0 B8R0.8 C#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000184674 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,0,0,0,0,0|4,0,0]=4 2 B8R0.8 CC(C)C(N)CCO[13CH3] 34a_100161115045_200025704644 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.8 CC(CNCF)C(=O)O 269956a_100000749485_100015361967 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.8 CC(OCCN)C(=O)N 34a_100000210304_100000702099 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.8 CCCCC(C)C(=O)C 1458a_100000070787_200011215066 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.8 CCCCC(C)C(=O)C 1458a_100000725509_200000210301 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.8 CCCCC(C)C(=O)[13CH3] 1458a_100000725509_200025704644 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.8 CCCCC(O)C(=O)C 1458a_100000720857_200000210301 [0,0,0,0,0,0|4,0,0]=4 9 B8R0.8 CCCCC(O)C(=O)[13CH3] 1458a_100000720857_200025704644 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.8 CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210207 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.8 CCNCC(F)C(=O)O 269956a_100000084737_100000210202 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.8 CCOC[C@H](N)C(=O)N 34a_100000729942_100000210202 [0,0,0,0,0,0|4,0,0]=4 14 B8R0.8 COCCC(N)C(C)C 34a_100161115045_200000210301 [0,0,0,0,0,0|3,0,1]=4 15 B8R0.8 COCCN(C)C(=O)C 11a_100000743101_100015343762 [0,0,0,0,0,0|4,0,0]=4 16 B8R0.8 COCCN(C)C(=O)C 1626a_100000743101_100015343762 [0,0,0,0,0,0|4,0,0]=4 17 B8R0.8 COCCN(C)C(=O)C 240690a_100000743101_100015343762 [0,0,0,0,0,0|4,0,0]=4 18 B8R0.8 COCCN(C)C(=O)C 527a_100000743101_100103153847 [0,0,0,0,0,0|4,0,0]=4 19 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,0,0,0,0,0|3,0,0]=3 20 B8R0.8 COCN[C@H](C)C(=O)N 2230a_100000119354_100000766300 [0,0,0,0,0,0|4,0,0]=4 21 B8R0.8 COCSC(C)C(=O)C 62a_100000766300_100009814033 [0,0,0,0,0,0|4,0,0]=4 22 B8R0.8 COCSC(C)C(=O)C 62a_100009814033_100000766300 [0,0,0,0,0,0|4,0,0]=4 23 B8R0.8 COCSC(C)C(=O)N 62a_100000702099_100000766300 [0,0,0,0,0,0|4,0,0]=4 24 B8R0.8 COCSC(C)C(=O)N 62a_100000766300_100000702099 [0,0,0,0,0,0|4,0,0]=4 25 B8R0.8 COCSC(F)C(=O)N 62a_100000766300_100009813875 [0,0,0,0,0,0|4,0,0]=4 26 B8R0.8 COCSC(F)C(=O)N 62a_100009813875_100000766300 [0,0,0,0,0,0|4,0,0]=4 27 B8R0.8 COCSC(F)C(=O)[O-] 62a_100000766300_100020610796 [0,0,0,0,0,0|3,0,1]=4 28 B8R0.8 COCSC(F)C(=O)[O-] 62a_100020610796_100000766300 [0,0,0,0,0,0|3,0,1]=4 29 B8R0.8 CSCCC(O)C(=O)C 1458a_100000685904_200000210301 [0,0,0,0,0,0|3,1,0]=4 30 B8R0.8 CSCCC(O)C(=O)[13CH3] 1458a_100000685904_200025704644 [0,0,0,0,0,0|3,1,0]=4 31 B8R0.8 CSCN[C@@H](C)C(=O)O 269956a_100000743915_100011218213 [0,0,0,0,0,0|3,1,0]=4 32 B8R0.8 C[C@H](NCC#N)C(=O)O 269956a_100000743915_100011215382 [0,0,0,0,0,0|3,0,1]=4 33 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,0,0,0,0,0|4,0,0]=4 34 B8R0.8 C[C@H](NCCF)C(=O)O 269956a_100000743915_100011217306 [0,0,0,0,0,0|4,0,0]=4 35 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,0,0,0,0,0|4,0,0]=4 36 B8R0.8 NC(=O)[C@@H](N)COCF 34a_100000729942_100015361967 [0,0,0,0,0,0|4,0,0]=4 37 B8R0.8 NCCOC(F)C(=O)N 34a_100000210304_100009813875 [0,0,0,0,0,0|4,0,0]=4 38 B8R0.8 NCCOC(F)C(=O)[O-] 34a_100000210304_100020610796 [0,0,0,0,0,0|3,0,1]=4 39 B8R0.8 O=C(O)C(F)CNCF 269956a_100000084737_100015361967 [0,0,0,0,0,0|4,0,0]=4 40 B7R0.3 COCCC(=NO)N 34a_100000749954_200000210301 [1,0,0,0,0,0|2,0,1]=4 41 B7R0.3 [13CH3]OCCC(=NO)N 34a_100000749954_200025704644 [1,0,0,0,0,0|2,0,1]=4 42 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [1,0,0,0,0,0|3,0,0]=4 43 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [1,0,0,0,0,0|3,0,0]=4 44 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [1,0,0,0,0,0|3,0,0]=4 45 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,0,0,0,0,0|3,0,0]=4 46 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,0,0,0,0,0|3,0,0]=4 47 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,0,0,0,0,0|3,0,0]=4 48 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,0,0,0,0,0|3,0,0]=4 49 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,0,0,0,0,0|3,0,0]=4 50 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [1,0,0,0,0,0|2,0,1]=4 51 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [1,0,0,0,0,0|2,0,1]=4 52 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [1,0,0,0,0,0|3,0,0]=4 53 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,0,0,0,0,0|3,0,0]=4 54 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,0,0,0,0,0|3,0,0]=4 55 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [1,0,0,0,0,0|2,0,0]=3 56 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [1,0,0,0,0,0|2,0,0]=3 57 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [1,0,0,0,0,0|2,1,0]=4 58 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [1,0,0,0,0,0|2,1,0]=4 59 