0 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.7 CC(=O)C(C)COC(C)C 34a_100000032740_100000210206 [0,0,0,0,0,0|3,0,1]=4 2 B9R0.7 CC(=O)C(C)COC(C)C 7a_100000032740_100000210206 [0,0,0,0,0,0|3,0,1]=4 3 B9R0.7 CC(=O)CCN(C)C(=O)C 1458a_100011216537_200000210301 [0,0,0,0,0,0|4,0,0]=4 4 B9R0.7 CC(=O)COC(C)C(=O)N 34a_100000211253_100000702099 [0,0,0,0,0,0|4,0,0]=4 5 B9R0.7 CC(=O)COC(F)C(=O)N 34a_100000211253_100009813875 [0,0,0,0,0,0|4,0,0]=4 6 B9R0.7 CC(=O)COC(F)C(=O)[O-] 34a_100000211253_100020610796 [0,0,0,0,0,0|3,0,1]=4 7 B9R0.7 CC(=O)N(C)CCC(=O)[13CH3] 1458a_100011216537_200025704644 [0,0,0,0,0,0|4,0,0]=4 8 B9R0.7 CC(=O)OCC(C)N(C)C 270004a_100102631434_100000000629 [0,0,0,0,0,0|4,0,0]=4 9 B9R0.7 CC(=O)SC[C@@H](C)C(=O)C 1458a_200015407212_200000210301 [0,0,0,0,0,0|2,1,0]=3 10 B9R0.7 CC(=O)SC[C@@H](C)C(=O)[13CH3] 1458a_200015407212_200025704644 [0,0,0,0,0,0|2,1,0]=3 11 B9R0.7 CC(C)NCC(C)C(=O)O 269956a_100000749485_100000210206 [0,0,0,0,0,0|3,0,1]=4 12 B9R0.7 CC(C)NCC(F)C(=O)O 269956a_100000084737_100000210206 [0,0,0,0,0,0|3,0,1]=4 13 B9R0.7 CC(C)OC[C@H](N)C(=O)N 34a_100000729942_100000210206 [0,0,0,0,0,0|2,0,1]=3 14 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,0,0,0,0,0|4,0,0]=4 15 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,0,0,0,0,0|4,0,0]=4 16 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.8 CCNCC(F)C(=O)O 269956a_100000084737_100000210202 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.8 CCOCC(C)C(=O)C 34a_100000032740_100000210202 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.8 CCOCC(C)C(=O)C 7a_100000032740_100000210202 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.8 CCOC[C@H](N)C(=O)N 34a_100000729942_100000210202 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [1,0,0,0,0,0|3,0,0]=4 22 B8R0.8 NC(=O)[C@@H](N)COCF 34a_100000729942_100015361967 [1,0,0,0,0,0|2,0,1]=4 23 B8R0.9 C=C[C@H](N)COC(C)C 34a_100016989147_100000210206 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.9 CC(=O)NCC(C)CO 240690a_100000744482_100015343762 [1,0,0,0,0,0|2,0,1]=4 25 B8R0.9 CC(=O)NCC(C)CO 527a_100000744482_100103153847 [1,0,0,0,0,0|2,0,1]=4 26 B8R0.9 CC(=O)NC[C@@H](F)CO 240690a_100015665980_100015343762 [1,0,0,0,0,0|2,0,1]=4 27 B8R0.9 CC(=O)NC[C@@H](F)CO 527a_100015665980_100103153847 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.9 CC(=O)NC[C@H](O)CO 240690a_100020644852_100015343762 [1,0,0,0,0,0|2,0,1]=4 29 B8R0.9 CC(=O)NC[C@H](O)CO 527a_100020644852_100103153847 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.9 CNC(C)COC(=O)C 270004a_106832991635_100000000629 [1,0,0,0,0,0|3,0,0]=4 31 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [1,0,0,0,0,0|3,0,0]=4 32 B8R0.28 CC(=O)CCC=C(C)C 1458a_100000070787_100011217483 [1,0,0,0,0,0|3,0,0]=4 33 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [1,0,0,0,0,0|2,0,0]=3 34 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [1,0,0,0,0,0|2,0,0]=3 35 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [1,0,0,0,0,0|2,0,1]=4 36 B8R0.28 CC(=O)CCC[N+](=O)[O-] 1458a_100016109205_200000210301 [1,0,0,0,0,0|2,0,1]=4 37 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [1,0,0,0,0,0|2,0,0]=3 38 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [1,0,0,0,0,0|2,0,0]=3 39 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [1,0,0,0,0,0|3,0,0]=4 40 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [1,0,0,0,0,0|3,0,0]=4 41 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [1,0,0,0,0,0|1,0,0]=2 42 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [1,0,0,0,0,0|2,0,0]=3 43 B8R0.28 CC(=O)CCOC(C)C 1458a_100000070787_100000211751 [1,0,0,0,0,0|2,0,1]=4 44 B8R0.28 CC(=O)CCOC(C)C 34a_100000759926_100000210206 [1,0,0,0,0,0|2,0,1]=4 45 B8R0.28 CC(=O)CCOC(C)C 7a_100000759926_100000210206 [1,0,0,0,0,0|2,0,1]=4 46 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [1,0,0,0,0,0|1,1,0]=3 47 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [1,0,0,0,0,0|3,0,0]=4 48 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [1,0,0,0,0,0|3,0,0]=4 49 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [1,0,0,0,0,0|2,0,1]=4 50 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [1,0,0,0,0,0|2,0,0]=3 51 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [1,0,0,0,0,0|2,0,0]=3 52 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [1,0,0,0,0,0|2,0,0]=3 53 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [1,0,0,0,0,0|2,0,0]=3 54 B8R0.28 CC(=O)NCCC(C)O 240690a_200000755665_100015343762 [1,0,0,0,0,0|2,0,1]=4 55 B8R0.28 CC(=O)NCCC(C)O 527a_200000755665_100103153847 [1,0,0,0,0,0|2,0,1]=4 56 B8R0.28 CC(=O)OCCN(C)C 269982a_100102631434_100009814007 [1,0,0,0,0,0|3,0,0]=4 57 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [1,0,0,0,0,0|1,1,0]=3 58 B8R0.28 CC(C)OCCC(=O)N 34a_100000212225_100000731001 [1,0,0,0,0,0|2,0,1]=4 59 B8R0.28 CC(C)OCCC(=O)N 34a_100000757172_100000210206 [1,0,0,0,0,0|2,0,1]=4 60 B8R0.28 CC(C)OCCC(=O)N 7a_100000757172_100000210206 [1,0,0,0,0,0|2,0,1]=4 61 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [1,0,0,0,0,0|3,0,0]=4 62 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [1,0,0,0,0,0|3,0,0]=4 63 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [1,0,0,0,0,0|3,0,0]=4 64 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [1,0,0,0,0,0|3,0,0]=4 65 B8R0.28 [13CH3]C(=O)CCC[N+](=O)[O-] 1458a_100016109205_200025704644 [1,0,0,0,0,0|2,0,1]=4 66 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [1,0,0,0,0,0|3,0,0]=4 67 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [1,0,0,0,0,0|3,0,0]=4 68 B10R0.13 CC(C)O[C@H](C)[C@H](N)C(=O)N 34a_100000003557_100000210206 [0,1,0,0,0,0|2,0,1]=4 69 B10R0.43 CC(=O)NCC(C)(C)C(=O)N 11a_100000740840_100015343762 [0,1,0,0,0,0|3,0,0]=4 70 B10R0.43 CC(=O)NCC(C)(C)C(=O)N 1626a_100000740840_100015343762 [0,1,0,0,0,0|3,0,0]=4 71 B10R0.43 CC(=O)NCC(C)(C)C(=O)N 240690a_100000740840_100015343762 [0,1,0,0,0,0|3,0,0]=4 72 B10R0.43 CC(=O)NCC(C)(C)C(=O)N 527a_100000740840_100103153847 [0,1,0,0,0,0|3,0,0]=4 73 B10R0.57 CC(=O)SC[C@@H](C)C(=O)CF 1458a_200015407212_100015361967 [0,1,0,0,0,0|2,1,0]=4 