0 B6R0.3 C/C=C(\C)/C(=O)C 1458a_100020587367_200000210301 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.3 C/C=C(\C)/C(=O)[13CH3] 1458a_100020587367_200025704644 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.3 C=C(Br)C(=O)NC 11a_106832991635_100009813364 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.3 C=C(Br)C(=O)NC 1626a_100102657272_100009813364 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.3 C=C(C)C(=O)CC 1458a_100000185857_100000210202 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.3 C=C(C)C(=O)CF 1458a_100000185857_100015361967 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.3 C=C(C)C(=O)NC 11a_106832991635_100000185857 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.3 C=C(C)C(=O)NC 1626a_100102657272_100000185857 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.3 C=C(Cl)C(=O)NC 11a_106832991635_100000039160 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.3 C=C(Cl)C(=O)NC 1626a_100102657272_100000039160 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.3 C=C(F)C(=O)NC 11a_106832991635_100000036797 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.3 C=C(F)C(=O)NC 1626a_100102657272_100000036797 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [0,0,0,0,0,0|1,0,2]=3 13 B6R0.3 CC(C)C(=O)CF 1458a_100000210198_100015361967 [0,0,0,0,0,0|3,0,1]=4 14 B6R0.3 CC(C)C(=O)CO 1458a_100000210174_100000210206 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.3 CC(F)C(=O)CF 1458a_100000062450_100015361967 [0,0,0,0,0,0|3,0,1]=4 16 B6R0.3 CCC(=O)C(C)C 1458a_100000210198_100000210202 [0,0,0,0,0,0|3,0,1]=4 17 B6R0.3 CCC(=O)C(C)C 1458a_100000210414_100000210206 [0,0,0,0,0,0|3,0,1]=4 18 B6R0.3 CCC(=O)C(C)F 1458a_100000062450_100000210202 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.3 CCC(=O)C(O)O 1458a_100000233687_100000210202 [0,0,0,0,0,0|1,0,2]=3 20 B6R0.3 CCC(=O)N(C)C 11a_100102631434_100000210414 [0,0,0,0,0,0|4,0,0]=4 21 B6R0.3 CCC(=O)N(C)C 1626a_100102631434_100000210414 [0,0,0,0,0,0|4,0,0]=4 22 B6R0.3 CCC(=O)N(C)C 240690a_100102631434_100000210414 [0,0,0,0,0,0|4,0,0]=4 23 B6R0.3 CCC(=O)N(C)C 527a_100102631434_100000210414 [0,0,0,0,0,0|4,0,0]=4 24 B6R0.3 CCC(=O)[C@@H](C)O 1458a_100000717761_100000210202 [0,0,0,0,0,0|2,0,1]=3 25 B6R0.3 CCC(=O)[C@H](C)O 1458a_217856618621_100000210202 [0,0,0,0,0,0|2,0,1]=3 26 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [0,0,0,0,0,0|3,0,1]=4 27 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [0,0,0,0,0,0|3,0,1]=4 28 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [0,0,0,0,0,0|3,0,1]=4 29 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [0,0,0,0,0,0|2,0,2]=4 30 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [0,0,0,0,0,0|2,0,2]=4 31 B6R0.3 CCN(C)C(=O)C 11a_100000225621_100015343762 [0,0,0,0,0,0|4,0,0]=4 32 B6R0.3 CCN(C)C(=O)C 1626a_100000225621_100015343762 [0,0,0,0,0,0|4,0,0]=4 33 B6R0.3 CCN(C)C(=O)C 240690a_100000225621_100015343762 [0,0,0,0,0,0|4,0,0]=4 34 B6R0.3 CCN(C)C(=O)C 527a_100000225621_100103153847 [0,0,0,0,0,0|4,0,0]=4 35 B6R0.3 CN(C)C(=O)CO 240690a_100102631434_100000210174 [0,0,0,0,0,0|3,0,0]=3 36 B6R0.3 CN(C)C(=O)CO 527a_100102631434_100000210174 [0,0,0,0,0,0|3,0,0]=3 37 B6R0.3 CNC(=O)C(=O)C 1458a_100011218921_200000210301 [0,0,0,0,0,0|3,0,0]=3 38 B6R0.3 CNC(=O)C(=O)N 240690a_100102657272_100011215815 [0,0,0,0,0,0|3,0,0]=3 39 B6R0.3 CNC(=O)C(=O)[13CH3] 1458a_100011218921_200025704644 [0,0,0,0,0,0|3,0,0]=3 40 B6R0.3 CNC(=O)C(O)O 240690a_100102657272_100000233687 [0,0,0,0,0,0|2,0,2]=4 41 B6R0.3 CNC(=O)[C@@H](C)O 240690a_100102657272_100000717761 [0,0,0,0,0,0|3,0,1]=4 42 B6R0.3 CNC(=O)[C@H](C)O 1626a_100102657272_217856618621 [0,0,0,0,0,0|3,0,1]=4 43 B6R0.3 CNC(=O)[C@H](C)O 240690a_100102657272_217856618621 [0,0,0,0,0,0|3,0,1]=4 44 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [0,0,0,0,0,0|3,0,1]=4 45 B6R0.3 C[C@@H](O)C(=O)CF 1458a_100000717761_100015361967 [0,0,0,0,0,0|2,0,1]=3 46 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [0,0,0,0,0,0|3,0,1]=4 47 B6R0.3 C[C@H](O)C(=O)CF 1458a_217856618621_100015361967 [0,0,0,0,0,0|2,0,1]=3 48 B6R0.3 O=C(CF)C(O)O 1458a_100000233687_100015361967 [0,0,0,0,0,0|1,0,2]=3 49 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [0,0,0,0,0,0|1,0,2]=3 50 B5R0.1 CC(=O)C=CBr 1458a_100016273825_200000210301 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.1 CC(=O)C=CCl 1458a_200016279998_200000210301 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.1 CC(=O)C=CI 1458a_100016256311_200000210301 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.1 CC(=O)CCF 1458a_100000070787_100011217306 [1,0,0,0,0,0|2,0,1]=4 54 B5R0.1 CC(=O)CCO 1458a_100000070787_100000211926 [1,0,0,0,0,0|1,0,1]=3 55 B5R0.1 CC(=O)CCO 1458a_100011216618_200000210301 [1,0,0,0,0,0|1,0,1]=3 56 B5R0.1 CC=CC(=O)C 1458a_100000210699_200000210301 [1,0,0,0,0,0|2,0,1]=4 57 B5R0.1 CC=CC(=O)[13CH3] 1458a_100000210699_200025704644 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.1 CCCC(=O)C 1458a_100000070787_100000210303 [1,0,0,0,0,0|2,0,1]=4 59 B5R0.1 CCCC(=O)C 1458a_100000211992_200000210301 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.1 CCCC(=O)[13CH3] 1458a_100000211992_200025704644 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.1 CCNC(=O)C 11a_100015525214_100015343762 [1,0,0,0,0,0|3,0,0]=4 62 B5R0.1 CCNC(=O)C 240690a_100015525214_100015343762 [1,0,0,0,0,0|3,0,0]=4 63 B5R0.1 CCNC(=O)C 527a_100015525214_100103153847 [1,0,0,0,0,0|3,0,0]=4 64 B5R0.1 CNCC(=O)O 269956a_100016091260_200000210301 [1,0,0,0,0,0|2,0,1]=4 65 B5R0.1 [13CH3]C(=O)C=CBr 1458a_100016273825_200025704644 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.1 [13CH3]C(=O)C=CCl 1458a_200016279998_200025704644 [1,0,0,0,0,0|2,0,1]=4 67 B5R0.1 [13CH3]C(=O)C=CI 1458a_100016256311_200025704644 [1,0,0,0,0,0|2,0,1]=4 68 B5R0.1 [13CH3]C(=O)CCO 1458a_100011216618_200025704644 [1,0,0,0,0,0|1,0,1]=3 69 B5R0.1 [13CH3]NCC(=O)O 269956a_100016091260_200025704644 [1,0,0,0,0,0|2,0,1]=4 70 B5R0.3 C#CC(=O)CC 1458a_100000211873_100000210202 [1,0,0,0,0,0|2,0,1]=4 71 B5R0.3 C#CC(=O)CF 1458a_100000211873_100015361967 [1,0,0,0,0,0|2,0,1]=4 72 B5R0.3 C=CC(=O)CC 1458a_100000185746_100000210202 [1,0,0,0,0,0|2,0,0]=3 73 B5R0.3 C=CC(=O)CF 1458a_100000185746_100015361967 [1,0,0,0,0,0|2,0,0]=3 74 B5R0.3 C=CC(=O)NC 1626a_100102657272_100000185746 [1,0,0,0,0,0|3,0,0]=4 75 B5R0.3 C=CC(=O)NC 240690a_100102657272_200121576911 [1,0,0,0,0,0|3,0,0]=4 76 B5R0.3 CCC(=O)CC 1458a_100000210414_100000210202 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.3 CCC(=O)CF 1458a_100000210414_100015361967 [1,0,0,0,0,0|2,0,1]=4 78 B5R0.3 CCC(=O)CO 1458a_100000210174_100000210202 [1,0,0,0,0,0|1,0,1]=3 79 B5R0.3 CCC(=O)NC 11a_106832991635_100000210414 [1,0,0,0,0,0|3,0,0]=4 80 B5R0.3 CCC(=O)NC 1626a_100102657272_100000210414 [1,0,0,0,0,0|3,0,0]=4 81 B5R0.3 CCC(=O)NC 240690a_100102657272_100000210414 [1,0,0,0,0,0|3,0,0]=4 82 B5R0.3 CCC(=O)NC 527a_100102657272_100000210414 [1,0,0,0,0,0|3,0,0]=4 83 B5R0.3 CNC(=O)CO 240690a_100102657272_100000210174 [1,0,0,0,0,0|2,0,0]=3 84 B5R0.3 CNC(=O)CO 527a_100102657272_100000210174 [1,0,0,0,0,0|2,0,0]=3 85 B5R0.3 O=C(CO)CF 1458a_100000210174_100015361967 [1,0,0,0,0,0|1,0,1]=3 86 B5R0.5 C=C(C)C(=O)C 1458a_100000185857_200000210301 [1,0,0,0,0,0|2,0,0]=3 87 B5R0.5 C=C(C)C(=O)[13CH3] 1458a_100000185857_200025704644 [1,0,0,0,0,0|2,0,0]=3 88 B5R0.5 CC(=O)C(C)C 1458a_100000070787_100000210206 [1,0,0,0,0,0|2,0,1]=4 89 B5R0.5 CC(=O)C(C)C 1458a_100000210198_200000210301 [1,0,0,0,0,0|2,0,1]=4 90 B5R0.5 CC(=O)C(C)F 1458a_100000062450_200000210301 [1,0,0,0,0,0|2,0,1]=4 91 B5R0.5 CC(=O)C(O)O 1458a_100000233687_200000210301 [1,0,0,0,0,0|0,0,2]=3 92 B5R0.5 CC(=O)N(C)C 11a_100102631434_100015343762 [1,0,0,0,0,0|3,0,0]=4 93 B5R0.5 CC(=O)N(C)C 1626a_100102631434_100015343762 [1,0,0,0,0,0|3,0,0]=4 94 B5R0.5 CC(=O)N(C)C 240690a_100102631434_100015343762 [1,0,0,0,0,0|3,0,0]=4 95 B5R0.5 CC(=O)N(C)C 527a_100102631434_100103153847 [1,0,0,0,0,0|3,0,0]=4 96 B5R0.5 CC(=O)[C@@H](C)O 1458a_100000717761_200000210301 [1,0,0,0,0,0|1,0,1]=3 97 B5R0.5 CC(=O)[C@H](C)O 1458a_217856618621_200000210301 [1,0,0,0,0,0|1,0,1]=3 98 B5R0.5 CC(C)C(=O)[13CH3] 1458a_100000210198_200025704644 [1,0,0,0,0,0|2,0,1]=4 99 B5R0.5 CC(F)C(=O)[13CH3] 1458a_100000062450_200025704644 [1,0,0,0,0,0|2,0,1]=4 100 B5R0.5 C[C@@H](O)C(=O)[13CH3] 1458a_100000717761_200025704644 [1,0,0,0,0,0|1,0,1]=3 101 B5R0.5 C[C@H](O)C(=O)[13CH3] 1458a_217856618621_200025704644 [1,0,0,0,0,0|1,0,1]=3 102 B5R0.5 [13CH3]C(=O)C(O)O 1458a_100000233687_200025704644 [1,0,0,0,0,0|0,0,2]=3 103 B7R0.5 C#CCC(=O)C(=C)C 1458a_100000185857_100000184674 [0,1,0,0,0,0|3,0,0]=4 104 B7R0.5 C#CCC(=O)C(O)O 1458a_100000233687_100000184674 [0,1,0,0,0,0|1,0,2]=4 105 B7R0.5 C#CCC(=O)[C@@H](C)O 1458a_100000717761_100000184674 [0,1,0,0,0,0|2,0,1]=4 106 B7R0.5 C#CCC(=O)[C@H](C)O 1458a_217856618621_100000184674 [0,1,0,0,0,0|2,0,1]=4 107 B7R0.5 C=C(Br)C(=O)NCC 11a_100015525214_100009813364 [0,1,0,0,0,0|3,0,0]=4 108 B7R0.5 C=C(C)C(=O)CC#N 1458a_100000185857_100011214920 [0,1,0,0,0,0|3,0,0]=4 109 B7R0.5 C=C(C)C(=O)CCC 1458a_100000185857_100000210303 [0,1,0,0,0,0|3,0,0]=4 110 B7R0.5 C=C(C)C(=O)CCF 1458a_100000185857_100011217306 [0,1,0,0,0,0|3,0,0]=4 111 B7R0.5 C=C(C)C(=O)CCO 1458a_100000185857_100000211926 [0,1,0,0,0,0|2,0,0]=3 112 B7R0.5 C=C(C)C(=O)NCC 11a_100015525214_100000185857 [0,1,0,0,0,0|3,0,0]=4 113 B7R0.5 C=C(Cl)C(=O)NCC 11a_100015525214_100000039160 [0,1,0,0,0,0|3,0,0]=4 114 B7R0.5 C=C(F)C(=O)NCC 11a_100015525214_100000036797 [0,1,0,0,0,0|3,0,0]=4 115 B7R0.5 C=CCC(=O)C(=C)C 1458a_100000185857_100000210623 [0,1,0,0,0,0|3,0,0]=4 116 B7R0.5 C=CCC(=O)C(O)O 1458a_100000233687_100000210623 [0,1,0,0,0,0|1,0,2]=4 117 B7R0.5 C=CCC(=O)[C@@H](C)O 1458a_100000717761_100000210623 [0,1,0,0,0,0|2,0,1]=4 118 B7R0.5 C=CCC(=O)[C@H](C)O 1458a_217856618621_100000210623 [0,1,0,0,0,0|2,0,1]=4 119 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_100011261029_200025704644 [0,1,0,0,0,0|1,1,0]=3 120 B7R0.5 CC(=O)C(=O)CS[13CH3] 62a_200025704644_100011261029 [0,1,0,0,0,0|1,1,0]=3 121 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [0,1,0,0,0,0|2,0,1]=4 122 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [0,1,0,0,0,0|2,0,1]=4 123 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [0,1,0,0,0,0|2,0,1]=4 124 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [0,1,0,0,0,0|3,0,0]=4 125 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [0,1,0,0,0,0|3,0,0]=4 126 B7R0.5 CC(C)C(=O)CCO 1458a_100000210198_100000211926 [0,1,0,0,0,0|2,0,1]=4 127 B7R0.5 CC(C)C(=O)CCO 1458a_100011216618_100000210206 [0,1,0,0,0,0|2,0,1]=4 128 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [0,1,0,0,0,0|2,0,1]=4 129 B7R0.5 CC(F)C(=O)CCO 1458a_100000062450_100000211926 [0,1,0,0,0,0|2,0,1]=4 130 B7R0.5 CC/C=C(\C)/C(=O)C 1458a_100016988807_200000210301 [0,1,0,0,0,0|3,0,0]=4 131 B7R0.5 CC/C=C(\C)/C(=O)[13CH3] 1458a_100016988807_200025704644 [0,1,0,0,0,0|3,0,0]=4 132 B7R0.5 CCCC(=O)C(O)O 1458a_100000233687_100000210303 [0,1,0,0,0,0|1,0,2]=4 133 B7R0.5 CCCC(=O)[C@@H](C)O 1458a_100000717761_100000210303 [0,1,0,0,0,0|2,0,1]=4 134 B7R0.5 CCCC(=O)[C@H](C)O 1458a_217856618621_100000210303 [0,1,0,0,0,0|2,0,1]=4 135 B7R0.5 CCNC(=O)C(=O)C 1458a_200011297158_200000210301 [0,1,0,0,0,0|2,0,0]=3 136 B7R0.5 CCNC(=O)C(=O)N 240690a_100015525214_100011215815 [0,1,0,0,0,0|2,0,0]=3 137 B7R0.5 CCNC(=O)C(=O)[13CH3] 1458a_200011297158_200025704644 [0,1,0,0,0,0|2,0,0]=3 138 B7R0.5 CCNC(=O)C(O)O 240690a_100015525214_100000233687 [0,1,0,0,0,0|1,0,2]=4 139 B7R0.5 CCNC(=O)[C@@H](C)O 240690a_100015525214_100000717761 [0,1,0,0,0,0|2,0,1]=4 140 B7R0.5 CCNC(=O)[C@H](C)O 240690a_100015525214_217856618621 [0,1,0,0,0,0|2,0,1]=4 141 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [0,1,0,0,0,0|2,0,1]=4 142 B7R0.5 CN(C)C(=O)CCO 240690a_100102631434_100011216618 [0,1,0,0,0,0|3,0,0]=4 143 B7R0.5 CNCC(=O)C(=O)C 34a_100102657272_100011261029 [0,1,0,0,0,0|2,0,0]=3 144 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [0,1,0,0,0,0|2,0,1]=4 145 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [0,1,0,0,0,0|2,0,1]=4 146 B7R0.5 CNNC(=O)C(=O)N 22a_100016993582_100011215815 [0,1,0,0,0,0|3,0,0]=4 147 