0 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.16 CC(=O)C(C)N(C)C 2230a_100102631434_100009814033 [0,0,0,0,0,0|4,0,0]=4 4 B7R0.16 CC(=O)C(C)N(C)C 269982a_100102631434_100009814033 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.16 CC(=O)[C@H](C)N(C)C 1458a_100009822176_200000210301 [0,0,0,0,0,0|4,0,0]=4 8 B7R0.16 CC(C(=O)N)N(C)C 2230a_100102631434_100000702099 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.16 CC(C(=O)N)N(C)C 269982a_100102631434_100000184083 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [0,0,0,0,0,0|3,0,0]=3 11 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.16 C[C@@H](C(=O)[13CH3])N(C)C 1458a_100009822176_200025704644 [0,0,0,0,0,0|4,0,0]=4 14 B6R0.2 C=C(C)CC(=O)C 1458a_100000070787_100000748629 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.2 C=C(F)CC(=O)C 1458a_100000070787_100009893438 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.2 CC(=O)CC(=O)N 1458a_100000070787_100000187820 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.2 CC(=O)CC(=O)N 1458a_100134613110_200000210301 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.2 CC(=O)CC(=O)[O-] 1458a_100000070787_100020667443 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.2 CC(=O)C[N+](=O)[O-] 1458a_100000070787_100000761209 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.2 [13CH3]C(=O)CC(=O)N 1458a_100134613110_200025704644 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 C/C=C(\C)/C(=O)C 1458a_100020587367_200000210301 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.3 C/C=C(\C)/C(=O)[13CH3] 1458a_100020587367_200025704644 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [1,0,0,0,0,0|3,0,0]=4 40 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [1,0,0,0,0,0|3,0,0]=4 44 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [1,0,0,0,0,0|3,0,0]=4 45 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [1,0,0,0,0,0|3,0,0]=4 46 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [1,0,0,0,0,0|3,0,0]=4 47 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [1,0,0,0,0,0|2,0,0]=3 49 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [1,0,0,0,0,0|3,0,0]=4 53 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [1,0,0,0,0,0|3,0,0]=4 55 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [1,0,0,0,0,0|2,0,1]=4 56 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [1,0,0,0,0,0|3,0,0]=4 58 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [1,0,0,0,0,0|3,0,0]=4 60 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [1,0,0,0,0,0|3,0,0]=4 61 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [1,0,0,0,0,0|3,0,0]=4 62 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [1,0,0,0,0,0|3,0,0]=4 63 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [1,0,0,0,0,0|3,0,0]=4 65 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [1,0,0,0,0,0|3,0,0]=4 66 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [1,0,0,0,0,0|3,0,0]=4 67 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [1,0,0,0,0,0|3,0,0]=4 68 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [1,0,0,0,0,0|2,0,0]=3 69 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [1,0,0,0,0,0|2,0,1]=4 70 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [1,0,0,0,0,0|2,0,1]=4 71 B8R0.2 C#CC(=O)C(C)C(=O)C 1458a_100000211873_100000179758 [0,1,0,0,0,0|2,0,0]=3 72 B8R0.2 C#CC(=O)C(C)C(=O)N 1458a_100000211873_100000702099 [0,1,0,0,0,0|2,0,0]=3 73 B8R0.2 C#CC(=O)C(F)C(=O)N 1458a_100000211873_100009813875 [0,1,0,0,0,0|3,0,0]=4 74 B8R0.2 C#CC(=O)C(F)C(=O)[O-] 1458a_100000211873_100020610796 [0,1,0,0,0,0|2,0,1]=4 75 B8R0.2 C=CC(=O)C(C)C(=O)C 1458a_100000185746_100000179758 [0,1,0,0,0,0|2,0,0]=3 76 B8R0.2 C=CC(=O)C(C)C(=O)N 1458a_100000185746_100000702099 [0,1,0,0,0,0|2,0,0]=3 77 B8R0.2 C=CC(=O)C(F)C(=O)N 1458a_100000185746_100009813875 [0,1,0,0,0,0|3,0,0]=4 78 B8R0.2 C=CC(=O)C(F)C(=O)[O-] 1458a_100000185746_100020610796 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.2 CC(=O)C(C)C(=O)CO 1458a_100000210174_100000179758 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.2 CC(C(=O)N)C(=O)CO 1458a_100000210174_100000702099 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.2 CC(C(=O)O)N(C)CF 269956a_100000749554_100015361967 [0,1,0,0,0,0|3,0,0]=4 82 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000070787_100000742827 [0,1,0,0,0,0|2,0,0]=3 83 