B7R0.4 CC(=O)NCCO[13CH3] 34a_100000158858_200025704644 [1,0,0,0,0,0|3,0,0]=4 60 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [1,0,0,0,0,0|3,0,0]=4 61 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [1,0,0,0,0,0|3,0,0]=4 62 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [1,0,0,0,0,0|3,0,0]=4 63 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,0,0,0,0,0|3,0,0]=4 64 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [1,0,0,0,0,0|3,0,0]=4 65 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [1,0,0,0,0,0|3,0,0]=4 66 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [1,0,0,0,0,0|3,0,0]=4 67 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [1,0,0,0,0,0|3,0,0]=4 68 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [1,0,0,0,0,0|3,0,0]=4 69 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [1,0,0,0,0,0|2,0,0]=3 70 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [1,0,0,0,0,0|2,0,0]=3 71 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [1,0,0,0,0,0|2,0,0]=3 72 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [1,0,0,0,0,0|2,0,0]=3 73 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [1,0,0,0,0,0|2,0,0]=3 74 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [1,0,0,0,0,0|2,0,0]=3 75 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [1,0,0,0,0,0|2,0,0]=3 76 B7R0.4 COCCCC(C)O 34a_100138415774_200000718107 [1,0,0,0,0,0|2,0,1]=4 77 B7R0.4 COCCC[N+](=O)[O-] 34a_200000037920_200000210301 [1,0,0,0,0,0|2,0,1]=4 78 B7R0.4 COCCNC(=O)C 1626a_100000209980_100015343762 [1,0,0,0,0,0|3,0,0]=4 79 B7R0.4 COCCNC(=O)C 240690a_100000209980_100015343762 [1,0,0,0,0,0|3,0,0]=4 80 B7R0.4 COCCNC(=O)C 34a_100000158858_200000210301 [1,0,0,0,0,0|3,0,0]=4 81 B7R0.4 COCCNC(=O)C 527a_100000209980_100103153847 [1,0,0,0,0,0|3,0,0]=4 82 B7R0.4 COCCNC(=O)N 34a_100000181757_200000210301 [1,0,0,0,0,0|3,0,0]=4 83 B7R0.4 COCCOC(=O)C 34a_100138415774_100009814007 [1,0,0,0,0,0|3,0,0]=4 84 B7R0.4 COCCOC(=O)N 34a_100138415774_200011214921 [1,0,0,0,0,0|3,0,0]=4 85 B7R0.4 COCCOC(=O)N 7a_100000766696_200000210301 [1,0,0,0,0,0|3,0,0]=4 86 B7R0.4 COCNCC(=O)N 2230a_100000711301_100000766300 [1,0,0,0,0,0|3,0,0]=4 87 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,0,0,0,0,0|2,0,0]=3 88 B7R0.4 COCSCC(=O)N 62a_100000747473_100000766300 [1,0,0,0,0,0|3,0,0]=4 89 B7R0.4 COCSCC(=O)N 62a_100000766300_100000747473 [1,0,0,0,0,0|3,0,0]=4 90 B7R0.4 COCSCC(=O)[O-] 62a_100000766300_100020667443 [1,0,0,0,0,0|2,0,1]=4 91 B7R0.4 COCSCC(=O)[O-] 62a_100020667443_100000766300 [1,0,0,0,0,0|2,0,1]=4 92 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [1,0,0,0,0,0|2,1,0]=4 93 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [1,0,0,0,0,0|2,1,0]=4 94 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [1,0,0,0,0,0|2,1,0]=4 95 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [1,0,0,0,0,0|2,1,0]=4 96 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [1,0,0,0,0,0|2,1,0]=4 97 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [1,0,0,0,0,0|2,1,0]=4 98 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,0,0,0,0,0|2,1,0]=4 99 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,0,0,0,0,0|2,0,1]=4 100 B7R0.4 NCCOCC(=O)N 34a_100000210304_100000187820 [1,0,0,0,0,0|3,0,0]=4 101 B7R0.4 NCCOCC(=O)[O-] 34a_100000210304_100020667443 [1,0,0,0,0,0|2,0,1]=4 102 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,0,0,0,0,0|3,0,0]=4 103 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,0,0,0,0,0|3,0,0]=4 104 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,0,0,0,0,0|3,0,0]=4 105 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [1,0,0,0,0,0|2,0,1]=4 106 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,0,0,0,0,0|3,0,0]=4 107 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [1,0,0,0,0,0|3,0,0]=4 108 B7R0.4 [13CH3]OCCC[N+](=O)[O-] 34a_200000037920_200025704644 [1,0,0,0,0,0|2,0,1]=4 109 B7R0.4 [13CH3]OCCNC(=O)N 34a_100000181757_200025704644 [1,0,0,0,0,0|3,0,0]=4 110 B7R0.4 [13CH3]OCCOC(=O)N 7a_100000766696_200025704644 [1,0,0,0,0,0|3,0,0]=4 111 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [1,0,0,0,0,0|2,1,0]=4 112 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [1,0,0,0,0,0|2,1,0]=4 113 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,0,0,0,0,0|2,0,0]=3 114 B7R0.5 CC(=O)C(C)CO[13CH3] 34a_100000032740_200025704644 [1,0,0,0,0,0|3,0,0]=4 115 B7R0.5 CC(=O)C(C)CO[13CH3] 7a_100000032740_200025704644 [1,0,0,0,0,0|3,0,0]=4 116 B7R0.5 CC(=O)N(C)CCO 240690a_100000210263_100015343762 [1,0,0,0,0,0|3,0,0]=4 117 B7R0.5 CC(=O)N(C)CCO 527a_100000210263_100103153847 [1,0,0,0,0,0|3,0,0]=4 118 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,0,0,0,0,0|3,0,0]=4 119 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [1,0,0,0,0,0|3,0,0]=4 120 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [1,0,0,0,0,0|3,0,0]=4 