0 B8R0.8 C#CCN[C@@H](C)C(=O)O 269956a_100000743915_100000184674 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.8 C=CCCN(C)C(=O)C 11a_100020639649_100015343762 [0,0,0,0,0,0|4,0,0]=4 2 B8R0.8 C=CCCN(C)C(=O)C 1626a_100020639649_100015343762 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.8 C=CCCN(C)C(=O)C 240690a_100020639649_100015343762 [0,0,0,0,0,0|4,0,0]=4 4 B8R0.8 C=CCCN(C)C(=O)C 527a_100020639649_100103153847 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.8 C=CCNC(C)C(=O)C 2230a_100020586998_100009814033 [0,0,0,0,0,0|4,0,0]=4 6 B8R0.8 C=CCNC(C)C(=O)N 2230a_100020586998_100000702099 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.8 C=CCNC(F)C(=O)N 2230a_100020586998_100009813875 [0,0,0,0,0,0|4,0,0]=4 8 B8R0.8 C=CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210623 [0,0,0,0,0,0|3,0,0]=3 9 B8R0.8 C=CCN[C@H](C)C(=O)N 2230a_100000119354_100000210623 [0,0,0,0,0,0|4,0,0]=4 10 B8R0.8 C=CCN[C@H](C)C(=O)N 34a_100000119354_100015514636 [0,0,0,0,0,0|4,0,0]=4 11 B8R0.8 C=CCOC(C)C(=O)C 34a_100000212229_100015514636 [0,0,0,0,0,0|4,0,0]=4 12 B8R0.8 C=CCOC(C)C(=O)N 34a_200000210373_100000702099 [0,0,0,0,0,0|4,0,0]=4 13 B8R0.8 C=CCOC(F)C(=O)N 34a_200000210373_100009813875 [0,0,0,0,0,0|4,0,0]=4 14 B8R0.8 C=CCOC(F)C(=O)[O-] 34a_200000210373_100020610796 [0,0,0,0,0,0|3,0,1]=4 15 B8R0.8 C=CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100015514636 [0,0,0,0,0,0|3,0,1]=4 16 B8R0.8 C=CCO[C@H](C)C(=O)N 34a_100000731257_100015514636 [0,0,0,0,0,0|4,0,0]=4 17 B8R0.8 C=CCO[C@H](C)C(=O)N 7a_100000731257_100015514636 [0,0,0,0,0,0|4,0,0]=4 18 B8R0.8 C=CCSC(C)C(=O)C 1458a_100000230602_200000210301 [0,0,0,0,0,0|4,0,0]=4 19 B8R0.8 C=CCSC(C)C(=O)C 62a_100000210623_100009814033 [0,0,0,0,0,0|4,0,0]=4 20 B8R0.8 C=CCSC(C)C(=O)C 62a_100009814033_100000210623 [0,0,0,0,0,0|4,0,0]=4 21 B8R0.8 C=CCSC(C)C(=O)N 62a_100000210623_100000702099 [0,0,0,0,0,0|4,0,0]=4 22 B8R0.8 C=CCSC(C)C(=O)N 62a_100000702099_100000210623 [0,0,0,0,0,0|4,0,0]=4 23 B8R0.8 C=CCSC(C)C(=O)[13CH3] 1458a_100000230602_200025704644 [0,0,0,0,0,0|4,0,0]=4 24 B8R0.8 C=CCSC(F)C(=O)N 62a_100000210623_100009813875 [0,0,0,0,0,0|4,0,0]=4 25 B8R0.8 C=CCSC(F)C(=O)N 62a_100009813875_100000210623 [0,0,0,0,0,0|4,0,0]=4 26 B8R0.8 C=CCSC(F)C(=O)[O-] 62a_100000210623_100020610796 [0,0,0,0,0,0|3,0,1]=4 27 B8R0.8 C=CCSC(F)C(=O)[O-] 62a_100020610796_100000210623 [0,0,0,0,0,0|3,0,1]=4 28 B8R0.8 CC(=O)C(C)OCC=O 34a_100000212229_200009817547 [0,0,0,0,0,0|3,0,0]=3 29 B8R0.8 CC(=O)C(C)SCC=O 62a_100009814033_200015260668 [0,0,0,0,0,0|3,0,0]=3 30 B8R0.8 CC(=O)C(C)SCC=O 62a_200015260668_100009814033 [0,0,0,0,0,0|3,0,0]=3 31 B8R0.8 CC(CNCF)C(=O)O 269956a_100000749485_100015361967 [0,0,0,0,0,0|3,0,1]=4 32 B8R0.8 CC(SCC=O)C(=O)N 62a_100000702099_200015260668 [0,0,0,0,0,0|3,0,0]=3 33 B8R0.8 CC(SCC=O)C(=O)N 62a_200015260668_100000702099 [0,0,0,0,0,0|3,0,0]=3 34 B8R0.8 CCCCC(C)C(=O)C 1458a_100000070787_200011215066 [0,0,0,0,0,0|3,0,1]=4 35 B8R0.8 CCCCC(C)C(=O)C 1458a_100000725509_200000210301 [0,0,0,0,0,0|3,0,1]=4 36 B8R0.8 CCCCC(C)C(=O)[13CH3] 1458a_100000725509_200025704644 [0,0,0,0,0,0|3,0,1]=4 37 B8R0.8 CCCCC(O)C(=O)C 1458a_100000720857_200000210301 [0,0,0,0,0,0|3,0,1]=4 38 B8R0.8 CCCCC(O)C(=O)[13CH3] 1458a_100000720857_200025704644 [0,0,0,0,0,0|3,0,1]=4 39 B8R0.8 CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210207 [0,0,0,0,0,0|3,0,1]=4 40 B8R0.8 CCNCC(C)C(=O)O 269956a_100000749485_100000210202 [0,0,0,0,0,0|3,0,1]=4 41 B8R0.8 CCNCC(F)C(=O)O 269956a_100000084737_100000210202 [0,0,0,0,0,0|3,0,1]=4 42 B8R0.8 CCOC[C@H](N)C(=O)N 34a_100000729942_100000210202 [0,0,0,0,0,0|3,0,1]=4 43 B8R0.8 COCN[C@@H](C)C(=O)O 269956a_100000743915_100000766300 [0,0,0,0,0,0|4,0,0]=4 44 B8R0.8 CSCCC(O)C(=O)C 1458a_100000685904_200000210301 [0,0,0,0,0,0|4,0,0]=4 45 B8R0.8 CSCCC(O)C(=O)[13CH3] 1458a_100000685904_200025704644 [0,0,0,0,0,0|4,0,0]=4 46 B8R0.8 CSCN[C@@H](C)C(=O)O 269956a_100000743915_100011218213 [0,0,0,0,0,0|4,0,0]=4 47 B8R0.8 C[C@@H](NCC=O)C(=O)N 2230a_100000119354_200015260668 [0,0,0,0,0,0|3,0,0]=3 48 B8R0.8 C[C@@H](NCC=O)C(=O)N 34a_100000119354_200009817547 [0,0,0,0,0,0|3,0,0]=3 49 B8R0.8 C[C@@H](OCC=O)C(=O)N 34a_100000731257_200009817547 [0,0,0,0,0,0|3,0,0]=3 50 B8R0.8 C[C@@H](OCC=O)C(=O)N 7a_100000731257_200015260668 [0,0,0,0,0,0|3,0,0]=3 51 B8R0.8 C[C@H](NCC#N)C(=O)O 269956a_100000743915_100011215382 [0,0,0,0,0,0|3,0,1]=4 52 B8R0.8 C[C@H](NCC=O)C(=O)O 269956a_100000743915_200015260668 [0,0,0,0,0,0|2,0,0]=2 53 B8R0.8 C[C@H](NCCF)C(=O)O 269956a_100000743915_100011217306 [0,0,0,0,0,0|3,0,1]=4 54 B8R0.8 C[C@H](NCCO)C(=O)O 269956a_100000743915_100000211926 [0,0,0,0,0,0|2,0,2]=4 55 B8R0.8 C[C@H](OCC=O)C(=O)[O-] 7a_217856618621_200015260668 [0,0,0,0,0,0|2,0,1]=3 56 B8R0.8 NC(=O)C(F)SCC=O 62a_100009813875_200015260668 [0,0,0,0,0,0|3,0,0]=3 57 B8R0.8 NC(=O)C(F)SCC=O 62a_200015260668_100009813875 [0,0,0,0,0,0|3,0,0]=3 58 B8R0.8 NC(=O)[C@@H](N)COCF 34a_100000729942_100015361967 [0,0,0,0,0,0|3,0,1]=4 59 B8R0.8 O=C(O)C(F)CNCF 269956a_100000084737_100015361967 [0,0,0,0,0,0|3,0,1]=4 60 B8R0.8 O=CCSC(F)C(=O)[O-] 62a_100020610796_200015260668 [0,0,0,0,0,0|2,0,1]=3 61 B8R0.8 O=CCSC(F)C(=O)[O-] 62a_200015260668_100020610796 [0,0,0,0,0,0|2,0,1]=3 62 B7R0.3 C=CC(C)OCC=O 34a_100000695699_200009817547 [1,0,0,0,0,0|3,0,0]=4 63 B7R0.3 C=CC(C)SCC=O 62a_100011215867_200015260668 [1,0,0,0,0,0|3,0,0]=4 64 B7R0.3 CC(CO)SCC=O 62a_100012180447_200015260668 [1,0,0,0,0,0|2,0,1]=4 65 B7R0.3 C[C@H](CO)NCC=O 2230a_100000737577_200015260668 [1,0,0,0,0,0|2,0,1]=4 66 B7R0.3 C[C@H](CO)SCC=O 62a_100016084084_200015260668 [1,0,0,0,0,0|2,0,1]=4 67 B7R0.3 C[C@H](CO)SCC=O 62a_200015260668_100016084084 [1,0,0,0,0,0|2,0,1]=4 68 B7R0.4 C#CCCCC(=O)C 1458a_100000070787_100000731252 [1,0,0,0,0,0|2,0,1]=4 69 B7R0.4 C#CCCCC(=O)C 1458a_100000690238_200000210301 [1,0,0,0,0,0|2,0,1]=4 70 B7R0.4 C#CCCCC(=O)[13CH3] 1458a_100000690238_200025704644 [1,0,0,0,0,0|2,0,1]=4 71 B7R0.4 C#CCNCC(=O)O 269956a_100016091260_100000184674 [1,0,0,0,0,0|2,0,1]=4 72 B7R0.4 C=C(C)COCC=O 34a_100000210245_200009817547 [1,0,0,0,0,0|3,0,0]=4 73 B7R0.4 C=C(C)CSCC=O 62a_100000748629_200015260668 [1,0,0,0,0,0|3,0,0]=4 74 B7R0.4 C=C(C)CSCC=O 62a_200015260668_100000211660 [1,0,0,0,0,0|3,0,0]=4 75 B7R0.4 C=C(F)COCC=O 34a_200010262243_200009817547 [1,0,0,0,0,0|3,0,0]=4 76 B7R0.4 C=C(F)CSCC=O 62a_100000042424_200015260668 [1,0,0,0,0,0|3,0,0]=4 77 B7R0.4 C=C(F)CSCC=O 62a_200015260668_100000042424 [1,0,0,0,0,0|3,0,0]=4 78 B7R0.4 C=CCCCC(=O)C 1458a_100000070787_100000757094 [1,0,0,0,0,0|2,0,0]=3 79 B7R0.4 C=CCCCC(=O)C 1458a_100000766728_200000210301 [1,0,0,0,0,0|2,0,0]=3 80 B7R0.4 C=CCCCC(=O)[13CH3] 1458a_100000766728_200025704644 [1,0,0,0,0,0|2,0,0]=3 81 B7R0.4 C=CCCNC(=O)C 11a_100015191253_100015343762 [1,0,0,0,0,0|3,0,0]=4 82 B7R0.4 C=CCCNC(=O)C 1626a_100015191253_100015343762 [1,0,0,0,0,0|3,0,0]=4 83 B7R0.4 C=CCCNC(=O)C 240690a_100015191253_100015343762 [1,0,0,0,0,0|3,0,0]=4 84 B7R0.4 C=CCCNC(=O)C 527a_100015191253_100103153847 [1,0,0,0,0,0|3,0,0]=4 85 B7R0.4 C=CCNCC(=O)N 2230a_100000711301_100000210623 [1,0,0,0,0,0|3,0,0]=4 86 B7R0.4 C=CCNCC(=O)N 2230a_100020586998_100000747473 [1,0,0,0,0,0|3,0,0]=4 87 B7R0.4 C=CCNCC(=O)O 269956a_100016091260_100000210623 [1,0,0,0,0,0|2,0,0]=3 88 B7R0.4 C=CCOCC(=O)C 34a_100000211253_100015514636 [1,0,0,0,0,0|3,0,0]=4 89 B7R0.4 C=CCOCC(=O)N 34a_200000210373_100000187820 [1,0,0,0,0,0|3,0,0]=4 90 B7R0.4 C=CCOCC(=O)[O-] 34a_200000210373_100020667443 [1,0,0,0,0,0|2,0,1]=4 91 B7R0.4 C=CCSCC(=O)C 1458a_100000230395_200000210301 [1,0,0,0,0,0|3,0,0]=4 92 B7R0.4 C=CCSCC(=O)N 62a_100000210623_100000747473 [1,0,0,0,0,0|3,0,0]=4 93 B7R0.4 C=CCSCC(=O)N 62a_100000747473_100000210623 [1,0,0,0,0,0|3,0,0]=4 94 B7R0.4 C=CCSCC(=O)[13CH3] 1458a_100000230395_200025704644 [1,0,0,0,0,0|3,0,0]=4 95 B7R0.4 C=CCSCC(=O)[O-] 62a_100000210623_100020667443 [1,0,0,0,0,0|2,0,1]=4 96 B7R0.4 C=CCSCC(=O)[O-] 62a_100020667443_100000210623 [1,0,0,0,0,0|2,0,1]=4 97 B7R0.4 C=COCCC(=O)C 1458a_100000070787_100000039644 [1,0,0,0,0,0|3,0,0]=4 98 B7R0.4 CC(=O)CCCC#N 1458a_100000070787_100000211468 [1,0,0,0,0,0|2,0,1]=4 99 B7R0.4 CC(=O)CCCC#N 1458a_100000075515_200000210301 [1,0,0,0,0,0|2,0,1]=4 100 B7R0.4 CC(=O)CCCCF 1458a_100000070787_100000729493 [1,0,0,0,0,0|2,0,1]=4 101 B7R0.4 CC(=O)CCCCO 1458a_100000070787_100000210776 [1,0,0,0,0,0|1,0,2]=4 102 B7R0.4 CC(=O)CCCCO 1458a_100000695505_200000210301 [1,0,0,0,0,0|1,0,2]=4 103 B7R0.4 CC(=O)CCCO[13CH3] 34a_100000759063_200025704644 [1,0,0,0,0,0|3,0,0]=4 104 B7R0.4 CC(=O)CCCO[13CH3] 7a_100000759063_200025704644 [1,0,0,0,0,0|3,0,0]=4 105 B7R0.4 CC(=O)CCCS[13CH3] 62a_100011215641_200025704644 [1,0,0,0,0,0|3,0,0]=4 106 B7R0.4 CC(=O)CCCS[13CH3] 62a_200025704644_100011215641 [1,0,0,0,0,0|3,0,0]=4 107 B7R0.4 CC(=O)COCC=O 34a_100000211253_200009817547 [1,0,0,0,0,0|2,0,0]=3 108 B7R0.4 CC(O)CNCC=O 2230a_100000210904_200015260668 [1,0,0,0,0,0|2,0,1]=4 109 B7R0.4 CC(O)CNCC=O 34a_100000210904_200009817547 [1,0,0,0,0,0|2,0,1]=4 110 B7R0.4 CC(O)CSCC=O 62a_100011218427_200015260668 [1,0,0,0,0,0|2,0,1]=4 111 B7R0.4 CC(O)CSCC=O 62a_200015260668_100011218427 [1,0,0,0,0,0|2,0,1]=4 112 B7R0.4 CCCCCC(=O)C 1458a_100000070787_100000210326 [1,0,0,0,0,0|2,0,1]=4 113 B7R0.4 CCCCCC(=O)C 1458a_100000212188_200000210301 [1,0,0,0,0,0|2,0,1]=4 114 B7R0.4 CCCCCC(=O)[13CH3] 1458a_100000212188_200025704644 [1,0,0,0,0,0|2,0,1]=4 115 B7R0.4 CCCNCC(=O)O 269956a_100016091260_100000210207 [1,0,0,0,0,0|2,0,1]=4 116 B7R0.4 CN(C)CCCC=O 2230a_100102631434_200011292268 [1,0,0,0,0,0|3,0,0]=4 117 B7R0.4 CN(C)CCCC=O 269982a_100102631434_200011292268 [1,0,0,0,0,0|3,0,0]=4 118 B7R0.4 CNCCCC(=O)C 34a_100102657272_100000685027 [1,0,0,0,0,0|3,0,0]=4 119 B7R0.4 CNCCCC(=O)C 7a_106832991635_100011215641 [1,0,0,0,0,0|3,0,0]=4 120 B7R0.4 CNCCCC(=O)N 34a_100000739312_200000210301 [1,0,0,0,0,0|3,0,0]=4 121 B7R0.4 CNCCCC(=O)N 34a_100102657272_100102525003 [1,0,0,0,0,0|3,0,0]=4 122 B7R0.4 CNCCCC(=O)N 7a_106832991635_100102525003 [1,0,0,0,0,0|3,0,0]=4 123 B7R0.4 COCCCC(=O)C 1458a_100000070787_100000740836 [1,0,0,0,0,0|3,0,0]=4 124 B7R0.4 COCCCC(=O)C 1458a_100000741012_200000210301 [1,0,0,0,0,0|3,0,0]=4 125 B7R0.4 COCCCC(=O)C 34a_100000759063_200000210301 [1,0,0,0,0,0|3,0,0]=4 126 B7R0.4 COCCCC(=O)C 34a_100138415774_100000685027 [1,0,0,0,0,0|3,0,0]=4 127 B7R0.4 COCCCC(=O)C 7a_100000759063_200000210301 [1,0,0,0,0,0|3,0,0]=4 128 B7R0.4 COCCCC(=O)N 34a_100138415774_100102525003 [1,0,0,0,0,0|3,0,0]=4 129 B7R0.4 COCCCC(=O)[13CH3] 1458a_100000741012_200025704644 [1,0,0,0,0,0|3,0,0]=4 130 B7R0.4 COCNCC(=O)O 269956a_100016091260_100000766300 [1,0,0,0,0,0|3,0,0]=4 131 B7R0.4 CSCCCC(=O)C 1458a_100000173376_200000210301 [1,0,0,0,0,0|3,0,0]=4 132 B7R0.4 CSCCCC(=O)C 62a_100011215641_200000210301 [1,0,0,0,0,0|3,0,0]=4 133 B7R0.4 CSCCCC(=O)C 62a_200000210301_100011215641 [1,0,0,0,0,0|3,0,0]=4 134 B7R0.4 CSCCCC(=O)N 62a_100102525003_200000210301 [1,0,0,0,0,0|3,0,0]=4 135 B7R0.4 CSCCCC(=O)N 62a_200000210301_100102525003 [1,0,0,0,0,0|3,0,0]=4 136 B7R0.4 CSCCCC(=O)[13CH3] 1458a_100000173376_200025704644 [1,0,0,0,0,0|3,0,0]=4 137 B7R0.4 CSCNCC(=O)O 269956a_100016091260_100011218213 [1,0,0,0,0,0|3,0,0]=4 138 B7R0.4 C[C@@H](O)CSCC=O 62a_100009817552_200015260668 [1,0,0,0,0,0|2,0,1]=4 139 B7R0.4 C[C@@H](O)CSCC=O 62a_200015260668_100009817552 [1,0,0,0,0,0|2,0,1]=4 140 B7R0.4 N#CCNCC(=O)O 269956a_100016091260_100011215382 [1,0,0,0,0,0|2,0,1]=4 141 B7R0.4 NC(=O)CNCC=O 2230a_100000711301_200015260668 [1,0,0,0,0,0|2,0,0]=3 142 B7R0.4 NC(=O)CSCC=O 62a_100000747473_200015260668 [1,0,0,0,0,0|2,0,0]=3 143 B7R0.4 NC(=O)CSCC=O 62a_200015260668_100000747473 [1,0,0,0,0,0|2,0,0]=3 144 B7R0.4 O=C(O)CNCCF 269956a_100016091260_100011217306 [1,0,0,0,0,0|2,0,1]=4 145 B7R0.4 O=C(O)CNCCO 269956a_100016091260_100000211926 [1,0,0,0,0,0|1,0,2]=4 146 B7R0.4 O=CCNCC(=O)O 269956a_100016091260_200015260668 [1,0,0,0,0,0|1,0,0]=2 147 B7R0.4 O=CCSCC(=O)[O-] 62a_100020667443_200015260668 [1,0,0,0,0,0|1,0,1]=3 148 B7R0.4 O=CCSCC(=O)[O-] 62a_200015260668_100020667443 [1,0,0,0,0,0|1,0,1]=3 149 B7R0.4 O=CCSC[N+](=O)[O-] 62a_200015260668_100000761209 [1,0,0,0,0,0|2,0,1]=4 150 B7R0.4 [13CH3]C(=O)CCCC#N 1458a_100000075515_200025704644 [1,0,0,0,0,0|2,0,1]=4 151 B7R0.4 [13CH3]C(=O)CCCCO 1458a_100000695505_200025704644 [1,0,0,0,0,0|1,0,2]=4 152 B7R0.4 [13CH3]NCCCC(=O)N 34a_100000739312_200025704644 [1,0,0,0,0,0|3,0,0]=4 153 B7R0.4 [13CH3]SCCCC(=O)N 62a_100102525003_200025704644 [1,0,0,0,0,0|3,0,0]=4 154 B7R0.4 [13CH3]SCCCC(=O)N 62a_200025704644_100102525003 [1,0,0,0,0,0|3,0,0]=4 155 B7R0.5 C=CCC(C)C(=O)C 1458a_100011216819_200000210301 [1,0,0,0,0,0|2,0,1]=4 156 B7R0.5 C=CCC(C)C(=O)[13CH3] 1458a_100011216819_200025704644 [1,0,0,0,0,0|2,0,1]=4 157 B7R0.5 CC(=O)C(C)CCO 1458a_100000070787_100009893172 [1,0,0,0,0,0|2,0,1]=4 158 B7R0.5 CC(CN[13CH3])C(=O)O 269956a_100000749485_200025704644 [1,0,0,0,0,0|2,0,1]=4 159 B7R0.5 CCCC(C)C(=O)C 1458a_100000070787_100000766640 [1,0,0,0,0,0|2,0,1]=4 160 B7R0.5 CCCC(C)C(=O)C 1458a_100000210906_200000210301 [1,0,0,0,0,0|2,0,1]=4 161 B7R0.5 CCCC(C)C(=O)[13CH3] 1458a_100000210906_200025704644 [1,0,0,0,0,0|2,0,1]=4 162 B7R0.5 CCC[C@H](O)C(=O)C 1458a_100009822183_200000210301 [1,0,0,0,0,0|2,0,1]=4 163 B7R0.5 CCC[C@H](O)C(=O)[13CH3] 1458a_100009822183_200025704644 [1,0,0,0,0,0|2,0,1]=4 164 B7R0.5 CCN[C@@H](C)C(=O)O 269956a_100000743915_100000210202 [1,0,0,0,0,0|2,0,1]=4 165 B7R0.5 CNCC(C)C(=O)O 269956a_100000749485_200000210301 [1,0,0,0,0,0|2,0,1]=4 166 B7R0.5 CNCC(F)C(=O)O 269956a_100000084737_200000210301 [1,0,0,0,0,0|2,0,1]=4 167 B7R0.5 COC[C@H](N)C(=O)N 34a_100000729942_200000210301 [1,0,0,0,0,0|2,0,1]=4 168 B7R0.5 C[C@H](NCF)C(=O)O 269956a_100000743915_100015361967 [1,0,0,0,0,0|3,0,0]=4 169 B7R0.5 [13CH3]NCC(F)C(=O)O 269956a_100000084737_200025704644 [1,0,0,0,0,0|2,0,1]=4 170 B7R0.5 [13CH3]OC[C@H](N)C(=O)N 34a_100000729942_200025704644 [1,0,0,0,0,0|2,0,1]=4 171 B9R0.6 C=CCN(C)C(C)C(=O)O 269956a_100000749554_100000210623 [0,1,0,0,0,0|3,0,0]=4 172 B9R0.6 CC(C(=O)O)N(C)CC=O 269956a_100000749554_200015260668 [0,1,0,0,0,0|2,0,0]=3 173 B9R0.7 C=C(C)CN[C@@H](C)C(=O)O 269956a_100000743915_100000748629 [0,1,0,0,0,0|3,0,0]=4 174 B9R0.7 C=C(F)CN[C@@H](C)C(=O)O 269956a_100000743915_100000042424 [0,1,0,0,0,0|3,0,0]=4 175 B9R0.7 CC(=O)C(C)NCC(=O)N 2230a_100000711301_100009814033 [0,1,0,0,0,0|3,0,0]=4 176 B9R0.7 CC(=O)C(C)NCC(=O)O 269956a_100016091260_100009814033 [0,1,0,0,0,0|3,0,0]=4 177 B9R0.7 CC(=O)C(C)OCC(=O)N 34a_100000212229_100000187820 [0,1,0,0,0,0|3,0,0]=4 178 B9R0.7 CC(=O)C(C)OCC(=O)[O-] 34a_100000212229_100020667443 [0,1,0,0,0,0|3,0,0]=4 179 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100000747473_100009814033 [0,1,0,0,0,0|3,0,0]=4 180 B9R0.7 CC(=O)C(C)SCC(=O)N 62a_100009814033_100000747473 [0,1,0,0,0,0|3,0,0]=4 181 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100009814033_100020667443 [0,1,0,0,0,0|3,0,0]=4 182 B9R0.7 CC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100009814033 [0,1,0,0,0,0|3,0,0]=4 183 B9R0.7 CC(=O)CCN(C)C(=O)C 1458a_100011216537_200000210301 [0,1,0,0,0,0|3,0,0]=4 184 B9R0.7 CC(=O)COC(C)C(=O)N 34a_100000211253_100000702099 [0,1,0,0,0,0|3,0,0]=4 185 B9R0.7 CC(=O)COC(F)C(=O)N 34a_100000211253_100009813875 [0,1,0,0,0,0|3,0,0]=4 186 B9R0.7 CC(=O)COC(F)C(=O)[O-] 34a_100000211253_100020610796 [0,1,0,0,0,0|2,0,1]=4 187 B9R0.7 CC(=O)N(C)CCC(=O)N 11a_100000730477_100015343762 [0,1,0,0,0,0|3,0,0]=4 188 B9R0.7 CC(=O)N(C)CCC(=O)N 240690a_100000730477_100015343762 [0,1,0,0,0,0|3,0,0]=4 189 B9R0.7 CC(=O)N(C)CCC(=O)N 527a_100000730477_100103153847 [0,1,0,0,0,0|3,0,0]=4 190 B9R0.7 CC(=O)N(C)CCC(=O)[13CH3] 1458a_100011216537_200025704644 [0,1,0,0,0,0|3,0,0]=4 191 B9R0.7 CC(=O)SC[C@@H](C)C(=O)C 1458a_200015407212_200000210301 [0,1,0,0,0,0|3,0,0]=4 192 B9R0.7 CC(=O)SC[C@@H](C)C(=O)[13CH3] 1458a_200015407212_200025704644 [0,1,0,0,0,0|3,0,0]=4 193 B9R0.7 CC(NCC(=O)N)C(=O)N 2230a_100000711301_100000702099 [0,1,0,0,0,0|3,0,0]=4 194 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000702099_100000747473 [0,1,0,0,0,0|3,0,0]=4 195 B9R0.7 CC(SCC(=O)N)C(=O)N 62a_100000747473_100000702099 [0,1,0,0,0,0|3,0,0]=4 196 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100000702099_100020667443 [0,1,0,0,0,0|3,0,0]=4 197 B9R0.7 CC(SCC(=O)[O-])C(=O)N 62a_100020667443_100000702099 [0,1,0,0,0,0|3,0,0]=4 198 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 2230a_100000119354_100000747473 [0,1,0,0,0,0|3,0,0]=4 199 B9R0.7 C[C@@H](NCC(=O)N)C(=O)N 34a_100000119354_100000187820 [0,1,0,0,0,0|3,0,0]=4 200 B9R0.7 C[C@@H](NCC(=O)[O-])C(=O)N 34a_100000119354_100020667443 [0,1,0,0,0,0|3,0,0]=4 201 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 34a_100000731257_100000187820 [0,1,0,0,0,0|3,0,0]=4 202 B9R0.7 C[C@@H](OCC(=O)N)C(=O)N 7a_100000731257_100000187820 [0,1,0,0,0,0|3,0,0]=4 203 B9R0.7 C[C@@H](OCC(=O)[O-])C(=O)N 34a_100000731257_100020667443 [0,1,0,0,0,0|3,0,0]=4 204 B9R0.7 C[C@H](NCC(=O)N)C(=O)O 269956a_100000743915_100000187820 [0,1,0,0,0,0|2,0,0]=3 205 B9R0.7 C[C@H](NCC(=O)[O-])C(=O)O 269956a_100000743915_100020667443 [0,1,0,0,0,0|2,0,0]=3 206 B9R0.7 C[C@H](NC[N+](=O)[O-])C(=O)O 269956a_100000743915_100000761209 [0,1,0,0,0,0|3,0,0]=4 207 B9R0.7 C[C@H](OCC(=O)N)C(=O)[O-] 7a_217856618621_100000187820 [0,1,0,0,0,0|2,0,1]=4 208 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100009813875_100020667443 [0,1,0,0,0,0|3,0,0]=4 209 B9R0.7 NC(=O)C(F)SCC(=O)[O-] 62a_100020667443_100009813875 [0,1,0,0,0,0|3,0,0]=4 210 B9R0.7 NC(=O)CNC(F)C(=O)N 2230a_100000711301_100009813875 [0,1,0,0,0,0|3,0,0]=4 211 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100000747473_100009813875 [0,1,0,0,0,0|3,0,0]=4 212 B9R0.7 NC(=O)CSC(F)C(=O)N 62a_100009813875_100000747473 [0,1,0,0,0,0|3,0,0]=4 213 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100000747473_100020610796 [0,1,0,0,0,0|2,0,1]=4 214 B9R0.7 NC(=O)CSC(F)C(=O)[O-] 62a_100020610796_100000747473 [0,1,0,0,0,0|2,0,1]=4 215 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020610796_100020667443 [0,1,0,0,0,0|2,0,1]=4 216 B9R0.7 O=C([O-])CSC(F)C(=O)[O-] 62a_100020667443_100020610796 [0,1,0,0,0,0|2,0,1]=4 217 B9R0.8 C=CCCN(C)C(=O)CO 240690a_100020639649_100000210174 [0,1,0,0,0,0|3,0,0]=4 218 B9R0.8 C=CCCN(C)C(=O)CO 527a_100020639649_100000210174 [0,1,0,0,0,0|3,0,0]=4 219 B9R0.8 C=CCNC(C)C(=O)OC 2230a_100020586998_100000211248 [0,1,0,0,0,0|3,0,0]=4 220 B9R0.8 C=CCOC(C)C(=O)OC 34a_100011215400_100015514636 [0,1,0,0,0,0|3,0,0]=4 221 B9R0.8 C=CCOC(C)C(=O)OC 34a_200000210373_100000211248 [0,1,0,0,0,0|3,0,0]=4 222 B9R0.8 C=CCSC(C)C(=O)OC 62a_100000210623_100000211248 [0,1,0,0,0,0|3,0,0]=4 223 B9R0.8 C=CCSC(C)C(=O)OC 62a_100000211248_100000210623 [0,1,0,0,0,0|3,0,0]=4 224 B9R0.8 CC(OCC=O)C(=O)NN 34a_100000725659_200009817547 [0,1,0,0,0,0|3,0,0]=4 225 B9R0.8 CCC(=O)C(C)SCC=O 62a_100000742827_200015260668 [0,1,0,0,0,0|3,0,0]=4 226 B9R0.8 CCC(=O)C(C)SCC=O 62a_200015260668_100000742827 [0,1,0,0,0,0|3,0,0]=4 227 B9R0.8 CCCCC(C)C(=O)CO 1458a_100000210174_200011215066 [0,1,0,0,0,0|2,0,1]=4 228 B9R0.8 CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210202 [0,1,0,0,0,0|2,0,1]=4 229 B9R0.8 CNC(=O)C(C)SCC=O 62a_100000209862_200015260668 [0,1,0,0,0,0|3,0,0]=4 230 B9R0.8 CNC(=O)C(C)SCC=O 62a_200015260668_100000731044 [0,1,0,0,0,0|3,0,0]=4 231 B9R0.8 CNC(=O)C(F)SCC=O 62a_100009813575_200015260668 [0,1,0,0,0,0|3,0,0]=4 232 B9R0.8 CNC(=O)C(F)SCC=O 62a_200015260668_100009813575 [0,1,0,0,0,0|3,0,0]=4 233 B9R0.8 CNC(=O)[C@@H](C)NCC=O 2230a_100000684985_200015260668 [0,1,0,0,0,0|3,0,0]=4 234 B9R0.8 CNC(=O)[C@@H](C)NCC=O 34a_100000684985_200009817547 [0,1,0,0,0,0|3,0,0]=4 235 B9R0.8 CNCCC(C)C(=O)OC 2230a_106832991635_100000034942 [0,1,0,0,0,0|3,0,0]=4 236 B9R0.8 CNCCC(C)C(=O)OC 34a_100102657272_100000034942 [0,1,0,0,0,0|3,0,0]=4 237 B9R0.8 CNCCC(C)C(=O)OC 7a_106832991635_100000034942 [0,1,0,0,0,0|3,0,0]=4 238 B9R0.8 COC(=O)C(C)CCSC 62a_100000034942_200000210301 [0,1,0,0,0,0|3,0,0]=4 239 B9R0.8 COC(=O)C(C)CCSC 62a_200000210301_100000034942 [0,1,0,0,0,0|3,0,0]=4 240 B9R0.8 COC(=O)C(C)CCS[13CH3] 62a_100000034942_200025704644 [0,1,0,0,0,0|3,0,0]=4 241 B9R0.8 COC(=O)C(C)CCS[13CH3] 62a_200025704644_100000034942 [0,1,0,0,0,0|3,0,0]=4 242 B9R0.8 COC(=O)C(C)OCC=O 34a_100011215400_200009817547 [0,1,0,0,0,0|2,0,0]=3 243 B9R0.8 COC(=O)C(C)SCC=O 62a_100000211248_200015260668 [0,1,0,0,0,0|2,0,0]=3 244 B9R0.8 COC(=O)C(C)SCC=O 62a_200015260668_100000211248 [0,1,0,0,0,0|2,0,0]=3 245 B9R0.8 COC(=O)[C@H](N)COCF 34a_100000003586_100015361967 [0,1,0,0,0,0|2,0,1]=4 246 B9R0.8 COCCC(C)C(=O)OC 34a_100138415774_100000034942 [0,1,0,0,0,0|3,0,0]=4 247 B9R0.13 C=CCNC(CO)C(=O)O 269956a_100000187304_100000210623 [0,1,0,0,0,0|3,0,0]=4 248 B9R0.13 C=CCN[C@@H](C=C)C(=O)O 269956a_100016992060_100000210623 [0,1,0,0,0,0|3,0,0]=4 249 B9R0.13 C=CCN[C@H](CC)C(=O)O 269956a_100000747097_100000210623 [0,1,0,0,0,0|3,0,0]=4 250 B9R0.13 C=C[C@H](NCC=O)C(=O)O 269956a_100016992060_200015260668 [0,1,0,0,0,0|2,0,0]=3 251 B9R0.13 CCC(NCC=O)C(=O)N 2230a_100000733705_200015260668 [0,1,0,0,0,0|3,0,0]=4 252 B9R0.13 CCC(NCC=O)C(=O)N 34a_100000733705_200009817547 [0,1,0,0,0,0|3,0,0]=4 253 B9R0.13 CCC(SCC=O)C(=O)N 62a_100000750255_200015260668 [0,1,0,0,0,0|3,0,0]=4 254 B9R0.13 CCC(SCC=O)C(=O)N 62a_200015260668_100000750255 [0,1,0,0,0,0|3,0,0]=4 255 B9R0.13 CCCCC(NC)C(=O)N 2230a_106832991635_100000748834 [0,1,0,0,0,0|2,0,1]=4 256 B9R0.13 CCCCC(NC)C(=O)N 34a_100102657272_100000748834 [0,1,0,0,0,0|2,0,1]=4 257 B9R0.13 CCCCC(NC)C(=O)N 7a_106832991635_100000748834 [0,1,0,0,0,0|2,0,1]=4 258 B9R0.13 CCCC[C@H](NC)C(=O)N 2230a_100000124899_200000210301 [0,1,0,0,0,0|2,0,1]=4 259 B9R0.13 CCCC[C@H](NC)C(=O)N 34a_100000124899_200000210301 [0,1,0,0,0,0|2,0,1]=4 260 B9R0.13 CCCC[C@H](N[13CH3])C(=O)N 2230a_100000124899_200025704644 [0,1,0,0,0,0|2,0,1]=4 261 B9R0.13 CCCC[C@H](N[13CH3])C(=O)N 34a_100000124899_200025704644 [0,1,0,0,0,0|2,0,1]=4 262 B9R0.13 CC[C@@H](NCC=O)C(=O)O 269956a_100000747097_200015260668 [0,1,0,0,0,0|2,0,0]=3 263 B9R0.13 CN[C@@H](CCSC)C(=O)N 2230a_100000119342_200000210301 [0,1,0,0,0,0|3,0,0]=4 264 B9R0.13 CN[C@@H](CCSC)C(=O)N 34a_100000119342_200000210301 [0,1,0,0,0,0|3,0,0]=4 265 B9R0.13 CN[C@@H](CCSC)C(=O)O 269956a_100000743919_200000210301 [0,1,0,0,0,0|2,0,0]=3 266 B9R0.13 CN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_200000210301 [0,1,0,0,0,0|2,0,0]=3 267 B9R0.13 CSCC[C@H](N[13CH3])C(=O)N 2230a_100000119342_200025704644 [0,1,0,0,0,0|3,0,0]=4 268 B9R0.13 CSCC[C@H](N[13CH3])C(=O)N 34a_100000119342_200025704644 [0,1,0,0,0,0|3,0,0]=4 269 B9R0.13 CSCC[C@H](N[13CH3])C(=O)O 269956a_100000743919_200025704644 [0,1,0,0,0,0|2,0,0]=3 270 B9R0.13 C[Se]CC[C@H](N[13CH3])C(=O)O 269956a_100020619752_200025704644 [0,1,0,0,0,0|2,0,0]=3 271 B9R0.13 N#CC(NCC=O)C(=O)N 2230a_100000039599_200015260668 [0,1,0,0,0,0|2,0,1]=4 272 B9R0.13 NC(=O)[C@H](CO)NCC=O 2230a_100000729942_200015260668 [0,1,0,0,0,0|3,0,0]=4 273 B9R0.13 NC(=O)[C@H](CO)NCC=O 34a_100000729942_200009817547 [0,1,0,0,0,0|3,0,0]=4 274 B9R0.13 O=CCNC(CO)C(=O)O 269956a_100000187304_200015260668 [0,1,0,0,0,0|2,0,0]=3 275 B9R0.42 C=CC(C)N[C@@H](C)C(=O)O 269956a_100000743915_100011215867 [0,1,0,0,0,0|3,0,0]=4 276 B9R0.47 C#CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000688953 [0,1,0,0,0,0|2,0,1]=4 277 B9R0.47 C#CCNCC(C)C(=O)O 269956a_100000749485_100000184674 [0,1,0,0,0,0|2,0,1]=4 278 B9R0.47 C#CCNCC(F)C(=O)O 269956a_100000084737_100000184674 [0,1,0,0,0,0|2,0,1]=4 279 B9R0.47 C#CCOC[C@H](N)C(=O)N 34a_100000729942_100000184674 [0,1,0,0,0,0|2,0,1]=4 280 B9R0.47 C/C=C/CN[C@@H](C)C(=O)O 269956a_100000743915_100102629194 [0,1,0,0,0,0|2,0,1]=4 281 B9R0.47 C=CCCNC(C)C(=O)C 2230a_100015191253_100009814033 [0,1,0,0,0,0|3,0,0]=4 282 B9R0.47 C=CCCNC(C)C(=O)N 2230a_100015191253_100000702099 [0,1,0,0,0,0|3,0,0]=4 283 B9R0.47 C=CCCNC(F)C(=O)N 2230a_100015191253_100009813875 [0,1,0,0,0,0|3,0,0]=4 284 B9R0.47 C=CCCN[C@@H](C)C(=O)O 269956a_100000743915_100000754431 [0,1,0,0,0,0|2,0,0]=3 285 B9R0.47 C=CCCN[C@H](C)C(=O)N 2230a_100000119354_100000754431 [0,1,0,0,0,0|3,0,0]=4 286 B9R0.47 C=CCCN[C@H](C)C(=O)N 34a_100000119354_100000754431 [0,1,0,0,0,0|3,0,0]=4 287 B9R0.47 C=CCCOC(C)C(=O)C 34a_100000212229_100000754431 [0,1,0,0,0,0|3,0,0]=4 288 B9R0.47 C=CCCOC(C)C(=O)N 34a_100011205117_100000702099 [0,1,0,0,0,0|3,0,0]=4 289 B9R0.47 C=CCCOC(F)C(=O)N 34a_100011205117_100009813875 [0,1,0,0,0,0|3,0,0]=4 290 B9R0.47 C=CCCOC(F)C(=O)[O-] 34a_100011205117_100020610796 [0,1,0,0,0,0|2,0,1]=4 291 B9R0.47 C=CCCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000754431 [0,1,0,0,0,0|2,0,1]=4 292 B9R0.47 C=CCCO[C@H](C)C(=O)N 34a_100000731257_100000754431 [0,1,0,0,0,0|3,0,0]=4 293 B9R0.47 C=CCCO[C@H](C)C(=O)N 7a_100000731257_100000754431 [0,1,0,0,0,0|3,0,0]=4 294 B9R0.47 C=CCCSC(C)C(=O)C 62a_100000754431_100009814033 [0,1,0,0,0,0|3,0,0]=4 295 B9R0.47 C=CCCSC(C)C(=O)C 62a_100009814033_100000754431 [0,1,0,0,0,0|3,0,0]=4 296 B9R0.47 C=CCCSC(C)C(=O)N 62a_100000702099_100000754431 [0,1,0,0,0,0|3,0,0]=4 297 B9R0.47 C=CCCSC(C)C(=O)N 62a_100000754431_100000702099 [0,1,0,0,0,0|3,0,0]=4 298 B9R0.47 C=CCCSC(F)C(=O)N 62a_100000754431_100009813875 [0,1,0,0,0,0|3,0,0]=4 299 B9R0.47 C=CCCSC(F)C(=O)N 