0 B6R0.3 C#CC(C)C(=O)C 1458a_100000070787_200000035995 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.3 C=CC(C)C(=O)C 1458a_100011216780_200000210301 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.3 C=CC(C)C(=O)[13CH3] 1458a_100011216780_200025704644 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.3 CC(=O)C(C)C#N 1458a_100000070787_100000703298 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.3 CC(=O)C(C)C#N 1458a_100000753662_200000210301 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.3 CC(=O)C(C)O[13CH3] 34a_100000212229_200025704644 [0,0,0,0,0,0|4,0,0]=4 6 B6R0.3 CC(=O)C(C)S[13CH3] 62a_100009814033_200025704644 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.3 CC(=O)C(C)S[13CH3] 62a_200025704644_100009814033 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.3 CC(C#N)C(=O)[13CH3] 1458a_100000753662_200025704644 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.3 CC(CO)N(C)C 2230a_100000693034_200000210301 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.3 CC(CO)N(C)C 2230a_100102631434_100012180447 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.3 CC(CO)N(C)C 269982a_100000693034_200000210301 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.3 CC(CO)N(C)[13CH3] 2230a_100000693034_200025704644 [0,0,0,0,0,0|4,0,0]=4 14 B6R0.3 CC(CO)N(C)[13CH3] 269982a_100000693034_200025704644 [0,0,0,0,0,0|4,0,0]=4 15 B6R0.3 CC(S[13CH3])C(=O)N 62a_100000702099_200025704644 [0,0,0,0,0,0|4,0,0]=4 16 B6R0.3 CC(S[13CH3])C(=O)N 62a_200025704644_100000702099 [0,0,0,0,0,0|4,0,0]=4 17 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,0,0,0,0,0|3,0,0]=3 19 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,0,0,0,0,0|3,0,0]=3 20 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,0,0,0,0,0|3,0,0]=3 21 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,0,0,0,0,0|3,0,0]=3 22 B6R0.3 CCN(C)C(=O)C 11a_100000225621_100015343762 [0,0,0,0,0,0|4,0,0]=4 23 B6R0.3 CCN(C)C(=O)C 1626a_100000225621_100015343762 [0,0,0,0,0,0|4,0,0]=4 24 B6R0.3 CCN(C)C(=O)C 240690a_100000225621_100015343762 [0,0,0,0,0,0|4,0,0]=4 25 B6R0.3 CCN(C)C(=O)C 527a_100000225621_100103153847 [0,0,0,0,0,0|4,0,0]=4 26 B6R0.3 CNC(C)C(=O)C 2230a_106832991635_100009814033 [0,0,0,0,0,0|4,0,0]=4 27 B6R0.3 CNC(C)C(=O)C 7a_106832991635_100000179758 [0,0,0,0,0,0|4,0,0]=4 28 B6R0.3 CNC(C)C(=O)N 2230a_106832991635_100000702099 [0,0,0,0,0,0|4,0,0]=4 29 B6R0.3 CNC(C)C(=O)N 34a_100102657272_100000702099 [0,0,0,0,0,0|4,0,0]=4 30 B6R0.3 CNC(C)C(=O)N 7a_106832991635_100000702099 [0,0,0,0,0,0|4,0,0]=4 31 B6R0.3 CNC(F)C(=O)N 2230a_106832991635_100009813875 [0,0,0,0,0,0|4,0,0]=4 32 B6R0.3 CNC(F)C(=O)N 34a_100102657272_100009813875 [0,0,0,0,0,0|4,0,0]=4 33 B6R0.3 CNC(F)C(=O)N 7a_106832991635_100009813875 [0,0,0,0,0,0|4,0,0]=4 34 B6R0.3 CNC(F)C(=O)[O-] 34a_100102657272_100020610796 [0,0,0,0,0,0|3,0,1]=4 35 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,0,0,0,0,0|3,0,0]=3 36 B6R0.3 CN[C@H](C)C(=O)N 2230a_100000119354_200000210301 [0,0,0,0,0,0|4,0,0]=4 37 B6R0.3 CN[C@H](C)C(=O)N 34a_100000119354_200000210301 [0,0,0,0,0,0|4,0,0]=4 38 B6R0.3 COC(C)C(=O)C 1458a_100000743197_200000210301 [0,0,0,0,0,0|4,0,0]=4 39 B6R0.3 COC(C)C(=O)C 34a_100000212229_200000210301 [0,0,0,0,0,0|4,0,0]=4 40 B6R0.3 COC(C)C(=O)N 34a_100138415774_100000702099 [0,0,0,0,0,0|4,0,0]=4 41 B6R0.3 COC(C)C(=O)[13CH3] 1458a_100000743197_200025704644 [0,0,0,0,0,0|4,0,0]=4 42 B6R0.3 COC(F)C(=O)N 34a_100138415774_100009813875 [0,0,0,0,0,0|4,0,0]=4 43 B6R0.3 COC(F)C(=O)[O-] 34a_100138415774_100020610796 [0,0,0,0,0,0|3,0,1]=4 44 B6R0.3 CO[C@@H](C)C(=O)[O-] 7a_217856618621_200000210301 [0,0,0,0,0,0|3,0,1]=4 45 B6R0.3 CO[C@H](C)C(=O)N 34a_100000731257_200000210301 [0,0,0,0,0,0|4,0,0]=4 46 B6R0.3 CO[C@H](C)C(=O)N 7a_100000731257_200000210301 [0,0,0,0,0,0|4,0,0]=4 47 B6R0.3 CSC(C)C(=O)C 1458a_100000149566_200000210301 [0,0,0,0,0,0|4,0,0]=4 48 B6R0.3 CSC(C)C(=O)C 62a_100009814033_200000210301 [0,0,0,0,0,0|4,0,0]=4 49 B6R0.3 CSC(C)C(=O)C 62a_200000210301_100009814033 [0,0,0,0,0,0|4,0,0]=4 50 B6R0.3 CSC(C)C(=O)N 62a_100000702099_200000210301 [0,0,0,0,0,0|4,0,0]=4 51 B6R0.3 CSC(C)C(=O)N 62a_200000210301_100000702099 [0,0,0,0,0,0|4,0,0]=4 52 B6R0.3 CSC(C)C(=O)[13CH3] 1458a_100000149566_200025704644 [0,0,0,0,0,0|4,0,0]=4 53 B6R0.3 CSC(F)C(=O)N 62a_100009813875_200000210301 [0,0,0,0,0,0|4,0,0]=4 54 B6R0.3 CSC(F)C(=O)N 62a_200000210301_100009813875 [0,0,0,0,0,0|4,0,0]=4 55 B6R0.3 CSC(F)C(=O)[O-] 62a_100020610796_200000210301 [0,0,0,0,0,0|3,0,1]=4 56 B6R0.3 CSC(F)C(=O)[O-] 62a_200000210301_100020610796 [0,0,0,0,0,0|3,0,1]=4 57 B6R0.3 C[C@@H](N[13CH3])C(=O)N 2230a_100000119354_200025704644 [0,0,0,0,0,0|4,0,0]=4 58 B6R0.3 C[C@@H](N[13CH3])C(=O)N 34a_100000119354_200025704644 [0,0,0,0,0,0|4,0,0]=4 59 B6R0.3 C[C@@H](O[13CH3])C(=O)N 34a_100000731257_200025704644 [0,0,0,0,0,0|4,0,0]=4 60 B6R0.3 C[C@@H](O[13CH3])C(=O)N 7a_100000731257_200025704644 [0,0,0,0,0,0|4,0,0]=4 61 B6R0.3 C[C@H](CO)N(C)C 269982a_100102631434_100016084084 [0,0,0,0,0,0|4,0,0]=4 62 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,0,0,0,0,0|3,0,0]=3 63 B6R0.3 C[C@H](O[13CH3])C(=O)[O-] 7a_217856618621_200025704644 [0,0,0,0,0,0|3,0,1]=4 64 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,0,0,0,0,0|2,0,0]=2 65 B6R0.3 [13CH3]SC(F)C(=O)N 62a_100009813875_200025704644 [0,0,0,0,0,0|4,0,0]=4 66 B6R0.3 [13CH3]SC(F)C(=O)N 62a_200025704644_100009813875 [0,0,0,0,0,0|4,0,0]=4 67 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_100020610796_200025704644 [0,0,0,0,0,0|3,0,1]=4 68 B6R0.3 [13CH3]SC(F)C(=O)[O-] 62a_200025704644_100020610796 [0,0,0,0,0,0|3,0,1]=4 69 B5R0.1 C#CCC(=O)C 1458a_100000070787_100000184674 [1,0,0,0,0,0|2,0,1]=4 70 B5R0.1 C#CCC(=O)C 1458a_100011220946_200000210301 [1,0,0,0,0,0|2,0,1]=4 71 B5R0.1 C#CCC(=O)[13CH3] 1458a_100011220946_200025704644 [1,0,0,0,0,0|2,0,1]=4 72 B5R0.1 C=CCC(=O)C 1458a_100000070787_100000210623 [1,0,0,0,0,0|2,0,1]=4 73 B5R0.1 C=CCC(=O)C 1458a_100000210193_200000210301 [1,0,0,0,0,0|2,0,1]=4 74 B5R0.1 C=CCC(=O)[13CH3] 1458a_100000210193_200025704644 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.1 CC(=O)CC#N 1458a_100000070787_100011214920 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.1 CC(=O)CC#N 1458a_100051588842_200000210301 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [1,0,0,0,0,0|2,0,0]=3 78 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,0,0,0,0,0|1,0,0]=2 79 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,0,0,0,0,0|1,0,0]=2 80 B5R0.1 CC(=O)CO[13CH3] 34a_100000211253_200025704644 [1,0,0,0,0,0|3,0,0]=4 81 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [1,0,0,0,0,0|2,0,0]=3 82 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [1,0,0,0,0,0|2,0,0]=3 83 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [1,0,0,0,0,0|2,0,0]=3 84 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [1,0,0,0,0,0|3,0,0]=4 85 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [1,0,0,0,0,0|3,0,0]=4 86 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [1,0,0,0,0,0|3,0,0]=4 87 B5R0.1 CN(C)CCO 2230a_100000210263_200000210301 [1,0,0,0,0,0|3,0,0]=4 88 B5R0.1 CN(C)CCO 2230a_100102631434_100000211926 [1,0,0,0,0,0|3,0,0]=4 89 B5R0.1 CN(C)CCO 269982a_100000210263_200000210301 [1,0,0,0,0,0|3,0,0]=4 90 B5R0.1 CN(C)CCO 269982a_100102631434_100000211926 [1,0,0,0,0,0|3,0,0]=4 91 B5R0.1 CN([13CH3])CCO 2230a_100000210263_200025704644 [1,0,0,0,0,0|3,0,0]=4 92 B5R0.1 CN([13CH3])CCO 269982a_100000210263_200025704644 [1,0,0,0,0,0|3,0,0]=4 93 B5R0.1 CNCC(=O)N 2230a_100000711301_200000210301 [1,0,0,0,0,0|3,0,0]=4 94 B5R0.1 CNCC(=O)N 2230a_106832991635_100000747473 [1,0,0,0,0,0|3,0,0]=4 95 B5R0.1 CNCC(=O)N 34a_100102657272_100000187820 [1,0,0,0,0,0|3,0,0]=4 96 B5R0.1 CNCC(=O)N 7a_106832991635_100000187820 [1,0,0,0,0,0|3,0,0]=4 97 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,0,0,0,0,0|2,0,0]=3 98 B5R0.1 CNCC(=O)[O-] 34a_100102657272_100020667443 [1,0,0,0,0,0|2,0,1]=4 99 B5R0.1 COCC(=O)C 1458a_100000210968_200000210301 [1,0,0,0,0,0|3,0,0]=4 100 B5R0.1 COCC(=O)C 34a_100000211253_200000210301 [1,0,0,0,0,0|3,0,0]=4 101 B5R0.1 COCC(=O)N 34a_100138415774_100000187820 [1,0,0,0,0,0|3,0,0]=4 102 B5R0.1 COCC(=O)[13CH3] 1458a_100000210968_200025704644 [1,0,0,0,0,0|3,0,0]=4 103 B5R0.1 COCC(=O)[O-] 34a_100138415774_100020667443 [1,0,0,0,0,0|2,0,1]=4 104 B5R0.1 CSCC(=O)C 1458a_100000184570_200000210301 [1,0,0,0,0,0|3,0,0]=4 105 B5R0.1 CSCC(=O)N 62a_100000747473_200000210301 [1,0,0,0,0,0|3,0,0]=4 106 B5R0.1 CSCC(=O)N 62a_200000210301_100000747473 [1,0,0,0,0,0|3,0,0]=4 107 B5R0.1 CSCC(=O)[13CH3] 1458a_100000184570_200025704644 [1,0,0,0,0,0|3,0,0]=4 