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000210414_100000179758 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.2 CCC(=O)C(C)C(=O)N 1458a_100000210414_100000702099 [0,1,0,0,0,0|2,0,0]=3 85 B8R0.2 CCC(=O)C(F)C(=O)N 1458a_100000210414_100009813875 [0,1,0,0,0,0|3,0,0]=4 86 B8R0.2 CCC(=O)C(F)C(=O)[O-] 1458a_100000210414_100020610796 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.2 CCN(C)C(C)C(=O)O 269956a_100000749554_100000210202 [0,1,0,0,0,0|3,0,0]=4 88 B8R0.2 CNC(=O)C(C)C(=O)C 1458a_100000070787_100000209862 [0,1,0,0,0,0|2,0,0]=3 89 B8R0.2 CNC(=O)C(F)C(=O)C 1458a_100000070787_100009813575 [0,1,0,0,0,0|3,0,0]=4 90 B8R0.2 COC(=O)C(C)C(=O)C 1458a_100000070787_100000211248 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.2 COC(=O)C(C)C(=O)C 1458a_100012027023_200000210301 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.2 COC(=O)C(C)C(=O)[13CH3] 1458a_100012027023_200025704644 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.2 COC(=O)C(C)N(C)C 2230a_100000725243_200000210301 [0,1,0,0,0,0|3,0,0]=4 94 B8R0.2 COC(=O)C(C)N(C)C 2230a_100102631434_100000211248 [0,1,0,0,0,0|3,0,0]=4 95 B8R0.2 COC(=O)C(C)N(C)C 269982a_100000725243_200000210301 [0,1,0,0,0,0|3,0,0]=4 96 B8R0.2 COC(=O)C(C)N(C)C 269982a_100102631434_100000211248 [0,1,0,0,0,0|3,0,0]=4 97 B8R0.2 COC(=O)C(C)N(C)[13CH3] 2230a_100000725243_200025704644 [0,1,0,0,0,0|3,0,0]=4 98 B8R0.2 COC(=O)C(C)N(C)[13CH3] 269982a_100000725243_200025704644 [0,1,0,0,0,0|3,0,0]=4 99 B8R0.2 NC(=O)C(F)C(=O)CO 1458a_100000210174_100009813875 [0,1,0,0,0,0|2,0,0]=3 100 B8R0.2 O=C([O-])C(F)C(=O)CO 1458a_100000210174_100020610796 [0,1,0,0,0,0|1,0,1]=3 101 B8R0.18 CC(=O)C(S[13CH3])C(=O)C 62a_100000210371_200025704644 [0,1,0,0,0,0|2,0,0]=3 102 B8R0.18 CC(=O)C(S[13CH3])C(=O)C 62a_200025704644_100000210371 [0,1,0,0,0,0|2,0,0]=3 103 B8R0.18 CC(C)[C@@H](N[13CH3])C(=O)O 269956a_100000745019_200025704644 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.18 CC(O)C(N[13CH3])C(=O)O 269956a_100000185852_200025704644 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.18 CCC(C(=O)C)C(=O)N 1458a_100000070787_100000750255 [0,1,0,0,0,0|2,0,0]=3 106 B8R0.18 CN(C)[C@@H](CO)C(=O)O 269956a_100015362447_200000210301 [0,1,0,0,0,0|3,0,0]=4 107 B8R0.18 CN([13CH3])[C@@H](CO)C(=O)O 269956a_100015362447_200025704644 [0,1,0,0,0,0|3,0,0]=4 108 B8R0.18 CNC(C(=O)N)C(=O)N 2230a_100000025885_200000210301 [0,1,0,0,0,0|2,0,0]=3 109 B8R0.18 CNC(C(=O)O)C(C)O 269956a_100000185852_200000210301 [0,1,0,0,0,0|1,0,1]=3 110 B8R0.18 CN[C@@H](C(=O)O)C(C)C 269956a_100000745019_200000210301 [0,1,0,0,0,0|2,0,1]=4 111 B8R0.18 CN[C@H](C(=O)N)[C@@H](C)O 2230a_100000003557_200000210301 [0,1,0,0,0,0|2,0,1]=4 112 B8R0.18 CSC(C(=O)C)C(=O)C 62a_100000210371_200000210301 [0,1,0,0,0,0|2,0,0]=3 113 B8R0.18 CSC(C(=O)C)C(=O)C 62a_200000210301_100000210371 [0,1,0,0,0,0|2,0,0]=3 114 B8R0.18 C[C@@H](O)[C@H](N[13CH3])C(=O)N 2230a_100000003557_200025704644 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.18 [13CH3]NC(C(=O)N)C(=O)N 2230a_100000025885_200025704644 [0,1,0,0,0,0|2,0,0]=3 116 B8R0.37 C=C(Cl)C(C)(C)C(=O)C 1458a_100000049003_200000210301 [0,1,0,0,0,0|3,0,0]=4 117 B8R0.37 C=C(Cl)C(C)(C)C(=O)[13CH3] 1458a_100000049003_200025704644 [0,1,0,0,0,0|3,0,0]=4 118 B8R0.37 CC(=O)C(F)(F)C(=O)N 1458a_100000070787_100009811971 [0,1,0,0,0,0|3,0,0]=4 119 B8R1.31 CC(=O)C1CCC1=O 1458a_100000070787_100009892977 [0,0,0,1,0,0|2,0,0]=3 120 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [0,0,0,1,0,0|3,0,0]=4 121 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [0,0,0,1,0,0|3,0,0]=4 122 B8R0.23 CC(=O)CN(C)C(=O)C 1458a_100000194957_200000210301 [0,0,0,0,0,1|3,0,0]=4 123 B8R0.23 CC(=O)CN(C)C(=O)N 1458a_100000218718_200000210301 [0,0,0,0,0,1|3,0,0]=4 124 B8R0.23 CC(=O)N(C)CC(=O)N 11a_100000739694_100015343762 [0,0,0,0,0,1|3,0,0]=4 125 B8R0.23 CC(=O)N(C)CC(=O)N 527a_100000739694_100103153847 [0,0,0,0,0,1|3,0,0]=4 126 B8R0.23 CC(=O)N(C)CC(=O)[13CH3] 1458a_100000194957_200025704644 [0,0,0,0,0,1|3,0,0]=4 127 B8R0.23 CC(=O)N[C@H](C)C(=O)C 1458a_100011504603_200000210301 [0,0,0,0,0,1|2,0,0]=3 128 B8R0.23 CC(=O)N[C@H](C)C(=O)N 11a_100000119354_100015343762 [0,0,0,0,0,1|2,0,0]=3 129 B8R0.23 CC(=O)N[C@H](C)C(=O)N 240690a_100000119354_100015343762 [0,0,0,0,0,1|2,0,0]=3 130 B8R0.23 CC(=O)N[C@H](C)C(=O)N 527a_100000119354_100103153847 [0,0,0,0,0,1|2,0,0]=3 131 B8R0.23 CC(=O)N[C@H](C)C(=O)[13CH3] 