62a_100009813875_100000754431 [0,1,0,0,0,0|3,0,0]=4 300 B9R0.47 C=CCCSC(F)C(=O)[O-] 62a_100000754431_100020610796 [0,1,0,0,0,0|2,0,1]=4 301 B9R0.47 C=CCCSC(F)C(=O)[O-] 62a_100020610796_100000754431 [0,1,0,0,0,0|2,0,1]=4 302 B9R0.47 C=CCNCC(C)C(=O)O 269956a_100000749485_100000210623 [0,1,0,0,0,0|2,0,0]=3 303 B9R0.47 C=CCNCC(F)C(=O)O 269956a_100000084737_100000210623 [0,1,0,0,0,0|2,0,0]=3 304 B9R0.47 C=CCOCC(C)C(=O)C 34a_100000032740_100015514636 [0,1,0,0,0,0|3,0,0]=4 305 B9R0.47 C=CCOCC(C)C(=O)C 7a_100000032740_100015514636 [0,1,0,0,0,0|3,0,0]=4 306 B9R0.47 C=CCOC[C@H](N)C(=O)N 34a_100000729942_100015514636 [0,1,0,0,0,0|2,0,0]=3 307 B9R0.47 CC(=O)C(=O)CSCC=O 62a_100011261029_200015260668 [0,1,0,0,0,0|2,0,1]=4 308 B9R0.47 CC(=O)C(=O)CSCC=O 62a_200015260668_100011261029 [0,1,0,0,0,0|2,0,1]=4 309 B9R0.47 CC(=O)C(C)COCC=O 34a_100000032740_200009817547 [0,1,0,0,0,0|2,0,0]=3 310 B9R0.47 CC(=O)C(C)COCC=O 7a_100000032740_200015260668 [0,1,0,0,0,0|2,0,0]=3 311 B9R0.47 CC(C)[C@@H](N)COCC=O 34a_100011830312_200009817547 [0,1,0,0,0,0|2,0,1]=4 312 B9R0.47 CC(CNCC#N)C(=O)O 269956a_100000749485_100011215382 [0,1,0,0,0,0|2,0,1]=4 313 B9R0.47 CC(CNCC=O)C(=O)O 269956a_100000749485_200015260668 [0,1,0,0,0,0|1,0,0]=2 314 B9R0.47 CC(CNCCF)C(=O)O 269956a_100000749485_100011217306 [0,1,0,0,0,0|2,0,1]=4 315 B9R0.47 CC(CNCCO)C(=O)O 269956a_100000749485_100000211926 [0,1,0,0,0,0|1,0,2]=4 316 B9R0.47 CC(COCC=O)[N+](=O)[O-] 34a_100000039676_200009817547 [0,1,0,0,0,0|2,0,1]=4 317 B9R0.47 CC(COCC=O)[N+](=O)[O-] 7a_100000039676_200015260668 [0,1,0,0,0,0|2,0,1]=4 318 B9R0.47 CCCCN[C@@H](C)C(=O)O 269956a_100000743915_100000210211 [0,1,0,0,0,0|2,0,1]=4 319 B9R0.47 CCCNCC(C)C(=O)O 269956a_100000749485_100000210207 [0,1,0,0,0,0|2,0,1]=4 320 B9R0.47 CCCNCC(F)C(=O)O 269956a_100000084737_100000210207 [0,1,0,0,0,0|2,0,1]=4 321 B9R0.47 CCCOC[C@H](N)C(=O)N 34a_100000729942_100000210303 [0,1,0,0,0,0|2,0,1]=4 322 B9R0.47 COCCN[C@@H](C)C(=O)O 269956a_100000743915_100000233755 [0,1,0,0,0,0|3,0,0]=4 323 B9R0.47 COCNCC(C)C(=O)O 269956a_100000749485_100000766300 [0,1,0,0,0,0|3,0,0]=4 324 B9R0.47 COCNCC(F)C(=O)O 269956a_100000084737_100000766300 [0,1,0,0,0,0|3,0,0]=4 325 B9R0.47 CSCCN[C@@H](C)C(=O)O 269956a_100000743915_100000212216 [0,1,0,0,0,0|3,0,0]=4 326 B9R0.47 CSCNCC(C)C(=O)O 269956a_100000749485_100011218213 [0,1,0,0,0,0|3,0,0]=4 327 B9R0.47 CSCNCC(F)C(=O)O 269956a_100000084737_100011218213 [0,1,0,0,0,0|3,0,0]=4 328 B9R0.47 CSCOC[C@H](N)C(=O)N 34a_100000729942_100011218213 [0,1,0,0,0,0|3,0,0]=4 329 B9R0.47 C[C@H](NCCC#N)C(=O)O 269956a_100000743915_100011215226 [0,1,0,0,0,0|2,0,1]=4 330 B9R0.47 C[C@H](NCCCF)C(=O)O 269956a_100000743915_100011934791 [0,1,0,0,0,0|2,0,1]=4 331 B9R0.47 C[C@H](NCCCO)C(=O)O 269956a_100000743915_100011215043 [0,1,0,0,0,0|1,0,2]=4 332 B9R0.47 N#CCNCC(F)C(=O)O 269956a_100000084737_100011215382 [0,1,0,0,0,0|2,0,1]=4 333 B9R0.47 NC(=O)[C@@H](N)COCC=O 34a_100000729942_200009817547 [0,1,0,0,0,0|1,0,0]=2 334 B9R0.47 NC(=O)[C@@H](N)COCCF 34a_100000729942_100011217306 [0,1,0,0,0,0|2,0,1]=4 335 B9R0.47 NC(=O)[C@@H](N)COCCO 34a_100000729942_100000211926 [0,1,0,0,0,0|1,0,2]=4 336 B9R0.47 O=C(O)C(F)CNCCF 269956a_100000084737_100011217306 [0,1,0,0,0,0|2,0,1]=4 337 B9R0.47 O=C(O)C(F)CNCCO 269956a_100000084737_100000211926 [0,1,0,0,0,0|1,0,2]=4 338 B9R0.47 O=CCNCC(F)C(=O)O 269956a_100000084737_200015260668 [0,1,0,0,0,0|1,0,0]=2 339 B9R0.51 CC(=O)C(C)(C)OCC=O 34a_100000747739_200009817547 [0,1,0,0,0,0|3,0,0]=4 340 B9R0.51 CC(=O)C(C)(C)OCC=O 7a_100000747739_200015260668 [0,1,0,0,0,0|3,0,0]=4 341 B9R0.51 CC(=O)C(C)(C)SCC=O 62a_100000075568_200015260668 [0,1,0,0,0,0|3,0,0]=4 342 B9R0.51 CC(=O)C(C)(C)SCC=O 62a_200015260668_100000075568 [0,1,0,0,0,0|3,0,0]=4 343 B9R0.51 CC(C)(NCC=O)C(=O)N 2230a_100000743658_200015260668 [0,1,0,0,0,0|3,0,0]=4 344 B9R0.51 CC(C)(NCC=O)C(=O)N 34a_100000743658_200009817547 [0,1,0,0,0,0|3,0,0]=4 345 B9R0.51 CC(C)(OCC=O)C(=O)N 34a_100011626353_200009817547 [0,1,0,0,0,0|3,0,0]=4 346 B9R0.51 CC(C)(OCC=O)C(=O)N 7a_100011626353_200015260668 [0,1,0,0,0,0|3,0,0]=4 347 B9R0.51 CC(C)(SCC=O)C(=O)N 62a_100000702505_200015260668 [0,1,0,0,0,0|3,0,0]=4 348 B9R0.51 CC(C)(SCC=O)C(=O)N 62a_200015260668_100000702505 [0,1,0,0,0,0|3,0,0]=4 349 B9R0.51 NC(=O)C(F)(F)SCC=O 62a_100009811971_200015260668 [0,1,0,0,0,0|3,0,0]=4 350 B9R0.51 NC(=O)C(F)(F)SCC=O 62a_200015260668_100009811971 [0,1,0,0,0,0|3,0,0]=4 351 B9R0.51 O=CCSC(F)(F)C(=O)[O-] 62a_100000745680_200015260668 [0,1,0,0,0,0|2,0,1]=4 352 B9R0.51 O=CCSC(F)(F)C(=O)[O-] 62a_200015260668_100000745680 [0,1,0,0,0,0|2,0,1]=4 353 B9R1.6 CC(=O)[C@H]1CC=CCC1 1458a_100009820709_200000210301 [0,0,0,1,0,0|3,0,0]=4 354 B9R1.6 [13CH3]C(=O)[C@H]1CC=CCC1 1458a_100009820709_200025704644 [0,0,0,1,0,0|3,0,0]=4 355 B9R1.35 CC(=O)C1CCC(=O)N1 1458a_100000210400_200000210301 [0,0,0,1,0,0|1,0,0]=2 356 B9R1.35 CC(=O)C1CNC(=O)C1 1458a_100000747279_200000210301 [0,0,0,1,0,0|3,0,0]=4 357 B9R1.35 CC(=O)C1CNC(=O)N1 1458a_100000033324_200000210301 [0,0,0,1,0,0|2,0,0]=3 358 B9R1.35 CC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200000210301 [0,0,0,1,0,0|2,0,0]=3 359 B9R1.35 CC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200000210301 [0,0,0,1,0,0|2,0,0]=3 360 B9R1.35 [13CH3]C(=O)C1CCC(=O)N1 1458a_100000210400_200025704644 [0,0,0,1,0,0|1,0,0]=2 361 B9R1.35 [13CH3]C(=O)C1CNC(=O)C1 1458a_100000747279_200025704644 [0,0,0,1,0,0|3,0,0]=4 362 B9R1.35 [13CH3]C(=O)C1CNC(=O)N1 1458a_100000033324_200025704644 [0,0,0,1,0,0|2,0,0]=3 363 B9R1.35 [13CH3]C(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_200025704644 [0,0,0,1,0,0|2,0,0]=3 364 B9R1.35 [13CH3]C(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_200025704644 [0,0,0,1,0,0|2,0,0]=3 365 B9R1.39 O=CCSC1CCC1=O 62a_100009892977_200015260668 [0,0,0,1,0,0|3,0,0]=4 366 B9R1.39 O=CCSC1CCC1=O 62a_200015260668_100009892977 [0,0,0,1,0,0|3,0,0]=4 367 B9R1.95 CN[C@H]1C[C@H](C1)C(=O)O 269956a_100000738708_200000210301 [0,0,0,1,0,0|3,0,0]=4 368 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]=4 369 B9R0.4 C=CCCN(C)CC(=O)O 269956a_100000746989_100000754431 [0,0,0,0,0,1|3,0,0]=4 370 B9R0.4 CC(=O)OC(C)SCC=O 62a_100009818208_200015260668 [0,0,0,0,0,1|3,0,0]=4 371 B9R0.4 CC(=O)OC(C)SCC=O 62a_200015260668_100009818208 [0,0,0,0,0,1|3,0,0]=4 372 B6R0.4 C=CCCC(=O)C 1458a_100000070787_100000754431 [2,0,0,0,0,0|1,0,1]=4 373 B6R0.4 C=CCCC(=O)C 1458a_100000749702_200000210301 [2,0,0,0,0,0|1,0,1]=4 374 B6R0.4 C=CCCC(=O)[13CH3] 1458a_100000749702_200025704644 [2,0,0,0,0,0|1,0,1]=4 375 B6R0.4 CC(=O)CCCF 1458a_100000070787_100011934791 [2,0,0,0,0,0|2,0,0]=4 376 B6R0.4 CC(=O)CCCO 1458a_100000070787_100011215043 [2,0,0,0,0,0|1,0,1]=4 377 B6R0.4 CCCCC(=O)C 1458a_100000070787_100000210211 [2,0,0,0,0,0|1,0,1]=4 378 B6R0.4 CCCCC(=O)C 1458a_100000210183_200000210301 [2,0,0,0,0,0|1,0,1]=4 379 B6R0.4 CCCCC(=O)[13CH3] 1458a_100000210183_200025704644 [2,0,0,0,0,0|1,0,1]=4 380 B6R0.4 CCNCC(=O)O 269956a_100016091260_100000210202 [2,0,0,0,0,0|1,0,1]=4 381 B6R0.4 O=C(O)CNCF 269956a_100016091260_100015361967 [2,0,0,0,0,0|2,0,0]=4 382 B6R0.6 C=CCNCC=O 2230a_100020586998_200015260668 [2,0,0,0,0,0|2,0,0]=4 383 B6R0.6 C=CCOCC=O 34a_200000210373_200009817547 [2,0,0,0,0,0|2,0,0]=4 384 B6R0.6 C=CCSCC=O 62a_100000210623_200015260668 [2,0,0,0,0,0|2,0,0]=4 385 B6R0.6 C=CCSCC=O 62a_200015260668_100000210623 [2,0,0,0,0,0|2,0,0]=4 386 B6R0.6 CNCCCC=O 2230a_106832991635_200011292268 [2,0,0,0,0,0|2,0,0]=4 387 B6R0.6 CNCCCC=O 7a_106832991635_200011292268 [2,0,0,0,0,0|2,0,0]=4 388 B6R0.6 CSCCCC=O 62a_200000210301_200011292268 [2,0,0,0,0,0|2,0,0]=4 389 B6R0.6 CSCCCC=O 62a_200011292268_200000210301 [2,0,0,0,0,0|2,0,0]=4 390 B6R0.6 O=CCNCCO 2230a_100016997473_200015260668 [2,0,0,0,0,0|1,0,1]=4 391 B6R0.6 O=CCNCCO 34a_100016990907_200009817547 [2,0,0,0,0,0|1,0,1]=4 392 B6R0.6 O=CCSCC=O 62a_200015260668_200015260668 [2,0,0,0,0,0|1,0,0]=3 393 B6R0.6 O=CCSCCO 62a_100000211926_200015260668 [2,0,0,0,0,0|1,0,1]=4 394 B6R0.6 O=CCSCCO 62a_200015260668_100000211926 [2,0,0,0,0,0|1,0,1]=4 395 B6R0.6 [13CH3]SCCCC=O 62a_200011292268_200025704644 [2,0,0,0,0,0|2,0,0]=4 396 B6R0.6 [13CH3]SCCCC=O 62a_200025704644_200011292268 [2,0,0,0,0,0|2,0,0]=4 397 B6R0.3 CCC(C)C(=O)C 1458a_100000070787_100000758301 [2,0,0,0,0,0|2,0,0]=4 398 B6R0.3 CCC(C)C(=O)C 1458a_100011192722_200000210301 [2,0,0,0,0,0|2,0,0]=4 399 B6R0.3 CCC(C)C(=O)[13CH3] 1458a_100011192722_200025704644 [2,0,0,0,0,0|2,0,0]=4 400 B6R0.3 CCC(O)C(=O)C 1458a_100011196387_200000210301 [2,0,0,0,0,0|2,0,0]=4 401 B6R0.3 CCC(O)C(=O)[13CH3] 1458a_100011196387_200025704644 [2,0,0,0,0,0|2,0,0]=4 402 B6R0.3 CN[C@@H](C)C(=O)O 269956a_100000743915_200000210301 [2,0,0,0,0,0|2,0,0]=4 403 B6R0.3 C[C@H](N[13CH3])C(=O)O 269956a_100000743915_200025704644 [2,0,0,0,0,0|2,0,0]=4 404 B8R0.6 C=CC(C)COCC=O 34a_100011215527_200009817547 [1,1,0,0,0,0|2,0,0]=4 405 B8R0.6 C=CC(C)COCC=O 7a_100011215527_200015260668 [1,1,0,0,0,0|2,0,0]=4 406 B8R0.6 C=CC(O)CSCC=O 62a_100000730141_200015260668 [1,1,0,0,0,0|2,0,0]=4 407 B8R0.6 C=CC(O)CSCC=O 62a_200015260668_100000730141 [1,1,0,0,0,0|2,0,0]=4 408 B8R0.6 C=CCOC[C@@H](N)C=C 34a_100016989147_100015514636 [1,1,0,0,0,0|2,0,0]=4 409 B8R0.6 C=C[C@H](N)COCC=O 34a_100016989147_200009817547 [1,1,0,0,0,0|1,0,0]=3 410 B8R0.6 CC(CO)CNCC=O 34a_100000744482_200009817547 [1,1,0,0,0,0|1,0,1]=4 411 B8R0.6 C[C@@H](CO)CSCC=O 62a_100000059175_200015260668 [1,1,0,0,0,0|1,0,1]=4 412 B8R0.6 C[C@@H](CO)CSCC=O 62a_200015260668_100000059175 [1,1,0,0,0,0|1,0,1]=4 413 B8R0.6 O=CCNC[C@@H](F)CO 34a_100015665980_200009817547 [1,1,0,0,0,0|1,0,1]=4 414 B8R0.6 O=CCNC[C@H](O)CO 2230a_100020644852_200015260668 [1,1,0,0,0,0|1,0,1]=4 415 B8R0.6 O=CCSCC(O)CO 62a_100011219619_200015260668 [1,1,0,0,0,0|1,0,1]=4 416 B8R0.6 O=CCSCC(O)CO 62a_200015260668_100011219619 [1,1,0,0,0,0|1,0,1]=4 417 B8R0.6 O=CCSC[C@@H](O)CO 62a_100009815848_200015260668 [1,1,0,0,0,0|1,0,1]=4 418 B8R0.6 O=CCSC[C@@H](O)CO 62a_200015260668_100009815848 [1,1,0,0,0,0|1,0,1]=4 419 B8R0.11 O=CCSC(C=O)C=O 62a_100000736813_200015260668 [1,1,0,0,0,0|2,0,0]=4 420 B8R0.11 O=CCSC(C=O)C=O 62a_200015260668_100000736813 [1,1,0,0,0,0|2,0,0]=4 421 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000744315_200000210301 [1,1,0,0,0,0|2,0,0]=4 422 B8R0.5 C=CCN(C)CC(=O)O 269956a_100000746989_100000210623 [1,1,0,0,0,0|2,0,0]=4 423 B8R0.5 C=CCN([13CH3])CC(=O)O 269956a_100000744315_200025704644 [1,1,0,0,0,0|2,0,0]=4 424 B8R0.5 CN(CC=O)CC(=O)N 2230a_100000739694_200015260668 [1,1,0,0,0,0|2,0,0]=4 425 B8R0.5 CN(CC=O)CC(=O)O 269956a_100000746989_200015260668 [1,1,0,0,0,0|1,0,0]=3 426 B8R0.5 CNCC(O)CC(=O)O 269956a_100011218706_200000210301 [1,1,0,0,0,0|2,0,0]=4 427 B8R0.5 [13CH3]NCC(O)CC(=O)O 269956a_100011218706_200025704644 [1,1,0,0,0,0|2,0,0]=4 428 B8R0.7 C#CCCNCC(=O)O 269956a_100016091260_100000688953 [1,1,0,0,0,0|1,0,1]=4 429 B8R0.7 C/C=C/CNCC(=O)O 269956a_100016091260_100102629194 [1,1,0,0,0,0|1,0,1]=4 430 B8R0.7 C=C(Br)CCOCC=O 34a_100009813270_200009817547 [1,1,0,0,0,0|2,0,0]=4 431 B8R0.7 C=C(C)CCOCC=O 34a_100000764851_200009817547 [1,1,0,0,0,0|2,0,0]=4 432 B8R0.7 C=C(C)CCSCC=O 62a_100000730704_200015260668 [1,1,0,0,0,0|2,0,0]=4 433 B8R0.7 C=C(C)CCSCC=O 62a_200015260668_100000730704 [1,1,0,0,0,0|2,0,0]=4 434 B8R0.7 C=CCCCCC(=O)C 1458a_100000070787_100011215482 [1,1,0,0,0,0|2,0,0]=4 435 B8R0.7 C=CCCCCC(=O)C 1458a_100011215552_200000210301 [1,1,0,0,0,0|2,0,0]=4 436 B8R0.7 C=CCCCCC(=O)[13CH3] 1458a_100011215552_200025704644 [1,1,0,0,0,0|2,0,0]=4 437 B8R0.7 C=CCCCNC(=O)C 11a_100000700776_100015343762 [1,1,0,0,0,0|2,0,0]=4 438 B8R0.7 C=CCCCNC(=O)C 1626a_100000700776_100015343762 [1,1,0,0,0,0|2,0,0]=4 439 B8R0.7 C=CCCCNC(=O)C 240690a_100000700776_100015343762 [1,1,0,0,0,0|2,0,0]=4 440 B8R0.7 C=CCCCNC(=O)C 527a_100000700776_100103153847 [1,1,0,0,0,0|2,0,0]=4 441 B8R0.7 C=CCCNCC(=O)N 2230a_100000711301_100000754431 [1,1,0,0,0,0|2,0,0]=4 442 B8R0.7 C=CCCNCC(=O)N 2230a_100015191253_100000747473 [1,1,0,0,0,0|2,0,0]=4 443 B8R0.7 C=CCCNCC(=O)O 269956a_100016091260_100000754431 [1,1,0,0,0,0|1,0,0]=3 444 B8R0.7 C=CCCOCC(=O)C 34a_100000211253_100000754431 [1,1,0,0,0,0|2,0,0]=4 445 B8R0.7 C=CCCOCC(=O)N 34a_100011205117_100000187820 [1,1,0,0,0,0|2,0,0]=4 446 B8R0.7 C=CCCOCC(=O)[O-] 34a_100011205117_100020667443 [1,1,0,0,0,0|1,0,1]=4 447 B8R0.7 C=CCCSCC(=O)N 62a_100000747473_100000754431 [1,1,0,0,0,0|2,0,0]=4 448 B8R0.7 C=CCCSCC(=O)N 62a_100000754431_100000747473 [1,1,0,0,0,0|2,0,0]=4 449 B8R0.7 C=CCCSCC(=O)[O-] 62a_100000754431_100020667443 [1,1,0,0,0,0|1,0,1]=4 450 B8R0.7 C=CCCSCC(=O)[O-] 62a_100020667443_100000754431 [1,1,0,0,0,0|1,0,1]=4 451 B8R0.7 C=CCNCCC(=O)N 2230a_100020586998_100000744528 [1,1,0,0,0,0|2,0,0]=4 452 B8R0.7 C=CCNOCC(=O)O 269956a_100000106656_100000210623 [1,1,0,0,0,0|2,0,0]=4 453 B8R0.7 C=CCOCCC(=O)C 1458a_200011217002_200000210301 [1,1,0,0,0,0|2,0,0]=4 454 B8R0.7 C=CCOCCC(=O)C 34a_100000759926_100015514636 [1,1,0,0,0,0|2,0,0]=4 455 B8R0.7 C=CCOCCC(=O)C 7a_100000759926_100015514636 [1,1,0,0,0,0|2,0,0]=4 456 B8R0.7 C=CCOCCC(=O)N 34a_100000757172_100015514636 [1,1,0,0,0,0|2,0,0]=4 457 B8R0.7 C=CCOCCC(=O)N 34a_200000210373_100000731001 [1,1,0,0,0,0|2,0,0]=4 458 B8R0.7 C=CCOCCC(=O)N 7a_100000757172_100015514636 [1,1,0,0,0,0|2,0,0]=4 459 B8R0.7 C=CCOCCC(=O)[13CH3] 1458a_200011217002_200025704644 [1,1,0,0,0,0|2,0,0]=4 460 B8R0.7 C=CCSCCC(=O)C 62a_100000053229_100000210623 [1,1,0,0,0,0|2,0,0]=4 461 B8R0.7 C=CCSCCC(=O)C 62a_100000210623_100000053229 [1,1,0,0,0,0|2,0,0]=4 462 B8R0.7 C=CCSCCC(=O)N 62a_100000210623_100000744528 [1,1,0,0,0,0|2,0,0]=4 463 B8R0.7 C=CCSCCC(=O)N 62a_100000744528_100000210623 [1,1,0,0,0,0|2,0,0]=4 464 B8R0.7 CC(=O)CCOCC=O 34a_100000759926_200009817547 [1,1,0,0,0,0|1,0,0]=3 465 B8R0.7 CC(=O)CCOCC=O 7a_100000759926_200015260668 [1,1,0,0,0,0|1,0,0]=3 466 B8R0.7 CC(=O)CCSCC=O 62a_100000053229_200015260668 [1,1,0,0,0,0|1,0,0]=3 467 B8R0.7 CC(=O)CCSCC=O 62a_200015260668_100000053229 [1,1,0,0,0,0|1,0,0]=3 468 B8R0.7 CC(=O)OCSCC=O 62a_100000076356_200015260668 [1,1,0,0,0,0|2,0,0]=4 469 B8R0.7 CC(=O)OCSCC=O 62a_200015260668_100000076356 [1,1,0,0,0,0|2,0,0]=4 470 B8R0.7 CC(O)CCNCC=O 2230a_200000755665_200015260668 [1,1,0,0,0,0|1,0,1]=4 471 B8R0.7 CC(O)CCSCC=O 62a_100012276601_200015260668 [1,1,0,0,0,0|1,0,1]=4 472 B8R0.7 CC(O)CCSCC=O 62a_200015260668_100012276601 [1,1,0,0,0,0|1,0,1]=4 473 B8R0.7 CCCCNCC(=O)O 269956a_100016091260_100000210211 [1,1,0,0,0,0|1,0,1]=4 474 B8R0.7 CNCCOCC(=O)O 269956a_100000700818_200000210301 [1,1,0,0,0,0|2,0,0]=4 475 B8R0.7 COCCNCC(=O)O 269956a_100016091260_100000233755 [1,1,0,0,0,0|2,0,0]=4 476 B8R0.7 CSCCNCC(=O)O 269956a_100016091260_100000212216 [1,1,0,0,0,0|2,0,0]=4 477 B8R0.7 N#CCCNCC(=O)O 269956a_100016091260_100011215226 [1,1,0,0,0,0|1,0,1]=4 478 B8R0.7 NC(=O)CCOCC=O 34a_100000757172_200009817547 [1,1,0,0,0,0|1,0,0]=3 479 B8R0.7 NC(=O)CCOCC=O 7a_100000757172_200015260668 [1,1,0,0,0,0|1,0,0]=3 480 B8R0.7 NC(=O)CCSCC=O 62a_100000744528_200015260668 [1,1,0,0,0,0|1,0,0]=3 481 B8R0.7 NC(=O)CCSCC=O 62a_200015260668_100000744528 [1,1,0,0,0,0|1,0,0]=3 482 B8R0.7 O=C(O)CNCCCF 269956a_100016091260_100011934791 [1,1,0,0,0,0|1,0,1]=4 483 B8R0.7 O=C(O)CNCCCO 269956a_100016091260_100011215043 [1,1,0,0,0,0|0,0,2]=4 484 B8R0.7 O=CCNOCC(=O)O 269956a_100000106656_200015260668 [1,1,0,0,0,0|1,0,0]=3 485 B8R0.7 [13CH3]NCCOCC(=O)O 269956a_100000700818_200025704644 [1,1,0,0,0,0|2,0,0]=4 486 B8R0.28 C=C(C)CNCC(=O)O 269956a_100016091260_100000748629 [1,1,0,0,0,0|2,0,0]=4 487 B8R0.28 C=C(F)CNCC(=O)O 269956a_100016091260_100000042424 [1,1,0,0,0,0|2,0,0]=4 488 B8R0.28 CC(=O)CCCC(=O)C 1458a_100000070787_100011215641 [1,1,0,0,0,0|1,0,0]=3 489 B8R0.28 CC(=O)CCCC(=O)N 1458a_100000070787_100102525003 [1,1,0,0,0,0|1,0,0]=3 490 B8R0.28 CC(=O)CCCC(C)O 1458a_100000070787_200000718107 [1,1,0,0,0,0|1,0,1]=4 491 B8R0.28 CC(=O)CCC[N+](=O)[O-] 1458a_100016109205_200000210301 [1,1,0,0,0,0|1,0,1]=4 492 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000070787_100000189650 [1,1,0,0,0,0|2,0,0]=4 493 B8R0.28 CC(=O)CCNC(=O)C 1458a_100000183196_200000210301 [1,1,0,0,0,0|2,0,0]=4 494 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000070787_200000034859 [1,1,0,0,0,0|2,0,0]=4 495 B8R0.28 CC(=O)CCNC(=O)N 1458a_100000181464_200000210301 [1,1,0,0,0,0|2,0,0]=4 496 B8R0.28 CC(=O)CCOC(=O)C 1458a_100000070787_100009814007 [1,1,0,0,0,0|2,0,0]=4 497 B8R0.28 CC(=O)CCOC(=O)N 1458a_100000070787_200011214921 [1,1,0,0,0,0|2,0,0]=4 498 B8R0.28 CC(=O)CCSC(=O)C 1458a_100000048949_200000210301 [1,1,0,0,0,0|2,0,0]=4 499 B8R0.28 CC(=O)COCC(=O)N 1458a_100011219004_200000210301 [1,1,0,0,0,0|2,0,0]=4 500 B8R0.28 CC(=O)COCC(=O)N 34a_100000211253_100000187820 [1,1,0,0,0,0|2,0,0]=4 501 B8R0.28 CC(=O)COCC(=O)[O-] 34a_100000211253_100020667443 [1,1,0,0,0,0|1,0,1]=4 502 B8R0.28 CC(=O)NCCC(=O)N 11a_100000740010_100015343762 [1,1,0,0,0,0|2,0,0]=4 