108 B5R0.1 CSCC(=O)[O-] 62a_100020667443_200000210301 [1,0,0,0,0,0|2,0,1]=4 109 B5R0.1 CSCC(=O)[O-] 62a_200000210301_100020667443 [1,0,0,0,0,0|2,0,1]=4 110 B5R0.1 [13CH3]C(=O)CC#N 1458a_100051588842_200025704644 [1,0,0,0,0,0|2,0,1]=4 111 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,0,0,0,0,0|1,0,0]=2 112 B5R0.1 [13CH3]NCC(=O)N 2230a_100000711301_200025704644 [1,0,0,0,0,0|3,0,0]=4 113 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,0,0,0,0,0|2,0,0]=3 114 B5R0.1 [13CH3]SCC(=O)N 62a_100000747473_200025704644 [1,0,0,0,0,0|3,0,0]=4 115 B5R0.1 [13CH3]SCC(=O)N 62a_200025704644_100000747473 [1,0,0,0,0,0|3,0,0]=4 116 B5R0.1 [13CH3]SCC(=O)[O-] 62a_100020667443_200025704644 [1,0,0,0,0,0|2,0,1]=4 117 B5R0.1 [13CH3]SCC(=O)[O-] 62a_200025704644_100020667443 [1,0,0,0,0,0|2,0,1]=4 118 B5R0.3 CC(CO)S[13CH3] 62a_100012180447_200025704644 [1,0,0,0,0,0|3,0,0]=4 119 B5R0.3 CNC(C)CO 2230a_106832991635_100012180447 [1,0,0,0,0,0|3,0,0]=4 120 B5R0.3 CNC(C)CO 34a_100102657272_100012180447 [1,0,0,0,0,0|3,0,0]=4 121 B5R0.3 CNC(C)CO 7a_106832991635_100012180447 [1,0,0,0,0,0|3,0,0]=4 122 B5R0.3 CN[C@H](C)CO 2230a_100000737577_200000210301 [1,0,0,0,0,0|3,0,0]=4 123 B5R0.3 COC(C)CO 34a_100138415774_100012180447 [1,0,0,0,0,0|3,0,0]=4 124 B5R0.3 CSC(C)CO 62a_100012180447_200000210301 [1,0,0,0,0,0|3,0,0]=4 125 B5R0.3 CS[C@H](C)CO 62a_100016084084_200000210301 [1,0,0,0,0,0|3,0,0]=4 126 B5R0.3 CS[C@H](C)CO 62a_200000210301_100016084084 [1,0,0,0,0,0|3,0,0]=4 127 B5R0.3 C[C@H](CO)N[13CH3] 2230a_100000737577_200025704644 [1,0,0,0,0,0|3,0,0]=4 128 B5R0.3 C[C@H](CO)S[13CH3] 62a_100016084084_200025704644 [1,0,0,0,0,0|3,0,0]=4 129 B5R0.3 C[C@H](CO)S[13CH3] 62a_200025704644_100016084084 [1,0,0,0,0,0|3,0,0]=4 130 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [1,0,0,0,0,0|2,0,1]=4 131 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [1,0,0,0,0,0|2,0,1]=4 132 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [1,0,0,0,0,0|2,0,0]=3 133 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [1,0,0,0,0,0|2,0,0]=3 134 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [1,0,0,0,0,0|2,0,0]=3 135 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [1,0,0,0,0,0|2,0,0]=3 136 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [1,0,0,0,0,0|3,0,0]=4 137 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [1,0,0,0,0,0|3,0,0]=4 138 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [1,0,0,0,0,0|3,0,0]=4 139 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [1,0,0,0,0,0|3,0,0]=4 140 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [1,0,0,0,0,0|2,0,0]=3 141 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [1,0,0,0,0,0|2,0,0]=3 142 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [1,0,0,0,0,0|2,0,0]=3 143 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [1,0,0,0,0,0|2,0,0]=3 144 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [1,0,0,0,0,0|2,0,0]=3 145 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [1,0,0,0,0,0|2,0,0]=3 146 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [1,0,0,0,0,0|2,0,0]=3 147 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [0,1,0,0,0,0|3,0,0]=4 148 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [0,1,0,0,0,0|3,0,0]=4 149 B7R0.5 CC(=O)C(C)CC#N 1458a_100000070787_100009813641 [0,1,0,0,0,0|3,0,0]=4 150 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [0,1,0,0,0,0|2,0,0]=3 151 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [0,1,0,0,0,0|2,0,0]=3 152 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [0,1,0,0,0,0|2,0,0]=3 153 B7R0.5 CC(=O)C(C)OCF 34a_100000212229_100015361967 [0,1,0,0,0,0|3,0,0]=4 154 B7R0.5 CC(=O)C(C)SCF 62a_100009814033_100015361967 [0,1,0,0,0,0|3,0,0]=4 155 B7R0.5 CC(=O)C(C)SCF 62a_100015361967_100009814033 [0,1,0,0,0,0|3,0,0]=4 156 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [0,1,0,0,0,0|3,0,0]=4 157 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [0,1,0,0,0,0|3,0,0]=4 158 B7R0.5 CC(C)[C@@H](N)CO[13CH3] 34a_100011830312_200025704644 [0,1,0,0,0,0|2,0,1]=4 159 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,1,0,0,0,0|2,0,0]=3 160 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 34a_100000039676_200025704644 [0,1,0,0,0,0|2,0,1]=4 161 B7R0.5 CC(CO[13CH3])[N+](=O)[O-] 7a_100000039676_200025704644 [0,1,0,0,0,0|2,0,1]=4 162 B7R0.5 CC(SCF)C(=O)N 62a_100000702099_100015361967 [0,1,0,0,0,0|3,0,0]=4 163 B7R0.5 CC(SCF)C(=O)N 62a_100015361967_100000702099 [0,1,0,0,0,0|3,0,0]=4 164 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [0,1,0,0,0,0|3,0,0]=4 165 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [0,1,0,0,0,0|3,0,0]=4 166 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [0,1,0,0,0,0|3,0,0]=4 167 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [0,1,0,0,0,0|3,0,0]=4 168 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [0,1,0,0,0,0|3,0,0]=4 169 B7R0.5 CCNC(C)C(=O)C 2230a_100015525214_100009814033 [0,1,0,0,0,0|3,0,0]=4 170 B7R0.5 CCNC(C)C(=O)N 2230a_100015525214_100000702099 [0,1,0,0,0,0|3,0,0]=4 171 B7R0.5 CCNC(F)C(=O)N 2230a_100015525214_100009813875 [0,1,0,0,0,0|3,0,0]=4 172 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,1,0,0,0,0|2,0,0]=3 173 B7R0.5 CCN[C@H](C)C(=O)N 2230a_100000119354_100000210202 [0,1,0,0,0,0|3,0,0]=4 174 B7R0.5 CCN[C@H](C)C(=O)N 34a_100000119354_100000210202 [0,1,0,0,0,0|3,0,0]=4 175 B7R0.5 CCOC(C)C(=O)C 1458a_100000739345_200000210301 [0,1,0,0,0,0|3,0,0]=4 176 B7R0.5 CCOC(C)C(=O)C 34a_100000212229_100000210202 [0,1,0,0,0,0|3,0,0]=4 177 B7R0.5 CCOC(C)C(=O)N 34a_100121572206_100000702099 [0,1,0,0,0,0|3,0,0]=4 178 B7R0.5 CCOC(C)C(=O)[13CH3] 1458a_100000739345_200025704644 [0,1,0,0,0,0|3,0,0]=4 179 B7R0.5 CCOC(F)C(=O)N 34a_100121572206_100009813875 [0,1,0,0,0,0|3,0,0]=4 180 B7R0.5 CCOC(F)C(=O)[O-] 34a_100121572206_100020610796 [0,1,0,0,0,0|2,0,1]=4 181 B7R0.5 CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000210202 [0,1,0,0,0,0|2,0,1]=4 182 B7R0.5 CCO[C@H](C)C(=O)N 34a_100000731257_100000210202 [0,1,0,0,0,0|3,0,0]=4 183 B7R0.5 CCO[C@H](C)C(=O)N 7a_100000731257_100000210202 [0,1,0,0,0,0|3,0,0]=4 184 B7R0.5 CCSC(C)C(=O)C 1458a_100000230601_200000210301 [0,1,0,0,0,0|3,0,0]=4 185 B7R0.5 CCSC(C)C(=O)C 62a_100000210202_100009814033 [0,1,0,0,0,0|3,0,0]=4 186 B7R0.5 CCSC(C)C(=O)C 62a_100009814033_100000210202 [0,1,0,0,0,0|3,0,0]=4 187 B7R0.5 CCSC(C)C(=O)N 62a_100000210202_100000702099 [0,1,0,0,0,0|3,0,0]=4 188 B7R0.5 CCSC(C)C(=O)N 62a_100000702099_100000210202 [0,1,0,0,0,0|3,0,0]=4 189 B7R0.5 CCSC(C)C(=O)[13CH3] 1458a_100000230601_200025704644 [0,1,0,0,0,0|3,0,0]=4 190 B7R0.5 CCSC(F)C(=O)N 62a_100000210202_100009813875 [0,1,0,0,0,0|3,0,0]=4 191 B7R0.5 CCSC(F)C(=O)N 62a_100009813875_100000210202 [0,1,0,0,0,0|3,0,0]=4 192 B7R0.5 CCSC(F)C(=O)[O-] 62a_100000210202_100020610796 [0,1,0,0,0,0|2,0,1]=4 193 B7R0.5 CCSC(F)C(=O)[O-] 62a_100020610796_100000210202 [0,1,0,0,0,0|2,0,1]=4 194 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,1,0,0,0,0|2,0,0]=3 195 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,1,0,0,0,0|2,0,0]=3 196 B7R0.5 COCC(=O)C(=O)C 34a_100138415774_100011261029 [0,1,0,0,0,0|2,0,1]=4 197 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [0,1,0,0,0,0|2,0,0]=3 198 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [0,1,0,0,0,0|2,0,0]=3 199 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [0,1,0,0,0,0|2,0,0]=3 200 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [0,1,0,0,0,0|2,0,0]=3 201 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [0,1,0,0,0,0|2,0,0]=3 202 B7R0.5 COCC(C)[N+](=O)[O-] 34a_100000039676_200000210301 [0,1,0,0,0,0|2,0,1]=4 203 B7R0.5 COCC(C)[N+](=O)[O-] 7a_100000039676_200000210301 [0,1,0,0,0,0|2,0,1]=4 204 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|1,0,0]=2 205 B7R0.5 COC[C@H](N)C(C)C 34a_100011830312_200000210301 [0,1,0,0,0,0|2,0,1]=4 206 B7R0.5 CSCC(C)C(=O)C 1458a_100000753918_200000210301 [0,1,0,0,0,0|2,1,0]=4 207 B7R0.5 CSCC(C)C(=O)[13CH3] 1458a_100000753918_200025704644 [0,1,0,0,0,0|2,1,0]=4 208 B7R0.5 C[C@@H](NCF)C(=O)N 34a_100000119354_100015361967 [0,1,0,0,0,0|3,0,0]=4 209 B7R0.5 C[C@@H](OCF)C(=O)N 34a_100000731257_100015361967 [0,1,0,0,0,0|3,0,0]=4 210 B7R0.5 C[C@@H](OCF)C(=O)N 7a_100000731257_100015361967 [0,1,0,0,0,0|3,0,0]=4 211 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,1,0,0,0,0|2,0,0]=3 212 B7R0.5 C[C@H](OCF)C(=O)[O-] 7a_217856618621_100015361967 [0,1,0,0,0,0|2,0,1]=4 213 B7R0.5 NC(=O)C(F)SCF 62a_100009813875_100015361967 [0,1,0,0,0,0|3,0,0]=4 214 B7R0.5 NC(=O)C(F)SCF 62a_100015361967_100009813875 [0,1,0,0,0,0|3,0,0]=4 215 B7R0.5 O=C([O-])C(F)SCF 62a_100015361967_100020610796 [0,1,0,0,0,0|2,0,1]=4 216 B7R0.5 O=C([O-])C(F)SCF 62a_100020610796_100015361967 [0,1,0,0,0,0|2,0,1]=4 217 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,1,0,0,0,0|2,0,0]=3 218 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|1,0,0]=2 219 B7R0.10 C#CC(=O)C(C)CC 1458a_100000211873_100000758301 [0,1,0,0,0,0|3,0,0]=4 220 B7R0.10 C#CC(C)C(=O)CO 1458a_100000210174_200000035995 [0,1,0,0,0,0|2,0,1]=4 221 B7R0.10 C=CC(=O)C(C)CC 1458a_100000185746_100000758301 [0,1,0,0,0,0|3,0,0]=4 222 B7R0.10 CC(C#N)C(=O)CO 1458a_100000210174_100000703298 [0,1,0,0,0,0|2,0,1]=4 223 B7R0.10 CCC(=O)C(C)CC 1458a_100000210414_100000758301 [0,1,0,0,0,0|3,0,0]=4 224 B7R0.10 CCC(=O)C(C)CC 1458a_100011192722_100000210202 [0,1,0,0,0,0|3,0,0]=4 225 B7R0.10 CCC(=O)C(O)CC 1458a_100011196387_100000210202 [0,1,0,0,0,0|3,0,0]=4 226 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [0,1,0,0,0,0|2,0,0]=3 227 B7R0.10 CCC(C)C(=O)CF 1458a_100011192722_100015361967 [0,1,0,0,0,0|3,0,0]=4 228 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [0,1,0,0,0,0|2,0,0]=3 229 B7R0.10 CCC(C)C(=O)NC 11a_106832991635_100011192722 [0,1,0,0,0,0|3,0,0]=4 230 B7R0.10 CCC(C)C(=O)NC 1626a_100102657272_100011192722 [0,1,0,0,0,0|3,0,0]=4 231 B7R0.10 CCC(C)C(=O)NC 240690a_100102657272_100011192722 [0,1,0,0,0,0|3,0,0]=4 232 B7R0.10 CCC(C)C(=O)NC 527a_100102657272_100011192722 [0,1,0,0,0,0|3,0,0]=4 233 B7R0.10 CCC(O)C(=O)CF 1458a_100011196387_100015361967 [0,1,0,0,0,0|3,0,0]=4 234 B7R0.10 CCC(O)C(=O)NC 240690a_100102657272_100011196387 [0,1,0,0,0,0|3,0,0]=4 235 B7R0.10 CCN(C)C(=O)CO 240690a_100000225621_100000210174 [0,1,0,0,0,0|3,0,0]=4 236 B7R0.10 CCN(C)C(=O)CO 527a_100000225621_100000210174 [0,1,0,0,0,0|3,0,0]=4 237 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [0,1,0,0,0,0|2,0,0]=3 238 B7R0.10 CNC(C)C(=O)OC 2230a_106832991635_100000211248 [0,1,0,0,0,0|3,0,0]=4 239 B7R0.10 CNC(C)C(=O)OC 34a_100102657272_100000211248 [0,1,0,0,0,0|3,0,0]=4 240 B7R0.10 CNC(C)C(=O)OC 7a_106832991635_100000211248 [0,1,0,0,0,0|3,0,0]=4 241 B7R0.10 COC(=O)C(C)OC 34a_100011215400_200000210301 [0,1,0,0,0,0|3,0,0]=4 242 B7R0.10 COC(=O)C(C)OC 34a_100138415774_100000211248 [0,1,0,0,0,0|3,0,0]=4 243 B7R0.10 COC(=O)C(C)O[13CH3] 34a_100011215400_200025704644 [0,1,0,0,0,0|3,0,0]=4 244 B7R0.10 COC(=O)C(C)SC 62a_100000211248_200000210301 [0,1,0,0,0,0|3,0,0]=4 245 B7R0.10 COC(=O)C(C)SC 62a_200000210301_100000211248 [0,1,0,0,0,0|3,0,0]=4 246 B7R0.10 COC(=O)C(C)S[13CH3] 62a_100000211248_200025704644 [0,1,0,0,0,0|3,0,0]=4 247 B7R0.10 COC(=O)C(C)S[13CH3] 62a_200025704644_100000211248 [0,1,0,0,0,0|3,0,0]=4 248 B7R0.10 O=C(CF)C(O)CO 1458a_100011215603_100015361967 [0,1,0,0,0,0|2,0,0]=3 249 B7R0.13 CC(=O)C(C)(C)CF 1458a_100000138116_200000210301 [0,1,0,0,0,0|3,0,0]=4 250 B7R0.13 CC(=O)C(C)(C)CO 1458a_100000749806_200000210301 [0,1,0,0,0,0|2,0,0]=3 251 B7R0.13 CC(C)(CF)C(=O)[13CH3] 1458a_100000138116_200025704644 [0,1,0,0,0,0|3,0,0]=4 252 B7R0.13 CC(C)(CO)C(=O)[13CH3] 1458a_100000749806_200025704644 [0,1,0,0,0,0|2,0,0]=3 253 B7R0.13 CCC(C)(C)C(=O)C 1458a_100000749717_200000210301 [0,1,0,0,0,0|3,0,0]=4 254 B7R0.13 CCC(C)(C)C(=O)[13CH3] 1458a_100000749717_200025704644 [0,1,0,0,0,0|3,0,0]=4 255 B7R0.13 CCC(C)(O)C(=O)C 1458a_100011219770_200000210301 [0,1,0,0,0,0|3,0,0]=4 256 B7R0.13 CCC(C)(O)C(=O)[13CH3] 1458a_100011219770_200025704644 [0,1,0,0,0,0|3,0,0]=4 257 B7R0.13 CCC(F)(F)C(=O)C 1458a_100000061896_200000210301 [0,1,0,0,0,0|3,0,0]=4 258 B7R0.13 CCC(F)(F)C(=O)[13CH3] 1458a_100000061896_200025704644 [0,1,0,0,0,0|3,0,0]=4 259 B7R0.15 C=C[C@H](NC)C(=O)O 269956a_100016992060_200000210301 [0,1,0,0,0,0|1,0,1]=3 260 B7R0.15 C=C[C@H](N[13CH3])C(=O)O 269956a_100016992060_200025704644 [0,1,0,0,0,0|1,0,1]=3 261 B7R0.15 CC(C)[C@H](CO)N[13CH3] 2230a_100011830312_200025704644 [0,1,0,0,0,0|2,0,1]=4 262 B7R0.15 CC(C)[C@H](CO)N[13CH3] 34a_100011830312_200025704644 [0,1,0,0,0,0|2,0,1]=4 263 B7R0.15 CCC(CC)C(=O)C 1458a_100000070787_100000210505 [0,1,0,0,0,0|3,0,0]=4 264 B7R0.15 CCC(CC)C(=O)C 1458a_100000211163_200000210301 [0,1,0,0,0,0|3,0,0]=4 265 B7R0.15 CCC(CC)C(=O)[13CH3] 1458a_100000211163_200025704644 [0,1,0,0,0,0|3,0,0]=4 266 B7R0.15 CCC(NC)C(=O)N 2230a_100000733705_200000210301 [0,1,0,0,0,0|2,0,0]=3 267 B7R0.15 CCC(NC)C(=O)N 2230a_106832991635_100000750255 [0,1,0,0,0,0|2,0,0]=3 268 B7R0.15 CCC(NC)C(=O)N 34a_100000733705_200000210301 [0,1,0,0,0,0|2,0,0]=3 269 B7R0.15 CCC(NC)C(=O)N 34a_100102657272_100000750255 [0,1,0,0,0,0|2,0,0]=3 270 B7R0.15 CCC(NC)C(=O)N 7a_106832991635_100000750255 [0,1,0,0,0,0|2,0,0]=3 271 B7R0.15 CCC(N[13CH3])C(=O)N 2230a_100000733705_200025704644 [0,1,0,0,0,0|2,0,0]=3 272 B7R0.15 CCC(N[13CH3])C(=O)N 34a_100000733705_200025704644 [0,1,0,0,0,0|2,0,0]=3 273 B7R0.15 CCC(OC)C(=O)C 1458a_100000747056_200000210301 [0,1,0,0,0,0|3,0,0]=4 274 B7R0.15 CCC(OC)C(=O)N 34a_100138415774_100000750255 [0,1,0,0,0,0|3,0,0]=4 275 B7R0.15 CCC(OC)C(=O)[13CH3] 1458a_100000747056_200025704644 [0,1,0,0,0,0|3,0,0]=4 276 B7R0.15 CCC(SC)C(=O)N 62a_100000750255_200000210301 [0,1,0,0,0,0|3,0,0]=4 277 B7R0.15 CCC(SC)C(=O)N 62a_200000210301_100000750255 [0,1,0,0,0,0|3,0,0]=4 278 B7R0.15 CCC(S[13CH3])C(=O)N 62a_100000750255_200025704644 [0,1,0,0,0,0|3,0,0]=4 279 B7R0.15 CCC(S[13CH3])C(=O)N 62a_200025704644_100000750255 [0,1,0,0,0,0|3,0,0]=4 280 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,1,0,0,0,0|1,0,0]=2 281 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,1,0,0,0,0|1,0,0]=2 282 B7R0.15 CC[C@H](NC)[C@@H](C)O 2230a_100161114882_200000210301 [0,1,0,0,0,0|2,0,1]=4 283 B7R0.15 CC[C@H](NC)[C@@H](C)O 34a_100161114882_200000210301 [0,1,0,0,0,0|2,0,1]=4 284 B7R0.15 CC[C@H](N[13CH3])[C@@H](C)O 2230a_100161114882_200025704644 [0,1,0,0,0,0|2,0,1]=4 285 B7R0.15 CC[C@H](N[13CH3])[C@@H](C)O 34a_100161114882_200025704644 [0,1,0,0,0,0|2,0,1]=4 286 B7R0.15 CNC(C#N)C(=O)N 2230a_100000039599_200000210301 [0,1,0,0,0,0|2,0,1]=4 287 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,1,0,0,0,0|0,0,0]=1 288 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [0,1,0,0,0,0|1,0,0]=2 289 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|1,0,0]=2 290 B7R0.15 CN[C@@H](CO)C(C)C 2230a_100011830312_200000210301 [0,1,0,0,0,0|2,0,1]=4 291 B7R0.15 CN[C@@H](CO)C(C)C 34a_100011830312_200000210301 [0,1,0,0,0,0|2,0,1]=4 292 B7R0.15 CN[C@H](CO)[C@@H](C)O 2230a_100015196842_200000210301 [0,1,0,0,0,0|1,0,1]=3 293 B7R0.15 CN[C@H](CO)[C@@H](C)O 34a_100015196842_200000210301 [0,1,0,0,0,0|1,0,1]=3 294 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 2230a_100015196842_200025704644 [0,1,0,0,0,0|1,0,1]=3 295 B7R0.15 C[C@@H](O)[C@@H](CO)N[13CH3] 34a_100015196842_200025704644 [0,1,0,0,0,0|1,0,1]=3 296 B7R0.15 [13CH3]NC(C#N)C(=O)N 2230a_100000039599_200025704644 [0,1,0,0,0,0|2,0,1]=4 297 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,1,0,0,0,0|0,0,0]=1 298 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [0,1,0,0,0,0|1,0,0]=2 299 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|1,0,0]=2 300 B7R0.16 CC(=O)C(C)C(C)C 1458a_100000755409_200000210301 [0,1,0,0,0,0|3,0,0]=4 301 B7R0.16 CC(=O)[C@H](O)C(C)C 1458a_100000691806_200000210301 [0,1,0,0,0,0|3,0,0]=4 302 B7R0.16 CC(C(=O)O)N(C)C 269956a_100000749554_200000210301 [0,1,0,0,0,0|3,0,0]=4 303 B7R0.16 CC(C(=O)O)N(C)[13CH3] 269956a_100000749554_200025704644 [0,1,0,0,0,0|3,0,0]=4 304 B7R0.16 CC(C)C(C)C(=O)[13CH3] 1458a_100000755409_200025704644 [0,1,0,0,0,0|3,0,0]=4 305 B7R0.16 CC(C)[C@@H](O)C(=O)[13CH3] 1458a_100000691806_200025704644 [0,1,0,0,0,0|3,0,0]=4 306 B7R1.4 Nc1nocc1O 271570a_203496583355_100012597345 [0,0,0,1,0,0|2,0,1]=4 307 B7R1.12 CC(=O)C1CC1C 1458a_100000211227_200000210301 [0,0,0,1,0,0|3,0,0]=4 308 B7R1.12 CC(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200000210301 [0,0,0,1,0,0|3,0,0]=4 309 B7R1.12 CC1CC1C(=O)[13CH3] 1458a_100000211227_200025704644 [0,0,0,1,0,0|3,0,0]=4 310 B7R1.12 [13CH3]C(=O)[C@@H]1C[C@@H]1F 1458a_100015396687_200025704644 [0,0,0,1,0,0|3,0,0]=4 311 B7R1.18 CC(=O)C1CCC1 1458a_100000070787_100000749161 [0,0,0,1,0,0|3,0,0]=4 312 B7R1.18 CC(=O)C1CCC1 1458a_100000209988_200000210301 [0,0,0,1,0,0|3,0,0]=4 313 B7R1.18 CC(=O)C1CCO1 1458a_100000089072_200000210301 [0,0,0,1,0,0|3,0,0]=4 314 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [0,0,0,1,0,0|2,0,0]=3 315 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [0,0,0,1,0,0|2,0,0]=3 316 B7R1.18 [13CH3]C(=O)C1CCC1 1458a_100000209988_200025704644 [0,0,0,1,0,0|3,0,0]=4 317 B7R1.18 [13CH3]C(=O)C1CCO1 1458a_100000089072_200025704644 [0,0,0,1,0,0|3,0,0]=4 318 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [0,0,0,1,0,0|2,0,0]=3 319 B7R1.19 