74 B10R0.57 CC(C)OCC(N)C(=O)NN 34a_100016989258_100000210206 [0,1,0,0,0,0|2,0,1]=4 75 B10R0.57 CCC(=O)[C@H](C)CSC(=O)C 1458a_200015407212_100000210202 [0,1,0,0,0,0|2,1,0]=4 76 B10R0.57 CNC(=O)C(C)CNC(=O)C 11a_100015187722_100015343762 [0,1,0,0,0,0|3,0,0]=4 77 B10R0.57 CNC(=O)C(C)CNC(=O)C 240690a_100015187722_100015343762 [0,1,0,0,0,0|3,0,0]=4 78 B10R0.57 CNC(=O)C(C)CNC(=O)C 527a_100015187722_100103153847 [0,1,0,0,0,0|3,0,0]=4 79 B10R0.57 CNC(=O)[C@H](C)CSC(=O)C 11a_106832991635_200015407212 [0,1,0,0,0,0|2,1,0]=4 80 B10R0.57 CNC(=O)[C@H](C)CSC(=O)C 1626a_100102657272_200015407212 [0,1,0,0,0,0|2,1,0]=4 81 B10R0.57 CNC(=O)[C@H](C)CSC(=O)C 240690a_100102657272_200015407212 [0,1,0,0,0,0|2,1,0]=4 82 B10R0.57 CNC(=O)[C@H](C)CSC(=O)C 527a_100102657272_200015407212 [0,1,0,0,0,0|2,1,0]=4 83 B10R0.57 COC(=O)C(C)CCC(=O)C 1458a_100000070787_100000034942 [0,1,0,0,0,0|2,0,0]=3 84 B10R0.57 COC(=O)C(C)COC(C)C 34a_100000212225_100000698445 [0,1,0,0,0,0|2,0,1]=4 85 B10R0.57 COC(=O)C(C)COC(C)C 34a_100000749362_100000210206 [0,1,0,0,0,0|2,0,1]=4 86 B10R0.57 COC(=O)C(C)COC(C)C 7a_100000749362_100000210206 [0,1,0,0,0,0|2,0,1]=4 87 B10R0.57 COC(=O)C(C)OCC(=O)C 34a_100000211253_100000211248 [0,1,0,0,0,0|3,0,0]=4 88 B10R0.57 COC(=O)C(F)COC(C)C 34a_200009849844_100000210206 [0,1,0,0,0,0|2,0,1]=4 89 B10R0.57 COC(=O)C(O)CNC(=O)C 188690a_100000695228_100015343762 [0,1,0,0,0,0|2,0,0]=3 90 B10R0.57 COC(=O)[C@H](N)COC(C)C 34a_100000003586_100000210206 [0,1,0,0,0,0|1,0,1]=3 91 B10R0.82 C#CC(C)OC[C@H](N)C(=O)N 34a_100000729942_200000035995 [0,1,0,0,0,0|2,0,1]=4 92 B10R0.82 CC(CO)OC[C@H](N)C(=O)N 34a_100000729942_100012180447 [0,1,0,0,0,0|1,0,2]=4 93 B10R0.82 CCC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747405 [0,1,0,0,0,0|3,0,0]=4 94 B10R0.82 CCC(C)OC[C@H](N)C(=O)N 34a_100000729942_100011215416 [0,1,0,0,0,0|2,0,1]=4 95 B10R0.82 CNC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000183359 [0,1,0,0,0,0|3,0,0]=4 96 B10R0.82 COC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747449 [0,1,0,0,0,0|3,0,0]=4 97 B10R0.84 CC(=CCC(N[13CH3])C(=O)O)C 269956a_100102631519_200025704644 [0,1,0,0,0,0|2,0,0]=3 98 B10R0.84 CNC(CC=C(C)C)C(=O)O 269956a_100102631519_200000210301 [0,1,0,0,0,0|2,0,0]=3 99 B10R0.84 CNC(CC[S+](C)C)C(=O)O 269956a_100000210779_200000210301 [0,1,0,0,0,0|3,0,0]=4 100 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200000210301 [0,1,0,0,0,0|3,0,0]=4 101 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200000210301 [0,1,0,0,0,0|3,0,0]=4 102 B10R0.84 CN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_200000210301 [0,1,0,0,0,0|2,0,0]=3 103 B10R0.84 CS(=O)CC[C@H](N[13CH3])C(=O)O 269956a_100015235763_200025704644 [0,1,0,0,0,0|2,0,0]=3 104 B10R0.84 C[S+](C)CCC(N[13CH3])C(=O)O 269956a_100000210779_200025704644 [0,1,0,0,0,0|3,0,0]=4 105 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200025704644 [0,1,0,0,0,0|3,0,0]=4 106 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200025704644 [0,1,0,0,0,0|3,0,0]=4 107 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)N 34a_100000729942_100000210625 [0,1,0,0,0,0|2,0,1]=4 108 B10R0.93 CC(=O)C(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009814033 [0,1,0,0,0,0|3,0,0]=4 109 B10R1.13 CC(=O)C1CCC(=O)NC1 1458a_100000740907_200000210301 [0,0,0,1,0,0|3,0,0]=4 110 B10R1.13 [13CH3]C(=O)C1CCC(=O)NC1 1458a_100000740907_200025704644 [0,0,0,1,0,0|3,0,0]=4 111 B10R1.117 CC(=O)CCC1CCC1=O 1458a_100000070787_200016118888 [0,0,0,1,0,0|3,0,0]=4 112 B10R1.205 NC(=O)[C@@H](N)COC1CC1 34a_100000729942_100000211595 [0,0,0,1,0,0|2,0,1]=4 113 B10R1.349 CC(=O)C1CN(C1)C(=O)C 1458a_100000754717_200000210301 [0,0,0,1,0,0|3,0,0]=4 114 B10R1.349 CC(=O)N1CC(C1)C(=O)N 240690a_100025753142_100015343762 [0,0,0,1,0,0|3,0,0]=4 115 B10R1.349 CC(=O)N1CC(C1)C(=O)N 527a_100025753142_100103153847 [0,0,0,1,0,0|3,0,0]=4 116 B10R1.349 CC(=O)N1CC(C1)C(=O)[13CH3] 1458a_100000754717_200025704644 [0,0,0,1,0,0|3,0,0]=4 117 B8R0.23 CC(=O)CC(=O)C(=O)C 1458a_100000070787_100011261029 [0,0,0,0,1,0|2,0,1]=4 118 B8R0.23 CC(=O)CN(C)C(=O)C 1458a_100000194957_200000210301 [0,0,0,0,1,0|3,0,0]=4 119 B8R0.23 CC(=O)CN(C)C(=O)N 1458a_100000218718_200000210301 [0,0,0,0,1,0|3,0,0]=4 120 B8R0.23 CC(=O)N(C)CC(=O)[13CH3] 1458a_100000194957_200025704644 [0,0,0,0,1,0|3,0,0]=4 121 B8R0.23 CC(=O)N[C@H](C)C(=O)C 1458a_100011504603_200000210301 [0,0,0,0,1,0|3,0,0]=4 122 B8R0.23 CC(=O)N[C@H](C)C(=O)N 11a_100000119354_100015343762 [0,0,0,0,1,0|3,0,0]=4 123 B8R0.23 CC(=O)N[C@H](C)C(=O)N 240690a_100000119354_100015343762 [0,0,0,0,1,0|3,0,0]=4 124 B8R0.23 CC(=O)N[C@H](C)C(=O)N 527a_100000119354_100103153847 [0,0,0,0,1,0|3,0,0]=4 125 B8R0.23 CC(=O)N[C@H](C)C(=O)[13CH3] 1458a_100011504603_200025704644 [0,0,0,0,1,0|3,0,0]=4 126 B8R0.23 CC(=O)OC(C)C(=O)C 1458a_100000070787_100009818208 [0,0,0,0,1,0|2,0,0]=3 127 B8R0.23 CC(=O)O[C@@H](C)C(=O)C 1458a_100009816467_200000210301 [0,0,0,0,1,0|2,0,0]=3 128 B8R0.23 CC(=O)O[C@@H](C)C(=O)[13CH3] 1458a_100009816467_200025704644 [0,0,0,0,1,0|2,0,0]=3 129 B8R0.23 CN(CC(=O)[13CH3])C(=O)N 1458a_100000218718_200025704644 [0,0,0,0,1,0|3,0,0]=4 130 B10R0.96 CC(=O)CC(C)CSC(=O)C 1458a_100000070787_200000116872 [0,0,0,0,0,1|2,1,0]=4 131 B10R0.96 CC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000053229 [0,0,0,0,0,1|3,0,0]=4 132 B10R0.96 CC(=O)OCC(=O)CC(=O)N 1458a_100000183556_100000187820 [0,0,0,0,0,1|2,0,1]=4 133 B10R0.96 CC(=O)OCC(=O)CC(=O)[O-] 1458a_100000183556_100020667443 [0,0,0,0,0,1|1,0,2]=4 134 B10R0.96 CC(=O)OCN(C)CC(=O)O 269956a_100000746989_100000076356 [0,0,0,0,0,1|2,0,0]=3 135 B10R0.98 C=C(C)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000730704 [0,0,0,0,0,1|3,0,0]=4 136 B10R0.98 C=C(C)CNCC(C)C(=O)O 269956a_100000749485_100000748629 [0,0,0,0,0,1|3,0,0]=4 137 B10R0.98 C=C(C)CNCC(F)C(=O)O 269956a_100000084737_100000748629 [0,0,0,0,0,1|3,0,0]=4 138 B10R0.98 C=C(C)COCC(C)C(=O)C 34a_100000032740_100000748629 [0,0,0,0,0,1|3,0,0]=4 139 B10R0.98 C=C(C)COCC(C)C(=O)C 7a_100000032740_100000748629 [0,0,0,0,0,1|3,0,0]=4 140 B10R0.98 C=C(C)COC[C@H](N)C(=O)N 34a_100000729942_100000748629 [0,0,0,0,0,1|2,0,0]=3 