B7R0.5 CO/N=C(\C)/C(=O)C 1458a_100160996864_200000210301 [0,1,0,0,0,0|3,0,0]=4 148 B7R0.5 CO/N=C(\C)/C(=O)[13CH3] 1458a_100160996864_200025704644 [0,1,0,0,0,0|3,0,0]=4 149 B7R0.5 COCC(=O)C(=O)C 34a_100138415774_100011261029 [0,1,0,0,0,0|1,0,0]=2 150 B7R0.5 COCC(=O)C(C)C 1458a_100000210968_100000210206 [0,1,0,0,0,0|2,0,1]=4 151 B7R0.5 COCC(=O)C(C)C 34a_100138415774_100000753385 [0,1,0,0,0,0|2,0,1]=4 152 B7R0.5 COCC(=O)N(C)C 11a_100102631434_100000210968 [0,1,0,0,0,0|3,0,0]=4 153 B7R0.5 COCC(=O)N(C)C 1626a_100102631434_100000210968 [0,1,0,0,0,0|3,0,0]=4 154 B7R0.5 COCC(=O)N(C)C 240690a_100102631434_100000210968 [0,1,0,0,0,0|3,0,0]=4 155 B7R0.5 COCC(=O)N(C)C 34a_100138415774_100000692301 [0,1,0,0,0,0|3,0,0]=4 156 B7R0.5 COCC(=O)N(C)C 527a_100102631434_100000210968 [0,1,0,0,0,0|3,0,0]=4 157 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [0,1,0,0,0,0|2,0,1]=4 158 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [0,1,0,0,0,0|2,0,1]=4 159 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [0,1,0,0,0,0|2,0,1]=4 160 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [0,1,0,0,0,0|2,0,1]=4 161 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [0,1,0,0,0,0|2,0,1]=4 162 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|2,0,1]=4 163 B7R0.5 CSCC(=O)C(=O)C 62a_100011261029_200000210301 [0,1,0,0,0,0|1,1,0]=3 164 B7R0.5 CSCC(=O)C(=O)C 62a_200000210301_100011261029 [0,1,0,0,0,0|1,1,0]=3 165 B7R0.5 C[C@@H](O)C(=O)CC#N 1458a_100000717761_100011214920 [0,1,0,0,0,0|2,0,1]=4 166 B7R0.5 C[C@@H](O)C(=O)CCF 1458a_100000717761_100011217306 [0,1,0,0,0,0|2,0,1]=4 167 B7R0.5 C[C@@H](O)C(=O)CCO 1458a_100000717761_100000211926 [0,1,0,0,0,0|1,0,1]=3 168 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [0,1,0,0,0,0|2,0,1]=4 169 B7R0.5 C[C@H](O)C(=O)CC#N 1458a_217856618621_100011214920 [0,1,0,0,0,0|2,0,1]=4 170 B7R0.5 C[C@H](O)C(=O)CCF 1458a_217856618621_100011217306 [0,1,0,0,0,0|2,0,1]=4 171 B7R0.5 C[C@H](O)C(=O)CCO 1458a_217856618621_100000211926 [0,1,0,0,0,0|1,0,1]=3 172 B7R0.5 N#CCC(=O)C(O)O 1458a_100000233687_100011214920 [0,1,0,0,0,0|1,0,2]=4 173 B7R0.5 O=C(CCF)C(O)O 1458a_100000233687_100011217306 [0,1,0,0,0,0|1,0,2]=4 174 B7R0.5 O=C(CCO)C(O)O 1458a_100000233687_100000211926 [0,1,0,0,0,0|0,0,2]=3 175 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [0,1,0,0,0,0|2,0,1]=4 176 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|2,0,1]=4 177 B7R0.10 C#CC(C)C(=O)CO 1458a_100000210174_200000035995 [0,1,0,0,0,0|2,0,1]=4 178 B7R0.10 C/C=C(\C)/C(=O)CC 1458a_100020587367_100000210202 [0,1,0,0,0,0|3,0,0]=4 179 B7R0.10 C/C=C(\C)/C(=O)CF 1458a_100020587367_100015361967 [0,1,0,0,0,0|3,0,0]=4 180 B7R0.10 CC(C#N)C(=O)CO 1458a_100000210174_100000703298 [0,1,0,0,0,0|2,0,1]=4 181 B7R0.10 CCC(=O)C(=O)NC 1458a_100011218921_100000210202 [0,1,0,0,0,0|2,0,0]=3 182 B7R0.10 CCC(=O)C(C)OC 1458a_100000743197_100000210202 [0,1,0,0,0,0|2,0,1]=4 183 B7R0.10 CCC(=O)C(O)CC 1458a_100011196387_100000210202 [0,1,0,0,0,0|2,0,1]=4 184 B7R0.10 CCC(=O)C(O)CO 1458a_100011215603_100000210202 [0,1,0,0,0,0|1,0,2]=4 185 B7R0.10 CCC(C)C(=O)CO 1458a_100000210174_100000758301 [0,1,0,0,0,0|2,0,1]=4 186 B7R0.10 CCC(O)C(=O)CF 1458a_100011196387_100015361967 [0,1,0,0,0,0|2,0,1]=4 187 B7R0.10 CCN(C)C(=O)CO 240690a_100000225621_100000210174 [0,1,0,0,0,0|3,0,0]=4 188 B7R0.10 CCN(C)C(=O)CO 527a_100000225621_100000210174 [0,1,0,0,0,0|3,0,0]=4 189 B7R0.10 CNC(=O)C(=O)CF 1458a_100011218921_100015361967 [0,1,0,0,0,0|2,0,0]=3 190 B7R0.10 CNC(=O)C(=O)NC 1626a_100102657272_100011218921 [0,1,0,0,0,0|3,0,0]=4 191 B7R0.10 CNC(=O)C(=O)NC 240690a_100102657272_100011218921 [0,1,0,0,0,0|3,0,0]=4 192 B7R0.10 CNC(=O)C(=O)NC 527a_100102657272_100011218921 [0,1,0,0,0,0|3,0,0]=4 193 B7R0.10 CNC(=O)C(=O)OC 11a_106832991635_100000024059 [0,1,0,0,0,0|2,0,0]=3 194 B7R0.10 CNC(=O)C(=O)OC 1626a_100102657272_100000024059 [0,1,0,0,0,0|2,0,0]=3 195 B7R0.10 CNC(=O)C(=O)OC 240690a_100102657272_100000024059 [0,1,0,0,0,0|2,0,0]=3 196 B7R0.10 CNC(=O)C(=O)OC 527a_100102657272_100000024059 [0,1,0,0,0,0|2,0,0]=3 197 B7R0.10 CNC(=O)C(O)CO 240690a_100102657272_100011215603 [0,1,0,0,0,0|1,0,2]=4 198 B7R0.10 COC(C)C(=O)CF 1458a_100000743197_100015361967 [0,1,0,0,0,0|2,0,1]=4 199 B7R0.10 O=C(CF)C(O)CO 1458a_100011215603_100015361967 [0,1,0,0,0,0|1,0,2]=4 200 B7R0.13 CC(=O)C(C)(C)CO 1458a_100000749806_200000210301 [0,1,0,0,0,0|2,0,1]=4 201 B7R0.13 CC(C)(CO)C(=O)[13CH3] 1458a_100000749806_200025704644 [0,1,0,0,0,0|2,0,1]=4 202 B7R0.14 CC(C)(O)C(=O)CF 1458a_100000242741_100015361967 [0,1,0,0,0,0|2,0,1]=4 203 B7R0.14 CCC(=O)C(C)(C)O 1458a_100000242741_100000210202 [0,1,0,0,0,0|2,0,1]=4 204 B7R0.14 O=C(CO)C(F)(F)F 1458a_100000210174_200000243211 [0,1,0,0,0,0|2,0,1]=4 205 B7R0.15 CC[C@@H](NC)C(=O)O 269956a_100000747097_200000210301 [0,1,0,0,0,0|2,0,1]=4 206 B7R0.15 CC[C@@H](N[13CH3])C(=O)O 269956a_100000747097_200025704644 [0,1,0,0,0,0|2,0,1]=4 207 B7R0.15 CNC(CO)C(=O)O 269956a_100000187304_200000210301 [0,1,0,0,0,0|1,0,1]=3 208 B7R0.15 CN[C@@H](CO)C(=O)N 2230a_100000729942_200000210301 [0,1,0,0,0,0|2,0,1]=4 209 B7R0.15 CN[C@@H](CO)C(=O)N 34a_100000729942_200000210301 [0,1,0,0,0,0|2,0,1]=4 210 B7R0.15 [13CH3]NC(CO)C(=O)O 269956a_100000187304_200025704644 [0,1,0,0,0,0|1,0,1]=3 211 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 2230a_100000729942_200025704644 [0,1,0,0,0,0|2,0,1]=4 212 B7R0.15 [13CH3]N[C@@H](CO)C(=O)N 34a_100000729942_200025704644 [0,1,0,0,0,0|2,0,1]=4 213 B7R0.16 C=C(C)C(=O)C(C)C 1458a_100000185857_100000210206 [0,1,0,0,0,0|3,0,0]=4 214 B7R0.16 CC(=O)C(=O)N(C)C 1458a_100011218876_200000210301 [0,1,0,0,0,0|3,0,0]=4 215 B7R0.16 CC(C)C(=O)C(O)O 1458a_100000233687_100000210206 [0,1,0,0,0,0|1,0,2]=4 216 B7R0.16 CC(C)C(=O)[C@@H](C)O 1458a_100000717761_100000210206 [0,1,0,0,0,0|2,0,1]=4 217 B7R0.16 CC(C)C(=O)[C@H](C)O 1458a_217856618621_100000210206 [0,1,0,0,0,0|2,0,1]=4 218 B7R0.16 CN(C)C(=O)C(=O)N 240690a_100102631434_100011215815 [0,1,0,0,0,0|3,0,0]=4 219 B7R0.16 CN(C)C(=O)C(=O)[13CH3] 1458a_100011218876_200025704644 [0,1,0,0,0,0|3,0,0]=4 220 B7R0.16 CN(C)C(=O)C(O)O 240690a_100102631434_100000233687 [0,1,0,0,0,0|3,0,0]=4 221 B7R0.16 C[C@@H](O)C(=O)N(C)C 240690a_100102631434_100000717761 [0,1,0,0,0,0|3,0,0]=4 222 B7R0.16 C[C@H](O)C(=O)N(C)C 1626a_100102631434_217856618621 [0,1,0,0,0,0|3,0,0]=4 223 B7R0.16 C[C@H](O)C(=O)N(C)C 240690a_100102631434_217856618621 [0,1,0,0,0,0|3,0,0]=4 224 B7R1.4 Nc1nocc1O 271570a_203496583355_100012597345 [0,0,0,1,0,0|3,0,0]=4 225 B7R1.18 CC(=O)C1COC1 1458a_100000070787_100000687716 [0,0,0,1,0,0|2,0,1]=4 226 B7R1.18 CC(=O)C1COC1 1458a_100000758290_200000210301 [0,0,0,1,0,0|2,0,1]=4 227 B7R1.18 [13CH3]C(=O)C1COC1 1458a_100000758290_200025704644 [0,0,0,1,0,0|2,0,1]=4 228 B7R1.22 CCC(=O)C1CO1 1458a_100000701028_100000210202 [0,0,0,1,0,0|2,0,1]=4 229 B7R1.22 O=C(CF)C1CO1 1458a_100000701028_100015361967 [0,0,0,1,0,0|2,0,1]=4 230 B7R0.2 C#CC(=O)CC(=O)N 1458a_100000211873_100000187820 [0,0,0,0,0,1|2,0,1]=4 231 B7R0.2 C#CC(=O)CC(=O)[O-] 1458a_100000211873_100020667443 [0,0,0,0,0,1|1,0,2]=4 232 B7R0.2 C=C(C)CC(=O)CC 1458a_100000210414_100000748629 [0,0,0,0,0,1|3,0,0]=4 233 B7R0.2 C=C(C)CC(=O)CO 1458a_100000210174_100000748629 [0,0,0,0,0,1|2,0,0]=3 234 B7R0.2 C=C(F)CC(=O)CC 1458a_100000210414_100009893438 [0,0,0,0,0,1|3,0,0]=4 235 B7R0.2 C=C(F)CC(=O)CO 1458a_100000210174_100009893438 [0,0,0,0,0,1|2,0,0]=3 236 B7R0.2 C=CC(=O)CC(=O)N 1458a_100000185746_100000187820 [0,0,0,0,0,1|2,0,1]=4 237 B7R0.2 C=CC(=O)CC(=O)[O-] 1458a_100000185746_100020667443 [0,0,0,0,0,1|1,0,2]=4 238 B7R0.2 CC(=CC(=O)CF)C 1458a_100000211388_100015361967 [0,0,0,0,0,1|3,0,0]=4 239 B7R0.2 CC(=CC(=O)CF)Cl 1458a_200042562850_100015361967 [0,0,0,0,0,1|3,0,0]=4 240 B7R0.2 CC(=CC(=O)CF)I 1458a_100025716642_100015361967 [0,0,0,0,0,1|3,0,0]=4 241 B7R0.2 CC(=O)C[C@@H](C)CO 1458a_100000070787_100000059175 [0,0,0,0,0,1|2,0,1]=4 242 B7R0.2 CC(=O)N[C@H](C)CO 240690a_100000737577_100015343762 [0,0,0,0,0,1|2,0,1]=4 243 B7R0.2 CC(=O)N[C@H](C)CO 527a_100000737577_100103153847 [0,0,0,0,0,1|2,0,1]=4 244 B7R0.2 CC(C)CC(=O)CO 1458a_100000210174_100000210624 [0,0,0,0,0,1|2,0,1]=4 245 B7R0.2 CC(C)NC(=O)CO 240690a_100138425928_100000210174 [0,0,0,0,0,1|2,0,1]=4 246 B7R0.2 CC(C)NC(=O)CO 527a_100138425928_100000210174 [0,0,0,0,0,1|2,0,1]=4 247 B7R0.2 CC(O)CC(=O)CO 1458a_100000210174_100011218427 [0,0,0,0,0,1|1,0,1]=3 248 B7R0.2 CCC(=CC(=O)C)C 1458a_100020758463_200000210301 [0,0,0,0,0,1|3,0,0]=4 249 B7R0.2 CCC(=CC(=O)[13CH3])C 1458a_100020758463_200025704644 [0,0,0,0,0,1|3,0,0]=4 250 B7R0.2 CCC(=O)C=C(C)C 1458a_100000211388_100000210202 [0,0,0,0,0,1|3,0,0]=4 251 B7R0.2 CCC(=O)C=C(C)Cl 1458a_200042562850_100000210202 [0,0,0,0,0,1|3,0,0]=4 252 B7R0.2 CCC(=O)C=C(C)I 1458a_100025716642_100000210202 [0,0,0,0,0,1|3,0,0]=4 253 B7R0.2 CCC(=O)C=C(Cl)Cl 1458a_100000137448_100000210202 [0,0,0,0,0,1|3,0,0]=4 254 B7R0.2 CCC(=O)CC(=O)C 1458a_100000070787_100000747405 [0,0,0,0,0,1|2,0,0]=3 255 B7R0.2 CCC(=O)CC(=O)N 1458a_100000210414_100000187820 [0,0,0,0,0,1|2,0,0]=3 256 B7R0.2 CCC(=O)CC(=O)N 1458a_100134613110_100000210202 [0,0,0,0,0,1|2,0,0]=3 257 B7R0.2 CCC(=O)CC(=O)[O-] 1458a_100000210414_100020667443 [0,0,0,0,0,1|1,0,1]=3 258 B7R0.2 CCC(=O)CC(C)O 1458a_100000210414_100011218427 [0,0,0,0,0,1|2,0,1]=4 259 B7R0.2 CCC(=O)C[C@@H](C)O 1458a_100011933948_100000210202 [0,0,0,0,0,1|2,0,1]=4 260 B7R0.2 CCC(=O)C[N+](=O)[O-] 1458a_100000210414_100000761209 [0,0,0,0,0,1|2,0,1]=4 261 B7R0.2 CCN(C)CC(=O)O 269956a_100000746405_200000210301 [0,0,0,0,0,1|3,0,0]=4 262 B7R0.2 CCN(C)CC(=O)O 269956a_100000746989_100000210202 [0,0,0,0,0,1|3,0,0]=4 263 B7R0.2 CCN([13CH3])CC(=O)O 269956a_100000746405_200025704644 [0,0,0,0,0,1|3,0,0]=4 264 B7R0.2 CN(CF)CC(=O)O 269956a_100000746989_100015361967 [0,0,0,0,0,1|3,0,0]=4 265 B7R0.2 CN(CO)CC(=O)[O-] 269956a_100016989150_200000210301 [0,0,0,0,0,1|2,0,1]=4 266 B7R0.2 CNC(=O)CC(=O)C 1458a_100000070787_100000183359 [0,0,0,0,0,1|3,0,0]=4 267 B7R0.2 CNC(=O)CC(=O)N 240690a_100102657272_100134613110 [0,0,0,0,0,1|3,0,0]=4 268 B7R0.2 CNC(=O)CC(=O)N 527a_100102657272_100134613110 [0,0,0,0,0,1|3,0,0]=4 269 B7R0.2 COC(=O)CC(=O)C 1458a_100000070787_100000747449 [0,0,0,0,0,1|3,0,0]=4 270 B7R0.2 COC(=O)CC(=O)C 1458a_100000211351_200000210301 [0,0,0,0,0,1|3,0,0]=4 271 B7R0.2 COC(=O)CC(=O)[13CH3] 1458a_100000211351_200025704644 [0,0,0,0,0,1|3,0,0]=4 272 B7R0.2 C[C@@H](O)CC(=O)CF 1458a_100011933948_100015361967 [0,0,0,0,0,1|2,0,1]=4 273 B7R0.2 NC(=O)CC(=O)CF 1458a_100134613110_100015361967 [0,0,0,0,0,1|2,0,0]=3 274 B7R0.2 NC(=O)CC(=O)CO 1458a_100000210174_100000187820 [0,0,0,0,0,1|1,0,0]=2 275 B7R0.2 O=C(C=C(Cl)Cl)CF 1458a_100000137448_100015361967 [0,0,0,0,0,1|3,0,0]=4 276 B7R0.2 O=C(CO)CC(F)F 1458a_100000210174_100011934356 [0,0,0,0,0,1|2,0,1]=4 277 B7R0.2 O=C(CO)C[N+](=O)[O-] 1458a_100000210174_100000761209 [0,0,0,0,0,1|1,0,1]=3 278 B7R0.2 O=C([O-])CC(=O)CO 1458a_100000210174_100020667443 [0,0,0,0,0,1|0,0,1]=2 279 B7R0.2 [13CH3]N(CO)CC(=O)[O-] 269956a_100016989150_200025704644 [0,0,0,0,0,1|2,0,1]=4 280 B4R0.1 C#CC(=O)C 1458a_100000211873_200000210301 [2,0,0,0,0,0|1,0,1]=4 281 B4R0.1 C#CC(=O)[13CH3] 1458a_100000211873_200025704644 [2,0,0,0,0,0|1,0,1]=4 282 B4R0.1 C=CC(=O)C 1458a_100000185746_200000210301 [2,0,0,0,0,0|1,0,0]=3 283 B4R0.1 C=CC(=O)[13CH3] 1458a_100000185746_200025704644 [2,0,0,0,0,0|1,0,0]=3 284 B4R0.1 CC(=O)CF 1458a_100000070787_100015361967 [2,0,0,0,0,0|1,0,1]=4 285 B4R0.1 CC(=O)CO 1458a_100000210174_200000210301 [2,0,0,0,0,0|0,0,1]=3 286 B4R0.1 CCC(=O)C 1458a_100000070787_100000210202 [2,0,0,0,0,0|1,0,1]=4 287 B4R0.1 CCC(=O)C 1458a_100000210414_200000210301 [2,0,0,0,0,0|1,0,1]=4 288 B4R0.1 CCC(=O)[13CH3] 1458a_100000210414_200025704644 [2,0,0,0,0,0|1,0,1]=4 289 B4R0.1 CNC(=O)C 11a_106832991635_100015343762 [2,0,0,0,0,0|2,0,0]=4 290 B4R0.1 CNC(=O)C 1626a_100102657272_100015343762 [2,0,0,0,0,0|2,0,0]=4 291 B4R0.1 CNC(=O)C 240690a_100102657272_100015343762 [2,0,0,0,0,0|2,0,0]=4 292 B4R0.1 CNC(=O)C 527a_100102657272_100103153847 [2,0,0,0,0,0|2,0,0]=4 293 B4R0.1 [13CH3]C(=O)CO 1458a_100000210174_200025704644 [2,0,0,0,0,0|0,0,1]=3 294 B6R0.1 C#CC(=O)CCO 1458a_100000211873_100000211926 [1,1,0,0,0,0|1,0,1]=4 295 B6R0.1 C=CC(=O)CCO 1458a_100000185746_100000211926 [1,1,0,0,0,0|1,0,1]=4 296 B6R0.1 CCC(=O)CCO 1458a_100000210414_100000211926 [1,1,0,0,0,0|1,0,1]=4 297 B6R0.1 CCC(=O)CCO 1458a_100011216618_100000210202 [1,1,0,0,0,0|1,0,1]=4 298 B6R0.1 CCCC(=O)CO 1458a_100000210174_100000210303 [1,1,0,0,0,0|1,0,1]=4 299 B6R0.1 CCNC(=O)CO 240690a_100015525214_100000210174 [1,1,0,0,0,0|2,0,0]=4 300 B6R0.1 CCNC(=O)CO 527a_100015525214_100000210174 [1,1,0,0,0,0|2,0,0]=4 301 B6R0.1 CNC(=O)CCO 240690a_100102657272_100011216618 [1,1,0,0,0,0|1,0,1]=4 302 B6R0.1 O=C(CF)CCO 1458a_100011216618_100015361967 [1,1,0,0,0,0|1,0,1]=4 303 B6R0.1 O=C(CO)CCF 1458a_100000210174_100011217306 [1,1,0,0,0,0|1,0,1]=4 304 B6R0.1 O=C(CO)CCO 1458a_100000210174_100000211926 [1,1,0,0,0,0|0,0,1]=3 305 B6R0.2 CC(=O)CC(C)O 1458a_100000070787_100011218427 [1,1,0,0,0,0|1,0,1]=4 306 B6R0.2 CC(=O)C[C@@H](C)O 1458a_100011933948_200000210301 [1,1,0,0,0,0|1,0,1]=4 307 B6R0.2 C[C@@H](O)CC(=O)[13CH3] 1458a_100011933948_200025704644 [1,1,0,0,0,0|1,0,1]=4 308 B6R0.4 CC(=CCO[13CH3])C 34a_100000753907_200025704644 [1,1,0,0,0,0|2,0,0]=4 309 B6R0.4 CC(=O)C#CCO 1458a_100000049017_200000210301 [1,1,0,0,0,0|1,0,1]=4 310 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [1,1,0,0,0,0|1,0,1]=4 311 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [1,1,0,0,0,0|1,0,1]=4 312 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [1,1,0,0,0,0|1,0,1]=4 313 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [1,1,0,0,0,0|1,0,1]=4 314 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [1,1,0,0,0,0|1,0,1]=4 315 B6R0.4 CCC=CC(=O)C 1458a_100000212282_200000210301 [1,1,0,0,0,0|2,0,0]=4 316 B6R0.4 CCC=CC(=O)[13CH3] 1458a_100000212282_200025704644 [1,1,0,0,0,0|2,0,0]=4 317 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [1,1,0,0,0,0|1,0,1]=4 318 B6R0.4 COC=CC(=O)C 1458a_100016268678_200000210301 [1,1,0,0,0,0|1,0,1]=4 319 B6R0.4 COC=CC(=O)[13CH3] 1458a_100016268678_200025704644 [1,1,0,0,0,0|1,0,1]=4 320 B6R0.4 COCC=C(C)C 34a_100000753907_200000210301 [1,1,0,0,0,0|2,0,0]=4 321 B6R0.4 COCC=C(C)C 34a_100138415774_100000761012 [1,1,0,0,0,0|2,0,0]=4 322 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [1,1,0,0,0,0|1,0,1]=4 323 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [1,1,0,0,0,0|1,0,1]=4 324 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [1,1,0,0,0,0|1,0,1]=4 325 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [1,1,0,0,0,0|1,0,1]=4 326 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [1,1,0,0,0,0|1,0,1]=4 327 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [1,1,0,0,0,0|1,0,1]=4 328 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [1,1,0,0,0,0|1,0,1]=4 329 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [1,1,0,0,0,0|1,0,1]=4 330 B6R0.4 COCOC(=O)C 34a_100138415774_100009813279 [1,1,0,0,0,0|2,0,0]=4 331 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [1,1,0,0,0,0|1,0,1]=4 332 B6R0.4 [13CH3]C(=O)C#CCO 1458a_100000049017_200025704644 [1,1,0,0,0,0|1,0,1]=4 333 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [1,1,0,0,0,0|1,0,1]=4 334 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [1,1,0,0,0,0|1,0,1]=4 335 B6R0.7 CC(=O)C(C)(C)O 1458a_100000242741_200000210301 [1,1,0,0,0,0|1,0,1]=4 336 B6R0.7 CC(C)(O)C(=O)[13CH3] 1458a_100000242741_200025704644 [1,1,0,0,0,0|1,0,1]=4 337 B8R0.2 CC(=O)C(C)C(=O)CO 1458a_100000210174_100000179758 [0,1,0,0,0,1|1,0,0]=3 338 B8R0.2 CC(C(=O)N)C(=O)CO 1458a_100000210174_100000702099 [0,1,0,0,0,1|1,0,0]=3 339 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000070787_100000742827 [0,1,0,0,0,1|2,0,0]=4 340 B8R0.2 CCC(=O)C(C)C(=O)C 1458a_100000210414_100000179758 [0,1,0,0,0,1|2,0,0]=4 341 B8R0.2 CCC(=O)C(C)C(=O)N 1458a_100000210414_100000702099 [0,1,0,0,0,1|2,0,0]=4 342 B8R0.2 CCC(=O)C(F)C(=O)N 1458a_100000210414_100009813875 [0,1,0,0,0,1|2,0,0]=4 343 B8R0.2 CCC(=O)C(F)C(=O)[O-] 1458a_100000210414_100020610796 [0,1,0,0,0,1|1,0,1]=4 344 B8R0.2 NC(=O)C(F)C(=O)CO 1458a_100000210174_100009813875 [0,1,0,0,0,1|1,0,0]=3 345 B8R0.2 O=C([O-])C(F)C(=O)CO 1458a_100000210174_100020610796 [0,1,0,0,0,1|0,0,1]=3 346 B8R0.5 C#CCC(=O)CC(=O)N 1458a_100011220946_100000187820 [0,1,0,0,0,1|2,0,0]=4 347 B8R0.5 C#CCC(=O)CC(=O)N 1458a_100134613110_100000184674 [0,1,0,0,0,1|2,0,0]=4 348 B8R0.5 C#CCC(=O)CC(=O)[O-] 1458a_100011220946_100020667443 [0,1,0,0,0,1|1,0,1]=4 349 B8R0.5 C=C(C)CC(=O)CCO 1458a_100011216618_100000748629 [0,1,0,0,0,1|2,0,0]=4 350 B8R0.5 C=C(C)CC(=O)COC 1458a_100000210968_100000748629 [0,1,0,0,0,1|2,0,0]=4 351 B8R0.5 C=C(F)CC(=O)CCO 1458a_100011216618_100009893438 [0,1,0,0,0,1|2,0,0]=4 352 B8R0.5 C=C(F)CC(=O)COC 1458a_100000210968_100009893438 [0,1,0,0,0,1|2,0,0]=4 353 B8R0.5 C=CCC(=O)CC(=O)N 1458a_100000210193_100000187820 [0,1,0,0,0,1|2,0,0]=4 354 B8R0.5 C=CCC(=O)CC(=O)N 1458a_100134613110_100000210623 [0,1,0,0,0,1|2,0,0]=4 355 B8R0.5 C=CCC(=O)CC(=O)[O-] 1458a_100000210193_100020667443 [0,1,0,0,0,1|1,0,1]=4 356 B8R0.5 CC(=CC(=O)CCO)C 1458a_100000211388_100000211926 [0,1,0,0,0,1|2,0,0]=4 357 B8R0.5 CC(=CC(=O)CCO)Cl 1458a_200042562850_100000211926 [0,1,0,0,0,1|2,0,0]=4 358 B8R0.5 CC(=CC(=O)CCO)I 1458a_100025716642_100000211926 [0,1,0,0,0,1|2,0,0]=4 359 B8R0.5 CC(=O)CC(=O)NCO 1458a_100000070787_100000185155 [0,1,0,0,0,1|1,0,0]=3 360 B8R0.5 CC(=O)NC(=O)CS[13CH3] 62a_200025704644_100000183797 [0,1,0,0,0,1|1,1,0]=4 361 B8R0.5 CC(O)CC(=O)CCO 1458a_100011216618_100011218427 [0,1,0,0,0,1|1,0,1]=4 362 B8R0.5 CCCC(=O)CC(=O)C 1458a_100000070787_100000747444 [0,1,0,0,0,1|2,0,0]=4 363 B8R0.5 CCCC(=O)CC(=O)N 1458a_100000211992_100000187820 [0,1,0,0,0,1|2,0,0]=4 364 B8R0.5 CCCC(=O)CC(=O)N 1458a_100134613110_100000210303 [0,1,0,0,0,1|2,0,0]=4 365 B8R0.5 CCCC(=O)CC(=O)[O-] 1458a_100000211992_100020667443 [0,1,0,0,0,1|1,0,1]=4 366 B8R0.5 CCNC(=O)CC(=O)C 1458a_100000070787_100000183381 [0,1,0,0,0,1|2,0,0]=4 367 B8R0.5 CCNC(=O)CC(=O)N 240690a_100015525214_100134613110 [0,1,0,0,0,1|2,0,0]=4 368 B8R0.5 CCNC(=O)CC(=O)N 527a_100015525214_100134613110 [0,1,0,0,0,1|2,0,0]=4 369 B8R0.5 CCOC(=O)CC(=O)C 1458a_100000070787_100000188475 [0,1,0,0,0,1|2,0,0]=4 370 B8R0.5 CCOC(=O)CC(=O)C 1458a_100000243816_200000210301 [0,1,0,0,0,1|2,0,0]=4 371 B8R0.5 CCOC(=O)CC(=O)[13CH3] 1458a_100000243816_200025704644 [0,1,0,0,0,1|2,0,0]=4 372 B8R0.5 CN(CCO)CC(=O)O 269956a_100000746989_100000211926 [0,1,0,0,0,1|2,0,0]=4 373 B8R0.5 CN(CCO)CC(=O)O 269956a_100000747938_200000210301 [0,1,0,0,0,1|2,0,0]=4 374 B8R0.5 CNCC(=O)NC(=O)C 7a_106832991635_100000183797 [0,1,0,0,0,1|2,0,0]=4 375 B8R0.5 CNCC(=O)NC(=O)N 2230a_106832991635_100000182717 [0,1,0,0,0,1|2,0,0]=4 376 B8R0.5 CNCC(=O)NC(=O)N 7a_106832991635_100000182717 [0,1,0,0,0,1|2,0,0]=4 377 B8R0.5 COCC(=O)CC(=O)N 1458a_100000210968_100000187820 [0,1,0,0,0,1|1,0,0]=3 378 B8R0.5 COCC(=O)CC(=O)[O-] 1458a_100000210968_100020667443 [0,1,0,0,0,1|0,0,1]=3 379 B8R0.5 COCC(=O)CC(C)O 1458a_100000210968_100011218427 [0,1,0,0,0,1|1,0,1]=4 380 B8R0.5 COCC(=O)C[N+](=O)[O-] 1458a_100000210968_100000761209 [0,1,0,0,0,1|1,0,1]=4 381 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [0,1,0,0,0,1|2,0,0]=4 382 B8R0.5 CSCC(=O)CC(=O)N 1458a_100000184570_100000187820 [0,1,0,0,0,1|1,1,0]=4 383 B8R0.5 CSCC(=O)CC(=O)[O-] 1458a_100000184570_100020667443 [0,1,0,0,0,1|0,1,1]=4 384 B8R0.5 CSCC(=O)NC(=O)C 62a_200000210301_100000183797 [0,1,0,0,0,1|1,1,0]=4 385 B8R0.5 CSCC(=O)NC(=O)N 62a_200000210301_100000182717 [0,1,0,0,0,1|1,1,0]=4 386 B8R0.5 C[C@@H](O)CC(=O)CCO 1458a_100011933948_100000211926 [0,1,0,0,0,1|1,0,1]=4 387 B8R0.5 N#CCC(=O)CC(=O)N 1458a_100051588842_100000187820 [0,1,0,0,0,1|2,0,0]=4 388 B8R0.5 N#CCC(=O)CC(=O)N 1458a_100134613110_100011214920 [0,1,0,0,0,1|2,0,0]=4 389 B8R0.5 N#CCC(=O)CC(=O)[O-] 1458a_100051588842_100020667443 [0,1,0,0,0,1|1,0,1]=4 390 B8R0.5 NC(=O)CC(=O)CCF 1458a_100134613110_100011217306 [0,1,0,0,0,1|2,0,0]=4 391 B8R0.5 NC(=O)CC(=O)CCO 1458a_100011216618_100000187820 [0,1,0,0,0,1|1,0,0]=3 392 B8R0.5 NC(=O)CC(=O)CCO 1458a_100134613110_100000211926 [0,1,0,0,0,1|1,0,0]=3 393 B8R0.5 O=C(C=C(Cl)Cl)CCO 1458a_100000137448_100000211926 [0,1,0,0,0,1|2,0,0]=4 394 B8R0.5 O=C(CCO)C[N+](=O)[O-] 1458a_100011216618_100000761209 [0,1,0,0,0,1|1,0,1]=4 395 B8R0.5 O=C([O-])CC(=O)CCO 1458a_100011216618_100020667443 [0,1,0,0,0,1|0,0,1]=3 396 B8R0.5 [13CH3]N(CCO)CC(=O)O 269956a_100000747938_200025704644 [0,1,0,0,0,1|2,0,0]=4 397 B8R0.5 [13CH3]SCC(=O)NC(=O)N 62a_200025704644_100000182717 [0,1,0,0,0,1|1,1,0]=4 398 B8R0.16 CN[C@H](CO)CC(=O)O 269956a_100009816507_200000210301 [0,1,0,0,0,1|1,0,1]=4 399 B8R0.16 [13CH3]N[C@H](CO)CC(=O)O 269956a_100009816507_200025704644 [0,1,0,0,0,1|1,0,1]=4 400 B8R0.19 C#CC(=O)CC(=O)CC 1458a_100000211873_100000747405 [0,1,0,0,0,1|2,0,0]=4 401 B8R0.19 C#CC(=O)CC(=O)OC 1458a_100000211873_100000747449 [0,1,0,0,0,1|1,0,1]=4 402 B8R0.19 C=C(C#N)CC(=O)CO 1458a_100000210174_100000694840 [0,1,0,0,0,1|2,0,0]=4 403 B8R0.19 C=CC(=O)CC(=O)CC 1458a_100000185746_100000747405 [0,1,0,0,0,1|2,0,0]=4 404 B8R0.19 C=CC(=O)CC(=O)OC 1458a_100000185746_100000747449 [0,1,0,0,0,1|1,0,1]=4 405 B8R0.19 CCC(=O)CC(=O)CC 1458a_100000210414_100000747405 [0,1,0,0,0,1|2,0,0]=4 406 B8R0.19 CCC(=O)CC(=O)CO 1458a_100000210174_100000747405 [0,1,0,0,0,1|1,0,0]=3 407 B8R0.19 CCC(=O)CC(=O)NC 1458a_100000210414_100000183359 [0,1,0,0,0,1|2,0,0]=4 408 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000210414_100000747449 [0,1,0,0,0,1|1,0,0]=3 409 B8R0.19 CCC(=O)CC(=O)OC 1458a_100000211351_100000210202 [0,1,0,0,0,1|1,0,0]=3 410 B8R0.19 CCC(O)CC(=O)CO 1458a_100000210174_100011218378 [0,1,0,0,0,1|1,0,1]=4 411 B8R0.19 CNC(=O)CC(=O)CO 1458a_100000210174_100000183359 [0,1,0,0,0,1|1,0,0]=3 412 B8R0.19 CNC(=O)CC(=O)OC 240690a_100102657272_100000211351 [0,1,0,0,0,1|2,0,0]=4 413 B8R0.19 COC(=O)CC(=O)CF 1458a_100000211351_100015361967 [0,1,0,0,0,1|1,0,0]=3 414 B8R0.19 COC(=O)CC(=O)CO 1458a_100000210174_100000747449 [0,1,0,0,0,1|0,0,0]=2 415 B8R0.19 C[C@@H](CO)CC(=O)CO 1458a_100000210174_100000059175 [0,1,0,0,0,1|1,0,1]=4 416 B8R0.19 C[C@H](CO)NC(=O)CO 240690a_100000737577_100000210174 [0,1,0,0,0,1|1,0,1]=4 417 B8R0.19 C[C@H](CO)NC(=O)CO 527a_100000737577_100000210174 [0,1,0,0,0,1|1,0,1]=4 418 B8R0.23 C=C(C)CC(=O)C(O)O 1458a_100000233687_100000748629 [0,1,0,0,0,1|2,0,0]=4 419 B8R0.23 C=C(C)CC(=O)[C@@H](C)O 1458a_100000717761_100000748629 [0,1,0,0,0,1|2,0,0]=4 420 B8R0.23 C=C(C)CC(=O)[C@H](C)O 1458a_217856618621_100000748629 [0,1,0,0,0,1|2,0,0]=4 421 B8R0.23 C=C(F)CC(=O)C(O)O 1458a_100000233687_100009893438 [0,1,0,0,0,1|2,0,0]=4 422 B8R0.23 C=C(F)CC(=O)[C@@H](C)O 1458a_100000717761_100009893438 [0,1,0,0,0,1|2,0,0]=4 423 B8R0.23 C=C(F)CC(=O)[C@H](C)O 1458a_217856618621_100009893438 [0,1,0,0,0,1|2,0,0]=4 424 B8R0.23 CC(=O)CC(=O)C(C)C 1458a_100000070787_100000753385 [0,1,0,0,0,1|2,0,0]=4 425 B8R0.23 CC(C)C(=O)CC(=O)N 1458a_100000210198_100000187820 [0,1,0,0,0,1|2,0,0]=4 426 B8R0.23 CC(C)C(=O)CC(=O)N 1458a_100134613110_100000210206 [0,1,0,0,0,1|2,0,0]=4 427 B8R0.23 CC(C)C(=O)CC(=O)[O-] 1458a_100000210198_100020667443 [0,1,0,0,0,1|1,0,1]=4 428 B8R0.23 CC(F)C(=O)CC(=O)N 1458a_100000062450_100000187820 [0,1,0,0,0,1|2,0,0]=4 429 B8R0.23 CC(F)C(=O)CC(=O)[O-] 1458a_100000062450_100020667443 [0,1,0,0,0,1|1,0,1]=4 430 B8R0.23 CC(O)CC(=O)C(O)O 1458a_100000233687_100011218427 [0,1,0,0,0,1|1,0,1]=4 431 B8R0.23 CC(O)CC(=O)[C@@H](C)O 1458a_100000717761_100011218427 [0,1,0,0,0,1|1,0,1]=4 432 B8R0.23 CC(O)CC(=O)[C@H](C)O 1458a_217856618621_100011218427 [0,1,0,0,0,1|1,0,1]=4 433 B8R0.23 C[C@@H](O)C(=O)CC(=O)N 1458a_100000717761_100000187820 [0,1,0,0,0,1|1,0,0]=3 434 B8R0.23 C[C@@H](O)C(=O)CC(=O)[O-] 1458a_100000717761_100020667443 [0,1,0,0,0,1|0,0,1]=3 435 B8R0.23 C[C@@H](O)C(=O)C[N+](=O)[O-] 1458a_100000717761_100000761209 [0,1,0,0,0,1|1,0,1]=4 436 B8R0.23 C[C@H](O)C(=O)CC(=O)N 1458a_217856618621_100000187820 [0,1,0,0,0,1|1,0,0]=3 437 B8R0.23 C[C@H](O)C(=O)CC(=O)[O-] 1458a_217856618621_100020667443 [0,1,0,0,0,1|0,0,1]=3 438 B8R0.23 C[C@H](O)C(=O)C[N+](=O)[O-] 1458a_217856618621_100000761209 [0,1,0,0,0,1|1,0,1]=4 439 B8R0.23 NC(=O)CC(=O)C(O)O 1458a_100000233687_100000187820 [0,1,0,0,0,1|1,0,0]=3 440 B8R0.23 O=C(C[N+](=O)[O-])C(O)O 1458a_100000233687_100000761209 [0,1,0,0,0,1|1,0,1]=4 441 B8R0.23 O=C([O-])CC(=O)C(O)O 1458a_100000233687_100020667443 [0,1,0,0,0,1|0,0,1]=3 442 B8R0.24 CS(=O)(=O)NC(=O)CO 2740a_100000171171_100000210174 [0,1,0,0,0,1|1,0,1]=4 443 B8R0.24 NS(=O)(=O)CC(=O)CO 1458a_100000210174_100000741382 [0,1,0,0,0,1|1,0,1]=4 444 B8R0.24 O=C(CO)CS(=O)(=O)[O-] 1458a_100000210174_100009817235 [0,1,0,0,0,1|1,0,1]=4 445 B8R0.3 C#CCC(=O)C(=O)NC 1458a_100011218921_100000184674 [0,2,0,0,0,0|2,0,0]=4 446 B8R0.3 C/C=C(\C)/C(=O)CCO 1458a_100020587367_100000211926 [0,2,0,0,0,0|2,0,0]=4 447 B8R0.3 C=C(CNC)C(=O)OC 34a_100102657272_100009813391 [0,2,0,0,0,0|2,0,0]=4 448 B8R0.3 C=C(CO)C(=O)NNC 22a_100016993582_200000705526 [0,2,0,0,0,0|2,0,0]=4 449 B8R0.3 C=C(COC)C(=O)OC 34a_100138415774_100009813391 [0,2,0,0,0,0|1,0,0]=3 450 B8R0.3 C=C(CSC)C(=O)OC 62a_100009813391_200000210301 [0,2,0,0,0,0|1,1,0]=4 451 B8R0.3 C=C(CSC)C(=O)OC 62a_200000210301_100009813391 [0,2,0,0,0,0|1,1,0]=4 452 B8R0.3 C=C(CS[13CH3])C(=O)OC 62a_100009813391_200025704644 [0,2,0,0,0,0|1,1,0]=4 453 B8R0.3 C=C(CS[13CH3])C(=O)OC 62a_200025704644_100009813391 [0,2,0,0,0,0|1,1,0]=4 454 B8R0.3 C=CCC(=O)C(=O)NC 1458a_100011218921_100000210623 [0,2,0,0,0,0|2,0,0]=4 455 B8R0.3 CC(CCO)C(=O)CO 1458a_100000210174_100009893172 [0,2,0,0,0,0|1,0,1]=4 456 B8R0.3 CCC(=O)/C(=N/OC)/C 1458a_100160996864_100000210202 [0,2,0,0,0,0|2,0,0]=4 457 B8R0.3 CCC(O)C(=O)CCO 1458a_100011196387_100000211926 [0,2,0,0,0,0|1,0,1]=4 458 B8R0.3 CCCC(=O)C(=O)NC 1458a_100011218921_100000210303 [0,2,0,0,0,0|2,0,0]=4 459 B8R0.3 CCNC(=O)C(=O)CC 1458a_200011297158_100000210202 [0,2,0,0,0,0|2,0,0]=4 460 B8R0.3 CCNC(=O)C(=O)CF 1458a_200011297158_100015361967 [0,2,0,0,0,0|2,0,0]=4 461 B8R0.3 CCNC(=O)C(=O)NC 1626a_100102657272_200011297158 [0,2,0,0,0,0|2,0,0]=4 462 B8R0.3 CCNC(=O)C(=O)NC 240690a_100015525214_100011218921 [0,2,0,0,0,0|2,0,0]=4 463 B8R0.3 CCNC(=O)C(=O)NC 240690a_100102657272_200011297158 [0,2,0,0,0,0|2,0,0]=4 464 B8R0.3 CCNC(=O)C(=O)NC 527a_100015525214_100011218921 [0,2,0,0,0,0|2,0,0]=4 465 B8R0.3 CCNC(=O)C(=O)NC 527a_100102657272_200011297158 [0,2,0,0,0,0|2,0,0]=4 466 B8R0.3 CCNC(=O)C(=O)OC 11a_100015525214_100000024059 [0,2,0,0,0,0|1,0,0]=3 467 B8R0.3 CCNC(=O)C(=O)OC 240690a_100015525214_100000024059 [0,2,0,0,0,0|1,0,0]=3 468 B8R0.3 CCNC(=O)C(=O)OC 527a_100015525214_100000024059 [0,2,0,0,0,0|1,0,0]=3 469 B8R0.3 CCOC(=O)C(=O)NC 11a_106832991635_100014798877 [0,2,0,0,0,0|2,0,0]=4 470 B8R0.3 CCOC(=O)C(=O)NC 1626a_100102657272_100014798877 [0,2,0,0,0,0|2,0,0]=4 471 B8R0.3 CCOC(=O)C(=O)NC 240690a_100102657272_100014798877 [0,2,0,0,0,0|2,0,0]=4 472 B8R0.3 CN(CCO)C(=O)CO 240690a_100000210263_100000210174 [0,2,0,0,0,0|2,0,0]=4 473 B8R0.3 CN(CCO)C(=O)CO 527a_100000210263_100000210174 [0,2,0,0,0,0|2,0,0]=4 474 B8R0.3 CNC(=O)C(=O)CC#N 1458a_100011218921_100011214920 [0,2,0,0,0,0|2,0,0]=4 475 B8R0.3 CNC(=O)C(=O)CCF 1458a_100011218921_100011217306 [0,2,0,0,0,0|2,0,0]=4 476 B8R0.3 CNC(=O)C(=O)CCO 1458a_100011218921_100000211926 [0,2,0,0,0,0|1,0,0]=3 477 B8R0.3 CNCC(=O)C(=O)OC 34a_100102657272_100011610305 [0,2,0,0,0,0|1,0,0]=3 478 B8R0.3 CO/N=C(\C)/C(=O)CF 1458a_100160996864_100015361967 [0,2,0,0,0,0|2,0,0]=4 479 B8R0.3 COC(=O)C(=O)CSC 62a_100011610305_200000210301 [0,2,0,0,0,0|0,1,0]=3 480 B8R0.3 COC(=O)C(=O)CSC 62a_200000210301_100011610305 [0,2,0,0,0,0|0,1,0]=3 481 B8R0.3 COC(=O)C(=O)CS[13CH3] 62a_100011610305_200025704644 [0,2,0,0,0,0|0,1,0]=3 482 B8R0.3 COC(=O)C(=O)CS[13CH3] 62a_200025704644_100011610305 [0,2,0,0,0,0|0,1,0]=3 483 B8R0.3 COC(=O)C(C)CO[13CH3] 34a_100000749362_200025704644 [0,2,0,0,0,0|1,0,1]=4 484 B8R0.3 COC(=O)C(C)CO[13CH3] 7a_100000749362_200025704644 [0,2,0,0,0,0|1,0,1]=4 485 B8R0.3 COC(=O)C(F)CO[13CH3] 34a_200009849844_200025704644 [0,2,0,0,0,0|1,0,1]=4 486 B8R0.3 COC(=O)[C@H](N)CO[13CH3] 34a_100000003586_200025704644 [0,2,0,0,0,0|1,0,1]=4 487 B8R0.3 COC(C)C(=O)CCO 1458a_100000743197_100000211926 [0,2,0,0,0,0|1,0,1]=4 488 B8R0.3 COCC(=O)C(=O)OC 34a_100138415774_100011610305 [0,2,0,0,0,0|0,0,0]=2 489 B8R0.3 COCC(C)C(=O)CO 1458a_100000210174_100000765312 [0,2,0,0,0,0|1,0,1]=4 490 B8R0.3 COCC(C)C(=O)OC 34a_100000749362_200000210301 [0,2,0,0,0,0|1,0,1]=4 491 B8R0.3 COCC(C)C(=O)OC 34a_100138415774_100000698445 [0,2,0,0,0,0|1,0,1]=4 492 B8R0.3 COCC(C)C(=O)OC 7a_100000749362_200000210301 [0,2,0,0,0,0|1,0,1]=4 493 B8R0.3 COCC(F)C(=O)OC 34a_200009849844_200000210301 [0,2,0,0,0,0|1,0,1]=4 494 B8R0.3 COC[C@@H](N)C(=O)OC 34a_100000003586_200000210301 [0,2,0,0,0,0|1,0,1]=4 495 B8R0.3 O=C(CCO)C(O)CO 1458a_100011215603_100000211926 [0,2,0,0,0,0|0,0,2]=4 496 B8R0.8 C#CCNC(=O)C(=O)N 240690a_100000212058_100011215815 [0,2,0,0,0,0|2,0,0]=4 497 B8R0.8 C=C(C)C(=O)CCCO 1458a_100000185857_100011215043 [0,2,0,0,0,0|2,0,0]=4 498 B8R0.8 C=C(C)C(=O)CCOC 1458a_100000185857_100000233755 [0,2,0,0,0,0|2,0,0]=4 499 B8R0.8 C=CCNC(=O)C(=O)N 240690a_100020586998_100011215815 [0,2,0,0,0,0|2,0,0]=4 500 B8R0.8 CC(=O)C(=O)CSCF 62a_100011261029_100015361967 [0,2,0,0,0,0|1,1,0]=4 501 B8R0.8 CC(=O)C(=O)CSCF 62a_100015361967_100011261029 [0,2,0,0,0,0|1,1,0]=4 502 B8R0.8 CCCNC(=O)C(=O)C 1458a_200011297150_200000210301 [0,2,0,0,0,0|2,0,0]=4 503 B8R0.8 CCCNC(=O)C(=O)N 240690a_100020643023_100011215815 [0,2,0,0,0,0|2,0,0]=4 504 B8R0.8 CCCNC(=O)C(=O)[13CH3] 1458a_200011297150_200025704644 [0,2,0,0,0,0|2,0,0]=4 505 B8R0.8 CCNNC(=O)C(=O)N 22a_100000756455_100011215815 [0,2,0,0,0,0|2,0,0]=4 506 B8R0.8 CCOCC(=O)C(=O)C 34a_100121572206_100011261029 [0,2,0,0,0,0|1,0,0]=3 507 B8R0.8 CCSCC(=O)C(=O)C 62a_100000210202_100011261029 [0,2,0,0,0,0|1,1,0]=4 508 B8R0.8 CCSCC(=O)C(=O)C 62a_100011261029_100000210202 [0,2,0,0,0,0|1,1,0]=4 509 B8R0.8 COCCC(=O)C(O)O 1458a_100000233687_100000233755 [0,2,0,0,0,0|0,0,2]=4 510 B8R0.8 COCCC(=O)[C@@H](C)O 1458a_100000717761_100000233755 [0,2,0,0,0,0|1,0,1]=4 511 B8R0.8 COCCC(=O)[C@H](C)O 1458a_217856618621_100000233755 [0,2,0,0,0,0|1,0,1]=4 512 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,2,0,0,0,0|1,0,1]=4 513 B8R0.8 C[C@@H](O)C(=O)CCCO 1458a_100000717761_100011215043 [0,2,0,0,0,0|1,0,1]=4 514 B8R0.8 C[C@@H](O)C(=O)NCCO 240690a_100000210304_100000717761 [0,2,0,0,0,0|1,0,1]=4 515 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,2,0,0,0,0|1,0,1]=4 