CC(=O)C1(CC1)C 1458a_100000756474_200000210301 [0,0,0,1,0,0|3,0,0]=4 320 B7R1.19 CC(=O)C1(CC1)F 1458a_100000055089_200000210301 [0,0,0,1,0,0|3,0,0]=4 321 B7R1.19 CC(=O)C1(CC1)O 1458a_100000241761_200000210301 [0,0,0,1,0,0|3,0,0]=4 322 B7R1.19 CC1(CC1)C(=O)[13CH3] 1458a_100000756474_200025704644 [0,0,0,1,0,0|3,0,0]=4 323 B7R1.19 [13CH3]C(=O)C1(CC1)F 1458a_100000055089_200025704644 [0,0,0,1,0,0|3,0,0]=4 324 B7R1.19 [13CH3]C(=O)C1(CC1)O 1458a_100000241761_200025704644 [0,0,0,1,0,0|3,0,0]=4 325 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,0,0,0,0,1|2,0,0]=3 326 B7R0.2 CC(=O)N[C@H](C)CF 11a_100102880703_100015343762 [0,0,0,0,0,1|3,0,0]=4 327 B7R0.2 CC(=O)N[C@H](C)CF 1626a_100102880703_100015343762 [0,0,0,0,0,1|3,0,0]=4 328 B7R0.2 CC(=O)N[C@H](C)CF 240690a_100102880703_100015343762 [0,0,0,0,0,1|3,0,0]=4 329 B7R0.2 CC(=O)N[C@H](C)CF 527a_100102880703_100103153847 [0,0,0,0,0,1|3,0,0]=4 330 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [0,0,0,0,0,1|2,0,0]=3 331 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [0,0,0,0,0,1|2,0,0]=3 332 B7R0.2 CCC(C)CC(=O)C 1458a_100000070787_100000748023 [0,0,0,0,0,1|3,0,0]=4 333 B7R0.2 CCC(C)CC(=O)C 1458a_100000708755_200000210301 [0,0,0,0,0,1|3,0,0]=4 334 B7R0.2 CCC(C)CC(=O)[13CH3] 1458a_100000708755_200025704644 [0,0,0,0,0,1|3,0,0]=4 335 B7R0.2 CCC(C)NC(=O)C 11a_100000209981_100015343762 [0,0,0,0,0,1|3,0,0]=4 336 B7R0.2 CCC(C)NC(=O)C 1626a_100000209981_100015343762 [0,0,0,0,0,1|3,0,0]=4 337 B7R0.2 CCC(C)NC(=O)C 240690a_100000209981_100015343762 [0,0,0,0,0,1|3,0,0]=4 338 B7R0.2 CCC(C)NC(=O)C 527a_100000209981_100103153847 [0,0,0,0,0,1|3,0,0]=4 339 B7R0.2 CCC(O)CC(=O)C 1458a_100000070787_100011218378 [0,0,0,0,0,1|3,0,0]=4 340 B7R0.2 CCC(O)CC(=O)C 1458a_100011667805_200000210301 [0,0,0,0,0,1|3,0,0]=4 341 B7R0.2 CCC(O)CC(=O)[13CH3] 1458a_100011667805_200025704644 [0,0,0,0,0,1|3,0,0]=4 342 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,0,0,0,0,1|3,0,0]=4 343 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,0,0,0,0,1|3,0,0]=4 344 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,0,0,0,0,1|3,0,0]=4 345 B7R0.2 CC[C@H](C)CC(=O)C 1458a_100000070787_100009816398 [0,0,0,0,0,1|3,0,0]=4 346 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,0,0,0,0,1|3,0,0]=4 347 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,0,0,0,0,1|2,0,1]=4 348 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,0,0,0,0,1|2,0,1]=4 349 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,0,0,0,0,1|1,0,2]=4 350 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,0,0,0,0,1|2,0,1]=4 351 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [2,0,0,0,0,0|2,0,0]=4 352 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [2,0,0,0,0,0|1,0,0]=3 353 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [2,0,0,0,0,0|1,0,0]=3 354 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [2,0,0,0,0,0|1,0,0]=3 355 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [2,0,0,0,0,0|1,0,0]=3 356 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [2,0,0,0,0,0|2,0,0]=4 357 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [2,0,0,0,0,0|2,0,0]=4 358 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [2,0,0,0,0,0|2,0,0]=4 359 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [2,0,0,0,0,0|2,0,0]=4 360 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [2,0,0,0,0,0|1,0,0]=3 361 B4R0.2 CNCC=O 2230a_106832991635_200015260668 [2,0,0,0,0,0|2,0,0]=4 362 B4R0.2 CNCC=O 34a_100102657272_200009817547 [2,0,0,0,0,0|2,0,0]=4 363 B4R0.2 CNCC=O 7a_106832991635_200015260668 [2,0,0,0,0,0|2,0,0]=4 364 B4R0.2 CNCCO 2230a_100016997473_200000210301 [2,0,0,0,0,0|2,0,0]=4 365 B4R0.2 CNCCO 2230a_106832991635_100000211926 [2,0,0,0,0,0|2,0,0]=4 366 B4R0.2 CNCCO 34a_100016990907_200000210301 [2,0,0,0,0,0|2,0,0]=4 367 B4R0.2 CNCCO 34a_100102657272_100000211926 [2,0,0,0,0,0|2,0,0]=4 368 B4R0.2 CNCCO 7a_106832991635_100000211926 [2,0,0,0,0,0|2,0,0]=4 369 B4R0.2 COCC=O 34a_100138415774_200009817547 [2,0,0,0,0,0|2,0,0]=4 370 B4R0.2 COCCO 34a_100138415774_100000211926 [2,0,0,0,0,0|2,0,0]=4 371 B4R0.2 CSCC=O 62a_200000210301_200015260668 [2,0,0,0,0,0|2,0,0]=4 372 B4R0.2 CSCC=O 62a_200015260668_200000210301 [2,0,0,0,0,0|2,0,0]=4 373 B4R0.2 CSCCO 62a_100000211926_200000210301 [2,0,0,0,0,0|2,0,0]=4 374 B4R0.2 CSCCO 62a_200000210301_100000211926 [2,0,0,0,0,0|2,0,0]=4 375 B4R0.2 [13CH3]NCCO 2230a_100016997473_200025704644 [2,0,0,0,0,0|2,0,0]=4 376 B4R0.2 [13CH3]NCCO 34a_100016990907_200025704644 [2,0,0,0,0,0|2,0,0]=4 377 B4R0.2 [13CH3]SCC=O 62a_200015260668_200025704644 [2,0,0,0,0,0|2,0,0]=4 378 B4R0.2 [13CH3]SCC=O 62a_200025704644_200015260668 [2,0,0,0,0,0|2,0,0]=4 379 B4R0.2 [13CH3]SCCO 62a_100000211926_200025704644 [2,0,0,0,0,0|2,0,0]=4 380 B4R0.2 [13CH3]SCCO 62a_200025704644_100000211926 [2,0,0,0,0,0|2,0,0]=4 381 B6R0.1 C#CC(=O)CCC 1458a_100000211873_100000210303 [1,1,0,0,0,0|2,0,0]=4 382 B6R0.1 C#CC(=O)CCF 1458a_100000211873_100011217306 [1,1,0,0,0,0|2,0,0]=4 383 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [1,1,0,0,0,0|1,0,0]=3 384 B6R0.1 C#CCC(=O)CO 1458a_100000210174_100000184674 [1,1,0,0,0,0|1,0,1]=4 385 B6R0.1 C=CC(=O)CCC 1458a_100000185746_100000210303 [1,1,0,0,0,0|2,0,0]=4 386 B6R0.1 C=CC(=O)CCF 1458a_100000185746_100011217306 [1,1,0,0,0,0|2,0,0]=4 387 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [1,1,0,0,0,0|1,0,0]=3 388 B6R0.1 C=CCC(=O)CO 1458a_100000210174_100000210623 [1,1,0,0,0,0|1,0,1]=4 389 B6R0.1 CCC(=O)CCF 1458a_100000210414_100011217306 [1,1,0,0,0,0|2,0,0]=4 390 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [1,1,0,0,0,0|1,0,0]=3 391 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [1,1,0,0,0,0|1,0,0]=3 392 B6R0.1 CCCC(=O)CC 1458a_100000210414_100000210303 [1,1,0,0,0,0|2,0,0]=4 393 B6R0.1 CCCC(=O)CC 1458a_100000211992_100000210202 [1,1,0,0,0,0|2,0,0]=4 394 B6R0.1 CCCC(=O)CF 1458a_100000211992_100015361967 [1,1,0,0,0,0|2,0,0]=4 395 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,1,0,0,0,0|1,0,0]=3 396 B6R0.1 CCCC(=O)NC 11a_106832991635_100000211992 [1,1,0,0,0,0|2,0,0]=4 397 B6R0.1 CCCC(=O)NC 1626a_100102657272_100000211992 [1,1,0,0,0,0|2,0,0]=4 398 B6R0.1 CCCC(=O)NC 240690a_100102657272_100000211992 [1,1,0,0,0,0|2,0,0]=4 399 B6R0.1 CCCC(=O)NC 527a_100102657272_100000211992 [1,1,0,0,0,0|2,0,0]=4 400 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [1,1,0,0,0,0|2,0,0]=4 401 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [1,1,0,0,0,0|2,0,0]=4 402 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [1,1,0,0,0,0|1,0,0]=3 403 B6R0.1 CNCC(=O)OC 2230a_106832991635_100000747449 [1,1,0,0,0,0|2,0,0]=4 404 B6R0.1 CNCC(=O)OC 34a_100102657272_100000747449 [1,1,0,0,0,0|2,0,0]=4 405 B6R0.1 CNCC(=O)OC 7a_106832991635_100000747449 [1,1,0,0,0,0|2,0,0]=4 406 B6R0.1 COC(=O)CSC 62a_100000747449_200000210301 [1,1,0,0,0,0|2,0,0]=4 407 B6R0.1 COC(=O)CSC 62a_200000210301_100000747449 [1,1,0,0,0,0|2,0,0]=4 408 B6R0.1 COC(=O)CS[13CH3] 62a_100000747449_200025704644 [1,1,0,0,0,0|2,0,0]=4 409 B6R0.1 COC(=O)CS[13CH3] 62a_200025704644_100000747449 [1,1,0,0,0,0|2,0,0]=4 410 B6R0.1 COC(C)CCO 34a_100138415774_100009893172 [1,1,0,0,0,0|1,0,1]=4 411 B6R0.1 COCC(=O)OC 34a_100138415774_100000747449 [1,1,0,0,0,0|2,0,0]=4 412 B6R0.1 N#CCC(=O)CO 1458a_100000210174_100011214920 [1,1,0,0,0,0|1,0,1]=4 413 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [1,1,0,0,0,0|1,0,0]=3 414 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,1,0,0,0,0|1,0,0]=3 415 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,1,0,0,0,0|0,0,0]=2 416 B6R0.2 CC(=O)CC(C)C 1458a_100000070787_100000210624 [1,1,0,0,0,0|2,0,0]=4 417 B6R0.2 CC(=O)CC(C)C 1458a_100000210554_200000210301 [1,1,0,0,0,0|2,0,0]=4 418 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [1,1,0,0,0,0|1,0,0]=3 419 B6R0.2 CC(=O)CC(F)F 1458a_100000070787_100011934356 [1,1,0,0,0,0|2,0,0]=4 420 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [1,1,0,0,0,0|1,0,0]=3 421 B6R0.2 CC(C)CC(=O)[13CH3] 1458a_100000210554_200025704644 [1,1,0,0,0,0|2,0,0]=4 422 B6R0.2 CN(C)CC(=O)O 269956a_100000746989_200000210301 [1,1,0,0,0,0|2,0,0]=4 423 B6R0.2 CN([13CH3])CC(=O)O 269956a_100000746989_200025704644 [1,1,0,0,0,0|2,0,0]=4 424 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [1,1,0,0,0,0|1,0,0]=3 425 B6R0.4 C#CCCC(=O)C 1458a_100000070787_100000753159 [1,1,0,0,0,0|2,0,0]=4 426 B6R0.4 C#CCCC(=O)C 1458a_100000692101_200000210301 [1,1,0,0,0,0|2,0,0]=4 427 B6R0.4 C#CCCC(=O)[13CH3] 1458a_100000692101_200025704644 [1,1,0,0,0,0|2,0,0]=4 428 B6R0.4 C=C(Br)CCOC 34a_100009813270_200000210301 [1,1,0,0,0,0|2,0,0]=4 429 B6R0.4 C=C(Br)CCO[13CH3] 