1458a_100011504603_200025704644 [0,0,0,0,0,1|2,0,0]=3 132 B8R0.23 CC(=O)OC(C)C(=O)C 1458a_100000070787_100009818208 [0,0,0,0,0,1|2,0,0]=3 133 B8R0.23 CC(=O)O[C@@H](C)C(=O)C 1458a_100009816467_200000210301 [0,0,0,0,0,1|2,0,0]=3 134 B8R0.23 CC(=O)O[C@@H](C)C(=O)[13CH3] 1458a_100009816467_200025704644 [0,0,0,0,0,1|2,0,0]=3 135 B8R0.23 CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000210206 [0,0,0,0,0,1|2,0,1]=4 136 B8R0.23 CN(CC(=O)[13CH3])C(=O)N 1458a_100000218718_200025704644 [0,0,0,0,0,1|3,0,0]=4 137 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [2,0,0,0,0,0|2,0,0]=4 139 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [2,0,0,0,0,0|2,0,0]=4 140 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [2,0,0,0,0,0|1,0,1]=4 141 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [2,0,0,0,0,0|1,0,1]=4 142 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [2,0,0,0,0,0|1,0,1]=4 144 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [2,0,0,0,0,0|2,0,0]=4 145 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [2,0,0,0,0,0|1,0,1]=4 146 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [2,0,0,0,0,0|1,0,1]=4 147 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [2,0,0,0,0,0|1,0,1]=4 148 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [2,0,0,0,0,0|1,0,1]=4 149 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [2,0,0,0,0,0|2,0,0]=4 150 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [2,0,0,0,0,0|2,0,0]=4 151 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [2,0,0,0,0,0|1,0,0]=3 153 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [2,0,0,0,0,0|1,0,1]=4 154 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [2,0,0,0,0,0|2,0,0]=4 158 B7R0.2 C#CC(=O)CC(=O)N 1458a_100000211873_100000187820 [1,1,0,0,0,0|2,0,0]=4 159 B7R0.2 C#CC(=O)CC(=O)[O-] 1458a_100000211873_100020667443 [1,1,0,0,0,0|1,0,1]=4 160 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [1,1,0,0,0,0|2,0,0]=4 161 B7R0.2 C=C(F)CC(=O)CO 1458a_100000210174_100009893438 [1,1,0,0,0,0|2,0,0]=4 162 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [1,1,0,0,0,0|2,0,0]=4 163 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [1,1,0,0,0,0|1,0,1]=4 165 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [1,1,0,0,0,0|2,0,0]=4 166 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [1,1,0,0,0,0|2,0,0]=4 168 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.2 CNC(=O)CC(=O)C 1458a_100000070787_100000183359 [1,1,0,0,0,0|2,0,0]=4 170 B7R0.2 CNC(=O)CC(=O)N 240690a_100102657272_100134613110 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.2 CNC(=O)CC(=O)N 527a_100102657272_100134613110 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [1,1,0,0,0,0|1,0,0]=3 173 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [1,1,0,0,0,0|1,0,0]=3 175 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [1,1,0,0,0,0|1,0,0]=3 177 B7R0.2 O=C(CO)C[N+](=O)[O-] 1458a_100000210174_100000761209 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [1,1,0,0,0,0|0,0,1]=3 179 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [1,1,0,0,0,0|1,0,1]=4 184 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,1,0,0,0,0|1,0,1]=4 185 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,1,0,0,0,0|1,0,1]=4 187 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [1,1,0,0,0,0|1,0,1]=4 189 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.10 C#CC(C)C(=O)CO 1458a_100000210174_200000035995 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.10 C=CC(C)C(=O)CC 1458a_100011216780_100000210202 [1,1,0,0,0,0|2,0,0]=4 195 B7R0.10 C=CC(C)C(=O)CF 1458a_100011216780_100015361967 [1,1,0,0,0,0|2,0,0]=4 196 B7R0.10 C=CC(C)C(=O)NC 11a_106832991635_100011216780 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.10 C=CC(C)C(=O)NC 1626a_100102657272_100011216780 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.10 C=CC(C)C(=O)NC 240690a_100102657272_100011216780 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.10 C=CC(C)C(=O)NC 527a_100102657272_100011216780 [1,1,0,0,0,0|2,0,0]=4 200 B7R0.10 CC(C#N)C(=O)CO 1458a_100000210174_100000703298 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [1,1,0,0,0,0|1,0,1]=4 202 B7R0.10 CNC(C)C(=O)OC 2230a_106832991635_100000211248 [1,1,0,0,0,0|2,0,0]=4 203 B7R0.10 CNC(C)C(=O)OC 34a_100102657272_100000211248 [1,1,0,0,0,0|2,0,0]=4 204 B7R0.10 CNC(C)C(=O)OC 