516 B8R0.8 C[C@H](O)C(=O)CCCO 1458a_217856618621_100011215043 [0,2,0,0,0,0|1,0,1]=4 517 B8R0.8 C[C@H](O)C(=O)NCCO 240690a_100000210304_217856618621 [0,2,0,0,0,0|1,0,1]=4 518 B8R0.8 NC(=O)C(=O)NCCF 240690a_100000724931_100011215815 [0,2,0,0,0,0|2,0,0]=4 519 B8R0.8 NC(=O)C(=O)NCCO 240690a_100000210304_100011215815 [0,2,0,0,0,0|1,0,0]=3 520 B8R0.8 O=C(CCCO)C(O)O 1458a_100000233687_100011215043 [0,2,0,0,0,0|0,0,2]=4 521 B8R0.8 O=C(NCCO)C(O)O 240690a_100000210304_100000233687 [0,2,0,0,0,0|0,0,2]=4 522 B8R0.14 CC(C)(O)C(=O)CCO 1458a_100000242741_100000211926 [0,2,0,0,0,0|1,0,1]=4 523 B8R0.15 CCNC(CO)C(=O)O 269956a_100000187304_100000210202 [0,2,0,0,0,0|1,0,1]=4 524 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [0,2,0,0,0,0|1,0,1]=4 525 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [0,2,0,0,0,0|1,0,1]=4 526 B8R0.15 O=C(O)C(CO)NCF 269956a_100000187304_100015361967 [0,2,0,0,0,0|1,0,1]=4 527 B8R0.20 CNC(CO)C(=O)OC 34a_100102657272_100012276630 [0,2,0,0,0,0|1,0,1]=4 528 B8R0.20 COC(=O)C(CO)OC 34a_100138415774_100012276630 [0,2,0,0,0,0|0,0,2]=4 529 B8R0.20 COC(=O)C(CO)SC 62a_100012276630_200000210301 [0,2,0,0,0,0|0,1,1]=4 530 B8R0.20 COC(=O)C(CO)SC 62a_200000210301_100012276630 [0,2,0,0,0,0|0,1,1]=4 531 B8R0.20 COC(=O)C(CO)S[13CH3] 62a_100012276630_200025704644 [0,2,0,0,0,0|0,1,1]=4 532 B8R0.20 COC(=O)C(CO)S[13CH3] 62a_200025704644_100012276630 [0,2,0,0,0,0|0,1,1]=4 533 B8R0.18 CC(O)C(N[13CH3])C(=O)O 269956a_100000185852_200025704644 [0,2,0,0,0,0|1,0,1]=4 534 B8R0.18 CN(C)[C@@H](CO)C(=O)O 269956a_100015362447_200000210301 [0,2,0,0,0,0|1,0,1]=4 535 B8R0.18 CN([13CH3])[C@@H](CO)C(=O)O 269956a_100015362447_200025704644 [0,2,0,0,0,0|1,0,1]=4 536 B8R0.18 CNC(C(=O)O)C(C)O 269956a_100000185852_200000210301 [0,2,0,0,0,0|1,0,1]=4 537 B6R1.2 Oc1ccoc1 271570a_203496583355_100011215275 [1,0,0,1,0,0|1,0,1]=4 538 B6R1.2 Oc1cnoc1 271570a_203496583355_100009815712 [1,0,0,1,0,0|2,0,0]=4 539 B6R1.11 CC(=O)C1CO1 1458a_100000701028_200000210301 [1,0,0,1,0,0|1,0,1]=4 540 B6R1.11 [13CH3]C(=O)C1CO1 1458a_100000701028_200025704644 [1,0,0,1,0,0|1,0,1]=4 541 B8R1.1 OCc1cc(cs1)O 271570a_203496583355_100000238369 [0,0,0,1,0,1|1,1,0]=4 542 B8R1.1 OCc1ccc(o1)O 271570a_203496583355_100000246276 [0,0,0,1,0,1|2,0,0]=4 543 B8R1.1 OCc1ccc(s1)O 271570a_203496583355_100000246291 [0,0,0,1,0,1|2,0,0]=4 544 B8R1.1 OCc1cnc(s1)O 271570a_203496583355_100009816753 [0,0,0,1,0,1|2,0,0]=4 545 B8R1.1 OCc1csc(n1)O 271570a_203496583355_100009816749 [0,0,0,1,0,1|1,1,0]=4 546 B8R1.1 OCc1nc(cs1)O 271570a_203496583355_100012000107 [0,0,0,1,0,1|1,1,0]=4 547 B8R1.1 OCc1ncc(s1)O 271570a_203496583355_100000696694 [0,0,0,1,0,1|2,0,0]=4 548 B8R1.31 CC(=O)C1CCC1=O 1458a_100000070787_100009892977 [0,0,0,1,0,1|2,0,0]=4 549 B8R1.40 O=C(CO)CC1CO1 1458a_100000210174_100011216344 [0,0,0,1,0,1|1,0,1]=4 550 B8R1.40 O=C(CO)C[C@@H]1CO1 1458a_100000210174_100000745022 [0,0,0,1,0,1|1,0,1]=4 551 B8R1.7 CC(=O)C1=CCOC1 1458a_100000139269_200000210301 [0,1,0,1,0,0|2,0,0]=4 552 B8R1.7 CC(=O)C1=COCC1 1458a_100000750620_200000210301 [0,1,0,1,0,0|2,0,0]=4 553 B8R1.7 [13CH3]C(=O)C1=CCOC1 1458a_100000139269_200025704644 [0,1,0,1,0,0|2,0,0]=4 554 B8R1.7 [13CH3]C(=O)C1=COCC1 1458a_100000750620_200025704644 [0,1,0,1,0,0|2,0,0]=4 555 B8R1.37 O=C(CCO)C1CO1 1458a_100000701028_100000211926 [0,1,0,1,0,0|1,0,1]=4 556 B8R1.11 OCc1ccsc1O 271570a_203496583355_100009816922 [0,1,0,1,0,0|1,1,0]=4 557 B8R1.11 OCc1cscc1O 271570a_203496583355_100000724555 [0,1,0,1,0,0|1,1,0]=4 558 B8R1.11 OCc1sccc1O 271570a_203496583355_100000702026 [0,1,0,1,0,0|1,1,0]=4 559 B8R1.11 OCc1scnc1O 271570a_203496583355_100012000948 [0,1,0,1,0,0|1,1,0]=4 560 B8R1.38 O=C(CO)C1COC1 1458a_100000210174_100000687716 [0,1,0,1,0,0|1,0,1]=4 561 B8R0.9 C=C(C)CCC(=O)CO 1458a_100000210174_100000730704 [0,0,0,0,0,2|2,0,0]=4 562 B8R0.9 C=C(C)CNC(=O)CO 240690a_100000765925_100000210174 [0,0,0,0,0,2|2,0,0]=4 563 B8R0.9 C=C(C)CNC(=O)CO 527a_100000765925_100000210174 [0,0,0,0,0,2|2,0,0]=4 564 B8R0.9 CC(=CCC(=O)CO)C 1458a_100000210174_100000761012 [0,0,0,0,0,2|2,0,0]=4 565 B8R0.9 CC(=O)NCC(=O)CF 1458a_100000194580_100015361967 [0,0,0,0,0,2|2,0,0]=4 566 B8R0.9 CC(=O)NN=C(C)CO 4a_100000189765_100000211253 [0,0,0,0,0,2|2,0,0]=4 567 B8R0.9 CC(=O)NNC(=O)CO 22a_100000189765_100000210174 [0,0,0,0,0,2|1,0,0]=3 568 B8R0.9 CC(=O)OCC(=O)CF 1458a_100000183556_100015361967 [0,0,0,0,0,2|2,0,0]=4 569 B8R0.9 CC(=O)SCC(=O)CF 1458a_100000049016_100015361967 [0,0,0,0,0,2|2,0,0]=4 570 B8R0.9 CC(O)CCC(=O)CO 1458a_100000210174_100012276601 [0,0,0,0,0,2|1,0,1]=4 571 B8R0.9 CC(O)CNC(=O)CO 240690a_100000210904_100000210174 [0,0,0,0,0,2|1,0,1]=4 572 B8R0.9 CC(O)CNC(=O)CO 527a_100000210904_100000210174 [0,0,0,0,0,2|1,0,1]=4 573 B8R0.9 CCC(=O)CCC(=O)N 1458a_100011215257_100000210202 [0,0,0,0,0,2|2,0,0]=4 574 B8R0.9 CCC(=O)CNC(=O)C 1458a_100000194580_100000210202 [0,0,0,0,0,2|2,0,0]=4 575 B8R0.9 CCC(=O)CNC(=O)N 1458a_100000184981_100000210202 [0,0,0,0,0,2|2,0,0]=4 576 B8R0.9 CCC(=O)COC(=O)C 1458a_100000183556_100000210202 [0,0,0,0,0,2|2,0,0]=4 577 B8R0.9 CCC(=O)CSC(=O)C 1458a_100000049016_100000210202 [0,0,0,0,0,2|2,0,0]=4 578 B8R0.9 CCC(=O)NCC(=O)C 1458a_100000194589_200000210301 [0,0,0,0,0,2|2,0,0]=4 579 B8R0.9 CCC(=O)NCC(=O)N 11a_100000711301_100000210414 [0,0,0,0,0,2|2,0,0]=4 580 B8R0.9 CCC(=O)NCC(=O)N 240690a_100000711301_100000210414 [0,0,0,0,0,2|2,0,0]=4 581 B8R0.9 CCC(=O)NCC(=O)N 527a_100000711301_100000210414 [0,0,0,0,0,2|2,0,0]=4 582 B8R0.9 CCC(=O)NCC(=O)[13CH3] 1458a_100000194589_200025704644 [0,0,0,0,0,2|2,0,0]=4 583 B8R0.9 CCC(=O)NNC(=O)C 22a_100000183195_100000070787 [0,0,0,0,0,2|2,0,0]=4 584 B8R0.9 CCC(=O)NNC(=O)C 22a_100000189765_100000210414 [0,0,0,0,0,2|2,0,0]=4 585 B8R0.9 C[C@H](CO)NCC(=O)O 269956a_100016091260_100016084084 [0,0,0,0,0,2|1,0,1]=4 586 B8R0.9 NC(=O)CCC(=O)CF 1458a_100011215257_100015361967 [0,0,0,0,0,2|2,0,0]=4 587 B8R0.9 NC(=O)CNC(=O)CO 240690a_100000711301_100000210174 [0,0,0,0,0,2|1,0,0]=3 588 B8R0.9 NC(=O)CNC(=O)CO 527a_100000711301_100000210174 [0,0,0,0,0,2|1,0,0]=3 589 B8R0.9 NC(=O)NCC(=O)CF 1458a_100000184981_100015361967 [0,0,0,0,0,2|2,0,0]=4