121 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [1,0,0,0,0,0|3,0,0]=4 122 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [1,0,0,0,0,0|3,0,0]=4 123 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [1,0,0,0,0,0|3,0,0]=4 124 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [1,0,0,0,0,0|3,0,0]=4 125 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,0,0,0,0,0|3,0,0]=4 126 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [1,0,0,0,0,0|3,0,0]=4 127 B7R0.5 COCC(C)C(=O)C 1458a_100000070787_100000765312 [1,0,0,0,0,0|3,0,0]=4 128 B7R0.5 COCC(C)C(=O)C 1458a_100000751857_200000210301 [1,0,0,0,0,0|3,0,0]=4 129 B7R0.5 COCC(C)C(=O)C 34a_100000032740_200000210301 [1,0,0,0,0,0|3,0,0]=4 130 B7R0.5 COCC(C)C(=O)C 7a_100000032740_200000210301 [1,0,0,0,0,0|3,0,0]=4 131 B7R0.5 COCC(C)C(=O)[13CH3] 1458a_100000751857_200025704644 [1,0,0,0,0,0|3,0,0]=4 132 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [1,0,0,0,0,0|2,0,0]=3 133 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [1,0,0,0,0,0|3,0,0]=4 134 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [1,0,0,0,0,0|3,0,0]=4 135 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [1,0,0,0,0,0|2,0,0]=3 136 B9R0.6 COCN(C)C(C)C(=O)O 269956a_100000749554_100000766300 [0,1,0,0,0,0|3,0,0]=4 137 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,1,0,0,0,0|3,0,0]=4 138 B9R0.8 CCCCC(C)C(=O)CO 1458a_100000210174_200011215066 [0,1,0,0,0,0|3,0,0]=4 139 B9R0.8 CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210202 [0,1,0,0,0,0|3,0,0]=4 140 B9R0.8 CNCCC(C)C(=O)OC 2230a_106832991635_100000034942 [0,1,0,0,0,0|3,0,0]=4 141 B9R0.8 CNCCC(C)C(=O)OC 34a_100102657272_100000034942 [0,1,0,0,0,0|3,0,0]=4 142 B9R0.8 CNCCC(C)C(=O)OC 7a_106832991635_100000034942 [0,1,0,0,0,0|3,0,0]=4 143 B9R0.8 COC(=O)C(C)CCSC 62a_100000034942_200000210301 [0,1,0,0,0,0|2,1,0]=4 144 B9R0.8 COC(=O)C(C)CCSC 62a_200000210301_100000034942 [0,1,0,0,0,0|2,1,0]=4 145 B9R0.8 COC(=O)C(C)CCS[13CH3] 62a_100000034942_200025704644 [0,1,0,0,0,0|2,1,0]=4 146 B9R0.8 COC(=O)C(C)CCS[13CH3] 62a_200025704644_100000034942 [0,1,0,0,0,0|2,1,0]=4 147 B9R0.8 COC(=O)C(C)OCCN 34a_100000210304_100000211248 [0,1,0,0,0,0|3,0,0]=4 148 B9R0.8 COC(=O)[C@H](N)COCF 34a_100000003586_100015361967 [0,1,0,0,0,0|3,0,0]=4 149 B9R0.8 COCCC(C)C(=O)OC 34a_100138415774_100000034942 [0,1,0,0,0,0|2,0,0]=3 150 B9R0.8 COCCN(C)C(=O)CO 240690a_100000743101_100000210174 [0,1,0,0,0,0|3,0,0]=4 151 B9R0.8 COCCN(C)C(=O)CO 527a_100000743101_100000210174 [0,1,0,0,0,0|3,0,0]=4 152 B9R0.8 COCSC(C)C(=O)OC 62a_100000211248_100000766300 [0,1,0,0,0,0|3,0,0]=4 153 B9R0.8 COCSC(C)C(=O)OC 62a_100000766300_100000211248 [0,1,0,0,0,0|3,0,0]=4 154 B9R0.13 C=C[C@H](NCOC)C(=O)O 269956a_100016992060_100000766300 [0,1,0,0,0,0|3,0,0]=4 155 B9R0.13 CCCCC(NC)C(=O)N 2230a_106832991635_100000748834 [0,1,0,0,0,0|3,0,0]=4 156 B9R0.13 CCCCC(NC)C(=O)N 34a_100102657272_100000748834 [0,1,0,0,0,0|3,0,0]=4 157 B9R0.13 CCCCC(NC)C(=O)N 7a_106832991635_100000748834 [0,1,0,0,0,0|3,0,0]=4 158 B9R0.13 CCCC[C@H](NC)C(=O)N 2230a_100000124899_200000210301 [0,1,0,0,0,0|3,0,0]=4 159 B9R0.13 CCCC[C@H](NC)C(=O)N 34a_100000124899_200000210301 [0,1,0,0,0,0|3,0,0]=4 160 B9R0.13 CCCC[C@H](N[13CH3])C(=O)N 2230a_100000124899_200025704644 [0,1,0,0,0,0|3,0,0]=4 161 B9R0.13 CCCC[C@H](N[13CH3])C(=O)N 34a_100000124899_200025704644 [0,1,0,0,0,0|3,0,0]=4 162 B9R0.13 CC[C@@H](NCOC)C(=O)O 269956a_100000747097_100000766300 [0,1,0,0,0,0|3,0,0]=4 163 B9R0.13 CN[C@@H](CCSC)C(=O)N 2230a_100000119342_200000210301 [0,1,0,0,0,0|2,1,0]=4 164 B9R0.13 CN[C@@H](CCSC)C(=O)N 34a_100000119342_200000210301 [0,1,0,0,0,0|2,1,0]=4 165 B9R0.13 CN[C@@H](CCSC)C(=O)O 269956a_100000743919_200000210301 [0,1,0,0,0,0|1,1,0]=3 166 B9R0.13 CN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_200000210301 [0,1,0,0,0,0|1,1,0]=3 167 B9R0.13 COCNC(CO)C(=O)O 269956a_100000187304_100000766300 [0,1,0,0,0,0|3,0,0]=4 168 B9R0.13 CSCC[C@H](N[13CH3])C(=O)N 2230a_100000119342_200025704644 [0,1,0,0,0,0|2,1,0]=4 169 B9R0.13 CSCC[C@H](N[13CH3])C(=O)N 34a_100000119342_200025704644 [0,1,0,0,0,0|2,1,0]=4 170 B9R0.13 CSCC[C@H](N[13CH3])C(=O)O 269956a_100000743919_200025704644 [0,1,0,0,0,0|1,1,0]=3 171 B9R0.13 C[Se]CC[C@H](N[13CH3])C(=O)O 269956a_100020619752_200025704644 [0,1,0,0,0,0|1,1,0]=3 172 B9R0.42 COC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009879195 [0,1,0,0,0,0|3,0,0]=4 173 B9R0.47 C#CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000688953 [0,1,0,0,0,0|3,0,0]=4 174 B9R0.47 C#CCNCC(C)C(=O)O 269956a_100000749485_100000184674 [0,1,0,0,0,0|3,0,0]=4 175 B9R0.47 C#CCNCC(F)C(=O)O 269956a_100000084737_100000184674 [0,1,0,0,0,0|3,0,0]=4 176 B9R0.47 C#CCOC[C@H](N)C(=O)N 34a_100000729942_100000184674 [0,1,0,0,0,0|3,0,0]=4 177 B9R0.47 C=CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000754431 [0,1,0,0,0,0|3,0,0]=4 