2,0,0,0,0|1,0,1]=4 1158 B8R0.34 CC(C)(CC(=O)O)N[13CH3] 269956a_100000755897_200025704644 [0,2,0,0,0,0|1,0,1]=4 1159 B8R0.34 CCC(C)(O)CC(=O)C 1458a_200011219800_200000210301 [0,2,0,0,0,0|1,0,1]=4 1160 B8R0.34 CCC(C)(O)CC(=O)[13CH3] 1458a_200011219800_200025704644 [0,2,0,0,0,0|1,0,1]=4 1161 B8R0.34 CCS(=O)(=O)CC(=O)C 1458a_100000744335_200000210301 [0,2,0,0,0,0|1,0,1]=4 1162 B8R0.34 CCS(=O)(=O)CC(=O)[13CH3] 1458a_100000744335_200025704644 [0,2,0,0,0,0|1,0,1]=4 1163 B8R0.34 CNC(C)(C)CC(=O)O 269956a_100000755897_200000210301 [0,2,0,0,0,0|1,0,1]=4 1164 B8R0.34 COC(C)(C)CC(=O)C 7a_100000210262_200000210301 [0,2,0,0,0,0|1,0,1]=4 1165 B8R0.18 CC(=O)C(S[13CH3])C(=O)C 62a_100000210371_200025704644 [0,2,0,0,0,0|1,0,0]=3 1166 B8R0.18 CC(=O)C(S[13CH3])C(=O)C 62a_200025704644_100000210371 [0,2,0,0,0,0|1,0,0]=3 1167 B8R0.18 CC(C)[C@@H](N[13CH3])C(=O)O 269956a_100000745019_200025704644 [0,2,0,0,0,0|1,0,1]=4 1168 B8R0.18 CC(O)C(N[13CH3])C(=O)O 269956a_100000185852_200025704644 [0,2,0,0,0,0|0,0,2]=4 1169 B8R0.18 CCC(C(=O)C)C(=O)N 1458a_100000070787_100000750255 [0,2,0,0,0,0|1,0,0]=3 1170 B8R0.18 CN(C)[C@@H](CO)C(=O)O 269956a_100015362447_200000210301 [0,2,0,0,0,0|2,0,0]=4 1171 B8R0.18 CN([13CH3])[C@@H](CO)C(=O)O 269956a_100015362447_200025704644 [0,2,0,0,0,0|2,0,0]=4 1172 B8R0.18 CNC(C(=O)N)C(=O)N 2230a_100000025885_200000210301 [0,2,0,0,0,0|2,0,0]=4 1173 B8R0.18 CNC(C(=O)O)C(C)O 269956a_100000185852_200000210301 [0,2,0,0,0,0|0,0,2]=4 1174 B8R0.18 CN[C@@H](C(=O)O)C(C)C 269956a_100000745019_200000210301 [0,2,0,0,0,0|1,0,1]=4 1175 B8R0.18 CSC(C(=O)C)C(=O)C 62a_100000210371_200000210301 [0,2,0,0,0,0|1,0,0]=3 1176 B8R0.18 CSC(C(=O)C)C(=O)C 62a_200000210301_100000210371 [0,2,0,0,0,0|1,0,0]=3 1177 B8R0.18 [13CH3]NC(C(=O)N)C(=O)N 2230a_100000025885_200025704644 [0,2,0,0,0,0|2,0,0]=4 1178 B8R0.37 C=C(Cl)C(C)(C)C(=O)C 1458a_100000049003_200000210301 [0,2,0,0,0,0|2,0,0]=4 1179 B8R0.37 C=C(Cl)C(C)(C)C(=O)[13CH3] 1458a_100000049003_200025704644 [0,2,0,0,0,0|2,0,0]=4 1180 B8R0.37 CC(=O)C(F)(F)C(=O)N 1458a_100000070787_100009811971 [0,2,0,0,0,0|1,0,0]=3 1181 B6R1.11 CC(=O)C1CC1 1458a_100000210395_200000210301 [1,0,0,1,0,0|1,0,1]=4 1182 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [1,0,0,1,0,0|0,0,1]=3 1183 B6R1.11 [13CH3]C(=O)C1CC1 1458a_100000210395_200025704644 [1,0,0,1,0,0|1,0,1]=4 1184 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [1,0,0,1,0,0|0,0,1]=3 1185 B8R1.23 C=C1CC(C1)C(=O)C 1458a_100000065620_200000210301 [0,0,0,1,0,1|2,0,0]=4 1186 B8R1.23 C=C1CC(C1)C(=O)[13CH3] 1458a_100000065620_200025704644 [0,0,0,1,0,1|2,0,0]=4 1187 B8R1.23 CC(=O)N1CC(C1)O 11a_100000749847_100015343762 [0,0,0,1,0,1|1,0,1]=4 1188 B8R1.23 CC(=O)N1CC(C1)O 240690a_100000749847_100015343762 [0,0,0,1,0,1|1,0,1]=4 1189 B8R1.23 CC(=O)N1CC(C1)O 527a_100000749847_100103153847 [0,0,0,1,0,1|1,0,1]=4 1190 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,0,0,1,0,1|1,0,0]=3 1191 B8R1.23 CC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200000210301 [0,0,0,1,0,1|1,0,1]=4 1192 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,0,0,1,0,1|1,0,0]=3 1193 B8R1.23 [13CH3]C(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200025704644 [0,0,0,1,0,1|1,0,1]=4 1194 B8R1.35 CC(=O)CCC1CO1 1458a_100000070787_100000732470 [0,0,0,1,0,1|1,0,1]=4 1195 B8R1.35 O=C(O)CNC1CC1 269956a_100016091260_100000211595 [0,0,0,1,0,1|1,0,1]=4 1196 B8R1.1 COC1CCC(=O)C1 34a_100012614533_200000210301 [0,1,0,1,0,0|1,0,1]=4 1197 B8R1.1 [13CH3]OC1CCC(=O)C1 34a_100012614533_200025704644 [0,1,0,1,0,0|1,0,1]=4 1198 B8R1.4 CN1CCOC(=O)C1 2230a_100000131268_200000210301 [0,1,0,1,0,0|2,0,0]=4 1199 B8R1.4 [13CH3]N1CCOC(=O)C1 2230a_100000131268_200025704644 [0,1,0,1,0,0|2,0,0]=4 1200 B8R1.31 CC(=O)C1CCC1=O 1458a_100000070787_100009892977 [0,1,0,1,0,0|1,0,0]=3 1201 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [0,1,0,1,0,0|2,0,0]=4 1202 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [0,1,0,1,0,0|2,0,0]=4 1203 B8R1.34 CC(=O)CC1CCO1 1458a_100000070787_100000103362 [0,1,0,1,0,0|1,0,1]=4 1204 B8R1.34 CC(=O)CC1COC1 1458a_100000070787_100010264016 [0,1,0,1,0,0|1,0,1]=4 1205 B8R1.34 CC(=O)CC1COC1 1458a_100000687760_200000210301 [0,1,0,1,0,0|1,0,1]=4 1206 B8R1.34 [13CH3]C(=O)CC1COC1 1458a_100000687760_200025704644 [0,1,0,1,0,0|1,0,1]=4 1207 B8R1.40 CCC(=O)CC1CO1 1458a_100000210414_100011216344 [0,1,0,1,0,0|1,0,1]=4 1208 B8R1.40 CCC(=O)C[C@@H]1CO1 1458a_100000210414_100000745022 [0,1,0,1,0,0|1,0,1]=4 1209 B8R1.40 O=C(CO)CC1CC1 1458a_100000210174_100000742324 [0,1,0,1,0,0|1,0,1]=4 1210 B8R1.40 O=C(CO)CC1CO1 1458a_100000210174_100011216344 [0,1,0,1,0,0|0,0,2]=4 1211 B8R1.40 O=C(CO)CC1CS1 1458a_100000210174_100000031435 [0,1,0,1,0,0|0,1,1]=4 1212 B8R1.40 O=C(CO)C[C@@H]1CO1 1458a_100000210174_100000745022 [0,1,0,1,0,0|0,0,2]=4 1213 B8R1.42 CC(=O)CC1(CO1)C 1458a_100000070787_100000760498 [0,1,0,1,0,0|1,0,1]=4 1214 B8R1.83 COC(=O)C1CN1C 2230a_200009830135_200000210301 [0,1,0,1,0,0|2,0,0]=4 1215 B8R1.83 COC(=O)C1CN1[13CH3] 2230a_200009830135_200025704644 [0,1,0,1,0,0|2,0,0]=4 1216 B8R0.28 C=C(C)CNCC(=O)N 2230a_100000711301_100000748629 [0,0,0,0,0,2|2,0,0]=4 1217 