34a_100009813270_200025704644 [1,1,0,0,0,0|2,0,0]=4 430 B6R0.4 C=C(C)CCOC 34a_100000764851_200000210301 [1,1,0,0,0,0|2,0,0]=4 431 B6R0.4 C=C(C)CCOC 34a_100138415774_100000730704 [1,1,0,0,0,0|2,0,0]=4 432 B6R0.4 C=C(C)CCO[13CH3] 34a_100000764851_200025704644 [1,1,0,0,0,0|2,0,0]=4 433 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [1,1,0,0,0,0|2,0,0]=4 434 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [1,1,0,0,0,0|2,0,0]=4 435 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [1,1,0,0,0,0|2,0,0]=4 436 B6R0.4 CC(=O)C#CCO 1458a_100000049017_200000210301 [1,1,0,0,0,0|1,0,1]=4 437 B6R0.4 CC(=O)CCC#N 1458a_100000070787_100011215226 [1,1,0,0,0,0|2,0,0]=4 438 B6R0.4 CC(=O)CCC#N 1458a_100011934036_200000210301 [1,1,0,0,0,0|2,0,0]=4 439 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [1,1,0,0,0,0|2,0,0]=4 440 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [1,1,0,0,0,0|1,0,0]=3 441 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [1,1,0,0,0,0|1,0,0]=3 442 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [1,1,0,0,0,0|1,0,0]=3 443 B6R0.4 CC(=O)CCS[13CH3] 62a_100000053229_200025704644 [1,1,0,0,0,0|1,1,0]=4 444 B6R0.4 CC(=O)CCS[13CH3] 62a_200025704644_100000053229 [1,1,0,0,0,0|1,1,0]=4 445 B6R0.4 CC(=O)COCF 34a_100000211253_100015361967 [1,1,0,0,0,0|2,0,0]=4 446 B6R0.4 CC(=O)NCCF 11a_100000724931_100015343762 [1,1,0,0,0,0|2,0,0]=4 447 B6R0.4 CC(=O)NCCF 1626a_100000724931_100015343762 [1,1,0,0,0,0|2,0,0]=4 448 B6R0.4 CC(=O)NCCF 240690a_100000724931_100015343762 [1,1,0,0,0,0|2,0,0]=4 449 B6R0.4 CC(=O)NCCF 527a_100000724931_100103153847 [1,1,0,0,0,0|2,0,0]=4 450 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [1,1,0,0,0,0|1,0,0]=3 451 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [1,1,0,0,0,0|1,0,0]=3 452 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [1,1,0,0,0,0|2,0,0]=4 453 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [1,1,0,0,0,0|2,0,0]=4 454 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [1,1,0,0,0,0|2,0,0]=4 455 B6R0.4 CCCNC(=O)C 11a_100020643023_100015343762 [1,1,0,0,0,0|2,0,0]=4 456 B6R0.4 CCCNC(=O)C 1626a_100020643023_100015343762 [1,1,0,0,0,0|2,0,0]=4 457 B6R0.4 CCCNC(=O)C 240690a_100020643023_100015343762 [1,1,0,0,0,0|2,0,0]=4 458 B6R0.4 CCCNC(=O)C 527a_100020643023_100103153847 [1,1,0,0,0,0|2,0,0]=4 459 B6R0.4 CCNCC(=O)N 2230a_100000711301_100000210202 [1,1,0,0,0,0|2,0,0]=4 460 B6R0.4 CCNCC(=O)N 2230a_100015525214_100000747473 [1,1,0,0,0,0|2,0,0]=4 461 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,1,0,0,0,0|1,0,0]=3 462 B6R0.4 CCOCC(=O)C 1458a_100000211967_200000210301 [1,1,0,0,0,0|2,0,0]=4 463 B6R0.4 CCOCC(=O)C 34a_100000211253_100000210202 [1,1,0,0,0,0|2,0,0]=4 464 B6R0.4 CCOCC(=O)N 34a_100121572206_100000187820 [1,1,0,0,0,0|2,0,0]=4 465 B6R0.4 CCOCC(=O)[13CH3] 1458a_100000211967_200025704644 [1,1,0,0,0,0|2,0,0]=4 466 B6R0.4 CCOCC(=O)[O-] 34a_100121572206_100020667443 [1,1,0,0,0,0|1,0,1]=4 467 B6R0.4 CCSCC(=O)C 1458a_100000230394_200000210301 [1,1,0,0,0,0|2,0,0]=4 468 B6R0.4 CCSCC(=O)N 62a_100000210202_100000747473 [1,1,0,0,0,0|2,0,0]=4 469 B6R0.4 CCSCC(=O)N 62a_100000747473_100000210202 [1,1,0,0,0,0|2,0,0]=4 470 B6R0.4 CCSCC(=O)[13CH3] 1458a_100000230394_200025704644 [1,1,0,0,0,0|2,0,0]=4 471 B6R0.4 CCSCC(=O)[O-] 62a_100000210202_100020667443 [1,1,0,0,0,0|1,0,1]=4 472 B6R0.4 CCSCC(=O)[O-] 62a_100020667443_100000210202 [1,1,0,0,0,0|1,0,1]=4 473 B6R0.4 CNCCC(=O)C 7a_106832991635_100000053229 [1,1,0,0,0,0|2,0,0]=4 474 B6R0.4 CNCCC(=O)N 2230a_106832991635_100000744528 [1,1,0,0,0,0|2,0,0]=4 475 B6R0.4 CNCCC(=O)N 34a_100102657272_100000731001 [1,1,0,0,0,0|2,0,0]=4 476 B6R0.4 CNCCC(=O)N 7a_106832991635_100000744528 [1,1,0,0,0,0|2,0,0]=4 477 B6R0.4 CNOCC(=O)O 269956a_100000106656_200000210301 [1,1,0,0,0,0|2,0,0]=4 478 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [1,1,0,0,0,0|1,0,0]=3 479 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [1,1,0,0,0,0|1,0,0]=3 480 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [1,1,0,0,0,0|1,0,0]=3 481 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [1,1,0,0,0,0|1,0,0]=3 482 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [1,1,0,0,0,0|1,0,0]=3 483 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [1,1,0,0,0,0|1,0,0]=3 484 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [1,1,0,0,0,0|1,0,0]=3 485 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [1,1,0,0,0,0|1,0,0]=3 486 B6R0.4 COCCC(C)O 34a_100138415774_100012276601 [1,1,0,0,0,0|1,0,1]=4 487 B6R0.4 COCOC(=O)C 34a_100138415774_100009813279 [1,1,0,0,0,0|2,0,0]=4 488 B6R0.4 CSCCC(=O)C 1458a_100000070787_100000751147 [1,1,0,0,0,0|1,1,0]=4 489 B6R0.4 CSCCC(=O)C 1458a_100000174002_200000210301 [1,1,0,0,0,0|1,1,0]=4 490 B6R0.4 CSCCC(=O)C 62a_100000053229_200000210301 [1,1,0,0,0,0|1,1,0]=4 491 B6R0.4 CSCCC(=O)C 62a_200000210301_100000053229 [1,1,0,0,0,0|1,1,0]=4 492 B6R0.4 CSCCC(=O)N 62a_100000744528_200000210301 [1,1,0,0,0,0|1,1,0]=4 493 B6R0.4 CSCCC(=O)N 62a_200000210301_100000744528 [1,1,0,0,0,0|1,1,0]=4 494 B6R0.4 CSCCC(=O)[13CH3] 1458a_100000174002_200025704644 [1,1,0,0,0,0|1,1,0]=4 495 B6R0.4 NC(=O)CSCF 62a_100000747473_100015361967 [1,1,0,0,0,0|2,0,0]=4 496 B6R0.4 NC(=O)CSCF 62a_100015361967_100000747473 [1,1,0,0,0,0|2,0,0]=4 497 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,1,0,0,0,0|1,0,0]=3 498 B6R0.4 O=C([O-])CSCF 62a_100015361967_100020667443 [1,1,0,0,0,0|1,0,1]=4 499 B6R0.4 O=C([O-])CSCF 62a_100020667443_100015361967 [1,1,0,0,0,0|1,0,1]=4 500 B6R0.4 [13CH3]C(=O)C#CCO 1458a_100000049017_200025704644 [1,1,0,0,0,0|1,0,1]=4 501 B6R0.4 [13CH3]C(=O)CCC#N 1458a_100011934036_200025704644 [1,1,0,0,0,0|2,0,0]=4 502 B6R0.4 [13CH3]NOCC(=O)O 269956a_100000106656_200025704644 [1,1,0,0,0,0|2,0,0]=4 503 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [1,1,0,0,0,0|1,0,0]=3 504 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [1,1,0,0,0,0|1,0,0]=3 505 B6R0.4 [13CH3]SCCC(=O)N 62a_100000744528_200025704644 [1,1,0,0,0,0|1,1,0]=4 506 B6R0.4 [13CH3]SCCC(=O)N 62a_200025704644_100000744528 [1,1,0,0,0,0|1,1,0]=4 507 B6R0.9 C=C[C@@H](CO)NC 2230a_100016989147_200000210301 [1,1,0,0,0,0|1,0,0]=3 508 B6R0.9 C=C[C@@H](CO)NC 34a_100016989147_200000210301 [1,1,0,0,0,0|1,0,0]=3 509 B6R0.9 C=C[C@@H](CO)N[13CH3] 2230a_100016989147_200025704644 [1,1,0,0,0,0|1,0,0]=3 510 B6R0.9 C=C[C@@H](CO)N[13CH3] 34a_100016989147_200025704644 [1,1,0,0,0,0|1,0,0]=3 511 B6R0.9 CC[C@@H](CO)NC 2230a_100000709445_200000210301 [1,1,0,0,0,0|1,0,1]=4 512 B6R0.9 CC[C@@H](CO)N[13CH3] 2230a_100000709445_200025704644 [1,1,0,0,0,0|1,0,1]=4 513 B6R0.9 CNC(C=O)C=O 2230a_106832991635_100000736813 [1,1,0,0,0,0|0,0,2]=4 514 B6R0.9 CNC(C=O)C=O 34a_100102657272_100000736813 [1,1,0,0,0,0|0,0,2]=4 515 B6R0.9 CNC(CO)CO 2230a_100000759517_200000210301 [1,1,0,0,0,0|0,0,1]=3 516 B6R0.9 [13CH3]NC(CO)CO 2230a_100000759517_200025704644 [1,1,0,0,0,0|0,0,1]=3 517 B6R0.7 CC(=O)C(C)(C)C 1458a_106744555173_200000210301 [1,1,0,0,0,0|2,0,0]=4 518 B6R0.7 CC(=O)C(C)(C)F 1458a_100000765255_200000210301 [1,1,0,0,0,0|2,0,0]=4 519 B6R0.7 CC(=O)C(C)(C)O 1458a_100000242741_200000210301 [1,1,0,0,0,0|2,0,0]=4 520 B6R0.7 CC(C)(C)C(=O)[13CH3] 1458a_106744555173_200025704644 [1,1,0,0,0,0|2,0,0]=4 521 B6R0.7 CC(C)(F)C(=O)[13CH3] 1458a_100000765255_200025704644 [1,1,0,0,0,0|2,0,0]=4 522 B6R0.7 CC(C)(O)C(=O)[13CH3] 1458a_100000242741_200025704644 [1,1,0,0,0,0|2,0,0]=4 523 B8R0.2 CC(=O)N(C)C(C)CO 240690a_100000693034_100015343762 [0,1,0,0,0,1|2,0,0]=4 524 B8R0.2 CC(=O)N(C)C(C)CO 527a_100000693034_100103153847 [0,1,0,0,0,1|2,0,0]=4 525 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200000210301 [0,1,0,0,0,1|2,0,0]=4 526 B8R0.2 [13CH3]C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200025704644 [0,1,0,0,0,1|2,0,0]=4 527 B8R0.5 CC(=O)N[C@H](C)CCO 240690a_100000706166_100015343762 [0,1,0,0,0,1|2,0,0]=4 528 B8R0.5 CC(=O)N[C@H](C)CCO 527a_100000706166_100103153847 [0,1,0,0,0,1|2,0,0]=4 529 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [0,1,0,0,0,1|2,0,0]=4 530 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [0,1,0,0,0,1|2,0,0]=4 531 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [0,1,0,0,0,1|2,0,0]=4 532 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [0,1,0,0,0,1|2,0,0]=4 533 B8R0.5 COC[C@@H](C)NC(=O)C 11a_100000764878_100015343762 [0,1,0,0,0,1|2,0,0]=4 534 B8R0.5 COC[C@@H](C)NC(=O)C 1626a_100000764878_100015343762 [0,1,0,0,0,1|2,0,0]=4 535 B8R0.5 COC[C@@H](C)NC(=O)C 240690a_100000764878_100015343762 [0,1,0,0,0,1|2,0,0]=4 536 B8R0.5 COC[C@@H](C)NC(=O)C 527a_100000764878_100103153847 [0,1,0,0,0,1|2,0,0]=4 537 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [0,1,0,0,0,1|2,0,0]=4 