178 B9R0.47 C=CCNCC(C)C(=O)O 269956a_100000749485_100000210623 [0,1,0,0,0,0|3,0,0]=4 179 B9R0.47 C=CCNCC(F)C(=O)O 269956a_100000084737_100000210623 [0,1,0,0,0,0|3,0,0]=4 180 B9R0.47 C=CCOC[C@H](N)C(=O)N 34a_100000729942_100015514636 [0,1,0,0,0,0|3,0,0]=4 181 B9R0.47 CC(CNCC#N)C(=O)O 269956a_100000749485_100011215382 [0,1,0,0,0,0|2,0,1]=4 182 B9R0.47 CC(CNCC=O)C(=O)O 269956a_100000749485_200015260668 [0,1,0,0,0,0|3,0,0]=4 183 B9R0.47 CC(CNCCF)C(=O)O 269956a_100000749485_100011217306 [0,1,0,0,0,0|3,0,0]=4 184 B9R0.47 CC(CNCCO)C(=O)O 269956a_100000749485_100000211926 [0,1,0,0,0,0|3,0,0]=4 185 B9R0.47 CC(OCCCN)C(=O)N 34a_100000182051_100000702099 [0,1,0,0,0,0|3,0,0]=4 186 B9R0.47 CC(OCCON)C(=O)N 34a_100000700252_100000702099 [0,1,0,0,0,0|2,0,0]=3 187 B9R0.47 CCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210211 [0,1,0,0,0,0|3,0,0]=4 188 B9R0.47 CCCNCC(C)C(=O)O 269956a_100000749485_100000210207 [0,1,0,0,0,0|3,0,0]=4 189 B9R0.47 CCCNCC(F)C(=O)O 269956a_100000084737_100000210207 [0,1,0,0,0,0|3,0,0]=4 190 B9R0.47 CCCOC[C@H](N)C(=O)N 34a_100000729942_100000210303 [0,1,0,0,0,0|3,0,0]=4 191 B9R0.47 CCOCN[C@@H](C)C(=O)O 269956a_100000743915_100000739092 [0,1,0,0,0,0|3,0,0]=4 192 B9R0.47 COCCNC(C)C(=O)C 2230a_100000209980_100009814033 [0,1,0,0,0,0|3,0,0]=4 193 B9R0.47 COCCNC(C)C(=O)N 2230a_100000209980_100000702099 [0,1,0,0,0,0|3,0,0]=4 194 B9R0.47 COCCNC(F)C(=O)N 2230a_100000209980_100009813875 [0,1,0,0,0,0|3,0,0]=4 195 B9R0.47 COCCN[C@@H](C)C(=O)O 269956a_100000743915_100000233755 [0,1,0,0,0,0|2,0,0]=3 196 B9R0.47 COCCN[C@H](C)C(=O)N 2230a_100000119354_100011201679 [0,1,0,0,0,0|3,0,0]=4 197 B9R0.47 COCCN[C@H](C)C(=O)N 34a_100000119354_100011201679 [0,1,0,0,0,0|3,0,0]=4 198 B9R0.47 COCCOC(C)C(=O)C 34a_100000212229_100011201679 [0,1,0,0,0,0|3,0,0]=4 199 B9R0.47 COCCOC(C)C(=O)N 34a_100000210237_100000702099 [0,1,0,0,0,0|3,0,0]=4 200 B9R0.47 COCCOC(F)C(=O)N 34a_100000210237_100009813875 [0,1,0,0,0,0|3,0,0]=4 201 B9R0.47 COCCOC(F)C(=O)[O-] 34a_100000210237_100020610796 [0,1,0,0,0,0|2,0,1]=4 202 B9R0.47 COCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000233755 [0,1,0,0,0,0|2,0,1]=4 203 B9R0.47 COCCO[C@H](C)C(=O)N 34a_100000731257_100011201679 [0,1,0,0,0,0|3,0,0]=4 204 B9R0.47 COCCO[C@H](C)C(=O)N 7a_100000731257_100000233755 [0,1,0,0,0,0|3,0,0]=4 205 B9R0.47 COCCSC(C)C(=O)C 62a_100000233755_100009814033 [0,1,0,0,0,0|3,0,0]=4 206 B9R0.47 COCCSC(C)C(=O)C 62a_100009814033_100000233755 [0,1,0,0,0,0|3,0,0]=4 207 B9R0.47 COCCSC(C)C(=O)N 62a_100000233755_100000702099 [0,1,0,0,0,0|3,0,0]=4 208 B9R0.47 COCCSC(C)C(=O)N 62a_100000702099_100000233755 [0,1,0,0,0,0|3,0,0]=4 209 B9R0.47 COCCSC(F)C(=O)N 62a_100000233755_100009813875 [0,1,0,0,0,0|3,0,0]=4 210 B9R0.47 COCCSC(F)C(=O)N 62a_100009813875_100000233755 [0,1,0,0,0,0|3,0,0]=4 211 B9R0.47 COCCSC(F)C(=O)[O-] 62a_100000233755_100020610796 [0,1,0,0,0,0|2,0,1]=4 212 B9R0.47 COCCSC(F)C(=O)[O-] 62a_100020610796_100000233755 [0,1,0,0,0,0|2,0,1]=4 213 B9R0.47 COCNCC(C)C(=O)O 269956a_100000749485_100000766300 [0,1,0,0,0,0|2,0,0]=3 214 B9R0.47 COCNCC(F)C(=O)O 269956a_100000084737_100000766300 [0,1,0,0,0,0|2,0,0]=3 215 B9R0.47 CSCCN[C@@H](C)C(=O)O 269956a_100000743915_100000212216 [0,1,0,0,0,0|2,1,0]=4 216 B9R0.47 CSCNCC(C)C(=O)O 269956a_100000749485_100011218213 [0,1,0,0,0,0|2,1,0]=4 217 B9R0.47 CSCNCC(F)C(=O)O 269956a_100000084737_100011218213 [0,1,0,0,0,0|2,1,0]=4 218 B9R0.47 CSCOC[C@H](N)C(=O)N 34a_100000729942_100011218213 [0,1,0,0,0,0|2,1,0]=4 219 B9R0.47 C[C@H](NCCC#N)C(=O)O 269956a_100000743915_100011215226 [0,1,0,0,0,0|2,0,1]=4 220 B9R0.47 C[C@H](NCCCF)C(=O)O 269956a_100000743915_100011934791 [0,1,0,0,0,0|3,0,0]=4 221 B9R0.47 C[C@H](NCCCO)C(=O)O 269956a_100000743915_100011215043 [0,1,0,0,0,0|3,0,0]=4 222 B9R0.47 N#CCNCC(F)C(=O)O 269956a_100000084737_100011215382 [0,1,0,0,0,0|2,0,1]=4 223 B9R0.47 NC(=O)[C@@H](N)COCC=O 34a_100000729942_200009817547 [0,1,0,0,0,0|3,0,0]=4 224 B9R0.47 NC(=O)[C@@H](N)COCCF 34a_100000729942_100011217306 [0,1,0,0,0,0|3,0,0]=4 225 B9R0.47 NC(=O)[C@@H](N)COCCO 34a_100000729942_100000211926 [0,1,0,0,0,0|3,0,0]=4 226 B9R0.47 NCCCOC(F)C(=O)N 34a_100000182051_100009813875 [0,1,0,0,0,0|3,0,0]=4 227 B9R0.47 NCCCOC(F)C(=O)[O-] 34a_100000182051_100020610796 [0,1,0,0,0,0|2,0,1]=4 228 B9R0.47 NOCCOC(F)C(=O)N 34a_100000700252_100009813875 [0,1,0,0,0,0|2,0,0]=3 229 B9R0.47 NOCCOC(F)C(=O)[O-] 34a_100000700252_100020610796 [0,1,0,0,0,0|1,0,1]=3 230 B9R0.47 O=C(O)C(F)CNCCF 269956a_100000084737_100011217306 [0,1,0,0,0,0|3,0,0]=4 231 B9R0.47 O=C(O)C(F)CNCCO 269956a_100000084737_100000211926 [0,1,0,0,0,0|3,0,0]=4 232 B9R0.47 O=CCNCC(F)C(=O)O 269956a_100000084737_200015260668 [0,1,0,0,0,0|3,0,0]=4 233 B9R1.6 CC(=O)C1CCOCC1 1458a_100000070787_100011324220 [0,0,0,1,0,0|3,0,0]=4 234 B9R1.6 CC(=O)C1CCOCC1 1458a_100000195482_200000210301 [0,0,0,1,0,0|3,0,0]=4 235 B9R1.6 [13CH3]C(=O)C1CCOCC1 1458a_100000195482_200025704644 [0,0,0,1,0,0|3,0,0]=4 236 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [0,0,0,1,0,0|3,0,0]=4 237 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [0,0,0,1,0,0|3,0,0]=4 238 B9R1.95 CN[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200000210301 [0,0,0,1,0,0|3,0,0]=4 239 B9R1.95 COC1CC(C1)C(=O)C 1458a_100011999411_200000210301 [0,0,0,1,0,0|3,0,0]=4 240 B9R1.95 COC1CC(C1)C(=O)[13CH3] 1458a_100011999411_200025704644 [0,0,0,1,0,0|3,0,0]=4 241 B9R1.95 [13CH3]N[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200025704644 [0,0,0,1,0,0|3,0,0]=4 242 B9R0.4 COCCN(C)CC(=O)O 269956a_100000746989_100000233755 [0,0,0,0,0,1|3,0,0]=4 243 B6R0.1 C=C[C@H](N)COC 34a_100016989147_200000210301 [2,0,0,0,0,0|2,0,0]=4 244 B6R0.1 C=C[C@H](N)CO[13CH3] 34a_100016989147_200025704644 [2,0,0,0,0,0|2,0,0]=4 245 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [2,0,0,0,0,0|2,0,0]=4 246 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [2,0,0,0,0,0|1,0,0]=3 247 B6R0.4 CC(=O)CCO[13CH3] 34a_100000759926_200025704644 [2,0,0,0,0,0|2,0,0]=4 248 B6R0.4 CC(=O)CCO[13CH3] 7a_100000759926_200025704644 [2,0,0,0,0,0|2,0,0]=4 249 B6R0.4 CC(=O)NCCO 240690a_100000210304_100015343762 [2,0,0,0,0,0|2,0,0]=4 250 B6R0.4 CC(=O)NCCO 527a_100000210304_100103153847 [2,0,0,0,0,0|2,0,0]=4 251 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [2,0,0,0,0,0|2,0,0]=4 252 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [2,0,0,0,0,0|2,0,0]=4 253 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [2,0,0,0,0,0|2,0,0]=4 254 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [2,0,0,0,0,0|2,0,0]=4 255 B6R0.4 COCCC(=O)C 1458a_100000070787_100000233755 [2,0,0,0,0,0|2,0,0]=4 256 B6R0.4 COCCC(=O)C 1458a_100000749529_200000210301 [2,0,0,0,0,0|2,0,0]=4 257 B6R0.4 COCCC(=O)C 34a_100000759926_200000210301 [2,0,0,0,0,0|2,0,0]=4 258 B6R0.4 COCCC(=O)C 7a_100000759926_200000210301 [2,0,0,0,0,0|2,0,0]=4 259 B6R0.4 COCCC(=O)N 34a_100000757172_200000210301 [2,0,0,0,0,0|1,0,1]=4 260 B6R0.4 COCCC(=O)N 34a_100138415774_100000731001 [2,0,0,0,0,0|1,0,1]=4 261 B6R0.4 COCCC(=O)N 7a_100000757172_200000210301 [2,0,0,0,0,0|1,0,1]=4 262 B6R0.4 COCCC(=O)[13CH3] 1458a_100000749529_200025704644 [2,0,0,0,0,0|2,0,0]=4 263 B6R0.4 COCCC(C)O 34a_100138415774_100012276601 [2,0,0,0,0,0|2,0,0]=4 264 B6R0.4 COCC[C@@H](C)N 34a_100000706166_200000210301 [2,0,0,0,0,0|1,0,1]=4 265 B6R0.4 C[C@@H](N)CCO[13CH3] 34a_100000706166_200025704644 [2,0,0,0,0,0|1,0,1]=4 266 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [2,0,0,0,0,0|2,0,0]=4 267 B6R0.4 [13CH3]OCCC(=O)N 34a_100000757172_200025704644 [2,0,0,0,0,0|1,0,1]=4 268 B6R0.4 [13CH3]OCCC(=O)N 7a_100000757172_200025704644 [2,0,0,0,0,0|1,0,1]=4 269 B6R0.6 C=CCCCOC 34a_100000758997_200000210301 [2,0,0,0,0,0|2,0,0]=4 270 B6R0.6 C=CCCCOC 34a_100138415774_100000757094 [2,0,0,0,0,0|2,0,0]=4 271 B6R0.6 C=CCCCOC 7a_100000758997_200000210301 [2,0,0,0,0,0|2,0,0]=4 272 B6R0.6 C=CCCCO[13CH3] 34a_100000758997_200025704644 [2,0,0,0,0,0|2,0,0]=4 273 B6R0.6 C=CCCCO[13CH3] 7a_100000758997_200025704644 [2,0,0,0,0,0|2,0,0]=4 274 B6R0.6 CNCCCC=O 2230a_106832991635_200011292268 [2,0,0,0,0,0|2,0,0]=4 275 B6R0.6 CNCCCC=O 7a_106832991635_200011292268 [2,0,0,0,0,0|2,0,0]=4 276 B6R0.6 COCCCCO 34a_100138415774_100011216708 [2,0,0,0,0,0|1,0,1]=4 277 B6R0.6 COCSCC=O 62a_100000766300_200015260668 [2,0,0,0,0,0|2,0,0]=4 278 B6R0.6 COCSCC=O 62a_200015260668_100000766300 [2,0,0,0,0,0|2,0,0]=4 279 B6R0.6 CSCCCC=O 62a_200000210301_200011292268 [2,0,0,0,0,0|1,1,0]=4 280 B6R0.6 CSCCCC=O 62a_200011292268_200000210301 [2,0,0,0,0,0|1,1,0]=4 281 B6R0.6 NCCOCC=O 34a_100000210304_200009817547 [2,0,0,0,0,0|2,0,0]=4 282 B6R0.6 [13CH3]SCCCC=O 62a_200011292268_200025704644 [2,0,0,0,0,0|1,1,0]=4 283 B6R0.6 [13CH3]SCCCC=O 62a_200025704644_200011292268 [2,0,0,0,0,0|1,1,0]=4 284 B6R0.3 CC(=O)C(O)CO 1458a_100011215603_200000210301 [2,0,0,0,0,0|2,0,0]=4 285 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [2,0,0,0,0,0|2,0,0]=4 286 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [2,0,0,0,0,0|2,0,0]=4 287 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [2,0,0,0,0,0|2,0,0]=4 288 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [2,0,0,0,0,0|2,0,0]=4 289 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [2,0,0,0,0,0|2,0,0]=4 290 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [2,0,0,0,0,0|2,0,0]=4 291 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [2,0,0,0,0,0|2,0,0]=4 292 B6R0.3 [13CH3]C(=O)C(O)CO 1458a_100011215603_200025704644 [2,0,0,0,0,0|2,0,0]=4 293 B8R0.6 CC(CO)OCCON 34a_100000700252_100012180447 [1,1,0,0,0,0|1,0,1]=4 294 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [1,1,0,0,0,0|2,0,0]=4 295 B8R0.5 COCN(C)CC(=O)O 269956a_100000746989_100000766300 [1,1,0,0,0,0|2,0,0]=4 296 