141 B10R0.98 C=C(F)COC[C@H](N)C(=O)N 34a_100000729942_100009893438 [0,0,0,0,0,1|2,0,1]=4 142 B10R0.98 CC(=CCN[C@@H](C)C(=O)O)C 269956a_100000743915_100000761012 [0,0,0,0,0,1|3,0,0]=4 143 B10R0.98 CC(=O)C(C)COCC(=O)N 34a_100000032740_100000187820 [0,0,0,0,0,1|3,0,0]=4 144 B10R0.98 CC(=O)C(C)COCC(=O)N 7a_100000032740_100000187820 [0,0,0,0,0,1|3,0,0]=4 145 B10R0.98 CC(=O)C(C)COCC(=O)[O-] 34a_100000032740_100020667443 [0,0,0,0,0,1|3,0,0]=4 146 B10R0.98 CC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000053229 [0,0,0,0,0,1|2,0,0]=3 147 B10R0.98 CC(=O)CCOC(C)C(=O)C 7a_100000759926_100000179758 [0,0,0,0,0,1|3,0,0]=4 148 B10R0.98 CC(=O)CCOC(C)C(=O)N 34a_100000759926_100000702099 [0,0,0,0,0,1|3,0,0]=4 149 B10R0.98 CC(=O)CCOC(C)C(=O)N 7a_100000759926_100000702099 [0,0,0,0,0,1|3,0,0]=4 150 B10R0.98 CC(=O)CCOC(F)C(=O)N 34a_100000759926_100009813875 [0,0,0,0,0,1|3,0,0]=4 151 B10R0.98 CC(=O)CCOC(F)C(=O)N 7a_100000759926_100009813875 [0,0,0,0,0,1|3,0,0]=4 152 B10R0.98 CC(=O)CCOC(F)C(=O)[O-] 34a_100000759926_100020610796 [0,0,0,0,0,1|2,0,1]=4 153 B10R0.98 CC(=O)CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000053229 [0,0,0,0,0,1|2,0,1]=4 154 B10R0.98 CC(=O)CCO[C@H](C)C(=O)N 7a_100000731257_100000053229 [0,0,0,0,0,1|3,0,0]=4 155 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100000053229_100009814033 [0,0,0,0,0,1|3,0,0]=4 156 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100009814033_100000053229 [0,0,0,0,0,1|3,0,0]=4 157 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000053229_100000702099 [0,0,0,0,0,1|3,0,0]=4 158 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000702099_100000053229 [0,0,0,0,0,1|3,0,0]=4 159 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100000053229_100009813875 [0,0,0,0,0,1|3,0,0]=4 160 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100009813875_100000053229 [0,0,0,0,0,1|3,0,0]=4 161 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100000053229_100020610796 [0,0,0,0,0,1|2,0,1]=4 162 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000053229 [0,0,0,0,0,1|2,0,1]=4 163 B10R0.98 CC(=O)COCC(=O)C(=O)C 34a_100000211253_100011261029 [0,0,0,0,0,1|2,0,1]=4 164 B10R0.98 CC(=O)OCN[C@@H](C)C(=O)O 269956a_100000743915_100000076356 [0,0,0,0,0,1|1,0,0]=2 165 B10R0.98 CC(=O)OCN[C@H](C)C(=O)N 34a_100000119354_100009813279 [0,0,0,0,0,1|2,0,0]=3 166 B10R0.98 CC(=O)OCOC(C)C(=O)C 34a_100000212229_100009813279 [0,0,0,0,0,1|2,0,0]=3 167 B10R0.98 CC(=O)OCO[C@H](C)C(=O)N 34a_100000731257_100009813279 [0,0,0,0,0,1|2,0,0]=3 168 B10R0.98 CC(=O)OCSC(C)C(=O)C 62a_100000076356_100009814033 [0,0,0,0,0,1|2,0,0]=3 169 B10R0.98 CC(=O)OCSC(C)C(=O)C 62a_100009814033_100000076356 [0,0,0,0,0,1|2,0,0]=3 170 B10R0.98 CC(=O)OCSC(C)C(=O)N 62a_100000076356_100000702099 [0,0,0,0,0,1|2,0,0]=3 171 B10R0.98 CC(=O)OCSC(C)C(=O)N 62a_100000702099_100000076356 [0,0,0,0,0,1|2,0,0]=3 172 B10R0.98 CC(=O)OCSC(F)C(=O)N 62a_100000076356_100009813875 [0,0,0,0,0,1|2,0,0]=3 173 B10R0.98 CC(=O)OCSC(F)C(=O)N 62a_100009813875_100000076356 [0,0,0,0,0,1|2,0,0]=3 174 B10R0.98 CC(=O)OCSC(F)C(=O)[O-] 62a_100000076356_100020610796 [0,0,0,0,0,1|1,0,1]=3 175 B10R0.98 CC(=O)OCSC(F)C(=O)[O-] 62a_100020610796_100000076356 [0,0,0,0,0,1|1,0,1]=3 176 B10R0.98 CC(C)COC[C@H](N)C(=O)N 34a_100000729942_100000210624 [0,0,0,0,0,1|2,0,1]=4 177 B10R0.98 CC(C)OCN[C@@H](C)C(=O)O 269956a_100000743915_100000709892 [0,0,0,0,0,1|2,0,1]=4 178 B10R0.98 CC(CNCC(=O)N)C(=O)O 269956a_100000749485_100000187820 [0,0,0,0,0,1|3,0,0]=4 179 B10R0.98 CC(CNCC(=O)[O-])C(=O)O 269956a_100000749485_100020667443 [0,0,0,0,0,1|3,0,0]=4 180 B10R0.98 CC(O)COC[C@H](N)C(=O)N 34a_100000729942_100011218427 [0,0,0,0,0,1|1,0,2]=4 181 B10R0.98 C[C@@H](O)COC[C@H](N)C(=O)N 34a_100000729942_100009817552 [0,0,0,0,0,1|1,0,2]=4 182 B10R0.98 C[C@H](NCCC(=O)N)C(=O)O 269956a_100000743915_100000744528 [0,0,0,0,0,1|3,0,0]=4 183 B10R0.98 NC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000187820 [0,0,0,0,0,1|3,0,0]=4 184 B10R0.98 NC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000187820 [0,0,0,0,0,1|2,0,0]=3 185 B10R0.98 NC(=O)[C@@H](N)COCC(=O)[O-] 34a_100000729942_100020667443 [0,0,0,0,0,1|2,0,0]=3 186 B10R0.98 NC(=O)[C@@H](N)COC[N+](=O)[O-] 34a_100000729942_100000761209 [0,0,0,0,0,1|3,0,0]=4 187 B10R0.98 O=C([O-])CNCC(F)C(=O)O 269956a_100000084737_100020667443 [0,0,0,0,0,1|3,0,0]=4 188 B7R0.3 C=C[C@H](N)COCC 34a_100016989147_100000210202 [2,0,0,0,0,0|1,0,1]=4 189 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [2,0,0,0,0,0|2,0,0]=4 190 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [2,0,0,0,0,0|2,0,0]=4 191 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [2,0,0,0,0,0|2,0,0]=4 192 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [2,0,0,0,0,0|2,0,0]=4 193 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [2,0,0,0,0,0|2,0,0]=4 194 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [2,0,0,0,0,0|2,0,0]=4 195 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [2,0,0,0,0,0|2,0,0]=4 196 B7R0.4 C=COCCC(=O)C 1458a_100000070787_100000039644 [2,0,0,0,0,0|1,0,1]=4 197 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [2,0,0,0,0,0|1,0,1]=4 198 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [2,0,0,0,0,0|1,0,1]=4 199 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [2,0,0,0,0,0|2,0,0]=4 200 B7R0.4 CC(=O)NCCCO 240690a_100000182051_100015343762 [2,0,0,0,0,0|1,0,1]=4 201 B7R0.4 CC(=O)NCCCO 527a_100000182051_100103153847 [2,0,0,0,0,0|1,0,1]=4 202 B7R0.4 CC(=O)OCCS[13CH3] 62a_100009814007_200025704644 [2,0,0,0,0,0|2,0,0]=4 203 B7R0.4 CC(=O)OCCS[13CH3] 62a_200025704644_100009814007 [2,0,0,0,0,0|2,0,0]=4 204 B7R0.4 CCOCCC(=O)C 1458a_100000070787_100011215890 [2,0,0,0,0,0|1,0,1]=4 205 B7R0.4 CCOCCC(=O)C 1458a_100000749530_200000210301 [2,0,0,0,0,0|1,0,1]=4 206 B7R0.4 CCOCCC(=O)C 34a_100000759926_100000210202 [2,0,0,0,0,0|1,0,1]=4 207 B7R0.4 CCOCCC(=O)C 7a_100000759926_100000210202 [2,0,0,0,0,0|1,0,1]=4 208 B7R0.4 CCOCCC(=O)N 34a_100000757172_100000210202 [2,0,0,0,0,0|1,0,1]=4 209 B7R0.4 CCOCCC(=O)N 34a_100121572206_100000731001 [2,0,0,0,0,0|1,0,1]=4 