503 B8R0.28 CC(=O)NCCC(=O)N 240690a_100000740010_100015343762 [1,1,0,0,0,0|2,0,0]=4 504 B8R0.28 CC(=O)NCCC(=O)N 527a_100000740010_100103153847 [1,1,0,0,0,0|2,0,0]=4 505 B8R0.28 CC(=O)NCCC(=O)[13CH3] 1458a_100000183196_200025704644 [1,1,0,0,0,0|2,0,0]=4 506 B8R0.28 CC(=O)SCCC(=O)[13CH3] 1458a_100000048949_200025704644 [1,1,0,0,0,0|2,0,0]=4 507 B8R0.28 CN(C)CCCC(=O)O 269956a_100000719178_200000210301 [1,1,0,0,0,0|2,0,0]=4 508 B8R0.28 CN([13CH3])CCCC(=O)O 269956a_100000719178_200025704644 [1,1,0,0,0,0|2,0,0]=4 509 B8R0.28 NC(=O)CNCC(=O)N 2230a_100000711301_100000747473 [1,1,0,0,0,0|2,0,0]=4 510 B8R0.28 NC(=O)CNCC(=O)O 269956a_100016091260_100000187820 [1,1,0,0,0,0|1,0,0]=3 511 B8R0.28 NC(=O)CSCC(=O)N 62a_100000747473_100000747473 [1,1,0,0,0,0|2,0,0]=4 512 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100000747473_100020667443 [1,1,0,0,0,0|1,0,1]=4 513 B8R0.28 NC(=O)CSCC(=O)[O-] 62a_100020667443_100000747473 [1,1,0,0,0,0|1,0,1]=4 514 B8R0.28 O=C(O)CNC[N+](=O)[O-] 269956a_100016091260_100000761209 [1,1,0,0,0,0|2,0,0]=4 515 B8R0.28 O=C([O-])CNCC(=O)O 269956a_100016091260_100020667443 [1,1,0,0,0,0|1,0,0]=3 516 B8R0.28 O=C([O-])CSCC(=O)[O-] 62a_100020667443_100020667443 [1,1,0,0,0,0|1,0,1]=4 517 B8R0.28 [13CH3]C(=O)CCC[N+](=O)[O-] 1458a_100016109205_200025704644 [1,1,0,0,0,0|1,0,1]=4 518 B8R0.28 [13CH3]C(=O)CCNC(=O)N 1458a_100000181464_200025704644 [1,1,0,0,0,0|2,0,0]=4 519 B8R0.28 [13CH3]C(=O)COCC(=O)N 1458a_100011219004_200025704644 [1,1,0,0,0,0|2,0,0]=4 520 B8R0.15 CCC[C@H](NC)C(=O)N 2230a_100000729256_200000210301 [1,1,0,0,0,0|1,0,1]=4 521 B8R0.15 CCC[C@H](NC)C(=O)N 34a_100000729256_200000210301 [1,1,0,0,0,0|1,0,1]=4 522 B8R0.15 CCC[C@H](NC)C(=O)O 269956a_100000750406_200000210301 [1,1,0,0,0,0|0,0,1]=3 523 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 2230a_100000729256_200025704644 [1,1,0,0,0,0|1,0,1]=4 524 B8R0.15 CCC[C@H](N[13CH3])C(=O)N 34a_100000729256_200025704644 [1,1,0,0,0,0|1,0,1]=4 525 B8R0.15 CCC[C@H](N[13CH3])C(=O)O 269956a_100000750406_200025704644 [1,1,0,0,0,0|0,0,1]=3 526 B8R0.15 CN[C@@H](CSC)C(=O)O 269956a_100011421858_200000210301 [1,1,0,0,0,0|1,0,1]=4 527 B8R0.15 CN[C@@H](C[Se]C)C(=O)O 269956a_100015254316_200000210301 [1,1,0,0,0,0|1,0,1]=4 528 B8R0.15 CN[C@H](COC)C(=O)O 269956a_100011998655_200000210301 [1,1,0,0,0,0|1,0,1]=4 529 B8R0.15 COC[C@@H](N[13CH3])C(=O)O 269956a_100011998655_200025704644 [1,1,0,0,0,0|1,0,1]=4 530 B8R0.15 CSC[C@H](N[13CH3])C(=O)O 269956a_100011421858_200025704644 [1,1,0,0,0,0|1,0,1]=4 531 B8R0.15 C[Se]C[C@H](N[13CH3])C(=O)O 269956a_100015254316_200025704644 [1,1,0,0,0,0|1,0,1]=4 532 B10R0.6 C=CCNCC(O)CC(=O)O 269956a_100011218706_100000210623 [0,1,0,0,0,1|2,0,0]=4 533 B10R0.6 CN(CCCC=O)CC(=O)O 269956a_100000746989_200011292268 [0,1,0,0,0,1|2,0,0]=4 534 B10R0.6 O=CCNCC(O)CC(=O)O 269956a_100011218706_200015260668 [0,1,0,0,0,1|1,0,0]=3 535 B10R0.18 COC(=O)CC(C)SCC=O 62a_100009817358_200015260668 [0,1,0,0,0,1|2,0,0]=4 536 B10R0.18 COC(=O)CC(C)SCC=O 62a_200015260668_100009817358 [0,1,0,0,0,1|2,0,0]=4 537 B10R0.87 CC[C@H](CC(=O)O)NCC=O 269956a_100016995926_200015260668 [0,1,0,0,0,1|2,0,0]=4 538 B10R0.87 O=CCN[C@H](CO)CC(=O)O 269956a_100009816507_200015260668 [0,1,0,0,0,1|2,0,0]=4 539 B10R0.96 CC(=O)CCN(C)CC(=O)O 269956a_100000746989_100000053229 [0,1,0,0,0,1|2,0,0]=4 540 B10R0.96 CN(CCC(=O)N)CC(=O)O 269956a_100000746989_100000744528 [0,1,0,0,0,1|2,0,0]=4 541 B10R0.122 CC(C)(CC(=O)O)NCC=O 269956a_100000755897_200015260668 [0,1,0,0,0,1|2,0,0]=4 542 B10R0.13 CC(C(=O)O)N(C)CC(=O)N 269956a_100000749554_100000187820 [0,2,0,0,0,0|2,0,0]=4 543 B10R0.13 CC(C(=O)O)N(C)CC(=O)[O-] 269956a_100000749554_100020667443 [0,2,0,0,0,0|2,0,0]=4 544 B10R0.35 COC(=O)C(C)N(C)CC=O 2230a_100000725243_200015260668 [0,2,0,0,0,0|2,0,0]=4 545 B10R0.35 COC(=O)C(C)N(C)CC=O 269982a_100000725243_200015260668 [0,2,0,0,0,0|2,0,0]=4 546 B10R0.101 CN(CC=O)[C@@H](CO)C(=O)O 269956a_100015362447_200015260668 [0,2,0,0,0,0|2,0,0]=4 547 B10R0.57 CN(CCC(=O)N)C(=O)CO 240690a_100000730477_100000210174 [0,2,0,0,0,0|2,0,0]=4 548 B10R0.57 CN(CCC(=O)N)C(=O)CO 527a_100000730477_100000210174 [0,2,0,0,0,0|2,0,0]=4 549 B10R0.57 COC(=O)C(C)CCC(=O)C 1458a_100000070787_100000034942 [0,2,0,0,0,0|1,0,0]=3 550 B10R0.57 COC(=O)C(C)NCC(=O)N 2230a_100000711301_100000211248 [0,2,0,0,0,0|2,0,0]=4 551 B10R0.57 COC(=O)C(C)OCC(=O)C 34a_100000211253_100000211248 [0,2,0,0,0,0|2,0,0]=4 552 B10R0.57 COC(=O)C(C)OCC(=O)N 34a_100011215400_100000187820 [0,2,0,0,0,0|2,0,0]=4 553 B10R0.57 COC(=O)C(C)OCC(=O)[O-] 34a_100011215400_100020667443 [0,2,0,0,0,0|2,0,0]=4 554 B10R0.57 COC(=O)C(C)SCC(=O)N 62a_100000211248_100000747473 [0,2,0,0,0,0|2,0,0]=4 555 B10R0.57 COC(=O)C(C)SCC(=O)N 62a_100000747473_100000211248 [0,2,0,0,0,0|2,0,0]=4 556 B10R0.57 COC(=O)C(C)SCC(=O)[O-] 62a_100000211248_100020667443 [0,2,0,0,0,0|2,0,0]=4 557 B10R0.57 COC(=O)C(C)SCC(=O)[O-] 62a_100020667443_100000211248 [0,2,0,0,0,0|2,0,0]=4 558 B10R0.57 COC(=O)C(O)CNC(=O)C 188690a_100000695228_100015343762 [0,2,0,0,0,0|2,0,0]=4 559 B10R0.82 C=CC(C)NCC(C)C(=O)O 269956a_100000749485_100011215867 [0,2,0,0,0,0|2,0,0]=4 560 B10R0.82 C=CC(C)NCC(F)C(=O)O 269956a_100000084737_100011215867 [0,2,0,0,0,0|2,0,0]=4 561 B10R0.82 C=CC(O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000730141 [0,2,0,0,0,0|2,0,0]=4 562 B10R0.82 CCC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747405 [0,2,0,0,0,0|2,0,0]=4 563 B10R0.82 CNC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000183359 [0,2,0,0,0,0|2,0,0]=4 564 B10R0.82 COC(=O)CN[C@@H](C)C(=O)O 269956a_100000743915_100000747449 [0,2,0,0,0,0|2,0,0]=4 565 B10R0.84 C=C[C@H](NCC(=O)N)C(=O)O 269956a_100016992060_100000187820 [0,2,0,0,0,0|2,0,0]=4 566 B10R0.84 C=C[C@H](NCC(=O)[O-])C(=O)O 269956a_100016992060_100020667443 [0,2,0,0,0,0|2,0,0]=4 567 B10R0.84 CC(=CCC(N[13CH3])C(=O)O)C 269956a_100102631519_200025704644 [0,2,0,0,0,0|1,0,1]=4 568 B10R0.84 CC[C@@H](NCC(=O)N)C(=O)O 269956a_100000747097_100000187820 [0,2,0,0,0,0|2,0,0]=4 569 B10R0.84 CC[C@@H](NCC(=O)[O-])C(=O)O 269956a_100000747097_100020667443 [0,2,0,0,0,0|2,0,0]=4 570 B10R0.84 CNC(CC=C(C)C)C(=O)O 269956a_100102631519_200000210301 [0,2,0,0,0,0|1,0,1]=4 571 B10R0.84 CNC(CC[S+](C)C)C(=O)O 269956a_100000210779_200000210301 [0,2,0,0,0,0|2,0,0]=4 572 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200000210301 [0,2,0,0,0,0|1,0,0]=3 573 B10R0.84 CN[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200000210301 [0,2,0,0,0,0|1,0,0]=3 574 B10R0.84 CN[C@@H](CCS(=O)C)C(=O)O 269956a_100015235763_200000210301 [0,2,0,0,0,0|1,0,0]=3 575 B10R0.84 CS(=O)CC[C@H](N[13CH3])C(=O)O 269956a_100015235763_200025704644 [0,2,0,0,0,0|1,0,0]=3 576 B10R0.84 C[S+](C)CCC(N[13CH3])C(=O)O 269956a_100000210779_200025704644 [0,2,0,0,0,0|2,0,0]=4 577 B10R0.84 NC(=O)CNC(CO)C(=O)O 269956a_100000187304_100000187820 [0,2,0,0,0,0|2,0,0]=4 578 B10R0.84 O=C([O-])CNC(CO)C(=O)O 269956a_100000187304_100020667443 [0,2,0,0,0,0|2,0,0]=4 579 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 2230a_200000143477_200025704644 [0,2,0,0,0,0|1,0,0]=3 580 B10R0.84 [13CH3]N[C@@H](CCC(=O)N)C(=O)N 34a_200000143477_200025704644 [0,2,0,0,0,0|1,0,0]=3 581 B10R0.93 CC(=O)C(C)N[C@@H](C)C(=O)O 269956a_100000743915_100009814033 [0,2,0,0,0,0|2,0,0]=4 582 B10R0.19 CCOC(=O)C(C)SCC=O 62a_100011216346_200015260668 [0,2,0,0,0,0|2,0,0]=4 583 B10R0.19 CCOC(=O)C(C)SCC=O 62a_200015260668_100011216346 [0,2,0,0,0,0|2,0,0]=4 584 B10R0.19 CCOC(=O)C(F)SCC=O 62a_100000760018_200015260668 [0,2,0,0,0,0|2,0,0]=4 585 B10R0.19 CCOC(=O)C(F)SCC=O 62a_200015260668_100000760018 [0,2,0,0,0,0|2,0,0]=4 586 B10R0.19 CCOC(=O)[C@H](C)OCC=O 7a_100000751109_200015260668 [0,2,0,0,0,0|2,0,0]=4 587 B10R0.83 C#CCOC[C@@H](N)C(=O)OC 34a_100000003586_100000184674 [0,2,0,0,0,0|1,0,1]=4 588 B10R0.83 C=C(CSCC=O)C(=O)OC 62a_100009813391_200015260668 [0,2,0,0,0,0|1,0,1]=4 589 B10R0.83 C=C(CSCC=O)C(=O)OC 62a_200015260668_100009813391 [0,2,0,0,0,0|1,0,1]=4 590 B10R0.83 C=CCCNC(C)C(=O)OC 2230a_100015191253_100000211248 [0,2,0,0,0,0|2,0,0]=4 591 B10R0.83 C=CCCOC(C)C(=O)OC 34a_100011205117_100000211248 [0,2,0,0,0,0|2,0,0]=4 592 B10R0.83 C=CCCOC(C)C(=O)OC 34a_100011215400_100000754431 [0,2,0,0,0,0|2,0,0]=4 593 B10R0.83 C=CCCSC(C)C(=O)OC 62a_100000211248_100000754431 [0,2,0,0,0,0|2,0,0]=4 594 B10R0.83 C=CCCSC(C)C(=O)OC 62a_100000754431_100000211248 [0,2,0,0,0,0|2,0,0]=4 595 B10R0.83 C=CCOCC(C)C(=O)OC 