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [1,1,0,0,0,0|2,0,0]=4 297 B8R0.7 C#CCCNCC(=O)O 269956a_100016091260_100000688953 [1,1,0,0,0,0|2,0,0]=4 298 B8R0.7 C=C(C)COCCON 34a_100000700252_100000748629 [1,1,0,0,0,0|2,0,0]=4 299 B8R0.7 C=C(F)COCCON 34a_100000700252_100009893438 [1,1,0,0,0,0|2,0,0]=4 300 B8R0.7 C=CCCNCC(=O)O 269956a_100016091260_100000754431 [1,1,0,0,0,0|2,0,0]=4 301 B8R0.7 CC(=O)CCCOCF 34a_100000759063_100015361967 [1,1,0,0,0,0|2,0,0]=4 302 B8R0.7 CC(=O)CCCOCF 7a_100000759063_100015361967 [1,1,0,0,0,0|2,0,0]=4 303 B8R0.7 CC(=O)NCCCO[13CH3] 34a_100000752032_200025704644 [1,1,0,0,0,0|2,0,0]=4 304 B8R0.7 CC(O)COCCON 34a_100000700252_100011218427 [1,1,0,0,0,0|1,0,1]=4 305 B8R0.7 CCCCNCC(=O)O 269956a_100016091260_100000210211 [1,1,0,0,0,0|2,0,0]=4 306 B8R0.7 CCOCCCC(=O)C 1458a_100000070787_100012232248 [1,1,0,0,0,0|2,0,0]=4 307 B8R0.7 CCOCCCC(=O)C 34a_100000759063_100000210202 [1,1,0,0,0,0|2,0,0]=4 308 B8R0.7 CCOCCCC(=O)C 34a_100121572206_100000685027 [1,1,0,0,0,0|2,0,0]=4 309 B8R0.7 CCOCCCC(=O)C 7a_100000759063_100000210202 [1,1,0,0,0,0|2,0,0]=4 310 B8R0.7 CCOCCCC(=O)N 34a_100121572206_100102525003 [1,1,0,0,0,0|2,0,0]=4 311 B8R0.7 CCOCNCC(=O)O 269956a_100016091260_100000739092 [1,1,0,0,0,0|2,0,0]=4 312 B8R0.7 CNCCCCC(=O)C 34a_100102657272_100009817362 [1,1,0,0,0,0|2,0,0]=4 313 B8R0.7 CNCCCCC(=O)C 7a_106832991635_100000735457 [1,1,0,0,0,0|2,0,0]=4 314 B8R0.7 CNCCCCC(=O)N 34a_100000696515_200000210301 [1,1,0,0,0,0|2,0,0]=4 315 B8R0.7 CNCCOCC(=O)O 269956a_100000700818_200000210301 [1,1,0,0,0,0|2,0,0]=4 316 B8R0.7 COCCCCC(=O)C 1458a_100000070787_100000755781 [1,1,0,0,0,0|2,0,0]=4 317 B8R0.7 COCCCCC(=O)C 34a_100138415774_100009817362 [1,1,0,0,0,0|2,0,0]=4 318 B8R0.7 COCCCCC(=O)N 34a_100012022536_200000210301 [1,1,0,0,0,0|2,0,0]=4 319 B8R0.7 COCCCCC(=O)N 7a_100012022536_200000210301 [1,1,0,0,0,0|2,0,0]=4 320 B8R0.7 COCCCNC(=O)C 1626a_100150723488_100015343762 [1,1,0,0,0,0|2,0,0]=4 321 B8R0.7 COCCCNC(=O)C 240690a_100150723488_100015343762 [1,1,0,0,0,0|2,0,0]=4 322 B8R0.7 COCCCNC(=O)C 34a_100000752032_200000210301 [1,1,0,0,0,0|2,0,0]=4 323 B8R0.7 COCCCNC(=O)C 527a_100150723488_100103153847 [1,1,0,0,0,0|2,0,0]=4 324 B8R0.7 COCCCOC(=O)C 34a_100138415774_100000042594 [1,1,0,0,0,0|2,0,0]=4 325 B8R0.7 COCCCSC(=O)C 34a_100138415774_100000038929 [1,1,0,0,0,0|2,0,0]=4 326 B8R0.7 COCCNCC(=O)N 2230a_100000209980_100000747473 [1,1,0,0,0,0|2,0,0]=4 327 B8R0.7 COCCNCC(=O)N 2230a_100000711301_100011201679 [1,1,0,0,0,0|2,0,0]=4 328 B8R0.7 COCCNCC(=O)O 269956a_100016091260_100000233755 [1,1,0,0,0,0|1,0,0]=3 329 B8R0.7 COCCOCC(=O)C 1458a_100000211095_200000210301 [1,1,0,0,0,0|2,0,0]=4 330 B8R0.7 COCCOCC(=O)C 34a_100000211253_100011201679 [1,1,0,0,0,0|2,0,0]=4 331 B8R0.7 COCCOCC(=O)N 34a_100000210237_100000187820 [1,1,0,0,0,0|2,0,0]=4 332 B8R0.7 COCCOCC(=O)N 34a_100138415774_100000076697 [1,1,0,0,0,0|2,0,0]=4 333 B8R0.7 COCCOCC(=O)[13CH3] 1458a_100000211095_200025704644 [1,1,0,0,0,0|2,0,0]=4 334 B8R0.7 COCCOCC(=O)[O-] 34a_100000210237_100020667443 [1,1,0,0,0,0|1,0,1]=4 335 B8R0.7 COCCSCC(=O)N 62a_100000233755_100000747473 [1,1,0,0,0,0|2,0,0]=4 336 B8R0.7 COCCSCC(=O)N 62a_100000747473_100000233755 [1,1,0,0,0,0|2,0,0]=4 337 B8R0.7 COCCSCC(=O)[O-] 62a_100000233755_100020667443 [1,1,0,0,0,0|1,0,1]=4 338 B8R0.7 COCCSCC(=O)[O-] 62a_100020667443_100000233755 [1,1,0,0,0,0|1,0,1]=4 339 B8R0.7 COCNOCC(=O)O 269956a_100000106656_100000766300 [1,1,0,0,0,0|2,0,0]=4 340 B8R0.7 COCSCCC(=O)C 62a_100000053229_100000766300 [1,1,0,0,0,0|2,0,0]=4 341 B8R0.7 COCSCCC(=O)C 62a_100000766300_100000053229 [1,1,0,0,0,0|2,0,0]=4 342 B8R0.7 COCSCCC(=O)N 62a_100000744528_100000766300 [1,1,0,0,0,0|2,0,0]=4 343 B8R0.7 COCSCCC(=O)N 62a_100000766300_100000744528 [1,1,0,0,0,0|2,0,0]=4 344 B8R0.7 CSCCNCC(=O)O 269956a_100016091260_100000212216 [1,1,0,0,0,0|1,1,0]=4 345 B8R0.7 C[C@@H](O)COCCON 34a_100000700252_100009817552 [1,1,0,0,0,0|1,0,1]=4 346 B8R0.7 N#CCCNCC(=O)O 269956a_100016091260_100011215226 [1,1,0,0,0,0|1,0,1]=4 347 B8R0.7 NCCCOCC(=O)N 34a_100000182051_100000187820 [1,1,0,0,0,0|2,0,0]=4 348 B8R0.7 NCCCOCC(=O)[O-] 34a_100000182051_100020667443 [1,1,0,0,0,0|1,0,1]=4 349 B8R0.7 NCCOCCC(=O)N 34a_100000210304_100000731001 [1,1,0,0,0,0|2,0,0]=4 350 B8R0.7 NOCCOCC(=O)N 34a_100000700252_100000187820 [1,1,0,0,0,0|1,0,0]=3 351 B8R0.7 NOCCOCC(=O)[O-] 34a_100000700252_100020667443 [1,1,0,0,0,0|0,0,1]=3 352 B8R0.7 NOCCOC[N+](=O)[O-] 34a_100000700252_100000761209 [1,1,0,0,0,0|1,0,1]=4 353 B8R0.7 O=C(O)CNCCCF 269956a_100016091260_100011934791 [1,1,0,0,0,0|2,0,0]=4 354 B8R0.7 O=C(O)CNCCCO 269956a_100016091260_100011215043 [1,1,0,0,0,0|2,0,0]=4 355 B8R0.7 [13CH3]NCCCCC(=O)N 34a_100000696515_200025704644 [1,1,0,0,0,0|2,0,0]=4 356 B8R0.7 [13CH3]NCCOCC(=O)O 269956a_100000700818_200025704644 [1,1,0,0,0,0|2,0,0]=4 357 B8R0.7 [13CH3]OCCCCC(=O)N 34a_100012022536_200025704644 [1,1,0,0,0,0|2,0,0]=4 