7a_106832991635_100000211248 [1,1,0,0,0,0|2,0,0]=4 205 B7R0.10 COC(=O)C(C)OC 34a_100011215400_200000210301 [1,1,0,0,0,0|2,0,0]=4 206 B7R0.10 COC(=O)C(C)OC 34a_100138415774_100000211248 [1,1,0,0,0,0|2,0,0]=4 207 B7R0.10 COC(=O)C(C)O[13CH3] 34a_100011215400_200025704644 [1,1,0,0,0,0|2,0,0]=4 208 B7R0.10 COC(=O)C(C)SC 62a_100000211248_200000210301 [1,1,0,0,0,0|2,0,0]=4 209 B7R0.10 COC(=O)C(C)SC 62a_200000210301_100000211248 [1,1,0,0,0,0|2,0,0]=4 210 B7R0.10 COC(=O)C(C)S[13CH3] 62a_100000211248_200025704644 [1,1,0,0,0,0|2,0,0]=4 211 B7R0.10 COC(=O)C(C)S[13CH3] 62a_200025704644_100000211248 [1,1,0,0,0,0|2,0,0]=4 212 B7R0.13 C=CC(C)(C)C(=O)C 1458a_100012027013_200000210301 [1,1,0,0,0,0|2,0,0]=4 213 B7R0.13 C=CC(C)(C)C(=O)[13CH3] 1458a_100012027013_200025704644 [1,1,0,0,0,0|2,0,0]=4 214 B7R0.13 CC(=O)C(C)(C)CO 1458a_100000749806_200000210301 [1,1,0,0,0,0|1,0,1]=4 215 B7R0.13 CC(C)(CO)C(=O)[13CH3] 1458a_100000749806_200025704644 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.15 C=C[C@H](NC)C(=O)O 269956a_100016992060_200000210301 [1,1,0,0,0,0|1,0,0]=3 217 B7R0.15 C=C[C@H](N[13CH3])C(=O)O 269956a_100016992060_200025704644 [1,1,0,0,0,0|1,0,0]=3 218 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [1,1,0,0,0,0|0,0,1]=3 221 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [1,1,0,0,0,0|1,0,1]=4 222 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [1,1,0,0,0,0|1,0,1]=4 223 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [1,1,0,0,0,0|0,0,1]=3 224 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [1,1,0,0,0,0|1,0,1]=4 225 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [1,1,0,0,0,0|1,0,1]=4 226 B9R0.11 CC(=O)NC(C)(C)C(=O)C 1458a_100000750020_200000210301 [0,1,0,0,0,1|2,0,0]=4 227 B9R0.11 CC(=O)NC(C)(C)C(=O)N 11a_100000743658_100015343762 [0,1,0,0,0,1|2,0,0]=4 228 B9R0.11 CC(=O)NC(C)(C)C(=O)N 240690a_100000743658_100015343762 [0,1,0,0,0,1|2,0,0]=4 229 B9R0.11 CC(=O)NC(C)(C)C(=O)N 527a_100000743658_100103153847 [0,1,0,0,0,1|2,0,0]=4 230 B9R0.11 CC(=O)NC(C)(C)C(=O)[13CH3] 1458a_100000750020_200025704644 [0,1,0,0,0,1|2,0,0]=4 231 B9R0.11 CC(=O)OC(C)(C)C(=O)C 1458a_200000137501_200000210301 [0,1,0,0,0,1|2,0,0]=4 232 B9R0.11 CC(=O)OC(C)(C)C(=O)[13CH3] 1458a_200000137501_200025704644 [0,1,0,0,0,1|2,0,0]=4 233 B9R0.23 C#CC(=O)C(C)OC(=O)C 1458a_100000211873_100009818208 [0,1,0,0,0,1|2,0,0]=4 234 B9R0.23 C=CC(=O)C(C)OC(=O)C 1458a_100000185746_100009818208 [0,1,0,0,0,1|2,0,0]=4 235 B9R0.23 CC(=O)N[C@H](C)C(=O)CF 1458a_100011504603_100015361967 [0,1,0,0,0,1|2,0,0]=4 236 B9R0.23 CC(=O)OC(C)C(=O)CO 1458a_100000210174_100009818208 [0,1,0,0,0,1|1,0,0]=3 237 B9R0.23 CC(=O)O[C@@H](C)C(=O)CF 1458a_100009816467_100015361967 [0,1,0,0,0,1|2,0,0]=4 238 B9R0.23 CCC(=O)C(C)OC(=O)C 1458a_100000210414_100009818208 [0,1,0,0,0,1|2,0,0]=4 239 B9R0.23 CCC(=O)[C@@H](C)NC(=O)C 1458a_100011504603_100000210202 [0,1,0,0,0,1|2,0,0]=4 240 B9R0.23 CCC(=O)[C@H](C)OC(=O)C 1458a_100009816467_100000210202 [0,1,0,0,0,1|2,0,0]=4 241 B9R0.23 CN(CC(=O)N)C(=O)CO 527a_100000739694_100000210174 [0,1,0,0,0,1|2,0,0]=4 242 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 11a_100000684985_100015343762 [0,1,0,0,0,1|2,0,0]=4 243 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 11a_106832991635_100011504603 [0,1,0,0,0,1|2,0,0]=4 244 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 1626a_100102657272_100011504603 [0,1,0,0,0,1|2,0,0]=4 245 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 240690a_100000684985_100015343762 [0,1,0,0,0,1|2,0,0]=4 246 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 240690a_100102657272_100011504603 [0,1,0,0,0,1|2,0,0]=4 247 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 527a_100000684985_100103153847 [0,1,0,0,0,1|2,0,0]=4 248 B9R0.23 CNC(=O)[C@@H](C)NC(=O)C 527a_100102657272_100011504603 [0,1,0,0,0,1|2,0,0]=4 249 B9R0.23 CNC(=O)[C@H](C)OC(=O)C 11a_106832991635_100009816467 [0,1,0,0,0,1|2,0,0]=4 250 B9R0.23 CNC(=O)[C@H](C)OC(=O)C 1626a_100102657272_100009816467 [0,1,0,0,0,1|2,0,0]=4 251 B9R0.23 CNC(=O)[C@H](C)OC(=O)C 240690a_100102657272_100009816467 [0,1,0,0,0,1|2,0,0]=4 252 B9R0.23 CNC(=O)[C@H](C)OC(=O)C 527a_100102657272_100009816467 [0,1,0,0,0,1|2,0,0]=4 253 B9R0.23 COC(=O)[C@@H](C)NC(=O)C 188690a_100000687819_100015343762 [0,1,0,0,0,1|1,0,0]=3 254 B9R0.39 CC(=O)NC(CO)C(=O)C 1458a_200011194110_200000210301 [0,1,0,0,0,1|2,0,0]=4 255 B9R0.39 CC(=O)NC(CO)C(=O)[13CH3] 