538 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [0,1,0,0,0,1|2,0,0]=4 539 B8R0.16 C=C[C@@H](CO)NC(=O)C 240690a_100016989147_100015343762 [0,1,0,0,0,1|2,0,0]=4 540 B8R0.16 C=C[C@@H](CO)NC(=O)C 527a_100016989147_100103153847 [0,1,0,0,0,1|2,0,0]=4 541 B8R0.16 CC(=O)NC(CO)CO 240690a_100000759517_100015343762 [0,1,0,0,0,1|2,0,0]=4 542 B8R0.16 CC(=O)NC(CO)CO 527a_100000759517_100103153847 [0,1,0,0,0,1|2,0,0]=4 543 B8R0.16 CC[C@@H](CO)NC(=O)C 240690a_100000709445_100015343762 [0,1,0,0,0,1|2,0,0]=4 544 B8R0.16 CC[C@@H](CO)NC(=O)C 527a_100000709445_100103153847 [0,1,0,0,0,1|2,0,0]=4 545 B8R0.16 CC[C@H](CC(=O)O)NC 269956a_100016995926_200000210301 [0,1,0,0,0,1|1,0,0]=3 546 B8R0.16 CC[C@H](CC(=O)O)N[13CH3] 269956a_100016995926_200025704644 [0,1,0,0,0,1|1,0,0]=3 547 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,1,0,0,0,1|0,0,0]=2 548 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,1,0,0,0,1|0,0,0]=2 549 B8R0.19 C#CC(=O)C[C@@H](C)CO 1458a_100000211873_100000059175 [0,1,0,0,0,1|2,0,0]=4 550 B8R0.19 C=CC(=O)C[C@@H](C)CO 1458a_100000185746_100000059175 [0,1,0,0,0,1|2,0,0]=4 551 B8R0.19 C=CC(=O)N[C@H](C)CO 240690a_100000737577_200121576911 [0,1,0,0,0,1|2,0,0]=4 552 B8R0.19 CCC(=O)C[C@@H](C)CO 1458a_100000210414_100000059175 [0,1,0,0,0,1|2,0,0]=4 553 B8R0.19 CCC(=O)N[C@H](C)CO 240690a_100000737577_100000210414 [0,1,0,0,0,1|2,0,0]=4 554 B8R0.19 CCC(=O)N[C@H](C)CO 527a_100000737577_100000210414 [0,1,0,0,0,1|2,0,0]=4 555 B8R0.19 CCC(C)CC(=O)CO 1458a_100000210174_100000748023 [0,1,0,0,0,1|2,0,0]=4 556 B8R0.19 CCC(C)NC(=O)CO 240690a_100000209981_100000210174 [0,1,0,0,0,1|2,0,0]=4 557 B8R0.19 CCC(C)NC(=O)CO 527a_100000209981_100000210174 [0,1,0,0,0,1|2,0,0]=4 558 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,1,0,0,0,1|2,0,0]=4 559 B8R0.19 CC[C@H](C)CC(=O)CO 1458a_100000210174_100009816398 [0,1,0,0,0,1|2,0,0]=4 560 B8R0.19 CNC(=O)N[C@H](C)CO 2708a_100102657272_100000737577 [0,1,0,0,0,1|2,0,0]=4 561 B8R0.19 CNC(=O)N[C@H](C)CO 273464a_100000737577_100102657272 [0,1,0,0,0,1|2,0,0]=4 562 B8R0.19 CNC(=O)N[C@H](C)CO 512a_100000737577_100102657272 [0,1,0,0,0,1|2,0,0]=4 563 B8R0.19 CNC(=O)N[C@H](C)CO 512a_106832991638_100000737577 [0,1,0,0,0,1|2,0,0]=4 564 B8R0.19 COC(=O)CC(=O)CO 1458a_100000210174_100000747449 [0,1,0,0,0,1|1,0,1]=4 565 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,1,0,0,0,1|1,0,0]=3 566 B8R0.19 C[C@H](CF)NC(=O)CO 240690a_100102880703_100000210174 [0,1,0,0,0,1|2,0,0]=4 567 B8R0.19 C[C@H](CF)NC(=O)CO 527a_100102880703_100000210174 [0,1,0,0,0,1|2,0,0]=4 568 B8R0.19 C[C@H](CO)NC(=O)CO 240690a_100000737577_100000210174 [0,1,0,0,0,1|1,0,0]=3 569 B8R0.19 C[C@H](CO)NC(=O)CO 527a_100000737577_100000210174 [0,1,0,0,0,1|1,0,0]=3 570 B8R0.34 CC(=O)NC(C)(C)CO 240690a_100000210608_100015343762 [0,1,0,0,0,1|2,0,0]=4 571 B8R0.34 CC(=O)NC(C)(C)CO 527a_100020618417_100103153847 [0,1,0,0,0,1|2,0,0]=4 572 B8R0.3 C#CC(=O)C(C)CCO 1458a_100000211873_100009893172 [0,2,0,0,0,0|2,0,0]=4 573 B8R0.3 C#CC(=O)C(C)COC 1458a_100000211873_100000765312 [0,2,0,0,0,0|2,0,0]=4 574 B8R0.3 C#CCC(=O)C(O)CO 1458a_100011215603_100000184674 [0,2,0,0,0,0|2,0,0]=4 575 B8R0.3 C=C(COC)C(=O)OC 34a_100138415774_100009813391 [0,2,0,0,0,0|1,0,1]=4 576 B8R0.3 C=CC(=O)C(C)CCO 1458a_100000185746_100009893172 [0,2,0,0,0,0|2,0,0]=4 577 B8R0.3 C=CC(=O)C(C)COC 1458a_100000185746_100000765312 [0,2,0,0,0,0|2,0,0]=4 578 B8R0.3 C=CCC(=O)C(O)CO 1458a_100011215603_100000210623 [0,2,0,0,0,0|2,0,0]=4 579 B8R0.3 CC(CC#N)C(=O)CO 1458a_100000210174_100009813641 [0,2,0,0,0,0|2,0,0]=4 580 B8R0.3 CC(CCO)C(=O)CO 1458a_100000210174_100009893172 [0,2,0,0,0,0|1,0,0]=3 581 B8R0.3 CCC(=O)C(C)CCO 1458a_100000210414_100009893172 [0,2,0,0,0,0|2,0,0]=4 582 B8R0.3 CCC(=O)C(C)COC 1458a_100000210414_100000765312 [0,2,0,0,0,0|2,0,0]=4 583 B8R0.3 CCC(=O)C(C)COC 1458a_100000751857_100000210202 [0,2,0,0,0,0|2,0,0]=4 584 B8R0.3 CCC(C)C(=O)CCO 1458a_100011192722_100000211926 [0,2,0,0,0,0|2,0,0]=4 585 B8R0.3 CCC(C)C(=O)CCO 1458a_100011216618_100000758301 [0,2,0,0,0,0|2,0,0]=4 586 B8R0.3 CCC(C)C(=O)COC 1458a_100000210968_100000758301 [0,2,0,0,0,0|2,0,0]=4 587 B8R0.3 CCC(O)C(=O)CCO 1458a_100011196387_100000211926 [0,2,0,0,0,0|2,0,0]=4 588 B8R0.3 CCCC(=O)C(O)CO 1458a_100011215603_100000210303 [0,2,0,0,0,0|2,0,0]=4 589 B8R0.3 CCCC(C)C(=O)CO 1458a_100000210174_100000766640 [0,2,0,0,0,0|2,0,0]=4 590 B8R0.3 CCNC(=O)C(O)CO 240690a_100015525214_100011215603 [0,2,0,0,0,0|2,0,0]=4 591 B8R0.3 CCNC(C)C(=O)OC 2230a_100015525214_100000211248 [0,2,0,0,0,0|2,0,0]=4 592 B8R0.3 CCOC(C)C(=O)OC 34a_100011215400_100000210202 [0,2,0,0,0,0|2,0,0]=4 593 B8R0.3 CCOC(C)C(=O)OC 34a_100121572206_100000211248 [0,2,0,0,0,0|2,0,0]=4 594 B8R0.3 CCSC(C)C(=O)OC 62a_100000210202_100000211248 [0,2,0,0,0,0|2,0,0]=4 595 B8R0.3 CCSC(C)C(=O)OC 62a_100000211248_100000210202 [0,2,0,0,0,0|2,0,0]=4 596 B8R0.3 CN(CCO)C(=O)CO 240690a_100000210263_100000210174 [0,2,0,0,0,0|2,0,0]=4 597 B8R0.3 CN(CCO)C(=O)CO 527a_100000210263_100000210174 [0,2,0,0,0,0|2,0,0]=4 598 B8R0.3 CNC(=O)C(C)COC 11a_106832991635_100000751857 [0,2,0,0,0,0|2,0,0]=4 599 B8R0.3 CNC(=O)C(C)COC 1626a_100102657272_100000751857 [0,2,0,0,0,0|2,0,0]=4 600 B8R0.3 CNC(=O)C(C)COC 240690a_100102657272_100000751857 [0,2,0,0,0,0|2,0,0]=4 601 B8R0.3 CNC(=O)C(C)COC 527a_100102657272_100000751857 [0,2,0,0,0,0|2,0,0]=4 602 B8R0.3 CNCC(C)C(=O)OC 34a_100102657272_100000698445 [0,2,0,0,0,0|2,0,0]=4 603 B8R0.3 CNNC(=O)C(O)CO 22a_100016993582_100011215603 [0,2,0,0,0,0|2,0,0]=4 604 B8R0.3 COC(=O)C(C)CO[13CH3] 34a_100000749362_200025704644 [0,2,0,0,0,0|1,0,0]=3 605 B8R0.3 COC(=O)C(C)CO[13CH3] 7a_100000749362_200025704644 [0,2,0,0,0,0|1,0,0]=3 606 B8R0.3 COC(=O)C(C)CSC 62a_100000698445_200000210301 [0,2,0,0,0,0|1,1,0]=4 607 B8R0.3 COC(=O)C(C)CSC 62a_200000210301_100000698445 [0,2,0,0,0,0|1,1,0]=4 608 B8R0.3 COC(=O)C(C)CS[13CH3] 62a_100000698445_200025704644 [0,2,0,0,0,0|1,1,0]=4 609 B8R0.3 COC(=O)C(C)CS[13CH3] 62a_200025704644_100000698445 [0,2,0,0,0,0|1,1,0]=4 610 B8R0.3 COC(=O)C(C)OCF 34a_100011215400_100015361967 [0,2,0,0,0,0|2,0,0]=4 611 B8R0.3 COC(=O)C(C)SCF 62a_100000211248_100015361967 [0,2,0,0,0,0|2,0,0]=4 612 B8R0.3 COC(=O)C(C)SCF 62a_100015361967_100000211248 [0,2,0,0,0,0|2,0,0]=4 613 B8R0.3 COC(=O)C(F)CO[13CH3] 34a_200009849844_200025704644 [0,2,0,0,0,0|1,0,0]=3 614 B8R0.3 COC(=O)[C@H](N)CO[13CH3] 34a_100000003586_200025704644 [0,2,0,0,0,0|0,0,0]=2 615 B8R0.3 COCC(=O)C(=O)OC 34a_100138415774_100011610305 [0,2,0,0,0,0|1,0,1]=4 616 B8R0.3 COCC(C)C(=O)CF 1458a_100000751857_100015361967 [0,2,0,0,0,0|2,0,0]=4 617 B8R0.3 COCC(C)C(=O)CO 1458a_100000210174_100000765312 [0,2,0,0,0,0|1,0,0]=3 618 B8R0.3 COCC(C)C(=O)OC 34a_100000749362_200000210301 [0,2,0,0,0,0|1,0,0]=3 619 B8R0.3 COCC(C)C(=O)OC 34a_100138415774_100000698445 [0,2,0,0,0,0|1,0,0]=3 620 B8R0.3 COCC(C)C(=O)OC 7a_100000749362_200000210301 [0,2,0,0,0,0|1,0,0]=3 621 B8R0.3 COCC(F)C(=O)OC 34a_200009849844_200000210301 [0,2,0,0,0,0|1,0,0]=3 622 B8R0.3 COCC(N)C(=O)NN 34a_100016989258_200000210301 [0,2,0,0,0,0|1,0,0]=3 623 B8R0.3 COC[C@@H](N)C(=O)OC 34a_100000003586_200000210301 [0,2,0,0,0,0|0,0,0]=2 624 B8R0.3 N#CCC(=O)C(O)CO 1458a_100011215603_100011214920 [0,2,0,0,0,0|2,0,0]=4 625 B8R0.3 O=C(CCF)C(O)CO 1458a_100011215603_100011217306 [0,2,0,0,0,0|2,0,0]=4 626 B8R0.3 O=C(CCO)C(O)CO 1458a_100011215603_100000211926 [0,2,0,0,0,0|1,0,0]=3 627 B8R0.3 [13CH3]OCC(N)C(=O)NN 34a_100016989258_200025704644 [0,2,0,0,0,0|1,0,0]=3 628 B8R0.8 C#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000184674 [0,2,0,0,0,0|2,0,0]=4 629 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,2,0,0,0,0|2,0,0]=4 630 B8R0.8 CC(=O)C(C)COCF 34a_100000032740_100015361967 [0,2,0,0,0,0|2,0,0]=4 631 B8R0.8 CC(=O)C(C)COCF 7a_100000032740_100015361967 [0,2,0,0,0,0|2,0,0]=4 632 B8R0.8 CC(=O)C(C)NCCO 2230a_100016997473_100009814033 [0,2,0,0,0,0|2,0,0]=4 633 B8R0.8 CC(=O)C(C)OCCO 34a_100000212229_100000211926 [0,2,0,0,0,0|2,0,0]=4 634 B8R0.8 CC(=O)C(C)SCCO 62a_100000211926_100009814033 [0,2,0,0,0,0|2,0,0]=4 635 B8R0.8 CC(=O)C(C)SCCO 62a_100009814033_100000211926 [0,2,0,0,0,0|2,0,0]=4 636 B8R0.8 CC(CNCF)C(=O)O 269956a_100000749485_100015361967 [0,2,0,0,0,0|2,0,0]=4 637 B8R0.8 CC(NCCO)C(=O)N 2230a_100016997473_100000702099 [0,2,0,0,0,0|2,0,0]=4 638 B8R0.8 CC(NCCO)C(=O)N 34a_100016990907_100000702099 [0,2,0,0,0,0|2,0,0]=4 639 B8R0.8 CC(SCCO)C(=O)N 62a_100000211926_100000702099 [0,2,0,0,0,0|2,0,0]=4 640 B8R0.8 CC(SCCO)C(=O)N 62a_100000702099_100000211926 [0,2,0,0,0,0|2,0,0]=4 641 B8R0.8 CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210207 [0,2,0,0,0,0|2,0,0]=4 642 