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [0,0,0,0,0,2|1,0,0]=3 1218 B8R0.28 C=C(C)CNNC(=O)C 22a_100000729518_100000070787 [0,0,0,0,0,2|2,0,0]=4 1219 B8R0.28 C=C(C)COCC(=O)C 34a_100000211253_100000748629 [0,0,0,0,0,2|2,0,0]=4 1220 B8R0.28 C=C(C)COCC(=O)N 34a_100000210245_100000187820 [0,0,0,0,0,2|2,0,0]=4 1221 B8R0.28 C=C(C)COCC(=O)[O-] 34a_100000210245_100020667443 [0,0,0,0,0,2|1,0,1]=4 1222 B8R0.28 C=C(C)CSCC(=O)N 62a_100000747473_100000211660 [0,0,0,0,0,2|2,0,0]=4 1223 B8R0.28 C=C(C)CSCC(=O)N 62a_100000748629_100000747473 [0,0,0,0,0,2|2,0,0]=4 1224 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100000748629_100020667443 [0,0,0,0,0,2|1,0,1]=4 1225 B8R0.28 C=C(C)CSCC(=O)[O-] 62a_100020667443_100000211660 [0,0,0,0,0,2|1,0,1]=4 1226 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [0,0,0,0,0,2|1,0,1]=4 1227 B8R0.28 C=C(F)COCC(=O)C 34a_100000211253_100009893438 [0,0,0,0,0,2|2,0,0]=4 1228 B8R0.28 CC(=O)C/C=C/B(O)O 1458a_100000070787_100016262062 [0,0,0,0,0,2|1,0,1]=4 1229 B8R0.28 CC(=O)CCC=C(C)C 1458a_100000070787_100011217483 [0,0,0,0,0,2|2,0,0]=4 1230 B8R0.28 CC(=O)CCC=C(F)F 1458a_100000070787_200009816681 [0,0,0,0,0,2|2,0,0]=4 1231 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [0,0,0,0,0,2|1,0,0]=3 1232 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [0,0,0,0,0,2|1,0,0]=3 1233 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [0,0,0,0,0,2|1,0,1]=4 1234 B8R0.28 CC(=O)CCC[N+](=O)[O-] 1458a_100016109205_200000210301 [0,0,0,0,0,2|1,0,1]=4 1235 B8R0.28 CC(=O)CCN=C(N)N 1458a_100000033030_200000210301 [0,0,0,0,0,2|2,0,0]=4 1236 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [0,0,0,0,0,2|1,0,0]=3 1237 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [0,0,0,0,0,2|1,0,0]=3 1238 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [0,0,0,0,0,2|1,0,0]=3 1239 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [0,0,0,0,0,2|1,0,0]=3 1240 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [0,0,0,0,0,2|1,0,0]=3 1241 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [0,0,0,0,0,2|1,0,0]=3 1242 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [0,0,0,0,0,2|1,0,0]=3 1243 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [0,0,0,0,0,2|1,0,0]=3 1244 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [0,0,0,0,0,2|1,0,0]=3 1245 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [0,0,0,0,0,2|0,0,1]=3 1246 B8R0.28 CC(=O)COCC(C)O 34a_100000211253_100011218427 [0,0,0,0,0,2|1,0,1]=4 1247 B8R0.28 CC(=O)COC[C@@H](C)O 34a_100000211253_100009817552 [0,0,0,0,0,2|1,0,1]=4 