34a_100000749362_100015514636 [0,2,0,0,0,0|2,0,0]=4 596 B10R0.83 C=CCOCC(C)C(=O)OC 34a_200000210373_100000698445 [0,2,0,0,0,0|2,0,0]=4 597 B10R0.83 C=CCOCC(C)C(=O)OC 7a_100000749362_100015514636 [0,2,0,0,0,0|2,0,0]=4 598 B10R0.83 C=CCOCC(F)C(=O)OC 34a_200009849844_100015514636 [0,2,0,0,0,0|2,0,0]=4 599 B10R0.83 C=CCOCC(N)C(=O)NN 34a_100016989258_100015514636 [0,2,0,0,0,0|2,0,0]=4 600 B10R0.83 C=CCOC[C@@H](N)C(=O)OC 34a_100000003586_100015514636 [0,2,0,0,0,0|1,0,0]=3 601 B10R0.83 C=CCSCC(C)C(=O)OC 62a_100000210623_100000698445 [0,2,0,0,0,0|2,0,0]=4 602 B10R0.83 C=CCSCC(C)C(=O)OC 62a_100000698445_100000210623 [0,2,0,0,0,0|2,0,0]=4 603 B10R0.83 CCCOC[C@@H](N)C(=O)OC 34a_100000003586_100000210303 [0,2,0,0,0,0|1,0,1]=4 604 B10R0.83 CNC(=O)C(C)CNCC=O 2230a_100015187722_200015260668 [0,2,0,0,0,0|2,0,0]=4 605 B10R0.83 CNC(=O)C(C)CNCC=O 34a_100015187722_200009817547 [0,2,0,0,0,0|2,0,0]=4 606 B10R0.83 COC(=O)C(=O)CSCC=O 62a_100011610305_200015260668 [0,2,0,0,0,0|1,0,1]=4 607 B10R0.83 COC(=O)C(=O)CSCC=O 62a_200015260668_100011610305 [0,2,0,0,0,0|1,0,1]=4 608 B10R0.83 COC(=O)C(C)COCC=O 34a_100000749362_200009817547 [0,2,0,0,0,0|1,0,0]=3 609 B10R0.83 COC(=O)C(C)COCC=O 7a_100000749362_200015260668 [0,2,0,0,0,0|1,0,0]=3 610 B10R0.83 COC(=O)C(C)CSCC=O 62a_100000698445_200015260668 [0,2,0,0,0,0|1,0,0]=3 611 B10R0.83 COC(=O)C(C)CSCC=O 62a_200015260668_100000698445 [0,2,0,0,0,0|1,0,0]=3 612 B10R0.83 COC(=O)C(F)COCC=O 34a_200009849844_200009817547 [0,2,0,0,0,0|1,0,0]=3 613 B10R0.83 COC(=O)[C@H](N)COCC=O 34a_100000003586_200009817547 [0,2,0,0,0,0|0,0,0]=2 614 B10R0.83 COC(=O)[C@H](N)COCCF 34a_100000003586_100011217306 [0,2,0,0,0,0|1,0,1]=4 615 B10R0.83 COC(=O)[C@H](N)COCCO 34a_100000003586_100000211926 [0,2,0,0,0,0|0,0,2]=4 616 B10R0.83 COC(=O)[C@H](N)COCSC 34a_100000003586_100011218213 [0,2,0,0,0,0|2,0,0]=4 617 B10R0.83 NNC(=O)C(N)COCC=O 34a_100016989258_200009817547 [0,2,0,0,0,0|1,0,0]=3 618 B10R0.85 C=CCOC(CN)C(=O)OC 34a_100000695228_100015514636 [0,2,0,0,0,0|2,0,0]=4 619 B10R0.85 CCC(OCC=O)C(=O)OC 34a_100000695916_200009817547 [0,2,0,0,0,0|2,0,0]=4 620 B10R0.85 CCC(OCC=O)C(=O)OC 7a_100000695916_200015260668 [0,2,0,0,0,0|2,0,0]=4 621 B10R0.85 CCC(SCC=O)C(=O)OC 62a_100000235869_200015260668 [0,2,0,0,0,0|2,0,0]=4 622 B10R0.85 CCC(SCC=O)C(=O)OC 62a_200015260668_100000235869 [0,2,0,0,0,0|2,0,0]=4 623 B10R0.85 CCCCC(NC)C(=O)OC 2230a_106832991635_100000750740 [0,2,0,0,0,0|1,0,1]=4 624 B10R0.85 CCCCC(NC)C(=O)OC 34a_100102657272_100000750740 [0,2,0,0,0,0|1,0,1]=4 625 B10R0.85 CCCCC(NC)C(=O)OC 7a_106832991635_100000750740 [0,2,0,0,0,0|1,0,1]=4 626 B10R0.85 COC(=O)C(C=O)SCC=O 62a_100000046368_200015260668 [0,2,0,0,0,0|2,0,0]=4 627 B10R0.85 COC(=O)C(C=O)SCC=O 62a_200015260668_100000046368 [0,2,0,0,0,0|2,0,0]=4 628 B10R0.85 COC(=O)C(CN)OCC=O 34a_100000695228_200009817547 [0,2,0,0,0,0|1,0,0]=3 629 B10R0.85 COC(=O)C(CO)SCC=O 62a_100012276630_200015260668 [0,2,0,0,0,0|2,0,0]=4 630 B10R0.85 COC(=O)C(CO)SCC=O 62a_200015260668_100012276630 [0,2,0,0,0,0|2,0,0]=4 631 B10R0.85 COC(=O)C(OC)OCC=O 34a_100000036821_200009817547 [0,2,0,0,0,0|2,0,0]=4 632 B10R0.85 COC(=O)C(OC)SCC=O 62a_100000101307_200015260668 [0,2,0,0,0,0|2,0,0]=4 633 B10R0.85 COC(=O)C(OC)SCC=O 62a_200015260668_100000101307 [0,2,0,0,0,0|2,0,0]=4 634 B10R0.124 COC(=O)C(C)(C)OCC=O 34a_100011217581_200009817547 [0,2,0,0,0,0|2,0,0]=4 635 B10R0.124 COC(=O)C(C)(C)OCC=O 7a_100011217581_200015260668 [0,2,0,0,0,0|2,0,0]=4 636 B10R0.124 COC(=O)C(C)(C)SCC=O 62a_100000689032_200015260668 [0,2,0,0,0,0|2,0,0]=4 637 B10R0.124 COC(=O)C(C)(C)SCC=O 62a_200015260668_100000689032 [0,2,0,0,0,0|2,0,0]=4 638 B10R0.124 COC(=O)C(C)(F)SCC=O 62a_200009867631_200015260668 [0,2,0,0,0,0|2,0,0]=4 639 B10R0.124 COC(=O)C(C)(F)SCC=O 62a_200015260668_200009867631 [0,2,0,0,0,0|2,0,0]=4 640 B10R0.124 COC(=O)C(F)(F)SCC=O 62a_100000211177_200015260668 [0,2,0,0,0,0|2,0,0]=4 641 B10R0.124 COC(=O)C(F)(F)SCC=O 62a_200015260668_100000211177 [0,2,0,0,0,0|2,0,0]=4 642 B10R0.17 CC(C)[C@@H](NCC=O)C(=O)O 269956a_100000745019_200015260668 [0,2,0,0,0,0|2,0,0]=4 643 B10R0.17 CC(O)C(NCC=O)C(=O)O 269956a_100000185852_200015260668 [0,2,0,0,0,0|2,0,0]=4 644 B10R0.17 NC(=O)C(NCC=O)C(=O)N 2230a_100000025885_200015260668 [0,2,0,0,0,0|2,0,0]=4 645 B10R0.86 C=CCCNC(CO)C(=O)O 269956a_100000187304_100000754431 [0,2,0,0,0,0|2,0,0]=4 646 B10R0.86 C=CCCN[C@@H](C=C)C(=O)O 269956a_100016992060_100000754431 [0,2,0,0,0,0|2,0,0]=4 647 B10R0.86 C=CCCN[C@H](CC)C(=O)O 269956a_100000747097_100000754431 [0,2,0,0,0,0|2,0,0]=4 648 B10R0.88 CCC[C@H](NCC=O)C(=O)O 269956a_100000750406_200015260668 [0,2,0,0,0,0|2,0,0]=4 649 B10R0.88 CCN[C@@H](CCSC)C(=O)O 269956a_100000743919_100000210202 [0,2,0,0,0,0|2,0,0]=4 650 B10R0.88 CCN[C@@H](CC[Se]C)C(=O)O 269956a_100020619752_100000210202 [0,2,0,0,0,0|2,0,0]=4 651 B10R0.88 COC[C@@H](NCC=O)C(=O)O 269956a_100011998655_200015260668 [0,2,0,0,0,0|2,0,0]=4 652 B10R0.88 CSCC[C@H](NCF)C(=O)O 269956a_100000743919_100015361967 [0,2,0,0,0,0|2,0,0]=4 653 B10R0.88 CSC[C@H](NCC=O)C(=O)O 269956a_100011421858_200015260668 [0,2,0,0,0,0|2,0,0]=4 654 B10R0.88 C[Se]CC[C@H](NCF)C(=O)O 269956a_100020619752_100015361967 [0,2,0,0,0,0|2,0,0]=4 655 B10R0.88 C[Se]C[C@H](NCC=O)C(=O)O 269956a_100015254316_200015260668 [0,2,0,0,0,0|2,0,0]=4 656 B10R0.133 CCC(C)(NCC=O)C(=O)O 269956a_100025756313_200015260668 [0,2,0,0,0,0|2,0,0]=4 657 B10R0.72 C[C@H](NC(C=O)C=O)C(=O)O 269956a_100000743915_100011218033 [0,2,0,0,0,0|2,0,0]=4 658 B10R0.42 C=CCNCC(C)(C)C(=O)O 269956a_100000693527_100000210623 [0,2,0,0,0,0|2,0,0]=4 659 B10R0.42 C=CCNCC(F)(F)C(=O)O 269956a_100000734215_100000210623 [0,2,0,0,0,0|2,0,0]=4 660 B10R0.42 CC(C)(CNCC=O)C(=O)N 2230a_100000740840_200015260668 [0,2,0,0,0,0|2,0,0]=4 661 B10R0.42 CC(C)(CNCC=O)C(=O)N 34a_100000740840_200009817547 [0,2,0,0,0,0|2,0,0]=4 662 B10R0.42 CC(C)(CNCC=O)C(=O)O 269956a_100000693527_200015260668 [0,2,0,0,0,0|1,0,0]=3 663 B10R0.42 CC(C)(CSCC=O)C(=O)N 62a_200009895572_200015260668 [0,2,0,0,0,0|2,0,0]=4 664 B10R0.42 CC(C)(CSCC=O)C(=O)N 62a_200015260668_200009895572 [0,2,0,0,0,0|2,0,0]=4 665 B10R0.42 CC(C)(ONCC=O)C(=O)O 269956a_100016989451_200015260668 [0,2,0,0,0,0|2,0,0]=4 666 B10R0.42 O=CCNCC(F)(F)C(=O)O 269956a_100000734215_200015260668 [0,2,0,0,0,0|1,0,0]=3 667 B10R0.75 C/C=C/CNCC(C)C(=O)O 269956a_100000749485_100102629194 [0,2,0,0,0,0|2,0,0]=4 668 B10R0.75 C/C=C/CNCC(F)C(=O)O 269956a_100000084737_100102629194 [0,2,0,0,0,0|2,0,0]=4 669 B10R0.75 C/C=C/COC[C@H](N)C(=O)N 34a_100000729942_100102629194 [0,2,0,0,0,0|2,0,0]=4 670 B10R0.75 C=CCCCN[C@@H](C)C(=O)O 269956a_100000743915_100011713584 [0,2,0,0,0,0|2,0,0]=4 671 B10R0.75 C=CCCNCC(C)C(=O)O 269956a_100000749485_100000754431 [0,2,0,0,0,0|2,0,0]=4 672 B10R0.75 C=CCCNCC(F)C(=O)O 269956a_100000084737_100000754431 [0,2,0,0,0,0|2,0,0]=4 673 B10R0.75 C=CCCOC[C@H](N)C(=O)N 34a_100000729942_100000754431 [0,2,0,0,0,0|2,0,0]=4 674 B10R0.75 C=COCCN[C@@H](C)C(=O)O 269956a_100000743915_100000039644 [0,2,0,0,0,0|2,0,0]=4 675 B10R0.75 CC(=O)C(C)SCCCC=O 62a_100009814033_200011292268 [0,2,0,0,0,0|2,0,0]=4 676 B10R0.75 CC(=O)C(C)SCCCC=O 62a_200011292268_100009814033 [0,2,0,0,0,0|2,0,0]=4 677 B10R0.75 CC(SCCCC=O)C(=O)N 62a_100000702099_200011292268 [0,2,0,0,0,0|2,0,0]=4 678 B10R0.75 CC(SCCCC=O)C(=O)N 62a_200011292268_100000702099 [0,2,0,0,0,0|2,0,0]=4 679 B10R0.75 CC=CCOC[C@H](N)C(=O)N 34a_100000729942_100000070051 [0,2,0,0,0,0|2,0,0]=4 680 B10R0.75 C[C@@H](NCCCC=O)C(=O)N 2230a_100000119354_200011292268 [0,2,0,0,0,0|2,0,0]=4 681 B10R0.75 C[C@@H](OCCCC=O)C(=O)N 7a_100000731257_200011292268 [0,2,0,0,0,0|2,0,0]=4 682 B10R0.75 C[C@H](NCCCC=O)C(=O)O 269956a_100000743915_200011292268 [0,2,0,0,0,0|1,0,0]=3 683 B10R0.75 C[C@H](OCCCC=O)C(=O)[O-] 7a_217856618621_200011292268 [0,2,0,0,0,0|1,0,1]=4 684 B10R0.75 NC(=O)C(F)SCCCC=O 62a_100009813875_200011292268 [0,2,0,0,0,0|2,0,0]=4 685 B10R0.75 NC(=O)C(F)SCCCC=O 62a_200011292268_100009813875 [0,2,0,0,0,0|2,0,0]=4 686 B10R0.75 O=CCCCSC(F)C(=O)[O-] 62a_100020610796_200011292268 [0,2,0,0,0,0|1,0,1]=4 687 B10R0.75 O=CCCCSC(F)C(=O)[O-] 62a_200011292268_100020610796 [0,2,0,0,0,0|1,0,1]=4 688 B10R0.98 C=C(C)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000730704 [0,2,0,0,0,0|2,0,0]=4 689 B10R0.98 C=C(C)CNCC(C)C(=O)O 269956a_100000749485_100000748629 [0,2,0,0,0,0|2,0,0]=4 690 B10R0.98 C=C(C)CNCC(F)C(=O)O 269956a_100000084737_100000748629 [0,2,0,0,0,0|2,0,0]=4 691 B10R0.98 C=C(C)COC[C@H](N)C(=O)N 