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [0,2,0,0,0,0|2,0,0]=4 643 B8R0.8 CCNCC(F)C(=O)O 269956a_100000084737_100000210202 [0,2,0,0,0,0|2,0,0]=4 644 B8R0.8 CCOCC(C)C(=O)C 34a_100000032740_100000210202 [0,2,0,0,0,0|2,0,0]=4 645 B8R0.8 CCOCC(C)C(=O)C 7a_100000032740_100000210202 [0,2,0,0,0,0|2,0,0]=4 646 B8R0.8 CCOC[C@H](N)C(=O)N 34a_100000729942_100000210202 [0,2,0,0,0,0|1,0,0]=3 647 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,2,0,0,0,0|1,0,0]=3 648 B8R0.8 COCN[C@H](C)C(=O)N 2230a_100000119354_100000766300 [0,2,0,0,0,0|2,0,0]=4 649 B8R0.8 COCSC(C)C(=O)C 62a_100000766300_100009814033 [0,2,0,0,0,0|2,0,0]=4 650 B8R0.8 COCSC(C)C(=O)C 62a_100009814033_100000766300 [0,2,0,0,0,0|2,0,0]=4 651 B8R0.8 COCSC(C)C(=O)N 62a_100000702099_100000766300 [0,2,0,0,0,0|2,0,0]=4 652 B8R0.8 COCSC(C)C(=O)N 62a_100000766300_100000702099 [0,2,0,0,0,0|2,0,0]=4 653 B8R0.8 COCSC(F)C(=O)N 62a_100000766300_100009813875 [0,2,0,0,0,0|2,0,0]=4 654 B8R0.8 COCSC(F)C(=O)N 62a_100009813875_100000766300 [0,2,0,0,0,0|2,0,0]=4 655 B8R0.8 COCSC(F)C(=O)[O-] 62a_100000766300_100020610796 [0,2,0,0,0,0|1,0,1]=4 656 B8R0.8 COCSC(F)C(=O)[O-] 62a_100020610796_100000766300 [0,2,0,0,0,0|1,0,1]=4 657 B8R0.8 CSCN[C@@H](C)C(=O)O 269956a_100000743915_100011218213 [0,2,0,0,0,0|1,1,0]=4 658 B8R0.8 C[C@@H](NCCO)C(=O)N 2230a_100000119354_100000211926 [0,2,0,0,0,0|2,0,0]=4 659 B8R0.8 C[C@@H](NCCO)C(=O)N 34a_100000119354_100000211926 [0,2,0,0,0,0|2,0,0]=4 660 B8R0.8 C[C@@H](OCCO)C(=O)N 34a_100000731257_100000211926 [0,2,0,0,0,0|2,0,0]=4 661 B8R0.8 C[C@@H](OCCO)C(=O)N 7a_100000731257_100000211926 [0,2,0,0,0,0|2,0,0]=4 662 B8R0.8 C[C@H](NCC#N)C(=O)O 269956a_100000743915_100011215382 [0,2,0,0,0,0|2,0,0]=4 663 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,2,0,0,0,0|1,0,1]=4 664 B8R0.8 C[C@H](NCCF)C(=O)O 269956a_100000743915_100011217306 [0,2,0,0,0,0|2,0,0]=4 665 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,2,0,0,0,0|1,0,0]=3 666 B8R0.8 C[C@H](OCCO)C(=O)[O-] 7a_217856618621_100000211926 [0,2,0,0,0,0|1,0,1]=4 667 B8R0.8 NC(=O)C(F)NCCO 2230a_100016997473_100009813875 [0,2,0,0,0,0|2,0,0]=4 668 B8R0.8 NC(=O)C(F)NCCO 34a_100016990907_100009813875 [0,2,0,0,0,0|2,0,0]=4 669 B8R0.8 NC(=O)C(F)SCCO 62a_100000211926_100009813875 [0,2,0,0,0,0|2,0,0]=4 670 B8R0.8 NC(=O)C(F)SCCO 62a_100009813875_100000211926 [0,2,0,0,0,0|2,0,0]=4 671 B8R0.8 NC(=O)[C@@H](N)COCF 34a_100000729942_100015361967 [0,2,0,0,0,0|1,0,0]=3 672 B8R0.8 O=C(O)C(F)CNCF 269956a_100000084737_100015361967 [0,2,0,0,0,0|2,0,0]=4 673 B8R0.8 O=C([O-])C(F)NCCO 34a_100016990907_100020610796 [0,2,0,0,0,0|1,0,1]=4 674 B8R0.8 O=C([O-])C(F)SCCO 62a_100000211926_100020610796 [0,2,0,0,0,0|1,0,1]=4 675 B8R0.8 O=C([O-])C(F)SCCO 62a_100020610796_100000211926 [0,2,0,0,0,0|1,0,1]=4 676 B8R0.12 CC(C)(CN[13CH3])C(=O)O 269956a_100000693527_200025704644 [0,2,0,0,0,0|2,0,0]=4 677 B8R0.12 CNCC(C)(C)C(=O)O 269956a_100000693527_200000210301 [0,2,0,0,0,0|2,0,0]=4 678 B8R0.12 CNCC(F)(F)C(=O)O 269956a_100000734215_200000210301 [0,2,0,0,0,0|2,0,0]=4 679 B8R0.12 COCC(C)(C)C(=O)N 34a_100138415774_200009895572 [0,2,0,0,0,0|2,0,0]=4 680 B8R0.12 [13CH3]NCC(F)(F)C(=O)O 269956a_100000734215_200025704644 [0,2,0,0,0,0|2,0,0]=4 681 B8R0.15 C=C[C@H](NCC)C(=O)O 269956a_100016992060_100000210202 [0,2,0,0,0,0|1,0,1]=4 682 B8R0.15 C=C[C@H](NCF)C(=O)O 269956a_100016992060_100015361967 [0,2,0,0,0,0|1,0,1]=4 683 B8R0.15 CCC(NCF)C(=O)N 34a_100000733705_100015361967 [0,2,0,0,0,0|2,0,0]=4 684 B8R0.15 CCC[C@H](NC)C(=O)N 2230a_100000729256_200000210301 [0,2,0,0,0,0|2,0,0]=4 685 B8R0.15 CCC[C@H](NC)C(=O)N 34a_100000729256_200000210301 [0,2,0,0,0,0|2,0,0]=4 686 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [0,2,0,0,0,0|1,0,0]=3 687 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 2230a_100000729256_200025704644 [0,2,0,0,0,0|2,0,0]=4 688 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 34a_100000729256_200025704644 [0,2,0,0,0,0|2,0,0]=4 689 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [0,2,0,0,0,0|1,0,0]=3 690 B8R0.15 CCNC(CC)C(=O)N 2230a_100000733705_100000210202 [0,2,0,0,0,0|2,0,0]=4 691 B8R0.15 CCNC(CC)C(=O)N 2230a_100015525214_100000750255 [0,2,0,0,0,0|2,0,0]=4 692 B8R0.15 CCNC(CC)C(=O)N 34a_100000733705_100000210202 [0,2,0,0,0,0|2,0,0]=4 693 B8R0.15 CCNC(CO)C(=O)O 269956a_100000187304_100000210202 [0,2,0,0,0,0|0,0,0]=2 694 B8R0.15 CCN[C@@H](CO)C(=O)N 2230a_100000729942_100000210202 [0,2,0,0,0,0|1,0,0]=3 695 B8R0.15 CCN[C@@H](CO)C(=O)N 34a_100000729942_100000210202 [0,2,0,0,0,0|1,0,0]=3 696 B8R0.15 CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210202 [0,2,0,0,0,0|1,0,0]=3 697 B8R0.15 CCN[C@H](CO)[C@@H](C)O 2230a_100015196842_100000210202 [0,2,0,0,0,0|1,0,1]=4 698 B8R0.15 CCN[C@H](CO)[C@@H](C)O 34a_100015196842_100000210202 [0,2,0,0,0,0|1,0,1]=4 699 B8R0.15 CC[C@@H](NCF)C(=O)O 269956a_100000747097_100015361967 [0,2,0,0,0,0|1,0,0]=3 700 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [0,2,0,0,0,0|0,1,0]=3 701 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [0,2,0,0,0,0|0,1,0]=3 702 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [0,2,0,0,0,0|0,0,0]=2 703 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [0,2,0,0,0,0|0,0,0]=2 704 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [0,2,0,0,0,0|0,1,0]=3 705 B8R0.15 C[C@@H](O)[C@@H](CO)NCF 34a_100015196842_100015361967 [0,2,0,0,0,0|1,0,1]=4 706 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [0,2,0,0,0,0|0,1,0]=3 707 B8R0.15 NC(=O)[C@H](CO)NCF 34a_100000729942_100015361967 [0,2,0,0,0,0|1,0,0]=3 708 B8R0.15 O=C(O)C(CO)NCF 269956a_100000187304_100015361967 [0,2,0,0,0,0|0,0,0]=2 709 B8R0.13 CC(C)(CO)C(=O)CF 1458a_100000749806_100015361967 [0,2,0,0,0,0|2,0,0]=4 710 B8R0.13 CCC(=O)C(C)(C)CO 1458a_100000749806_100000210202 [0,2,0,0,0,0|2,0,0]=4 711 B8R0.13 CNC(=O)C(C)(C)CO 1626a_100102657272_100000749806 [0,2,0,0,0,0|2,0,0]=4 712 B8R0.13 CNC(=O)C(C)(C)CO 240690a_100102657272_100000749806 [0,2,0,0,0,0|2,0,0]=4 713 B8R0.13 CNC(=O)C(C)(C)CO 527a_100102657272_100000749806 [0,2,0,0,0,0|2,0,0]=4 714 B8R0.20 CCC(CC)C(=O)CO 1458a_100000210174_100000210505 [0,2,0,0,0,0|2,0,0]=4 715 B8R0.20 CCC(NC)C(=O)OC 2230a_106832991635_100000235869 [0,2,0,0,0,0|1,0,0]=3 716 B8R0.20 CCC(NC)C(=O)OC 34a_100102657272_100000235869 [0,2,0,0,0,0|1,0,0]=3 717 B8R0.20 CCC(NC)C(=O)OC 7a_106832991635_100000742303 [0,2,0,0,0,0|1,0,0]=3 718 B8R0.20 CCC(OC)C(=O)OC 34a_100000695916_200000210301 [0,2,0,0,0,0|2,0,0]=4 719 B8R0.20 CCC(OC)C(=O)OC 34a_100138415774_100000235869 [0,2,0,0,0,0|2,0,0]=4 720 B8R0.20 CCC(OC)C(=O)OC 7a_100000695916_200000210301 [0,2,0,0,0,0|2,0,0]=4 721 B8R0.20 CCC(O[13CH3])C(=O)OC 34a_100000695916_200025704644 [0,2,0,0,0,0|2,0,0]=4 722 B8R0.20 CCC(O[13CH3])C(=O)OC 7a_100000695916_200025704644 [0,2,0,0,0,0|2,0,0]=4 723 B8R0.20 CCC(SC)C(=O)OC 62a_100000235869_200000210301 [0,2,0,0,0,0|2,0,0]=4 724 B8R0.20 CCC(SC)C(=O)OC 62a_200000210301_100000235869 [0,2,0,0,0,0|2,0,0]=4 725 B8R0.20 CCC(S[13CH3])C(=O)OC 62a_100000235869_200025704644 [0,2,0,0,0,0|2,0,0]=4 726 B8R0.20 CCC(S[13CH3])C(=O)OC 62a_200025704644_100000235869 [0,2,0,0,0,0|2,0,0]=4 727 B8R0.20 CC[C@H](NC)C(=O)NC 2230a_106657271573_200000210301 [0,2,0,0,0,0|2,0,0]=4 728 B8R0.20 CC[C@H](NC)C(=O)NC 34a_106657271573_200000210301 [0,2,0,0,0,0|2,0,0]=4 729 B8R0.20 CC[C@H](N[13CH3])C(=O)NC 2230a_106657271573_200025704644 [0,2,0,0,0,0|2,0,0]=4 730 B8R0.20 CC[C@H](N[13CH3])C(=O)NC 34a_106657271573_200025704644 [0,2,0,0,0,0|2,0,0]=4 731 B8R0.20 CNC(C=O)C(=O)OC 34a_100102657272_100000046368 [0,2,0,0,0,0|0,0,2]=4 732 B8R0.20 CNC(CO)C(=O)OC 34a_100102657272_100012276630 [0,2,0,0,0,0|0,0,0]=2 733 B8R0.20 CNC(OC)C(=O)OC 34a_100102657272_100000101307 [0,2,0,0,0,0|2,0,0]=4 734 B8R0.20 COC(=O)C(CN)OC 34a_100000695228_200000210301 [0,2,0,0,0,0|2,0,0]=4 735 B8R0.20 COC(=O)C(CN)O[13CH3] 34a_100000695228_200025704644 [0,2,0,0,0,0|2,0,0]=4 736 B8R0.20 COC(=O)C(CO)OC 34a_100138415774_100012276630 [0,2,0,0,0,0|1,0,0]=3 737 B8R0.20 COC(=O)C(CO)SC 62a_100012276630_200000210301 [0,2,0,0,0,0|1,0,0]=3 738 B8R0.20 COC(=O)C(CO)SC 62a_200000210301_100012276630 [0,2,0,0,0,0|1,0,0]=3 739 B8R0.20 COC(=O)C(CO)S[13CH3] 62a_100012276630_200025704644 [0,2,0,0,0,0|1,0,0]=3 740 B8R0.20 COC(=O)C(CO)S[13CH3] 62a_200025704644_100012276630 [0,2,0,0,0,0|1,0,0]=3 741 B8R0.36 CC(=O)C(C)(CO)CO 1458a_100000693232_200000210301 [0,2,0,0,0,0|2,0,0]=4 742 B8R0.36 CC(CO)(CO)C(=O)[13CH3] 1458a_100000693232_200025704644 [0,2,0,0,0,0|2,0,0]=4 743 B8R0.36 CCC(C)(NC)C(=O)O 269956a_100025756313_200000210301 [0,2,0,0,0,0|1,0,0]=3 744 B8R0.36 CCC(C)(N[13CH3])C(=O)O 269956a_100025756313_200025704644 [0,2,0,0,0,0|1,0,0]=3 745 B8R0.18 CC(C)[C@@H](N[13CH3])C(=O)O 