210 B7R0.4 CCOCCC(=O)N 7a_100000757172_100000210202 [2,0,0,0,0,0|1,0,1]=4 211 B7R0.4 CCOCCC(=O)[13CH3] 1458a_100000749530_200025704644 [2,0,0,0,0,0|1,0,1]=4 212 B7R0.4 CNCCOC(=O)C 34a_100102657272_100009814007 [2,0,0,0,0,0|2,0,0]=4 213 B7R0.4 CNCCOC(=O)C 7a_106832991635_100009814007 [2,0,0,0,0,0|2,0,0]=4 214 B7R0.4 COCCOC(=O)C 34a_100138415774_100009814007 [2,0,0,0,0,0|2,0,0]=4 215 B7R0.4 CSCCOC(=O)C 62a_100009814007_200000210301 [2,0,0,0,0,0|2,0,0]=4 216 B7R0.4 CSCCOC(=O)C 62a_200000210301_100009814007 [2,0,0,0,0,0|2,0,0]=4 217 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [2,0,0,0,0,0|2,0,0]=4 218 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [2,0,0,0,0,0|1,0,1]=4 219 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [2,0,0,0,0,0|2,0,0]=4 220 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [2,0,0,0,0,0|2,0,0]=4 221 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [2,0,0,0,0,0|2,0,0]=4 222 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [2,0,0,0,0,0|2,0,0]=4 223 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [2,0,0,0,0,0|2,0,0]=4 224 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [2,0,0,0,0,0|2,0,0]=4 225 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [2,0,0,0,0,0|2,0,0]=4 226 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [2,0,0,0,0,0|2,0,0]=4 227 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [2,0,0,0,0,0|2,0,0]=4 228 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [2,0,0,0,0,0|2,0,0]=4 229 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [2,0,0,0,0,0|1,0,0]=3 230 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [2,0,0,0,0,0|2,0,0]=4 231 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [2,0,0,0,0,0|1,0,0]=3 232 B7R0.6 CC(=O)CCC(=O)N 1458a_100011215257_200000210301 [2,0,0,0,0,0|1,0,1]=4 233 B7R0.6 CC(=O)CCC(C)O 1458a_100000070787_100012276601 [2,0,0,0,0,0|2,0,0]=4 234 B7R0.6 CC(=O)COC(=O)C 1458a_100000183556_200000210301 [2,0,0,0,0,0|1,0,1]=4 235 B7R0.6 CC(=O)NCC(=O)N 11a_100000711301_100015343762 [2,0,0,0,0,0|1,0,1]=4 236 B7R0.6 CC(=O)NCC(=O)N 240690a_100000711301_100015343762 [2,0,0,0,0,0|1,0,1]=4 237 B7R0.6 CC(=O)NCC(=O)N 527a_100000711301_100103153847 [2,0,0,0,0,0|1,0,1]=4 238 B7R0.6 CC(=O)NCC(C)O 11a_100000210904_100015343762 [2,0,0,0,0,0|2,0,0]=4 239 B7R0.6 CC(=O)NCC(C)O 240690a_100000210904_100015343762 [2,0,0,0,0,0|2,0,0]=4 240 B7R0.6 CC(=O)NCC(C)O 527a_100000210904_100103153847 [2,0,0,0,0,0|2,0,0]=4 241 B7R0.6 CC(=O)OCC(=O)[13CH3] 1458a_100000183556_200025704644 [2,0,0,0,0,0|1,0,1]=4 242 B7R0.6 [13CH3]C(=O)CCC(=O)N 1458a_100011215257_200025704644 [2,0,0,0,0,0|1,0,1]=4 243 B9R0.6 CCO[C@H](C)[C@H](N)C(=O)N 34a_100000003557_100000210202 [1,1,0,0,0,0|1,0,1]=4 244 B9R0.8 CCOCC(C)C(=O)OC 34a_100000749362_100000210202 [1,1,0,0,0,0|1,0,1]=4 245 B9R0.8 CCOCC(C)C(=O)OC 34a_100121572206_100000698445 [1,1,0,0,0,0|1,0,1]=4 246 B9R0.8 CCOCC(C)C(=O)OC 7a_100000749362_100000210202 [1,1,0,0,0,0|1,0,1]=4 247 B9R0.8 CCOCC(F)C(=O)OC 34a_200009849844_100000210202 [1,1,0,0,0,0|1,0,1]=4 248 B9R0.8 CCOCC(N)C(=O)NN 34a_100016989258_100000210202 [1,1,0,0,0,0|1,0,1]=4 249 B9R0.8 CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210202 [1,1,0,0,0,0|0,0,1]=3 250 B9R0.8 COC(=O)[C@H](N)COCF 34a_100000003586_100015361967 [1,1,0,0,0,0|1,0,1]=4 251 B9R0.13 CN[C@@H](CCSC)C(=O)O 269956a_100000743919_200000210301 [1,1,0,0,0,0|2,0,0]=4 252 B9R0.13 CN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_200000210301 [1,1,0,0,0,0|2,0,0]=4 253 B9R0.13 CSCC[C@H](N[13CH3])C(=O)O 269956a_100000743919_200025704644 [1,1,0,0,0,0|2,0,0]=4 254 B9R0.13 C[Se]CC[C@H](N[13CH3])C(=O)O 269956a_100020619752_200025704644 [1,1,0,0,0,0|2,0,0]=4 255 B9R0.47 C/C=C/CN[C@@H](C)C(=O)O 269956a_100000743915_100102629194 [1,1,0,0,0,0|2,0,0]=4 256 B9R0.47 C=CCOC[C@H](N)C(=O)N 34a_100000729942_100015514636 [1,1,0,0,0,0|1,0,1]=4 257 B9R0.47 CC(=O)C(C)COCC=O 34a_100000032740_200009817547 [1,1,0,0,0,0|2,0,0]=4 258 B9R0.47 CC(=O)C(C)COCC=O 7a_100000032740_200015260668 [1,1,0,0,0,0|2,0,0]=4 259 B9R0.47 CC(CNCC=O)C(=O)O 269956a_100000749485_200015260668 [1,1,0,0,0,0|2,0,0]=4 260 B9R0.47 CCCOC[C@H](N)C(=O)N 34a_100000729942_100000210303 [1,1,0,0,0,0|1,0,1]=4 261 B9R0.47 CCOCN[C@@H](C)C(=O)O 269956a_100000743915_100000739092 [1,1,0,0,0,0|1,0,1]=4 262 B9R0.47 CSCOC[C@H](N)C(=O)N 34a_100000729942_100011218213 [1,1,0,0,0,0|1,0,1]=4 263 B9R0.47 NC(=O)[C@@H](N)COCC=O 34a_100000729942_200009817547 [1,1,0,0,0,0|1,0,0]=3 264 B9R0.47 NC(=O)[C@@H](N)COCCF 34a_100000729942_100011217306 [1,1,0,0,0,0|1,0,1]=4 265 B9R0.47 NC(=O)[C@@H](N)COCCO 34a_100000729942_100000211926 [1,1,0,0,0,0|1,0,1]=4 266 B9R0.47 O=CCNCC(F)C(=O)O 269956a_100000084737_200015260668 [1,1,0,0,0,0|2,0,0]=4 267 B9R0.48 COCC(O)COC(=O)C 34a_100138415774_200000139349 [1,1,0,0,0,0|1,0,1]=4 268 B9R0.1 C#CC(=O)CCCC(=O)C 1458a_100000211873_100011215641 [1,1,0,0,0,0|2,0,0]=4 269 B9R0.1 C#CC(=O)CCNC(=O)C 1458a_100000211873_100000189650 [1,1,0,0,0,0|2,0,0]=4 270 B9R0.1 C#CC(=O)CCOC(=O)C 1458a_100000211873_100009814007 [1,1,0,0,0,0|1,0,0]=3 271 B9R0.1 C#CC(=O)CCOC(=O)N 1458a_100000211873_200011214921 [1,1,0,0,0,0|2,0,0]=4 272 B9R0.1 C=CC(=O)CCCC(=O)C 1458a_100000185746_100011215641 [1,1,0,0,0,0|2,0,0]=4 273 B9R0.1 C=CC(=O)CCNC(=O)C 1458a_100000185746_100000189650 [1,1,0,0,0,0|2,0,0]=4 274 B9R0.1 C=CC(=O)CCOC(=O)C 1458a_100000185746_100009814007 [1,1,0,0,0,0|1,0,0]=3 275 B9R0.1 C=CC(=O)CCOC(=O)N 1458a_100000185746_200011214921 [1,1,0,0,0,0|2,0,0]=4 276 B9R0.1 C=CC(=O)OCCC(=O)C 1458a_100000065099_200000210301 [1,1,0,0,0,0|1,0,1]=4 277 B9R0.1 C=CC(=O)OCCC(=O)C 1458a_100000070787_100009813456 [1,1,0,0,0,0|1,0,1]=4 278 B9R0.1 C=CC(=O)OCCC(=O)[13CH3] 1458a_100000065099_200025704644 [1,1,0,0,0,0|1,0,1]=4 279 B9R0.1 CC(=CCCC(=O)CO)C 1458a_100000210174_100011217483 [1,1,0,0,0,0|2,0,0]=4 280 B9R0.1 CC(=O)CCCC(=O)CO 1458a_100000210174_100011215641 [1,1,0,0,0,0|1,0,0]=3 281 B9R0.1 CC(=O)NCCC(=O)CF 1458a_100000183196_100015361967 [1,1,0,0,0,0|2,0,0]=4 282 B9R0.1 CC(=O)NCCC(=O)CO 1458a_100000210174_100000189650 [1,1,0,0,0,0|1,0,0]=3 283 B9R0.1 CC(=O)OCCC(=O)CO 