358 B8R0.7 [13CH3]OCCCCC(=O)N 7a_100012022536_200025704644 [1,1,0,0,0,0|2,0,0]=4 359 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [1,1,0,0,0,0|2,0,0]=4 360 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [1,1,0,0,0,0|2,0,0]=4 361 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [1,1,0,0,0,0|2,0,0]=4 362 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [1,1,0,0,0,0|2,0,0]=4 363 B8R0.2 CC(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200000210301 [1,1,0,0,0,0|2,0,0]=4 364 B8R0.2 CO[C@H](C)[C@H](N)C(=O)N 34a_100000003557_200000210301 [1,1,0,0,0,0|2,0,0]=4 365 B8R0.2 C[C@@H](O[13CH3])[C@H](N)C(=O)N 34a_100000003557_200025704644 [1,1,0,0,0,0|2,0,0]=4 366 B8R0.2 [13CH3]C(=O)[C@H](O)[C@H](O)CO 1458a_100015448053_200025704644 [1,1,0,0,0,0|2,0,0]=4 367 B8R0.15 CCC[C@H](NC)C(=O)N 2230a_100000729256_200000210301 [1,1,0,0,0,0|2,0,0]=4 368 B8R0.15 CCC[C@H](NC)C(=O)N 34a_100000729256_200000210301 [1,1,0,0,0,0|2,0,0]=4 369 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [1,1,0,0,0,0|1,0,0]=3 370 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 2230a_100000729256_200025704644 [1,1,0,0,0,0|2,0,0]=4 371 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 34a_100000729256_200025704644 [1,1,0,0,0,0|2,0,0]=4 372 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [1,1,0,0,0,0|1,0,0]=3 373 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [1,1,0,0,0,0|1,1,0]=4 374 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [1,1,0,0,0,0|1,1,0]=4 375 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [1,1,0,0,0,0|1,0,0]=3 376 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [1,1,0,0,0,0|1,0,0]=3 377 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [1,1,0,0,0,0|1,1,0]=4 378 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [1,1,0,0,0,0|1,1,0]=4 379 B10R0.6 COCNCC(O)CC(=O)O 269956a_100011218706_100000766300 [0,1,0,0,0,1|2,0,0]=4 380 B10R0.82 COC(C)NCC(C)C(=O)O 269956a_100000749485_100009879195 [0,2,0,0,0,0|2,0,0]=4 381 B10R0.82 COC(C)NCC(F)C(=O)O 269956a_100000084737_100009879195 [0,2,0,0,0,0|2,0,0]=4 382 B10R0.84 CNC(CC[S+](C)C)C(=O)O 269956a_100000210779_200000210301 [0,2,0,0,0,0|1,1,0]=4 383 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200000210301 [0,2,0,0,0,0|2,0,0]=4 384 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200000210301 [0,2,0,0,0,0|2,0,0]=4 385 B10R0.84 CN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_200000210301 [0,2,0,0,0,0|1,1,0]=4 386 B10R0.84 CS(=O)CC[C@H](N[13CH3])C(=O)O 269956a_100015235763_200025704644 [0,2,0,0,0,0|1,1,0]=4 387 B10R0.84 C[S+](C)CCC(N[13CH3])C(=O)O 269956a_100000210779_200025704644 [0,2,0,0,0,0|1,1,0]=4 388 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200025704644 [0,2,0,0,0,0|2,0,0]=4 389 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200025704644 [0,2,0,0,0,0|2,0,0]=4 390 B10R0.83 C#CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000184674 [0,2,0,0,0,0|2,0,0]=4 391 B10R0.83 C=CCOC[C@@H](N)C(=O)OC 34a_100000003586_100015514636 [0,2,0,0,0,0|2,0,0]=4 392 B10R0.83 CCCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210303 [0,2,0,0,0,0|2,0,0]=4 393 B10R0.83 CCOCCC(C)C(=O)OC 34a_100121572206_100000034942 [0,2,0,0,0,0|2,0,0]=4 394 B10R0.83 CNC(=O)C(C)OCCON 34a_100000700252_100000731044 [0,2,0,0,0,0|2,0,0]=4 395 B10R0.83 CNC(=O)C(F)OCCON 34a_100000700252_100009813575 [0,2,0,0,0,0|2,0,0]=4 396 B10R0.83 COC(=O)C(C)COCCN 34a_100000210304_100000698445 [0,2,0,0,0,0|2,0,0]=4 397 B10R0.83 COC(=O)C(C)OCCCN 34a_100000182051_100000211248 [0,2,0,0,0,0|2,0,0]=4 398 B10R0.83 COC(=O)C(C)OCCON 34a_100000700252_100000211248 [0,2,0,0,0,0|1,0,0]=3 399 B10R0.83 COC(=O)[C@H](N)COCC=O 34a_100000003586_200009817547 [0,2,0,0,0,0|2,0,0]=4 400 B10R0.83 COC(=O)[C@H](N)COCCF 34a_100000003586_100011217306 [0,2,0,0,0,0|2,0,0]=4 401 B10R0.83 COC(=O)[C@H](N)COCCO 34a_100000003586_100000211926 [0,2,0,0,0,0|2,0,0]=4 402 B10R0.83 COC(=O)[C@H](N)COCSC 34a_100000003586_100011218213 [0,2,0,0,0,0|1,1,0]=4 403 B10R0.83 COCCNC(C)C(=O)OC 2230a_100000209980_100000211248 [0,2,0,0,0,0|2,0,0]=4 404 B10R0.83 COCCOC(C)C(=O)OC 34a_100000210237_100000211248 [0,2,0,0,0,0|2,0,0]=4 405 B10R0.83 COCCOC(C)C(=O)OC 34a_100011215400_100011201679 [0,2,0,0,0,0|2,0,0]=4 406 B10R0.83 COCCSC(C)C(=O)OC 62a_100000211248_100000233755 [0,2,0,0,0,0|2,0,0]=4 407 B10R0.83 COCCSC(C)C(=O)OC 62a_100000233755_100000211248 [0,2,0,0,0,0|2,0,0]=4 408 B10R0.83 COCSCC(C)C(=O)OC 62a_100000698445_100000766300 [0,2,0,0,0,0|2,0,0]=4 409 B10R0.83 COCSCC(C)C(=O)OC 62a_100000766300_100000698445 [0,2,0,0,0,0|2,0,0]=4 410 B10R0.85 CCCCC(NC)C(=O)OC 2230a_106832991635_100000750740 [0,2,0,0,0,0|2,0,0]=4 411 B10R0.85 CCCCC(NC)C(=O)OC 34a_100102657272_100000750740 [0,2,0,0,0,0|2,0,0]=4 412 B10R0.85 CCCCC(NC)C(=O)OC 7a_106832991635_100000750740 [0,2,0,0,0,0|2,0,0]=4 413 B10R0.86 C=C[C@H](NCCOC)C(=O)O 