1458a_200011194110_200025704644 [0,1,0,0,0,1|2,0,0]=4 256 B9R0.39 CC(=O)N[C@@H](CO)C(=O)N 240690a_100000729942_100015343762 [0,1,0,0,0,1|2,0,0]=4 257 B9R0.39 CCC(NC(=O)C)C(=O)C 1458a_100000195128_200000210301 [0,1,0,0,0,1|2,0,0]=4 258 B9R0.39 CCC(NC(=O)C)C(=O)N 11a_100000733705_100015343762 [0,1,0,0,0,1|2,0,0]=4 259 B9R0.39 CCC(NC(=O)C)C(=O)N 1626a_100000733705_100015343762 [0,1,0,0,0,1|2,0,0]=4 260 B9R0.39 CCC(NC(=O)C)C(=O)N 240690a_100000733705_100015343762 [0,1,0,0,0,1|2,0,0]=4 261 B9R0.39 CCC(NC(=O)C)C(=O)N 527a_100000733705_100103153847 [0,1,0,0,0,1|2,0,0]=4 262 B9R0.39 CCC(NC(=O)C)C(=O)[13CH3] 1458a_100000195128_200025704644 [0,1,0,0,0,1|2,0,0]=4 263 B9R0.39 CCC(NC(=O)N)C(=O)C 1458a_100000203762_200000210301 [0,1,0,0,0,1|2,0,0]=4 264 B9R0.39 CCC(NC(=O)N)C(=O)[13CH3] 1458a_100000203762_200025704644 [0,1,0,0,0,1|2,0,0]=4 265 B9R0.39 CN[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200000210301 [0,1,0,0,0,1|2,0,0]=4 266 B9R0.39 CN[C@@H](CS(=O)C)C(=O)O 269956a_100009817418_200000210301 [0,1,0,0,0,1|2,0,0]=4 267 B9R0.39 CS(=O)C[C@H](N[13CH3])C(=O)O 269956a_100009817418_200025704644 [0,1,0,0,0,1|2,0,0]=4 268 B9R0.39 [13CH3]N[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200025704644 [0,1,0,0,0,1|2,0,0]=4 269 B9R0.42 C=CC(=O)N[C@H](C)C(=O)N 240690a_100000119354_200121576911 [0,1,0,0,0,1|2,0,0]=4 270 B9R0.42 CCC(=O)NC(C)C(=O)C 1458a_100000194823_200000210301 [0,1,0,0,0,1|2,0,0]=4 271 B9R0.42 CCC(=O)NC(C)C(=O)[13CH3] 1458a_100000194823_200025704644 [0,1,0,0,0,1|2,0,0]=4 272 B9R0.42 CCC(=O)N[C@H](C)C(=O)N 11a_100000119354_100000210414 [0,1,0,0,0,1|2,0,0]=4 273 B9R0.42 CCC(=O)N[C@H](C)C(=O)N 240690a_100000119354_100000210414 [0,1,0,0,0,1|2,0,0]=4 274 B9R0.42 CCC(=O)N[C@H](C)C(=O)N 527a_100000119354_100000210414 [0,1,0,0,0,1|2,0,0]=4 275 B9R0.42 CNC(=O)N[C@H](C)C(=O)N 273464a_100000119354_100102657272 [0,1,0,0,0,1|2,0,0]=4 276 B9R0.42 CNC(=O)N[C@H](C)C(=O)N 273464a_100102657272_100000119354 [0,1,0,0,0,1|2,0,0]=4 277 B9R0.42 CNC(=O)N[C@H](C)C(=O)N 512a_100000119354_100102657272 [0,1,0,0,0,1|2,0,0]=4 278 B9R0.42 CNC(=O)N[C@H](C)C(=O)N 512a_106832991638_100000119354 [0,1,0,0,0,1|2,0,0]=4 279 B9R0.42 COC(=O)CC(C)C(=O)C 1458a_100000037256_200000210301 [0,1,0,0,0,1|1,0,0]=3 280 B9R0.42 COC(=O)CC(C)C(=O)[13CH3] 1458a_100000037256_200025704644 [0,1,0,0,0,1|1,0,0]=3 281 B9R0.42 COC(=O)CN(C)C(=O)C 11a_100000198492_100015343762 [0,1,0,0,0,1|2,0,0]=4 282 B9R0.42 COC(=O)CN(C)C(=O)C 1626a_100000198492_100015343762 [0,1,0,0,0,1|2,0,0]=4 283 B9R0.42 COC(=O)CN(C)C(=O)C 240690a_100000198492_100015343762 [0,1,0,0,0,1|2,0,0]=4 284 B9R0.42 COC(=O)CN(C)C(=O)C 527a_100000198492_100103153847 [0,1,0,0,0,1|2,0,0]=4 285 B9R0.42 COC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009879195 [0,1,0,0,0,1|1,0,1]=4 286 B9R0.42 C[C@@H](NC(=O)CO)C(=O)N 240690a_100000119354_100000210174 [0,1,0,0,0,1|1,0,0]=3 287 B9R0.42 C[C@@H](NC(=O)CO)C(=O)N 527a_100000119354_100000210174 [0,1,0,0,0,1|1,0,0]=3 288 B9R0.42 C[C@H](CO)N[C@@H](C)C(=O)O 269956a_100000743915_100016084084 [0,1,0,0,0,1|1,0,1]=4 289 B9R0.6 C#CCC(=O)C(C)C(=O)C 1458a_100011220946_100000179758 [0,2,0,0,0,0|2,0,0]=4 290 B9R0.6 C#CCC(=O)C(C)C(=O)N 1458a_100011220946_100000702099 [0,2,0,0,0,0|2,0,0]=4 291 B9R0.6 C=CCC(=O)C(C)C(=O)C 1458a_100000210193_100000179758 [0,2,0,0,0,0|2,0,0]=4 292 B9R0.6 C=CCC(=O)C(C)C(=O)N 1458a_100000210193_100000702099 [0,2,0,0,0,0|2,0,0]=4 293 B9R0.6 CC#CC(=O)C(C)C(=O)C 1458a_100000763181_100000179758 [0,2,0,0,0,0|2,0,0]=4 294 B9R0.6 CC#CC(=O)C(C)C(=O)N 1458a_100000763181_100000702099 [0,2,0,0,0,0|2,0,0]=4 295 B9R0.6 CC(=O)C(C)C(=O)C=CBr 1458a_100016273825_100000179758 [0,2,0,0,0,0|2,0,0]=4 296 B9R0.6 CC(=O)C(C)C(=O)C=CCl 1458a_200016279998_100000179758 [0,2,0,0,0,0|2,0,0]=4 297 B9R0.6 CC(=O)C(C)C(=O)C=CI 1458a_100016256311_100000179758 [0,2,0,0,0,0|2,0,0]=4 298 B9R0.6 CC(=O)C(C)C(=O)CC#N 1458a_100051588842_100000179758 [0,2,0,0,0,0|2,0,0]=4 299 B9R0.6 CC(=O)C(C)C(=O)CCO 1458a_100011216618_100000179758 [0,2,0,0,0,0|1,0,0]=3 300 B9R0.6 CC(C(=O)N)C(=O)C=CBr 1458a_100016273825_100000702099 [0,2,0,0,0,0|2,0,0]=4 301 B9R0.6 CC(C(=O)N)C(=O)C=CCl 1458a_200016279998_100000702099 [0,2,0,0,0,0|2,0,0]=4 302 B9R0.6 CC(C(=O)N)C(=O)C=CI 1458a_100016256311_100000702099 [0,2,0,0,0,0|2,0,0]=4 303 B9R0.6 CC(C(=O)N)C(=O)CC#N 1458a_100051588842_100000702099 [0,2,0,0,0,0|2,0,0]=4 304 B9R0.6 CC(C(=O)N)C(=O)CCO 