1458a_100000210174_100009814007 [1,1,0,0,0,0|0,0,0]=2 284 B9R0.1 CC(=O)SCCC(=O)CF 1458a_100000048949_100015361967 [1,1,0,0,0,0|1,1,0]=4 285 B9R0.1 CC(C)OCCC(=O)CO 1458a_100000210174_100000211751 [1,1,0,0,0,0|1,0,1]=4 286 B9R0.1 CCC(=O)CCCC(=O)C 1458a_100000210414_100011215641 [1,1,0,0,0,0|2,0,0]=4 287 B9R0.1 CCC(=O)CCCC(=O)N 1458a_100000210414_100102525003 [1,1,0,0,0,0|2,0,0]=4 288 B9R0.1 CCC(=O)CCNC(=O)C 1458a_100000183196_100000210202 [1,1,0,0,0,0|2,0,0]=4 289 B9R0.1 CCC(=O)CCNC(=O)C 1458a_100000210414_100000189650 [1,1,0,0,0,0|2,0,0]=4 290 B9R0.1 CCC(=O)CCOC(=O)C 1458a_100000210414_100009814007 [1,1,0,0,0,0|1,0,0]=3 291 B9R0.1 CCC(=O)CCOC(=O)N 1458a_100000210414_200011214921 [1,1,0,0,0,0|2,0,0]=4 292 B9R0.1 CCC(=O)CCSC(=O)C 1458a_100000048949_100000210202 [1,1,0,0,0,0|1,1,0]=4 293 B9R0.1 CCC(=O)CNCC(=O)O 269956a_100016091260_100000747405 [1,1,0,0,0,0|2,0,0]=4 294 B9R0.1 CCC(=O)NCCC(=O)N 11a_100000740010_100000210414 [1,1,0,0,0,0|2,0,0]=4 295 B9R0.1 CCC(=O)NCCC(=O)N 240690a_100000740010_100000210414 [1,1,0,0,0,0|2,0,0]=4 296 B9R0.1 CCC(=O)NCCC(=O)N 527a_100000740010_100000210414 [1,1,0,0,0,0|2,0,0]=4 297 B9R0.1 CNC(=O)CCCC(=O)C 1458a_100000070787_100000741757 [1,1,0,0,0,0|2,0,0]=4 298 B9R0.1 CNC(=O)CCNC(=O)C 11a_100000738227_100015343762 [1,1,0,0,0,0|2,0,0]=4 299 B9R0.1 CNC(=O)CCNC(=O)C 11a_106832991635_100000183196 [1,1,0,0,0,0|2,0,0]=4 300 B9R0.1 CNC(=O)CCNC(=O)C 1626a_100102657272_100000183196 [1,1,0,0,0,0|2,0,0]=4 301 B9R0.1 CNC(=O)CCNC(=O)C 240690a_100000738227_100015343762 [1,1,0,0,0,0|2,0,0]=4 302 B9R0.1 CNC(=O)CCNC(=O)C 240690a_100102657272_100000183196 [1,1,0,0,0,0|2,0,0]=4 303 B9R0.1 CNC(=O)CCNC(=O)C 527a_100000738227_100103153847 [1,1,0,0,0,0|2,0,0]=4 304 B9R0.1 CNC(=O)CCNC(=O)C 527a_100102657272_100000183196 [1,1,0,0,0,0|2,0,0]=4 305 B9R0.1 CNC(=O)CCSC(=O)C 1626a_100102657272_100000048949 [1,1,0,0,0,0|1,1,0]=4 306 B9R0.1 CNC(=O)CCSC(=O)C 240690a_100102657272_100000048949 [1,1,0,0,0,0|1,1,0]=4 307 B9R0.1 CNC(=O)CNCC(=O)O 269956a_100016091260_100000183359 [1,1,0,0,0,0|2,0,0]=4 308 B9R0.1 CNC(=O)NCCC(=O)N 2708a_100102657272_100000740010 [1,1,0,0,0,0|2,0,0]=4 309 B9R0.1 CNC(=O)NCCC(=O)N 273464a_100000740010_100102657272 [1,1,0,0,0,0|2,0,0]=4 310 B9R0.1 CNC(=O)NCCC(=O)N 273464a_100102657272_100000740010 [1,1,0,0,0,0|2,0,0]=4 311 B9R0.1 CNC(=O)NCCC(=O)N 512a_106832991638_100000740010 [1,1,0,0,0,0|2,0,0]=4 312 B9R0.1 CNC(=O)OCCC(=O)C 1458a_100000070787_200011997002 [1,1,0,0,0,0|1,0,0]=3 313 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000070787_100011218270 [1,1,0,0,0,0|1,0,0]=3 314 B9R0.1 COC(=O)CCCC(=O)C 1458a_100000239890_200000210301 [1,1,0,0,0,0|1,0,0]=3 315 B9R0.1 COC(=O)CCCC(=O)[13CH3] 1458a_100000239890_200025704644 [1,1,0,0,0,0|1,0,0]=3 316 B9R0.1 COC(=O)CCNC(=O)C 188690a_100000683876_100015343762 [1,1,0,0,0,0|1,0,0]=3 317 B9R0.1 COC(=O)CCOC(C)C 34a_100000212225_100000742370 [1,1,0,0,0,0|1,0,1]=4 318 B9R0.1 COC(=O)CNCC(=O)O 269956a_100016091260_100000747449 [1,1,0,0,0,0|2,0,0]=4 319 B9R0.1 COC(=O)COCC(=O)C 34a_100000211253_100000747449 [1,1,0,0,0,0|2,0,0]=4 320 B9R0.1 COC(=O)CSCC(=O)C 1458a_100000191316_200000210301 [1,1,0,0,0,0|2,0,0]=4 321 B9R0.1 COC(=O)CSCC(=O)[13CH3] 1458a_100000191316_200025704644 [1,1,0,0,0,0|2,0,0]=4 322 B9R0.1 NC(=O)CCCC(=O)CO 1458a_100000210174_100102525003 [1,1,0,0,0,0|2,0,0]=4 323 B9R0.1 NC(=O)CCNC(=O)CO 240690a_100000740010_100000210174 [1,1,0,0,0,0|2,0,0]=4 324 B9R0.1 NC(=O)CCNC(=O)CO 527a_100000740010_100000210174 [1,1,0,0,0,0|2,0,0]=4 325 B9R0.1 NC(=O)NCCC(=O)CO 1458a_100000210174_200000034859 [1,1,0,0,0,0|2,0,0]=4 326 B9R0.1 NC(=O)OCCC(=O)CO 1458a_100000210174_200011214921 [1,1,0,0,0,0|1,0,0]=3 327 B9R0.56 CC(=O)CCOS(=O)(=O)C 1458a_100000070787_200000036756 [1,1,0,0,0,0|2,0,0]=4 328 B9R0.11 CC(=O)OC(C)(C)C(=O)C 1458a_200000137501_200000210301 [0,1,0,0,1,0|2,0,0]=4 329 B9R0.11 CC(=O)OC(C)(C)C(=O)[13CH3] 1458a_200000137501_200025704644 [0,1,0,0,1,0|2,0,0]=4 330 B9R0.39 CN[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200000210301 [0,1,0,0,1,0|2,0,0]=4 331 B9R0.39 CN[C@@H](CS(=O)C)C(=O)O 269956a_100009817418_200000210301 [0,1,0,0,1,0|1,0,0]=3 332 B9R0.39 CS(=O)C[C@H](N[13CH3])C(=O)O 269956a_100009817418_200025704644 [0,1,0,0,1,0|1,0,0]=3 333 B9R0.39 [13CH3]N[C@@H](CC(=O)N)C(=O)N 2230a_100000143228_200025704644 [0,1,0,0,1,0|2,0,0]=4 334 B11R0.93 CC(=O)SCC(C)CC(=O)CO 1458a_100000210174_200000116872 [0,1,0,0,0,1|1,1,0]=4 335 B11R0.93 COC(=O)CC(=O)COC(=O)C 1458a_100000183556_100000747449 [0,1,0,0,0,1|1,0,1]=4 336 B11R0.93 COC(=O)CC(O)CNC(=O)C 188690a_100025770978_100015343762 [0,1,0,0,0,1|2,0,0]=4 337 B11R0.143 CCN(COC(=O)C)CC(=O)O 269956a_100000746405_100000076356 [0,1,0,0,0,1|2,0,0]=4 338 B11R0.149 CC(=O)OC(C)N(C)CC(=O)O 269956a_100000746989_100009818208 [0,1,0,0,0,1|2,0,0]=4 339 B11R0.173 CC(=O)OCN(C)C(C)C(=O)O 269956a_100000749554_100000076356 [0,1,0,0,0,1|2,0,0]=4 340 B11R0.109 CCC(=O)CNCC(C)C(=O)O 269956a_100000749485_100000747405 [0,1,0,0,0,1|2,0,0]=4 341 B11R0.109 CCC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000747405 [0,1,0,0,0,1|2,0,0]=4 342 B11R0.109 CCC(=O)COCC(C)C(=O)C 7a_100000032740_100000747405 [0,1,0,0,0,1|2,0,0]=4 343 B11R0.109 CNC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000737683 [0,1,0,0,0,1|2,0,0]=4 344 B11R0.109 CNC(=O)CNCC(C)C(=O)O 269956a_100000749485_100000183359 [0,1,0,0,0,1|2,0,0]=4 345 B11R0.109 CNC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000183359 [0,1,0,0,0,1|2,0,0]=4 346 B11R0.109 CNC(=O)COCC(C)C(=O)C 34a_100000032740_100000183359 [0,1,0,0,0,1|2,0,0]=4 347 B11R0.109 CNC(=O)COCC(C)C(=O)C 7a_100000032740_100000183359 [0,1,0,0,0,1|2,0,0]=4 348 B11R0.109 CNC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000183359 [0,1,0,0,0,1|1,0,0]=3 349 B11R0.109 COC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000204255 [0,1,0,0,0,1|2,0,0]=4 350 B11R0.109 COC(=O)CNCC(C)C(=O)O 269956a_100000749485_100000747449 [0,1,0,0,0,1|2,0,0]=4 351 B11R0.109 COC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000747449 [0,1,0,0,0,1|2,0,0]=4 352 B11R0.109 COC(=O)COCC(C)C(=O)C 34a_100000032740_100000747449 [0,1,0,0,0,1|2,0,0]=4 353 