1248 B8R0.28 CC(=O)COC[N+](=O)[O-] 34a_100000211253_100000761209 [0,0,0,0,0,2|1,0,1]=4 1249 B8R0.28 CC(=O)NCC=C(C)C 11a_100000718196_100015343762 [0,0,0,0,0,2|2,0,0]=4 1250 B8R0.28 CC(=O)NCC=C(C)C 1626a_100000718196_100015343762 [0,0,0,0,0,2|2,0,0]=4 1251 B8R0.28 CC(=O)NCC=C(C)C 527a_100000718196_100103153847 [0,0,0,0,0,2|2,0,0]=4 1252 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [0,0,0,0,0,2|1,0,0]=3 1253 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [0,0,0,0,0,2|1,0,0]=3 1254 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [0,0,0,0,0,2|1,0,0]=3 1255 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [0,0,0,0,0,2|1,0,0]=3 1256 B8R0.28 CC(=O)NCCC(C)O 240690a_200000755665_100015343762 [0,0,0,0,0,2|1,0,1]=4 1257 B8R0.28 CC(=O)NCCC(C)O 527a_200000755665_100103153847 [0,0,0,0,0,2|1,0,1]=4 1258 B8R0.28 CC(=O)NNCC(C)O 22a_200000730056_100000070787 [0,0,0,0,0,2|1,0,1]=4 1259 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [0,0,0,0,0,2|1,0,0]=3 1260 B8R0.28 CC(C)CNCC(=O)O 269956a_100016091260_100000210760 [0,0,0,0,0,2|1,0,1]=4 1261 B8R0.28 CC(C)NOCC(=O)O 269956a_100000106656_100000210206 [0,0,0,0,0,2|1,0,1]=4 1262 B8R0.28 CC(O)CNCC(=O)O 269956a_100016091260_100011218427 [0,0,0,0,0,2|0,0,2]=4 1263 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [0,0,0,0,0,2|2,0,0]=4 1264 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [0,0,0,0,0,2|2,0,0]=4 1265 B8R0.28 C[C@@H](O)CNCC(=O)O 269956a_100016091260_100009817552 [0,0,0,0,0,2|0,0,2]=4 1266 B8R0.28 NC(=O)CNCC(=O)N 2230a_100000711301_100000747473 [0,0,0,0,0,2|2,0,0]=4 1267 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [0,0,0,0,0,2|1,0,0]=3 1268 B8R0.28 NC(=O)CSCC(=O)N 62a_100000747473_100000747473 [0,0,0,0,0,2|2,0,0]=4 1269 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100000747473_100020667443 [0,0,0,0,0,2|1,0,1]=4 1270 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100020667443_100000747473 [0,0,0,0,0,2|1,0,1]=4 1271 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [0,0,0,0,0,2|2,0,0]=4 1272 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [0,0,0,0,0,2|1,0,0]=3 1273 B8R0.28 O=C([O-])CSCC(=O)[O-] 62a_100020667443_100020667443 [0,0,0,0,0,2|1,0,1]=4 1274 B8R0.28 [13CH3]C(=O)CCC[N+](=O)[O-] 1458a_100016109205_200025704644 [0,0,0,0,0,2|1,0,1]=4 1275 B8R0.28 [13CH3]C(=O)CCN=C(N)N 1458a_100000033030_200025704644 [0,0,0,0,0,2|2,0,0]=4 1276 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [0,0,0,0,0,2|1,0,0]=3 1277 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [0,0,0,0,0,2|1,0,0]=3