1458a_100011216618_100000702099 [0,2,0,0,0,0|1,0,0]=3 305 B9R0.6 CC(C(=O)O)N(C)CC=O 269956a_100000749554_200015260668 [0,2,0,0,0,0|2,0,0]=4 306 B9R0.6 CC(C(=O)O)N(C)CCO 269956a_100000749554_100000211926 [0,2,0,0,0,0|2,0,0]=4 307 B9R0.6 CC(C(=O)O)N(C)CCO 269956a_100011300695_200000210301 [0,2,0,0,0,0|2,0,0]=4 308 B9R0.6 CC(C(=O)O)N([13CH3])CCO 269956a_100011300695_200025704644 [0,2,0,0,0,0|2,0,0]=4 309 B9R0.6 CC=CC(=O)C(C)C(=O)C 1458a_100000210699_100000179758 [0,2,0,0,0,0|2,0,0]=4 310 B9R0.6 CC=CC(=O)C(C)C(=O)N 1458a_100000210699_100000702099 [0,2,0,0,0,0|2,0,0]=4 311 B9R0.6 CCCC(=O)C(C)C(=O)C 1458a_100000211992_100000179758 [0,2,0,0,0,0|2,0,0]=4 312 B9R0.6 CCCC(=O)C(C)C(=O)N 1458a_100000211992_100000702099 [0,2,0,0,0,0|2,0,0]=4 313 B9R0.6 CCNC(=O)C(C)C(=O)C 1458a_100000070787_100000230173 [0,2,0,0,0,0|2,0,0]=4 314 B9R0.6 CCOC(=O)C(C)C(=O)C 1458a_100000070787_100011216346 [0,2,0,0,0,0|1,0,0]=3 315 B9R0.6 CCOC(=O)C(C)C(=O)C 1458a_100132301724_200000210301 [0,2,0,0,0,0|1,0,0]=3 316 B9R0.6 CCOC(=O)C(C)C(=O)[13CH3] 1458a_100132301724_200025704644 [0,2,0,0,0,0|1,0,0]=3 317 B9R0.6 CCOC(=O)C(F)C(=O)C 1458a_100000070787_100000760018 [0,2,0,0,0,0|2,0,0]=4 318 B9R0.6 COCC(=O)C(C)C(=O)C 1458a_100000210968_100000179758 [0,2,0,0,0,0|1,0,0]=3 319 B9R0.6 COCC(=O)C(C)C(=O)N 1458a_100000210968_100000702099 [0,2,0,0,0,0|1,0,0]=3 320 B9R0.6 COCC(=O)C(F)C(=O)N 1458a_100000210968_100009813875 [0,2,0,0,0,0|2,0,0]=4 321 B9R0.6 COCC(=O)C(F)C(=O)[O-] 1458a_100000210968_100020610796 [0,2,0,0,0,0|1,0,1]=4 322 B9R0.6 COCN(C)C(C)C(=O)O 269956a_100000749554_100000766300 [0,2,0,0,0,0|2,0,0]=4 323 B9R0.6 CSCC(=O)C(C)C(=O)C 1458a_100000184570_100000179758 [0,2,0,0,0,0|1,1,0]=4 324 B9R0.6 CSCC(=O)C(C)C(=O)N 1458a_100000184570_100000702099 [0,2,0,0,0,0|1,1,0]=4 325 B9R0.6 NC(=O)C(F)C(=O)CCO 1458a_100011216618_100009813875 [0,2,0,0,0,0|2,0,0]=4 326 B9R0.6 O=C([O-])C(F)C(=O)CCO 1458a_100011216618_100020610796 [0,2,0,0,0,0|1,0,1]=4 327 B9R0.27 C#CC(=O)C(C)C(=O)CC 1458a_100000211873_100000742827 [0,2,0,0,0,0|2,0,0]=4 328 B9R0.27 C#CC(=O)C(C)C(=O)NC 1458a_100000211873_100000209862 [0,2,0,0,0,0|2,0,0]=4 329 B9R0.27 C#CC(=O)C(C)C(=O)OC 1458a_100000211873_100000211248 [0,2,0,0,0,0|1,0,0]=3 330 B9R0.27 C=CC(=O)C(C)C(=O)CC 1458a_100000185746_100000742827 [0,2,0,0,0,0|2,0,0]=4 331 B9R0.27 C=CC(=O)C(C)C(=O)NC 1458a_100000185746_100000209862 [0,2,0,0,0,0|2,0,0]=4 332 B9R0.27 C=CC(=O)C(C)C(=O)OC 1458a_100000185746_100000211248 [0,2,0,0,0,0|1,0,0]=3 333 B9R0.27 CCC(=O)C(C)C(=O)CC 1458a_100000210414_100000742827 [0,2,0,0,0,0|2,0,0]=4 334 B9R0.27 CCC(=O)C(C)C(=O)CO 1458a_100000210174_100000742827 [0,2,0,0,0,0|1,0,0]=3 335 B9R0.27 CCC(=O)C(C)C(=O)NC 1458a_100000210414_100000209862 [0,2,0,0,0,0|2,0,0]=4 336 B9R0.27 CCC(=O)C(C)C(=O)OC 1458a_100000210414_100000211248 [0,2,0,0,0,0|1,0,0]=3 337 B9R0.27 CCC(=O)C(C)C(=O)OC 1458a_100012027023_100000210202 [0,2,0,0,0,0|1,0,0]=3 338 B9R0.27 CNC(=O)C(C)C(=O)CO 1458a_100000210174_100000209862 [0,2,0,0,0,0|1,0,0]=3 339 B9R0.27 CNC(=O)C(C)C(=O)OC 11a_106832991635_100012027023 [0,2,0,0,0,0|1,0,0]=3 340 B9R0.27 CNC(=O)C(C)C(=O)OC 1626a_100102657272_100012027023 [0,2,0,0,0,0|1,0,0]=3 341 B9R0.27 CNC(=O)C(C)C(=O)OC 240690a_100102657272_100012027023 [0,2,0,0,0,0|1,0,0]=3 342 B9R0.27 CNC(=O)C(C)C(=O)OC 527a_100102657272_100012027023 [0,2,0,0,0,0|1,0,0]=3 343 B9R0.27 CNC(=O)C(F)C(=O)CO 1458a_100000210174_100009813575 [0,2,0,0,0,0|2,0,0]=4 344 B9R0.27 COC(=O)C(C)C(=O)CF 1458a_100012027023_100015361967 [0,2,0,0,0,0|1,0,0]=3 345 B9R0.27 COC(=O)C(C)C(=O)CO 1458a_100000210174_100000211248 [0,2,0,0,0,0|0,0,0]=2 346 B9R0.28 COC(=O)C(C)(C)C(=O)C 1458a_100012000394_200000210301 [0,2,0,0,0,0|1,0,0]=3 347 B9R0.28 COC(=O)C(C)(C)C(=O)[13CH3] 1458a_100012000394_200025704644 [0,2,0,0,0,0|1,0,0]=3 348 B9R0.28 NC(=O)C(F)(F)C(=O)CO 1458a_100000210174_100009811971 [0,2,0,0,0,0|2,0,0]=4 349 B9R0.29 C#CC(=O)C(CC)C(=O)N 1458a_100000211873_100000750255 [0,2,0,0,0,0|2,0,0]=4 350 B9R0.29 C=CC(=O)C(CC)C(=O)N 1458a_100000185746_100000750255 [0,2,0,0,0,0|2,0,0]=4 351 B9R0.29 CCC(=O)C(CC)C(=O)N 1458a_100000210414_100000750255 [0,2,0,0,0,0|2,0,0]=4 352 B9R0.29 CCC(C(=O)C)C(=O)OC 1458a_100000070787_100000235869 [0,2,0,0,0,0|1,0,0]=3 353 B9R0.29 CCC(C(=O)N)C(=O)CO 1458a_100000210174_100000750255 [0,2,0,0,0,0|1,0,0]=3 354 B9R0.29 CNC(=O)C(NC)C(=O)C 7a_106832991635_100000210987 [0,2,0,0,0,0|2,0,0]=4 355 B9R0.29 CNC(=O)C(SC)C(=O)C 