B11R0.109 COC(=O)COCC(C)C(=O)C 7a_100000032740_100000747449 [0,1,0,0,0,1|2,0,0]=4 354 B11R0.109 COC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000747449 [0,1,0,0,0,1|1,0,0]=3 355 B11R0.109 COC(=O)OCSC(C)C(=O)C 62a_100009814033_100000139417 [0,1,0,0,0,1|2,0,0]=4 356 B11R0.109 COC(=O)OCSC(C)C(=O)N 62a_100000702099_100000139417 [0,1,0,0,0,1|2,0,0]=4 357 B11R0.109 COC(=O)OCSC(F)C(=O)N 62a_100009813875_100000139417 [0,1,0,0,0,1|2,0,0]=4 358 B11R0.109 COC(=O)OCSC(F)C(=O)[O-] 62a_100020610796_100000139417 [0,1,0,0,0,1|1,0,1]=4 359 B11R0.145 C=C(C)COCC(C)C(=O)OC 34a_100000210245_100000698445 [0,1,0,0,0,1|2,0,0]=4 360 B11R0.145 C=C(C)COCC(C)C(=O)OC 34a_100000749362_100000748629 [0,1,0,0,0,1|2,0,0]=4 361 B11R0.145 C=C(C)COCC(C)C(=O)OC 7a_100000749362_100000748629 [0,1,0,0,0,1|2,0,0]=4 362 B11R0.145 C=C(C)COCC(F)C(=O)OC 34a_200009849844_100000748629 [0,1,0,0,0,1|2,0,0]=4 363 B11R0.145 C=C(C)COCC(N)C(=O)NN 34a_100016989258_100000748629 [0,1,0,0,0,1|2,0,0]=4 364 B11R0.145 C=C(C)COC[C@@H](N)C(=O)OC 34a_100000003586_100000748629 [0,1,0,0,0,1|1,0,0]=3 365 B11R0.145 C=C(COCC(=O)C)C(=O)OC 34a_100000211253_100009813391 [0,1,0,0,0,1|1,0,1]=4 366 B11R0.145 C=C(F)COC[C@@H](N)C(=O)OC 34a_100000003586_100009893438 [0,1,0,0,0,1|1,0,1]=4 367 B11R0.145 CC(=O)OCOC(C)C(=O)NN 34a_100000725659_100009813279 [0,1,0,0,0,1|2,0,0]=4 368 B11R0.145 CCC(=O)C(C)SCOC(=O)C 62a_100000076356_100000742827 [0,1,0,0,0,1|2,0,0]=4 369 B11R0.145 CCC(=O)C(C)SCOC(=O)C 62a_100000742827_100000076356 [0,1,0,0,0,1|2,0,0]=4 370 B11R0.145 CNC(=O)C(C)SCOC(=O)C 62a_100000076356_100000731044 [0,1,0,0,0,1|2,0,0]=4 371 B11R0.145 CNC(=O)C(C)SCOC(=O)C 62a_100000209862_100000076356 [0,1,0,0,0,1|2,0,0]=4 372 B11R0.145 CNC(=O)C(F)SCOC(=O)C 62a_100000076356_100009813575 [0,1,0,0,0,1|2,0,0]=4 373 B11R0.145 CNC(=O)C(F)SCOC(=O)C 62a_100009813575_100000076356 [0,1,0,0,0,1|2,0,0]=4 374 B11R0.145 CNC(=O)[C@@H](C)NCOC(=O)C 34a_100000684985_100009813279 [0,1,0,0,0,1|2,0,0]=4 375 B11R0.145 COC(=O)C(=O)COCC(=O)C 34a_100000211253_100011610305 [0,1,0,0,0,1|1,0,1]=4 376 B11R0.145 COC(=O)C(C)COCC(=O)C 34a_100000211253_100000698445 [0,1,0,0,0,1|1,0,0]=3 377 B11R0.145 COC(=O)C(C)COCC(=O)N 34a_100000749362_100000187820 [0,1,0,0,0,1|2,0,0]=4 378 B11R0.145 COC(=O)C(C)COCC(=O)N 7a_100000749362_100000187820 [0,1,0,0,0,1|2,0,0]=4 379 B11R0.145 COC(=O)C(C)COCC(=O)[O-] 34a_100000749362_100020667443 [0,1,0,0,0,1|2,0,0]=4 380 B11R0.145 COC(=O)C(C)OCCC(=O)C 34a_100000759926_100000211248 [0,1,0,0,0,1|2,0,0]=4 381 B11R0.145 COC(=O)C(C)OCCC(=O)C 7a_100000759926_100000211248 [0,1,0,0,0,1|2,0,0]=4 382 B11R0.145 COC(=O)C(C)OCOC(=O)C 34a_100011215400_100009813279 [0,1,0,0,0,1|1,0,0]=3 383 B11R0.145 COC(=O)C(C)SCCC(=O)C 62a_100000053229_100000211248 [0,1,0,0,0,1|2,0,0]=4 384 B11R0.145 COC(=O)C(C)SCCC(=O)C 62a_100000211248_100000053229 [0,1,0,0,0,1|2,0,0]=4 385 B11R0.145 COC(=O)C(C)SCOC(=O)C 62a_100000076356_100000211248 [0,1,0,0,0,1|1,0,0]=3 386 B11R0.145 COC(=O)C(C)SCOC(=O)C 62a_100000211248_100000076356 [0,1,0,0,0,1|1,0,0]=3 387 B11R0.145 COC(=O)C(F)COCC(=O)N 34a_200009849844_100000187820 [0,1,0,0,0,1|2,0,0]=4 388 B11R0.145 COC(=O)C(F)COCC(=O)[O-] 34a_200009849844_100020667443 [0,1,0,0,0,1|2,0,0]=4 389 B11R0.145 COC(=O)[C@H](N)COCC(=O)N 34a_100000003586_100000187820 [0,1,0,0,0,1|1,0,0]=3 390 B11R0.145 COC(=O)[C@H](N)COCC(=O)[O-] 34a_100000003586_100020667443 [0,1,0,0,0,1|1,0,0]=3 391 B11R0.145 COC(=O)[C@H](N)COCC(C)C 34a_100000003586_100000210624 [0,1,0,0,0,1|1,0,1]=4 392 B11R0.145 COC(=O)[C@H](N)COCC(C)O 34a_100000003586_100011218427 [0,1,0,0,0,1|0,0,2]=4 393 B11R0.145 COC(=O)[C@H](N)COC[C@@H](C)O 34a_100000003586_100009817552 [0,1,0,0,0,1|0,0,2]=4 394 B11R0.145 COC(=O)[C@H](N)COC[N+](=O)[O-] 34a_100000003586_100000761209 [0,1,0,0,0,1|2,0,0]=4 395 B11R0.145 NNC(=O)C(N)COCC(=O)N 34a_100016989258_100000187820 [0,1,0,0,0,1|2,0,0]=4 396 B11R0.145 NNC(=O)C(N)COCC(=O)[O-] 34a_100016989258_100020667443 [0,1,0,0,0,1|2,0,0]=4 397 B11R0.150 CC(=O)C(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100011261029 [0,1,0,0,0,1|2,0,0]=4 398 B11R0.150 CC(=O)C(C)COC(C)C(=O)C 7a_100000032740_100000179758 [0,1,0,0,0,1|2,0,0]=4 399 B11R0.150 CC(=O)C(C)NCC(C)C(=O)O 269956a_100000749485_100009814033 [0,1,0,0,0,1|2,0,0]=4 400 B11R0.150 CC(=O)C(C)NCC(F)C(=O)O 269956a_100000084737_100009814033 [0,1,0,0,0,1|2,0,0]=4 401 B11R0.150 CC(OC[C@H](N)C(=O)N)C(=O)N 34a_100000729942_100000702099 [0,1,0,0,0,1|2,0,0]=4 402 B11R0.150 NC(=O)C(F)OC[C@H](N)C(=O)N 34a_100000729942_100009813875 [0,1,0,0,0,1|2,0,0]=4 403 B11R0.150 NC(=O)[C@@H](N)COC(F)C(=O)[O-] 34a_100000729942_100020610796 [0,1,0,0,0,1|2,0,0]=4 404 B11R0.202 CC(=O)COCC(C)(C)C(=O)N 34a_100000211253_200009895572 [0,1,0,0,0,1|2,0,0]=4 405 B11R0.202 CC(=O)OCNC(C)(C)C(=O)N 34a_100000743658_100009813279 [0,1,0,0,0,1|2,0,0]=4 406 B11R0.202 CC(=O)OCOC(C)(C)C(=O)C 34a_100000747739_100009813279 [0,1,0,0,0,1|2,0,0]=4 407 B11R0.202 CC(=O)OCOC(C)(C)C(=O)N 34a_100011626353_100009813279 [0,1,0,0,0,1|2,0,0]=4 408 B11R0.202 CC(=O)OCSC(C)(C)C(=O)C 62a_100000075568_100000076356 [0,1,0,0,0,1|2,0,0]=4 409 B11R0.202 CC(=O)OCSC(C)(C)C(=O)C 62a_100000076356_100000075568 [0,1,0,0,0,1|2,0,0]=4 410 B11R0.202 CC(=O)OCSC(C)(C)C(=O)N 62a_100000076356_100000702505 [0,1,0,0,0,1|2,0,0]=4 411 B11R0.202 CC(=O)OCSC(C)(C)C(=O)N 62a_100000702505_100000076356 [0,1,0,0,0,1|2,0,0]=4 412 B11R0.202 CC(=O)OCSC(F)(F)C(=O)N 62a_100000076356_100009811971 [0,1,0,0,0,1|2,0,0]=4 413 B11R0.202 CC(=O)OCSC(F)(F)C(=O)N 62a_100009811971_100000076356 [0,1,0,0,0,1|2,0,0]=4 414 B11R0.202 CC(=O)OCSC(F)(F)C(=O)[O-] 62a_100000076356_100000745680 [0,1,0,0,0,1|1,0,1]=4 415 B11R0.202 CC(=O)OCSC(F)(F)C(=O)[O-] 62a_100000745680_100000076356 [0,1,0,0,0,1|1,0,1]=4 416 B11R0.273 C=C[C@H](NCCC(=O)C)C(=O)O 269956a_100016992060_100000053229 [0,1,0,0,0,1|2,0,0]=4 417 B11R0.273 C=C[C@H](NCOC(=O)C)C(=O)O 269956a_100016992060_100000076356 [0,1,0,0,0,1|1,0,0]=3 418 B11R0.273 CC(=O)CCNC(CO)C(=O)O 269956a_100000187304_100000053229 [0,1,0,0,0,1|2,0,0]=4 419 B11R0.273 CC(=O)OCNC(CO)C(=O)O 269956a_100000187304_100000076356 [0,1,0,0,0,1|1,0,0]=3 420 B11R0.273 