269956a_100016992060_100000233755 [0,2,0,0,0,0|2,0,0]=4 414 B10R0.86 CCC(OCCON)C(=O)N 34a_100000700252_100000750255 [0,2,0,0,0,0|2,0,0]=4 415 B10R0.86 CC[C@@H](NCCOC)C(=O)O 269956a_100000747097_100000233755 [0,2,0,0,0,0|2,0,0]=4 416 B10R0.86 COCCNC(CO)C(=O)O 269956a_100000187304_100000233755 [0,2,0,0,0,0|2,0,0]=4 417 B10R0.88 CCN[C@@H](CCSC)C(=O)O 269956a_100000743919_100000210202 [0,2,0,0,0,0|1,1,0]=4 418 B10R0.88 CCN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_100000210202 [0,2,0,0,0,0|1,1,0]=4 419 B10R0.88 CSCC[C@H](NCF)C(=O)O 269956a_100000743919_100015361967 [0,2,0,0,0,0|1,1,0]=4 420 B10R0.88 C[Se]CC[C@H](NCF)C(=O)O 269956a_100020619752_100015361967 [0,2,0,0,0,0|1,1,0]=4 421 B10R0.26 COCC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100000765312 [0,2,0,0,0,0|2,0,0]=4 422 B10R0.42 CC(C)(OCCON)C(=O)N 34a_100000700252_100000702505 [0,2,0,0,0,0|2,0,0]=4 423 B10R0.42 COCNCC(C)(C)C(=O)O 269956a_100000693527_100000766300 [0,2,0,0,0,0|2,0,0]=4 424 B10R0.42 COCNCC(F)(F)C(=O)O 269956a_100000734215_100000766300 [0,2,0,0,0,0|2,0,0]=4 425 B10R0.42 NOCCOC(F)(F)C(=O)[O-] 34a_100000700252_100020612412 [0,2,0,0,0,0|1,0,1]=4 426 B10R0.75 C=COCCN[C@@H](C)C(=O)O 269956a_100000743915_100000039644 [0,2,0,0,0,0|2,0,0]=4 427 B10R0.75 CCOCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210147 [0,2,0,0,0,0|2,0,0]=4 428 B10R0.75 CCOCNCC(C)C(=O)O 269956a_100000749485_100000739092 [0,2,0,0,0,0|2,0,0]=4 429 B10R0.75 CCOCNCC(F)C(=O)O 269956a_100000084737_100000739092 [0,2,0,0,0,0|2,0,0]=4 430 B10R0.75 COCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000740836 [0,2,0,0,0,0|2,0,0]=4 431 B10R0.75 COCCNCC(C)C(=O)O 269956a_100000749485_100000233755 [0,2,0,0,0,0|2,0,0]=4 432 B10R0.75 COCCNCC(F)C(=O)O 269956a_100000084737_100000233755 [0,2,0,0,0,0|2,0,0]=4 433 B10R0.75 COCCOC[C@H](N)C(=O)N 34a_100000729942_100011201679 [0,2,0,0,0,0|2,0,0]=4 434 B10R0.98 CC(CNCC(=O)N)C(=O)O 269956a_100000749485_100000187820 [0,2,0,0,0,0|2,0,0]=4 435 B10R0.98 C[C@H](NCCC(=O)N)C(=O)O 269956a_100000743915_100000744528 [0,2,0,0,0,0|2,0,0]=4 436 B10R0.98 NC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000187820 [0,2,0,0,0,0|2,0,0]=4 437 B10R0.98 NC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000187820 [0,2,0,0,0,0|2,0,0]=4 438 B8R1.6 COCC1CC(=O)C1 34a_100000101936_200000210301 [1,0,0,1,0,0|2,0,0]=4 439 B8R1.6 [13CH3]OCC1CC(=O)C1 34a_100000101936_200025704644 [1,0,0,1,0,0|2,0,0]=4 440 B8R1.7 CC(=O)C1CCOC1 1458a_100000070787_100000690089 [1,0,0,1,0,0|2,0,0]=4 441 B8R1.7 CC(=O)C1CCOC1 1458a_100011219752_200000210301 [1,0,0,1,0,0|2,0,0]=4 442 B8R1.7 [13CH3]C(=O)C1CCOC1 1458a_100011219752_200025704644 [1,0,0,1,0,0|2,0,0]=4 443 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [1,0,0,1,0,0|2,0,0]=4 444 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [1,0,0,1,0,0|2,0,0]=4 445 B8R1.34 CC(=O)CC1COC1 1458a_100000070787_100010264016 [1,0,0,1,0,0|2,0,0]=4 446 B8R1.34 CC(=O)CC1COC1 1458a_100000687760_200000210301 [1,0,0,1,0,0|2,0,0]=4 447 B8R1.34 [13CH3]C(=O)CC1COC1 1458a_100000687760_200025704644 [1,0,0,1,0,0|2,0,0]=4 448 B8R1.35 CC(=O)CCC1CO1 1458a_100000070787_100000732470 [1,0,0,1,0,0|2,0,0]=4 449 B8R1.23 CC(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200000210301 [1,0,0,1,0,0|2,0,0]=4 450 B8R1.23 [13CH3]C(=O)[C@H]1C[C@H](C1)O 1458a_100015266633_200025704644 [1,0,0,1,0,0|2,0,0]=4 451 B10R1.291 CN1CCC[C@@]1(C)C(=O)O 269956a_100009816582_200000210301 [0,1,0,1,0,0|2,0,0]=4 452 B10R1.291 C[C@]1(CCCN1[13CH3])C(=O)O 269956a_100009816582_200025704644 [0,1,0,1,0,0|2,0,0]=4 453 B10R1.205 C[C@H](NCC1CO1)C(=O)O 269956a_100000743915_102125554688 [0,1,0,1,0,0|2,0,0]=4 454 B10R1.205 C[C@H](NC[C@@H]1CO1)C(=O)O 269956a_100000743915_100000745022 [0,1,0,1,0,0|2,0,0]=4 455 B10R1.15 O=C(CO)C1CCOCC1 1458a_100000210174_100011324220 [0,1,0,1,0,0|2,0,0]=4 456 B10R1.169 COC(=O)C1CC(C1)OC 34a_100138415774_100009897219 [0,1,0,1,0,0|2,0,0]=4 457 B10R1.169 COC(=O)C1CC(C1)OC 7a_100000076263_200000210301 [0,1,0,1,0,0|2,0,0]=4 458 B10R1.169 COC(=O)C1CC(C1)O[13CH3] 7a_100000076263_200025704644 [0,1,0,1,0,0|2,0,0]=4 459 B10R1.31 CN[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_200000210301 [0,1,0,1,0,0|2,0,0]=4 460 B10R1.31 [13CH3]N[C@H]1CC[C@H](C1)C(=O)O 269956a_100015195206_200025704644 [0,1,0,1,0,0|2,0,0]=4 461 B10R1.219 CNC(C(=O)O)C1CCC1 269956a_100000765838_200000210301 [0,1,0,1,0,0|2,0,0]=4 462 B10R1.219 [13CH3]NC(C(=O)O)C1CCC1 269956a_100000765838_200025704644 [0,1,0,1,0,0|2,0,0]=4 463 B10R1.477 CNC1(CCCC1)C(=O)O 269956a_100000739329_200000210301 [0,1,0,1,0,0|2,0,0]=4 464 B10R1.477 [13CH3]NC1(CCCC1)C(=O)O 269956a_100000739329_200025704644 [0,1,0,1,0,0|2,0,0]=4 465 B10R1.204 C[C@H](NC1COC1)C(=O)O 269956a_100000743915_100009818527 [0,1,0,1,0,0|2,0,0]=4 466 B10R1.37 NOCCOC1CCC1=O 34a_100000700252_100009892977 [0,1,0,1,0,0|2,0,0]=4