62a_100000210987_200000210301 [0,2,0,0,0,0|2,0,0]=4 356 B9R0.29 CNC(=O)C(SC)C(=O)C 62a_200000210301_100000210987 [0,2,0,0,0,0|2,0,0]=4 357 B9R0.29 CNC(=O)C(S[13CH3])C(=O)C 62a_100000210987_200025704644 [0,2,0,0,0,0|2,0,0]=4 358 B9R0.29 CNC(=O)C(S[13CH3])C(=O)C 62a_200025704644_100000210987 [0,2,0,0,0,0|2,0,0]=4 359 B9R0.29 CN[C@H](C(=O)O)[C@@H](C)OC 269956a_100015335849_200000210301 [0,2,0,0,0,0|1,0,1]=4 360 B9R0.29 COC(=O)C(CO)C(=O)C 1458a_100000070787_100012276630 [0,2,0,0,0,0|1,0,0]=3 361 B9R0.29 COC(=O)C(SC)C(=O)C 62a_100011215331_200000210301 [0,2,0,0,0,0|1,0,0]=3 362 B9R0.29 COC(=O)C(SC)C(=O)C 62a_200000210301_100011215331 [0,2,0,0,0,0|1,0,0]=3 363 B9R0.29 COC(=O)C(S[13CH3])C(=O)C 62a_100011215331_200025704644 [0,2,0,0,0,0|1,0,0]=3 364 B9R0.29 COC(=O)C(S[13CH3])C(=O)C 62a_200025704644_100011215331 [0,2,0,0,0,0|1,0,0]=3 365 B9R0.29 CO[C@H](C)[C@H](N[13CH3])C(=O)O 269956a_100015335849_200025704644 [0,2,0,0,0,0|1,0,1]=4 366 B9R0.33 CC(=O)C(SCF)C(=O)C 62a_100000210371_100015361967 [0,2,0,0,0,0|2,0,0]=4 367 B9R0.33 CC(=O)C(SCF)C(=O)C 62a_100015361967_100000210371 [0,2,0,0,0,0|2,0,0]=4 368 B9R0.33 CC(O)C(NCF)C(=O)O 269956a_100000185852_100015361967 [0,2,0,0,0,0|1,0,1]=4 369 B9R0.33 CCNC(C(=O)N)C(=O)N 2230a_100000025885_100000210202 [0,2,0,0,0,0|2,0,0]=4 370 B9R0.33 CCNC(C(=O)O)C(C)O 269956a_100000185852_100000210202 [0,2,0,0,0,0|1,0,1]=4 371 B9R0.33 CCSC(C(=O)C)C(=O)C 62a_100000210202_100000210371 [0,2,0,0,0,0|2,0,0]=4 372 B9R0.33 CCSC(C(=O)C)C(=O)C 62a_100000210371_100000210202 [0,2,0,0,0,0|2,0,0]=4 373 B9R0.54 CC(=O)C(C(=O)N)C(C)C 1458a_100000070787_100000230017 [0,2,0,0,0,0|2,0,0]=4 374 B9R0.72 CC(C)(O)[C@@H](N[13CH3])C(=O)O 269956a_100015421311_200025704644 [0,2,0,0,0,0|1,0,1]=4 375 B9R0.72 CN[C@@H](C(=O)O)C(C)(C)O 269956a_100015421311_200000210301 [0,2,0,0,0,0|1,0,1]=4 376 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [1,0,0,1,0,0|1,0,1]=4 377 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [1,0,0,1,0,0|1,0,1]=4 378 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [1,0,0,1,0,0|1,0,1]=4 379 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [0,0,0,1,0,1|2,0,0]=4 380 B9R1.35 CC(=O)C1CNC(=O)C1 1458a_100000747279_200000210301 [0,0,0,1,0,1|2,0,0]=4 381 B9R1.35 CC(=O)C1CNC(=O)N1 1458a_100000033324_200000210301 [0,0,0,1,0,1|2,0,0]=4 382 B9R1.35 CC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200000210301 [0,0,0,1,0,1|2,0,0]=4 383 B9R1.35 CC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200000210301 [0,0,0,1,0,1|1,1,0]=4 384 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [0,0,0,1,0,1|2,0,0]=4 385 B9R1.35 [13CH3]C(=O)C1CNC(=O)C1 1458a_100000747279_200025704644 [0,0,0,1,0,1|2,0,0]=4 386 B9R1.35 [13CH3]C(=O)C1CNC(=O)N1 1458a_100000033324_200025704644 [0,0,0,1,0,1|2,0,0]=4 387 B9R1.35 [13CH3]C(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200025704644 [0,0,0,1,0,1|2,0,0]=4 388 B9R1.35 [13CH3]C(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200025704644 [0,0,0,1,0,1|1,1,0]=4 389 B9R1.41 CC(=O)C1CCCC1=O 1458a_100000070787_100000211823 [0,1,0,1,0,0|2,0,0]=4 390 B9R1.41 CC(=O)C1CCOC1=O 1458a_100000070787_100000211211 [0,1,0,1,0,0|1,0,0]=3 391 B9R1.81 C#CC(=O)C1CCC1=O 1458a_100000211873_100009892977 [0,1,0,1,0,0|2,0,0]=4 392 B9R1.81 C=CC(=O)C1CCC1=O 1458a_100000185746_100009892977 [0,1,0,1,0,0|2,0,0]=4 393 B9R1.81 CCC(=O)C1CCC1=O 1458a_100000210414_100009892977 [0,1,0,1,0,0|2,0,0]=4 394 B9R1.81 O=C(CO)C1CCC1=O 1458a_100000210174_100009892977 [0,1,0,1,0,0|1,0,0]=3 395 B9R1.27 CNC1C(=O)CCC1=O 2230a_106832991635_100009820769 [0,1,0,1,0,0|2,0,0]=4 396 B9R1.27 CNC1C(=O)CCC1=O 7a_106832991635_100009820769 [0,1,0,1,0,0|2,0,0]=4 397 B9R1.27 CNC1C(=O)COC1=O 34a_100102657272_100000032967 [0,1,0,1,0,0|1,0,0]=3 398 B9R1.27 COC1C(=O)COC1=O 34a_100138415774_100000032967 [0,1,0,1,0,0|1,0,0]=3 399 B9R1.27 CSC1C(=O)CCC1=O 62a_100009820769_200000210301 [0,1,0,1,0,0|2,0,0]=4 400 B9R1.27 CSC1C(=O)CCC1=O 62a_200000210301_100009820769 [0,1,0,1,0,0|2,0,0]=4 401 B9R1.27 CSC1C(=O)COC1=O 62a_200000210301_100000032967 [0,1,0,1,0,0|1,0,0]=3 402 B9R1.27 [13CH3]SC1C(=O)CCC1=O 62a_100009820769_200025704644 [0,1,0,1,0,0|2,0,0]=4 403 B9R1.27 [13CH3]SC1C(=O)CCC1=O 62a_200025704644_100009820769 [0,1,0,1,0,0|2,0,0]=4 404 B9R1.27 [13CH3]SC1C(=O)COC1=O 62a_200025704644_100000032967 [0,1,0,1,0,0|1,0,0]=3 405 B9R1.168 CC(=O)C1(CC1)C(=O)C 1458a_100000070787_100000086384 [0,1,0,1,0,0|2,0,0]=4 406 B9R1.168 CC(=O)C1(CC1)C(=O)N 1458a_100000070787_100010760883 [0,1,0,1,0,0|2,0,0]=4 407 B9R1.168 CC(=O)C1(CC1)C(=O)N 1458a_100000751805_200000210301 [0,1,0,1,0,0|2,0,0]=4 408 B9R1.168 [13CH3]C(=O)C1(CC1)C(=O)N 1458a_100000751805_200025704644 [0,1,0,1,0,0|2,0,0]=4 409 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [1,0,0,0,0,1|2,0,0]=4 410 B7R0.6 CC(=O)CNC(=O)C 1458a_100000194580_200000210301 [1,0,0,0,0,1|2,0,0]=4 411 B7R0.6 CC(=O)CNC(=O)N 1458a_100000184981_200000210301 [1,0,0,0,0,1|2,0,0]=4 412 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [1,0,0,0,0,1|2,0,0]=4 413 B7R0.6 CC(=O)CSC(=O)C 1458a_100000049016_200000210301 [1,0,0,0,0,1|2,0,0]=4 414 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [1,0,0,0,0,1|2,0,0]=4 415 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [1,0,0,0,0,1|2,0,0]=4 416 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [1,0,0,0,0,1|2,0,0]=4 417 B7R0.6 CC(=O)NCC(=O)[13CH3] 1458a_100000194580_200025704644 [1,0,0,0,0,1|2,0,0]=4 418 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [1,0,0,0,0,1|2,0,0]=4 419 B7R0.6 CC(=O)SCC(=O)[13CH3] 1458a_100000049016_200025704644 [1,0,0,0,0,1|2,0,0]=4 420 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [1,0,0,0,0,1|2,0,0]=4 421 B7R0.6 [13CH3]C(=O)CNC(=O)N 1458a_100000184981_200025704644 [1,0,0,0,0,1|2,0,0]=4 422 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,0,0,0,0,2|2,0,0]=4 423 B9R0.7 C=C(F)CN[C@@H](C)C(=O)O 269956a_100000743915_100000042424 [0,0,0,0,0,2|2,0,0]=4 424 B9R0.7 CC(=O)C(C)NCC(=O)N 2230a_100000711301_100009814033 [0,0,0,0,0,2|2,0,0]=4 425 B9R0.7 CC(=O)C(C)NCC(=O)O 269956a_100016091260_100009814033 [0,0,0,0,0,2|1,0,0]=3 426 B9R0.7 CC(=O)C(C)OCC(=O)N 34a_100000212229_100000187820 [0,0,0,0,0,2|2,0,0]=4 427 B9R0.7 CC(=O)C(C)OCC(=O)[O-] 34a_100000212229_100020667443 [0,0,0,0,0,2|1,0,1]=4 428 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100000747473_100009814033 [0,0,0,0,0,2|2,0,0]=4 429 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100009814033_100000747473 [0,0,0,0,0,2|2,0,0]=4 430 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100009814033_100020667443 [0,0,0,0,0,2|1,0,1]=4 431 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100009814033 [0,0,0,0,0,2|1,0,1]=4 432 B9R0.7 CC(=O)COC(C)C(=O)N 34a_100000211253_100000702099 [0,0,0,0,0,2|2,0,0]=4 433 B9R0.7 CC(=O)SC[C@@H](C)C(=O)C 1458a_200015407212_200000210301 [0,0,0,0,0,2|2,0,0]=4 434 B9R0.7 CC(=O)SC[C@@H](C)C(=O)[13CH3] 1458a_200015407212_200025704644 [0,0,0,0,0,2|2,0,0]=4 435 B9R0.7 CC(NCC(=O)N)C(=O)N 2230a_100000711301_100000702099 [0,0,0,0,0,2|2,0,0]=4 436 B9R0.7 CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011218427 [0,0,0,0,0,2|1,0,1]=4 437 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000702099_100000747473 [0,0,0,0,0,2|2,0,0]=4 438 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000747473_100000702099 [0,0,0,0,0,2|2,0,0]=4 439 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100000702099_100020667443 [0,0,0,0,0,2|1,0,1]=4 440 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100020667443_100000702099 [0,0,0,0,0,2|1,0,1]=4 441 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 2230a_100000119354_100000747473 [0,0,0,0,0,2|2,0,0]=4 442 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 34a_100000119354_100000187820 [0,0,0,0,0,2|2,0,0]=4 443 B9R0.7 C[C@@H](NCC(=O)[O-])C(=O)N 34a_100000119354_100020667443 [0,0,0,0,0,2|1,0,1]=4 444 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 34a_100000731257_100000187820 [0,0,0,0,0,2|2,0,0]=4 445 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 7a_100000731257_100000187820 [0,0,0,0,0,2|2,0,0]=4 446 B9R0.7 C[C@@H](OCC(=O)[O-])C(=O)N 34a_100000731257_100020667443 [0,0,0,0,0,2|1,0,1]=4 447 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,0,0,0,0,2|1,0,0]=3 448 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,0,0,0,0,2|0,0,1]=3 449 B9R0.7 C[C@H](NC[C@@H](C)O)C(=O)O 269956a_100000743915_100009817552 [0,0,0,0,0,2|1,0,1]=4 450 B9R0.7 C[C@H](NC[N+](=O)[O-])C(=O)O 269956a_100000743915_100000761209 [0,0,0,0,0,2|1,0,1]=4 451 B9R0.7 C[C@H](OCC(=O)N)C(=O)[O-] 7a_217856618621_100000187820 [0,0,0,0,0,2|1,0,1]=4 452 B9R0.53 CN(CC(=O)N)CC(=O)O 269956a_100000746989_100000187820 [0,0,0,0,0,2|2,0,0]=4 453 B9R0.53 CN(CC(=O)[O-])CC(=O)O 269956a_100000746989_100020667443 [0,0,0,0,0,2|1,0,1]=4