CC(=O)OCN[C@@H](CO)C(=O)N 34a_100000729942_100009813279 [0,1,0,0,0,1|2,0,0]=4 421 B11R0.273 CCC(NCOC(=O)C)C(=O)N 34a_100000733705_100009813279 [0,1,0,0,0,1|2,0,0]=4 422 B11R0.273 CCC(SCOC(=O)C)C(=O)N 62a_100000076356_100000750255 [0,1,0,0,0,1|2,0,0]=4 423 B11R0.273 CCC(SCOC(=O)C)C(=O)N 62a_100000750255_100000076356 [0,1,0,0,0,1|2,0,0]=4 424 B11R0.273 CC[C@@H](NCCC(=O)C)C(=O)O 269956a_100000747097_100000053229 [0,1,0,0,0,1|2,0,0]=4 425 B11R0.273 CC[C@@H](NCOC(=O)C)C(=O)O 269956a_100000747097_100000076356 [0,1,0,0,0,1|1,0,0]=3 426 B11R0.63 COC(=O)[C@@H](N)[C@@H](C)OC(C)C 34a_100000004424_100000210206 [0,2,0,0,0,0|1,0,1]=4 427 B11R0.288 COC(=O)C(C)(C)CNC(=O)C 188690a_100000686941_100015343762 [0,2,0,0,0,0|2,0,0]=4 428 B11R0.288 COC(=O)C(F)(F)CNC(=O)C 188690a_100102698982_100015343762 [0,2,0,0,0,0|2,0,0]=4 429 B11R0.59 CC(=O)SC[C@@H](C)C(=O)CCO 1458a_200015407212_100000211926 [0,2,0,0,0,0|1,1,0]=4 430 B11R0.120 C#CC(C)OC[C@@H](N)C(=O)OC 34a_100000003586_200000035995 [0,2,0,0,0,0|1,0,1]=4 431 B11R0.120 CCC(=O)CCC(C)C(=O)OC 1458a_100000210414_100000034942 [0,2,0,0,0,0|2,0,0]=4 432 B11R0.120 CCC(=O)NCC(O)C(=O)OC 188690a_100000695228_100000210414 [0,2,0,0,0,0|2,0,0]=4 433 B11R0.120 CCC(C)OC[C@@H](N)C(=O)OC 34a_100000003586_100011215416 [0,2,0,0,0,0|1,0,1]=4 434 B11R0.120 COC(=O)C(C)CCC(=O)CO 1458a_100000210174_100000034942 [0,2,0,0,0,0|2,0,0]=4 435 B11R0.120 COC(=O)C(O)CNC(=O)CO 188690a_100000695228_100000210174 [0,2,0,0,0,0|2,0,0]=4 436 B11R0.120 COC(=O)[C@H](N)COC(C)CO 34a_100000003586_100012180447 [0,2,0,0,0,0|0,0,2]=4 437 B11R0.290 COC(=O)[C@H](N)COC(C)(C)C 34a_100000003586_100000210625 [0,2,0,0,0,0|1,0,1]=4 438 B11R0.146 CC(=CCC(NCF)C(=O)O)C 269956a_100102631519_100015361967 [0,2,0,0,0,0|2,0,0]=4 439 B11R0.146 CCNC(CC=C(C)C)C(=O)O 269956a_100102631519_100000210202 [0,2,0,0,0,0|2,0,0]=4 440 B11R0.146 CCN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_100000210202 [0,2,0,0,0,0|2,0,0]=4 441 B11R0.146 CS(=O)CC[C@H](NCF)C(=O)O 269956a_100015235763_100015361967 [0,2,0,0,0,0|2,0,0]=4 442 B11R0.313 CC(C)(C)OC[C@H](N[13CH3])C(=O)O 269956a_100000704425_200025704644 [0,2,0,0,0,0|1,0,1]=4 443 B11R0.313 CN[C@@H](COC(C)(C)C)C(=O)O 269956a_100000704425_200000210301 [0,2,0,0,0,0|1,0,1]=4 444 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [1,0,0,1,0,0|2,0,0]=4 445 B9R1.35 CC(=O)C1CNC(=O)N1 1458a_100000033324_200000210301 [1,0,0,1,0,0|2,0,0]=4 446 B9R1.35 CC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200000210301 [1,0,0,1,0,0|1,1,0]=4 447 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [1,0,0,1,0,0|2,0,0]=4 448 B9R1.35 [13CH3]C(=O)C1CNC(=O)N1 1458a_100000033324_200025704644 [1,0,0,1,0,0|2,0,0]=4 449 B9R1.35 [13CH3]C(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200025704644 [1,0,0,1,0,0|1,1,0]=4 450 B9R1.53 CC(=O)CC1CC(=O)C1 1458a_100000070787_100009874392 [1,0,0,1,0,0|2,0,0]=4 451 B11R1.153 C[C@H](NC1CC(=O)C1)C(=O)O 269956a_100000743915_100009894365 [0,0,0,1,0,1|2,0,0]=4 452 B11R1.161 CC(=O)OCSC1CCC1=O 62a_100000076356_100009892977 [0,0,0,1,0,1|2,0,0]=4 453 B11R1.161 CC(=O)OCSC1CCC1=O 62a_100009892977_100000076356 [0,0,0,1,0,1|2,0,0]=4 454 B11R1.220 CC(=O)C1(COC(=O)OC1)C 1458a_100000145666_200000210301 [0,1,0,1,0,0|2,0,0]=4 455 B11R1.220 CC1(COC(=O)OC1)C(=O)[13CH3] 1458a_100000145666_200025704644 [0,1,0,1,0,0|2,0,0]=4 456 B11R1.90 CC(=O)CCC1CCOC1=O 1458a_100000117037_200000210301 [0,1,0,1,0,0|2,0,0]=4 457 B11R1.90 [13CH3]C(=O)CCC1CCOC1=O 1458a_100000117037_200025704644 [0,1,0,1,0,0|2,0,0]=4 458 B11R1.294 COC(=O)[C@H](N)COC1CC1 34a_100000003586_100000211595 [0,1,0,1,0,0|1,0,1]=4 459 B11R1.853 COC(=O)C1CC(C1)C(=O)C 1458a_100000070787_100009897219 [0,1,0,1,0,0|2,0,0]=4 460 B11R1.853 COC(=O)C1CN(C1)C(=O)C 240690a_100015188540_100015343762 [0,1,0,1,0,0|2,0,0]=4 461 B7R0.2 C=CC(C)CC(=O)C 1458a_100011934298_200000210301 [1,0,0,0,1,0|2,0,0]=4 462 B7R0.2 C=CC(C)CC(=O)[13CH3] 1458a_100011934298_200025704644 [1,0,0,0,1,0|2,0,0]=4 463 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [1,0,0,0,1,0|1,0,1]=4 464 B7R0.16 CC(=O)C(C)C(=O)C 1458a_100000070787_100000179758 [0,0,0,0,2,0|2,0,0]=4 465 B7R0.16 CC(=O)C(C)C(=O)N 1458a_100000070787_100000702099 [0,0,0,0,2,0|2,0,0]=4 466 B7R0.16 CC(=O)C(F)C(=O)N 1458a_100000070787_100009813875 [0,0,0,0,2,0|2,0,0]=4 467 B7R0.16 CC(=O)C(F)C(=O)[O-] 1458a_100000070787_100020610796 [0,0,0,0,2,0|1,0,1]=4 468 B9R0.55 C=C(C)CCNCC(=O)O 269956a_100016091260_100000730704 [1,0,0,0,0,1|2,0,0]=4 469 B9R0.55 C=C(C)CCOCC(=O)C 34a_100000211253_100000730704 [1,0,0,0,0,1|2,0,0]=4 470 B9R0.55 C=C(C)COCCC(=O)C 34a_100000759926_100000748629 [1,0,0,0,0,1|2,0,0]=4 471 B9R0.55 C=C(C)COCCC(=O)C 7a_100000759926_100000748629 [1,0,0,0,0,1|2,0,0]=4 472 B9R0.55 C=C(C)COCCC(=O)N 34a_100000210245_100000731001 [1,0,0,0,0,1|2,0,0]=4 473 B9R0.55 C=C(C)COCCC(=O)N 34a_100000757172_100000748629 [1,0,0,0,0,1|2,0,0]=4 474 B9R0.55 C=C(C)COCCC(=O)N 7a_100000757172_100000748629 [1,0,0,0,0,1|2,0,0]=4 475 B9R0.55 C=C(C)COCOC(=O)C 34a_100000210245_100009813279 [1,0,0,0,0,1|2,0,0]=4 476 B9R0.55 C=C(C)CSCOC(=O)C 62a_100000076356_100000211660 [1,0,0,0,0,1|2,0,0]=4 477 B9R0.55 C=C(C)CSCOC(=O)C 62a_100000748629_100000076356 [1,0,0,0,0,1|2,0,0]=4 478 B9R0.55 C=C(F)COCOC(=O)C 34a_200010262243_100009813279 [1,0,0,0,0,1|2,0,0]=4 479 B9R0.55 C=C(F)CSCOC(=O)C 62a_100000042424_100000076356 [1,0,0,0,0,1|2,0,0]=4 480 B9R0.55 C=C(F)CSCOC(=O)C 62a_100000076356_100000042424 [1,0,0,0,0,1|2,0,0]=4 481 B9R0.55 CC(=CCNCC(=O)O)C 269956a_100016091260_100000761012 [1,0,0,0,0,1|2,0,0]=4 482 B9R0.55 CC(=O)CCCCC(=O)C 1458a_100000070787_100000735457 [1,0,0,0,0,1|2,0,0]=4 483 B9R0.55 CC(=O)CCCNC(=O)C 1458a_100000194741_200000210301 [1,0,0,0,0,1|2,0,0]=4 484 B9R0.55 CC(=O)CCCOC(=O)C 1458a_100000070787_100000042594 [1,0,0,0,0,1|1,0,0]=3 485 B9R0.55 CC(=O)CCCOC(=S)C 1458a_100000070787_200135323944 [1,0,0,0,0,1|1,1,0]=4 486 B9R0.55 CC(=O)CCCSC(=O)C 1458a_100000070787_100000038929 [1,0,0,0,0,1|1,1,0]=4 487 B9R0.55 CC(=O)CCNCC(=O)O 269956a_100016091260_100000053229 [1,0,0,0,0,1|1,0,0]=3 488 B9R0.55 CC(=O)CCOCC(=O)N 1458a_100000070787_100000076697 [1,0,0,0,0,1|2,0,0]=4 