269956a_100000745019_200025704644 [0,2,0,0,0,0|1,0,0]=3 746 B8R0.18 CC(O)C(N[13CH3])C(=O)O 269956a_100000185852_200025704644 [0,2,0,0,0,0|0,0,0]=2 747 B8R0.18 CCC(C(=O)C)C(=O)N 1458a_100000070787_100000750255 [0,2,0,0,0,0|2,0,0]=4 748 B8R0.18 CCC(C(=O)C)N(C)C 1458a_100000689100_200000210301 [0,2,0,0,0,0|2,0,0]=4 749 B8R0.18 CCC(C(=O)N)N(C)C 2230a_100102631434_100000750255 [0,2,0,0,0,0|2,0,0]=4 750 B8R0.18 CCC(C(=O)N)N(C)C 269982a_100102631434_100000750255 [0,2,0,0,0,0|2,0,0]=4 751 B8R0.18 CCC(C(=O)[13CH3])N(C)C 1458a_100000689100_200025704644 [0,2,0,0,0,0|2,0,0]=4 752 B8R0.18 CC[C@@H](C(=O)N)N(C)C 2230a_103436537554_200000210301 [0,2,0,0,0,0|2,0,0]=4 753 B8R0.18 CC[C@@H](C(=O)N)N(C)C 269982a_103436537554_200000210301 [0,2,0,0,0,0|2,0,0]=4 754 B8R0.18 CC[C@@H](C(=O)N)N(C)[13CH3] 2230a_103436537554_200025704644 [0,2,0,0,0,0|2,0,0]=4 755 B8R0.18 CC[C@@H](C(=O)N)N(C)[13CH3] 269982a_103436537554_200025704644 [0,2,0,0,0,0|2,0,0]=4 756 B8R0.18 CN(C)[C@@H](CO)C(=O)O 269956a_100015362447_200000210301 [0,2,0,0,0,0|0,0,0]=2 757 B8R0.18 CN([13CH3])[C@@H](CO)C(=O)O 269956a_100015362447_200025704644 [0,2,0,0,0,0|0,0,0]=2 758 B8R0.18 CNC(C(=O)N)C(C)C 34a_100102657272_100000230017 [0,2,0,0,0,0|2,0,0]=4 759 B8R0.18 CNC(C(=O)N)C(C)C 7a_106832991635_100000230017 [0,2,0,0,0,0|2,0,0]=4 760 B8R0.18 CNC(C(=O)O)C(C)O 269956a_100000185852_200000210301 [0,2,0,0,0,0|0,0,0]=2 761 B8R0.18 CN[C@@H](C(=O)O)C(C)C 269956a_100000745019_200000210301 [0,2,0,0,0,0|1,0,0]=3 762 B8R0.18 CN[C@H](C(=O)N)[C@@H](C)O 2230a_100000003557_200000210301 [0,2,0,0,0,0|1,0,0]=3 763 B8R0.18 C[C@@H](O)[C@H](N[13CH3])C(=O)N 2230a_100000003557_200025704644 [0,2,0,0,0,0|1,0,0]=3 764 B6R1.11 CC(=O)C1CC1 1458a_100000210395_200000210301 [1,0,0,1,0,0|2,0,0]=4 765 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [1,0,0,1,0,0|1,0,0]=3 766 B6R1.11 [13CH3]C(=O)C1CC1 1458a_100000210395_200025704644 [1,0,0,1,0,0|2,0,0]=4 767 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [1,0,0,1,0,0|1,0,0]=3 768 B8R1.34 CC(=O)CC1COC1 1458a_100000070787_100010264016 [0,0,0,1,0,1|2,0,0]=4 769 B8R1.34 CC(=O)CC1COC1 1458a_100000687760_200000210301 [0,0,0,1,0,1|2,0,0]=4 770 B8R1.34 CC(=O)NC1COC1 11a_100016991112_100015343762 [0,0,0,1,0,1|2,0,0]=4 771 B8R1.34 CC(=O)NC1COC1 1626a_100016991112_100015343762 [0,0,0,1,0,1|2,0,0]=4 772 B8R1.34 CC(=O)NC1COC1 240690a_100016991112_100015343762 [0,0,0,1,0,1|2,0,0]=4 773 B8R1.34 CC(=O)NC1COC1 527a_100016991112_100103153847 [0,0,0,1,0,1|2,0,0]=4 774 B8R1.34 [13CH3]C(=O)CC1COC1 1458a_100000687760_200025704644 [0,0,0,1,0,1|2,0,0]=4 775 B8R1.42 CC(=O)CC1(CO1)C 1458a_100000070787_100000760498 [0,0,0,1,0,1|2,0,0]=4 776 B8R1.7 CC(=O)C1CCOC1 1458a_100000070787_100000690089 [0,1,0,1,0,0|2,0,0]=4 777 B8R1.7 CC(=O)C1CCOC1 1458a_100011219752_200000210301 [0,1,0,1,0,0|2,0,0]=4 778 B8R1.7 [13CH3]C(=O)C1CCOC1 1458a_100011219752_200025704644 [0,1,0,1,0,0|2,0,0]=4 779 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [0,1,0,1,0,0|1,0,1]=4 780 B8R1.23 CC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200000210301 [0,1,0,1,0,0|2,0,0]=4 781 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [0,1,0,1,0,0|1,0,1]=4 782 B8R1.23 [13CH3]C(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200025704644 [0,1,0,1,0,0|2,0,0]=4 783 B8R1.78 CC(=O)C1(COC1)C 1458a_100000094709_200000210301 [0,1,0,1,0,0|2,0,0]=4 784 B8R1.78 CC(=O)C1(COC1)O 1458a_100010273515_200000210301 [0,1,0,1,0,0|2,0,0]=4 785 B8R1.78 CC1(COC1)C(=O)[13CH3] 1458a_100000094709_200025704644 [0,1,0,1,0,0|2,0,0]=4 786 B8R1.78 [13CH3]C(=O)C1(COC1)O 1458a_100010273515_200025704644 [0,1,0,1,0,0|2,0,0]=4 787 B8R1.11 CNC1CCCC1=O 2230a_106832991635_100000211823 [0,1,0,1,0,0|2,0,0]=4 788 B8R1.11 CNC1CCCC1=O 34a_100102657272_100000709159 [0,1,0,1,0,0|2,0,0]=4 789 B8R1.11 CNC1CCCC1=O 7a_106832991635_100000211823 [0,1,0,1,0,0|2,0,0]=4 790 B8R1.11 CNC1CCNC1=O 2230a_100016995588_200000210301 [0,1,0,1,0,0|2,0,0]=4 791 B8R1.11 CNC1CCNC1=O 34a_100016995588_200000210301 [0,1,0,1,0,0|2,0,0]=4 792 B8R1.11 CNC1CCOC1=O 2230a_106832991635_100000211211 [0,1,0,1,0,0|1,0,0]=3 793 B8R1.11 CNC1CCOC1=O 34a_100102657272_100000211211 [0,1,0,1,0,0|1,0,0]=3 794 B8R1.11 CNC1CCOC1=O 7a_106832991635_100000211211 [0,1,0,1,0,0|1,0,0]=3 795 B8R1.11 CNC1COCC1O 34a_100102657272_200000725654 [0,1,0,1,0,0|1,0,1]=4 796 B8R1.11 CNC1COCC1O 7a_106832991635_200000725654 [0,1,0,1,0,0|1,0,1]=4 797 B8R1.11 CN[C@@H]1CONC1=O 2230a_100000765999_200000210301 [0,1,0,1,0,0|1,0,0]=3 798 B8R1.11 CN[C@@H]1CONC1=O 34a_100000765999_200000210301 [0,1,0,1,0,0|1,0,0]=3 799 B8R1.11 CN[C@H]1COC[C@@H]1O 2230a_100015191717_200000210301 [0,1,0,1,0,0|1,0,1]=4 800 B8R1.11 COC1CCOC1=O 34a_100138415774_100000211211 [0,1,0,1,0,0|2,0,0]=4 801 B8R1.11 CO[C@H]1COC[C@@H]1N 34a_100015191717_200000210301 [0,1,0,1,0,0|1,0,1]=4 802 B8R1.11 CSC1CCOC1=O 62a_100000211211_200000210301 [0,1,0,1,0,0|2,0,0]=4 803 B8R1.11 CSC1CCOC1=O 62a_200000210301_100000211211 [0,1,0,1,0,0|2,0,0]=4 804 B8R1.11 [13CH3]NC1CCNC1=O 2230a_100016995588_200025704644 [0,1,0,1,0,0|2,0,0]=4 805 B8R1.11 [13CH3]NC1CCNC1=O 34a_100016995588_200025704644 [0,1,0,1,0,0|2,0,0]=4 806 B8R1.11 [13CH3]N[C@@H]1CONC1=O 2230a_100000765999_200025704644 [0,1,0,1,0,0|1,0,0]=3 807 B8R1.11 [13CH3]N[C@@H]1CONC1=O 34a_100000765999_200025704644 [0,1,0,1,0,0|1,0,0]=3 808 B8R1.11 [13CH3]N[C@H]1COC[C@@H]1O 2230a_100015191717_200025704644 [0,1,0,1,0,0|1,0,1]=4 809 B8R1.11 [13CH3]O[C@H]1COC[C@@H]1N 34a_100015191717_200025704644 [0,1,0,1,0,0|1,0,1]=4 810 B8R1.11 [13CH3]SC1CCOC1=O 62a_100000211211_200025704644 [0,1,0,1,0,0|2,0,0]=4 811 B8R1.11 [13CH3]SC1CCOC1=O 62a_200025704644_100000211211 [0,1,0,1,0,0|2,0,0]=4 812 B8R1.38 C#CC(=O)C1COC1 1458a_100000211873_100000687716 [0,1,0,1,0,0|2,0,0]=4 813 B8R1.38 C=CC(=O)C1COC1 1458a_100000185746_100000687716 [0,1,0,1,0,0|2,0,0]=4 814 B8R1.38 CCC(=O)C1COC1 1458a_100000210414_100000687716 [0,1,0,1,0,0|2,0,0]=4 815 B8R1.38 CCC(=O)C1COC1 1458a_100000758290_100000210202 [0,1,0,1,0,0|2,0,0]=4 816 B8R1.38 CNC(=O)C1COC1 11a_106832991635_100000758290 [0,1,0,1,0,0|2,0,0]=4 817 B8R1.38 CNC(=O)C1COC1 1626a_100102657272_100000758290 [0,1,0,1,0,0|2,0,0]=4 818 B8R1.38 CNC(=O)C1COC1 240690a_100102657272_100000758290 [0,1,0,1,0,0|2,0,0]=4 819 B8R1.38 CNC(=O)C1COC1 527a_100102657272_100000758290 [0,1,0,1,0,0|2,0,0]=4 820 B8R1.38 O=C(CF)C1COC1 1458a_100000758290_100015361967 [0,1,0,1,0,0|2,0,0]=4 821 B8R1.38 O=C(CO)C1CCC1 1458a_100000210174_100000749161 [0,1,0,1,0,0|2,0,0]=4 822 B8R1.38 O=C(CO)C1COC1 1458a_100000210174_100000687716 [0,1,0,1,0,0|1,0,0]=3 823 B8R1.63 CC(=O)C1(CC1)CO 1458a_100012027107_200000210301 [0,1,0,1,0,0|2,0,0]=4 824 B8R1.63 CNC1(CC1)C(=O)N 2230a_100000687655_200000210301 [0,1,0,1,0,0|2,0,0]=4 825 B8R1.63 CNC1(CC1)C(=O)N 34a_100102657272_100010760883 [0,1,0,1,0,0|2,0,0]=4 826 B8R1.63 CNC1(CC1)C(=O)N 7a_106832991635_100010760883 [0,1,0,1,0,0|2,0,0]=4 827 B8R1.63 CNC1(CC1)C(=O)O 269956a_100000746478_200000210301 [0,1,0,1,0,0|1,0,0]=3 828 B8R1.63 [13CH3]C(=O)C1(CC1)CO 1458a_100012027107_200025704644 [0,1,0,1,0,0|2,0,0]=4 829 B8R1.63 [13CH3]NC1(CC1)C(=O)N 2230a_100000687655_200025704644 [0,1,0,1,0,0|2,0,0]=4 830 B8R1.63 [13CH3]NC1(CC1)C(=O)O 269956a_100000746478_200025704644 [0,1,0,1,0,0|1,0,0]=3 831 B8R0.9 CC(=O)COC(C)CO 34a_100000211253_100012180447 [0,0,0,0,0,2|2,0,0]=4 832 B8R0.9 CC(=O)NCC(C)CO 240690a_100000744482_100015343762 [0,0,0,0,0,2|2,0,0]=4 833 B8R0.9 CC(=O)NCC(C)CO 527a_100000744482_100103153847 [0,0,0,0,0,2|2,0,0]=4 834 B8R0.9 CC(=O)NC[C@@H](F)CO 240690a_100015665980_100015343762 [0,0,0,0,0,2|2,0,0]=4 835 B8R0.9 CC(=O)NC[C@@H](F)CO 527a_100015665980_100103153847 [0,0,0,0,0,2|2,0,0]=4 836 B8R0.9 CC(=O)NC[C@H](O)CO 240690a_100020644852_100015343762 [0,0,0,0,0,2|2,0,0]=4 837 B8R0.9 CC(=O)NC[C@H](O)CO 527a_100020644852_100103153847 [0,0,0,0,0,2|2,0,0]=4 838 B8R0.9 CC(CO)NCC(=O)N 2230a_100000711301_100012180447 [0,0,0,0,0,2|2,0,0]=4 839 B8R0.9 CC(CO)SCC(=O)N 62a_100012180447_100000747473 [0,0,0,0,0,2|2,0,0]=4 840 B8R0.9 CC(CO)SCC(=O)[O-] 62a_100012180447_100020667443 [0,0,0,0,0,2|1,0,1]=4 841 B8R0.9 CCC(C)NCC(=O)O 269956a_100016091260_100000758301 [0,0,0,0,0,2|2,0,0]=4 842 B8R0.9 C[C@H](CO)NCC(=O)N 2230a_100000737577_100000747473 [0,0,0,0,0,2|2,0,0]=4 843 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,0,0,0,0,2|1,0,0]=3 844 B8R0.9 C[C@H](CO)SCC(=O)N 62a_100000747473_100016084084 [0,0,0,0,0,2|2,0,0]=4 845 B8R0.9 C[C@H](CO)SCC(=O)N 62a_100016084084_100000747473 [0,0,0,0,0,2|2,0,0]=4 846 B8R0.9 C[C@H](CO)SCC(=O)[O-] 62a_100016084084_100020667443 [0,0,0,0,0,2|1,0,1]=4 847 B8R0.9 C[C@H](CO)SCC(=O)[O-] 62a_100020667443_100016084084 [0,0,0,0,0,2|1,0,1]=4