489 B9R0.55 CC(=O)CCOCC(=O)N 34a_100000759926_100000187820 [1,0,0,0,0,1|2,0,0]=4 490 B9R0.55 CC(=O)CCOCC(=O)N 7a_100000759926_100000187820 [1,0,0,0,0,1|2,0,0]=4 491 B9R0.55 CC(=O)CCOCC(=O)[O-] 34a_100000759926_100020667443 [1,0,0,0,0,1|1,0,1]=4 492 B9R0.55 CC(=O)CCSCC(=O)N 1458a_100000148550_200000210301 [1,0,0,0,0,1|2,0,0]=4 493 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000053229_100000747473 [1,0,0,0,0,1|2,0,0]=4 494 B9R0.55 CC(=O)CCSCC(=O)N 62a_100000747473_100000053229 [1,0,0,0,0,1|2,0,0]=4 495 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100000053229_100020667443 [1,0,0,0,0,1|1,0,1]=4 496 B9R0.55 CC(=O)CCSCC(=O)[O-] 62a_100020667443_100000053229 [1,0,0,0,0,1|1,0,1]=4 497 B9R0.55 CC(=O)COCCC(=O)N 34a_100000211253_100000731001 [1,0,0,0,0,1|1,0,0]=3 498 B9R0.55 CC(=O)COCCC(C)O 34a_100000211253_100012276601 [1,0,0,0,0,1|1,0,1]=4 499 B9R0.55 CC(=O)COCOC(=O)C 34a_100000211253_100009813279 [1,0,0,0,0,1|1,0,0]=3 500 B9R0.55 CC(=O)NCCCC(=O)N 240690a_100000739312_100015343762 [1,0,0,0,0,1|2,0,0]=4 501 B9R0.55 CC(=O)NCCCC(=O)N 527a_100000739312_100103153847 [1,0,0,0,0,1|2,0,0]=4 502 B9R0.55 CC(=O)NCCCC(=O)[13CH3] 1458a_100000194741_200025704644 [1,0,0,0,0,1|2,0,0]=4 503 B9R0.55 CC(=O)NCCNC(=O)C 240690a_100000209853_100015343762 [1,0,0,0,0,1|2,0,0]=4 504 B9R0.55 CC(=O)NCCNC(=O)C 527a_100000209853_100103153847 [1,0,0,0,0,1|2,0,0]=4 505 B9R0.55 CC(=O)NCCNC(=O)N 240690a_100020590234_100015343762 [1,0,0,0,0,1|2,0,0]=4 506 B9R0.55 CC(=O)NCCNC(=O)N 527a_100020590234_100103153847 [1,0,0,0,0,1|2,0,0]=4 507 B9R0.55 CC(=O)NCCOC(=O)C 11a_100000724843_100015343762 [1,0,0,0,0,1|1,0,0]=3 508 B9R0.55 CC(=O)NCCOC(=O)C 240690a_100000724843_100015343762 [1,0,0,0,0,1|1,0,0]=3 509 B9R0.55 CC(=O)NCCOC(=O)C 527a_100000724843_100103153847 [1,0,0,0,0,1|1,0,0]=3 510 B9R0.55 CC(=O)NCCSC(=O)C 11a_100020647217_100015343762 [1,0,0,0,0,1|1,1,0]=4 511 B9R0.55 CC(=O)NCCSC(=O)C 240690a_100020647217_100015343762 [1,0,0,0,0,1|1,1,0]=4 512 B9R0.55 CC(=O)NCCSC(=O)C 527a_100020647217_100103153847 [1,0,0,0,0,1|1,1,0]=4 513 B9R0.55 CC(=O)OCNCC(=O)O 269956a_100016091260_100000076356 [1,0,0,0,0,1|0,0,0]=2 514 B9R0.55 CC(=O)OCNCC(C)O 34a_100000210904_100009813279 [1,0,0,0,0,1|1,0,1]=4 515 B9R0.55 CC(=O)OCSCC(=O)N 62a_100000076356_100000747473 [1,0,0,0,0,1|1,0,0]=3 516 B9R0.55 CC(=O)OCSCC(=O)N 62a_100000747473_100000076356 [1,0,0,0,0,1|1,0,0]=3 517 B9R0.55 CC(=O)OCSCC(=O)[O-] 62a_100000076356_100020667443 [1,0,0,0,0,1|0,0,1]=3 518 B9R0.55 CC(=O)OCSCC(=O)[O-] 62a_100020667443_100000076356 [1,0,0,0,0,1|0,0,1]=3 519 B9R0.55 CC(=O)OCSCC(C)O 62a_100000076356_100011218427 [1,0,0,0,0,1|1,0,1]=4 520 B9R0.55 CC(=O)OCSCC(C)O 62a_100011218427_100000076356 [1,0,0,0,0,1|1,0,1]=4 521 B9R0.55 CC(=O)OCSC[C@@H](C)O 62a_100000076356_100009817552 [1,0,0,0,0,1|1,0,1]=4 522 B9R0.55 CC(=O)OCSC[C@@H](C)O 62a_100009817552_100000076356 [1,0,0,0,0,1|1,0,1]=4 523 B9R0.55 CC(=O)OCSC[N+](=O)[O-] 62a_100000076356_100000761209 [1,0,0,0,0,1|1,0,1]=4 524 B9R0.55 CC(C)OCNCC(=O)O 269956a_100016091260_100000709892 [1,0,0,0,0,1|1,0,1]=4 525 B9R0.55 NC(=O)CCNCC(=O)O 269956a_100016091260_100000744528 [1,0,0,0,0,1|2,0,0]=4 526 B9R0.55 NC(=O)CCOCC(=O)N 34a_100000757172_100000187820 [1,0,0,0,0,1|2,0,0]=4 527 B9R0.55 NC(=O)CCOCC(=O)N 7a_100000757172_100000187820 [1,0,0,0,0,1|2,0,0]=4 528 B9R0.55 NC(=O)CCOCC(=O)[O-] 34a_100000757172_100020667443 [1,0,0,0,0,1|2,0,0]=4 529 B9R0.55 [13CH3]C(=O)CCSCC(=O)N 1458a_100000148550_200025704644 [1,0,0,0,0,1|2,0,0]=4 530 B11R0.6 CC(=O)OCCN(C)CC(=O)O 269956a_100000746989_100009814007 [0,0,0,0,0,2|2,0,0]=4 531 B11R0.6 CC(=O)OCSC(C)OC(=O)C 62a_100000076356_100009818208 [0,0,0,0,0,2|2,0,0]=4 532 B11R0.6 CC(=O)OCSC(C)OC(=O)C 62a_100009818208_100000076356 [0,0,0,0,0,2|2,0,0]=4 533 B11R0.29 C=C(C)CCOC[C@H](N)C(=O)N 34a_100000729942_100000730704 [0,0,0,0,0,2|2,0,0]=4 534 B11R0.29 CC(=CCOC[C@H](N)C(=O)N)C 34a_100000729942_100000761012 [0,0,0,0,0,2|2,0,0]=4 535 B11R0.29 CC(=O)CCCN[C@@H](C)C(=O)O 269956a_100000743915_100011215641 [0,0,0,0,0,2|2,0,0]=4 536 B11R0.29 CC(=O)CCNCC(C)C(=O)O 269956a_100000749485_100000053229 [0,0,0,0,0,2|2,0,0]=4 537 B11R0.29 CC(=O)CCNCC(F)C(=O)O 269956a_100000084737_100000053229 [0,0,0,0,0,2|2,0,0]=4 538 B11R0.29 CC(=O)CCOCC(C)C(=O)C 7a_100000032740_100000053229 [0,0,0,0,0,2|2,0,0]=4 539 B11R0.29 CC(=O)NCCN[C@@H](C)C(=O)O 269956a_100000743915_100000189650 [0,0,0,0,0,2|2,0,0]=4 540 B11R0.29 CC(=O)OCCN[C@@H](C)C(=O)O 269956a_100000743915_100009814007 [0,0,0,0,0,2|1,0,0]=3 541 B11R0.29 CC(=O)OCCN[C@H](C)C(=O)N 34a_100000119354_100009814007 [0,0,0,0,0,2|2,0,0]=4 542 B11R0.29 CC(=O)OCCOC(C)C(=O)C 34a_100000212229_100009814007 [0,0,0,0,0,2|2,0,0]=4 543 B11R0.29 CC(=O)OCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100009814007 [0,0,0,0,0,2|1,0,1]=4 544 B11R0.29 CC(=O)OCCO[C@H](C)C(=O)N 34a_100000731257_100009814007 [0,0,0,0,0,2|2,0,0]=4 545 B11R0.29 CC(=O)OCCO[C@H](C)C(=O)N 7a_100000731257_100009814007 [0,0,0,0,0,2|2,0,0]=4 546 B11R0.29 CC(=O)OCCSC(C)C(=O)C 62a_100009814007_100009814033 [0,0,0,0,0,2|2,0,0]=4 547 B11R0.29 CC(=O)OCCSC(C)C(=O)C 62a_100009814033_100009814007 [0,0,0,0,0,2|2,0,0]=4 548 B11R0.29 CC(=O)OCCSC(C)C(=O)N 62a_100000702099_100009814007 [0,0,0,0,0,2|2,0,0]=4 549 B11R0.29 CC(=O)OCCSC(C)C(=O)N 62a_100009814007_100000702099 [0,0,0,0,0,2|2,0,0]=4 550 B11R0.29 CC(=O)OCCSC(F)C(=O)N 62a_100009813875_100009814007 [0,0,0,0,0,2|2,0,0]=4 551 B11R0.29 CC(=O)OCCSC(F)C(=O)N 62a_100009814007_100009813875 [0,0,0,0,0,2|2,0,0]=4 552 B11R0.29 CC(=O)OCCSC(F)C(=O)[O-] 62a_100009814007_100020610796 [0,0,0,0,0,2|1,0,1]=4 553 B11R0.29 CC(=O)OCCSC(F)C(=O)[O-] 62a_100020610796_100009814007 [0,0,0,0,0,2|1,0,1]=4 554 B11R0.29 CC(=O)OCNCC(C)C(=O)O 269956a_100000749485_100000076356 [0,0,0,0,0,2|1,0,0]=3 555 B11R0.29 CC(=O)OCNCC(F)C(=O)O 269956a_100000084737_100000076356 [0,0,0,0,0,2|1,0,0]=3 556 B11R0.29 CC(=O)OCOCC(C)C(=O)C 34a_100000032740_100009813279 [0,0,0,0,0,2|2,0,0]=4 557 B11R0.29 CC(=O)OCOC[C@H](N)C(=O)N 34a_100000729942_100009813279 [0,0,0,0,0,2|1,0,0]=3 558 B11R0.29 NC(=O)CCOC[C@H](N)C(=O)N 34a_100000729942_100000731001 [0,0,0,0,0,2|2,0,0]=4