34a_100000729942_100000748629 [0,2,0,0,0,0|2,0,0]=4 692 B10R0.98 C=C(F)CNCC(C)C(=O)O 269956a_100000749485_100000042424 [0,2,0,0,0,0|2,0,0]=4 693 B10R0.98 C=C(F)CNCC(F)C(=O)O 269956a_100000084737_100000042424 [0,2,0,0,0,0|2,0,0]=4 694 B10R0.98 C=C(F)COC[C@H](N)C(=O)N 34a_100000729942_100009893438 [0,2,0,0,0,0|2,0,0]=4 695 B10R0.98 CC(=O)C(C)COCC(=O)N 34a_100000032740_100000187820 [0,2,0,0,0,0|2,0,0]=4 696 B10R0.98 CC(=O)C(C)COCC(=O)N 7a_100000032740_100000187820 [0,2,0,0,0,0|2,0,0]=4 697 B10R0.98 CC(=O)C(C)COCC(=O)[O-] 34a_100000032740_100020667443 [0,2,0,0,0,0|2,0,0]=4 698 B10R0.98 CC(=O)C(C)OCCC(=O)N 34a_100000212229_100000731001 [0,2,0,0,0,0|2,0,0]=4 699 B10R0.98 CC(=O)C(C)OCCC(=O)N 7a_100000757172_100000179758 [0,2,0,0,0,0|2,0,0]=4 700 B10R0.98 CC(=O)C(C)SCCC(=O)N 62a_100000744528_100009814033 [0,2,0,0,0,0|2,0,0]=4 701 B10R0.98 CC(=O)C(C)SCCC(=O)N 62a_100009814033_100000744528 [0,2,0,0,0,0|2,0,0]=4 702 B10R0.98 CC(=O)CCN[C@@H](C)C(=O)O 269956a_100000743915_100000053229 [0,2,0,0,0,0|1,0,0]=3 703 B10R0.98 CC(=O)CCOC(C)C(=O)C 7a_100000759926_100000179758 [0,2,0,0,0,0|2,0,0]=4 704 B10R0.98 CC(=O)CCOC(C)C(=O)N 34a_100000759926_100000702099 [0,2,0,0,0,0|2,0,0]=4 705 B10R0.98 CC(=O)CCOC(C)C(=O)N 7a_100000759926_100000702099 [0,2,0,0,0,0|2,0,0]=4 706 B10R0.98 CC(=O)CCOC(F)C(=O)N 34a_100000759926_100009813875 [0,2,0,0,0,0|2,0,0]=4 707 B10R0.98 CC(=O)CCOC(F)C(=O)N 7a_100000759926_100009813875 [0,2,0,0,0,0|2,0,0]=4 708 B10R0.98 CC(=O)CCOC(F)C(=O)[O-] 34a_100000759926_100020610796 [0,2,0,0,0,0|1,0,1]=4 709 B10R0.98 CC(=O)CCO[C@@H](C)C(=O)[O-] 7a_217856618621_100000053229 [0,2,0,0,0,0|1,0,1]=4 710 B10R0.98 CC(=O)CCO[C@H](C)C(=O)N 7a_100000731257_100000053229 [0,2,0,0,0,0|2,0,0]=4 711 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100000053229_100009814033 [0,2,0,0,0,0|2,0,0]=4 712 B10R0.98 CC(=O)CCSC(C)C(=O)C 62a_100009814033_100000053229 [0,2,0,0,0,0|2,0,0]=4 713 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000053229_100000702099 [0,2,0,0,0,0|2,0,0]=4 714 B10R0.98 CC(=O)CCSC(C)C(=O)N 62a_100000702099_100000053229 [0,2,0,0,0,0|2,0,0]=4 715 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100000053229_100009813875 [0,2,0,0,0,0|2,0,0]=4 716 B10R0.98 CC(=O)CCSC(F)C(=O)N 62a_100009813875_100000053229 [0,2,0,0,0,0|2,0,0]=4 717 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100000053229_100020610796 [0,2,0,0,0,0|1,0,1]=4 718 B10R0.98 CC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000053229 [0,2,0,0,0,0|1,0,1]=4 719 B10R0.98 CC(=O)OCN[C@@H](C)C(=O)O 269956a_100000743915_100000076356 [0,2,0,0,0,0|2,0,0]=4 720 B10R0.98 CC(CNCC(=O)N)C(=O)O 269956a_100000749485_100000187820 [0,2,0,0,0,0|1,0,0]=3 721 B10R0.98 CC(CNCC(=O)[O-])C(=O)O 269956a_100000749485_100020667443 [0,2,0,0,0,0|1,0,0]=3 722 B10R0.98 CC(CNC[N+](=O)[O-])C(=O)O 269956a_100000749485_100000761209 [0,2,0,0,0,0|2,0,0]=4 723 B10R0.98 CC(OCCC(=O)N)C(=O)N 34a_100000757172_100000702099 [0,2,0,0,0,0|2,0,0]=4 724 B10R0.98 CC(OCCC(=O)N)C(=O)N 7a_100000757172_100000702099 [0,2,0,0,0,0|2,0,0]=4 725 B10R0.98 CC(SCCC(=O)N)C(=O)N 62a_100000702099_100000744528 [0,2,0,0,0,0|2,0,0]=4 726 B10R0.98 CC(SCCC(=O)N)C(=O)N 62a_100000744528_100000702099 [0,2,0,0,0,0|2,0,0]=4 727 B10R0.98 C[C@@H](NCCC(=O)N)C(=O)N 2230a_100000119354_100000744528 [0,2,0,0,0,0|2,0,0]=4 728 B10R0.98 C[C@@H](NCCC(=O)N)C(=O)N 34a_100000119354_100000731001 [0,2,0,0,0,0|2,0,0]=4 729 B10R0.98 C[C@@H](OCCC(=O)N)C(=O)N 34a_100000731257_100000731001 [0,2,0,0,0,0|2,0,0]=4 730 B10R0.98 C[C@@H](OCCC(=O)N)C(=O)N 7a_100000731257_100000744528 [0,2,0,0,0,0|2,0,0]=4 731 B10R0.98 C[C@H](NCCC(=O)N)C(=O)O 269956a_100000743915_100000744528 [0,2,0,0,0,0|1,0,0]=3 732 B10R0.98 C[C@H](OCCC(=O)N)C(=O)[O-] 7a_217856618621_100000744528 [0,2,0,0,0,0|1,0,1]=4 733 B10R0.98 NC(=O)CCOC(F)C(=O)N 34a_100000757172_100009813875 [0,2,0,0,0,0|2,0,0]=4 734 B10R0.98 NC(=O)CCOC(F)C(=O)N 7a_100000757172_100009813875 [0,2,0,0,0,0|2,0,0]=4 735 B10R0.98 NC(=O)CCOC(F)C(=O)[O-] 34a_100000757172_100020610796 [0,2,0,0,0,0|1,0,1]=4 736 B10R0.98 NC(=O)CCSC(F)C(=O)N 62a_100000744528_100009813875 [0,2,0,0,0,0|2,0,0]=4 737 B10R0.98 NC(=O)CCSC(F)C(=O)N 62a_100009813875_100000744528 [0,2,0,0,0,0|2,0,0]=4 738 B10R0.98 NC(=O)CCSC(F)C(=O)[O-] 62a_100000744528_100020610796 [0,2,0,0,0,0|1,0,1]=4 739 B10R0.98 NC(=O)CCSC(F)C(=O)[O-] 62a_100020610796_100000744528 [0,2,0,0,0,0|1,0,1]=4 740 B10R0.98 NC(=O)CNCC(F)C(=O)O 269956a_100000084737_100000187820 [0,2,0,0,0,0|1,0,0]=3 741 B10R0.98 NC(=O)COC[C@H](N)C(=O)N 34a_100000729942_100000187820 [0,2,0,0,0,0|1,0,0]=3 742 B10R0.98 NC(=O)[C@@H](N)COCC(=O)[O-] 34a_100000729942_100020667443 [0,2,0,0,0,0|1,0,0]=3 743 B10R0.98 NC(=O)[C@@H](N)COC[N+](=O)[O-] 34a_100000729942_100000761209 [0,2,0,0,0,0|2,0,0]=4 744 B10R0.98 O=C(O)C(F)CNC[N+](=O)[O-] 269956a_100000084737_100000761209 [0,2,0,0,0,0|2,0,0]=4 745 B10R0.98 O=C([O-])CNCC(F)C(=O)O 269956a_100000084737_100020667443 [0,2,0,0,0,0|1,0,0]=3 746 B8R1.31 CC(=O)C1CCC1=O 1458a_100000070787_100009892977 [1,0,0,1,0,0|1,0,0]=3 747 B8R1.31 CN1CCC1C(=O)O 269956a_100000021838_200000210301 [1,0,0,1,0,0|2,0,0]=4 748 B8R1.31 [13CH3]N1CCC1C(=O)O 269956a_100000021838_200025704644 [1,0,0,1,0,0|2,0,0]=4 749 B8R1.23 CC(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200000210301 [1,0,0,1,0,0|1,0,0]=3 750 B8R1.23 [13CH3]C(=O)[C@@H]1CC(=O)N1 1458a_100016090685_200025704644 [1,0,0,1,0,0|1,0,0]=3 751 B10R1.16 O=CCSC1COC(=O)O1 62a_200015260668_100000032252 [0,0,0,1,0,1|2,0,0]=4 752 B10R1.54 CC(=O)CC1CCC(=O)N1 1458a_100000026770_200000210301 [0,0,0,1,0,1|1,0,0]=3 753 B10R1.54 CC(=O)C[C@@H]1CCC(=O)N1 1458a_100000070787_100015189358 [0,0,0,1,0,1|1,0,0]=3 754 B10R1.54 CC(=O)C[C@H]1COC(=O)N1 1458a_100000070787_100015307671 [0,0,0,1,0,1|2,0,0]=4 755 B10R1.54 [13CH3]C(=O)CC1CCC(=O)N1 1458a_100000026770_200025704644 [0,0,0,1,0,1|1,0,0]=3 756 B10R1.86 O=CCN1CCC1C(=O)O 269956a_100000021838_200015260668 [0,1,0,1,0,0|2,0,0]=4 757 B10R1.13 CC(=O)C1=NNC(=O)CC1 1458a_100000183032_200000210301 [0,1,0,1,0,0|1,0,1]=4 758 B10R1.13 CC(=O)C1CCC(=O)NC1 1458a_100000740907_200000210301 [0,1,0,1,0,0|1,0,0]=3 759 B10R1.13 [13CH3]C(=O)C1=NNC(=O)CC1 1458a_100000183032_200025704644 [0,1,0,1,0,0|1,0,1]=4 760 B10R1.13 [13CH3]C(=O)C1CCC(=O)NC1 1458a_100000740907_200025704644 [0,1,0,1,0,0|1,0,0]=3 761 B10R1.117 CC(=O)CCC1CCC1=O 1458a_100000070787_200016118888 [0,1,0,1,0,0|2,0,0]=4 762 B10R1.14 CCC(=O)C1CCC(=O)N1 1458a_100000210400_100000210202 [0,1,0,1,0,0|1,0,0]=3 763 B10R1.14 CCC(=O)C1CNC(=O)N1 1458a_100000033324_100000210202 [0,1,0,1,0,0|2,0,0]=4 764 B10R1.14 CCC(=O)[C@@H]1CCC(=O)O1 1458a_100009814974_100000210202 [0,1,0,1,0,0|2,0,0]=4 765 B10R1.14 CCC(=O)[C@@H]1CSC(=O)N1 1458a_100000735014_100000210202 [0,1,0,1,0,0|2,0,0]=4 766 B10R1.14 CNC(=O)C1CCC(=O)N1 240690a_100102657272_100000210400 [0,1,0,1,0,0|1,0,0]=3 767 B10R1.14 CNC(=O)C1CNC(=O)N1 11a_106832991635_100000033324 [0,1,0,1,0,0|2,0,0]=4 768 B10R1.14 CNC(=O)C1CNC(=O)N1 240690a_100102657272_100000033324 [0,1,0,1,0,0|2,0,0]=4 769 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 11a_106832991635_100009814974 [0,1,0,1,0,0|2,0,0]=4 770 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 1626a_100102657272_100009814974 [0,1,0,1,0,0|2,0,0]=4 771 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 240690a_100102657272_100009814974 [0,1,0,1,0,0|2,0,0]=4 772 B10R1.14 CNC(=O)[C@@H]1CCC(=O)O1 527a_100102657272_100009814974 [0,1,0,1,0,0|2,0,0]=4 773 B10R1.14 CNC(=O)[C@@H]1CSC(=O)N1 240690a_100102657272_100000735014 [0,1,0,1,0,0|2,0,0]=4 774 B10R1.14 O=C1CCC(N1)C(=O)CF 1458a_100000210400_100015361967 [0,1,0,1,0,0|1,0,0]=3 775 B10R1.14 O=C1CC[C@H](O1)C(=O)CF 1458a_100009814974_100015361967 [0,1,0,1,0,0|2,0,0]=4 776 B10R1.14 O=C1NCC(N1)C(=O)CF 1458a_100000033324_100015361967 [0,1,0,1,0,0|2,0,0]=4 777 B10R1.14 O=C1N[C@@H](CS1)C(=O)CF 1458a_100000735014_100015361967 [0,1,0,1,0,0|2,0,0]=4 778 B10R1.29 O=CCN[C@@H]1CONC1=O 2230a_100000765999_200015260668 [0,1,0,1,0,0|2,0,0]=4 779 B10R1.29 O=CCN[C@@H]1CONC1=O 34a_100000765999_200009817547 [0,1,0,1,0,0|2,0,0]=4 780 B10R1.29 O=CCSC1CCOC1=O 62a_100000211211_200015260668 [0,1,0,1,0,0|2,0,0]=4 781 B10R1.29 O=CCSC1CCOC1=O 62a_200015260668_100000211211 [0,1,0,1,0,0|2,0,0]=4 782 B10R1.99 COC(=O)C1CN1CC=O 2230a_200009830135_200015260668 [0,1,0,1,0,0|2,0,0]=4 783 B10R1.25 CNC1CCC(=O)NC1=O 2230a_100000691121_200000210301 [0,1,0,1,0,0|1,0,0]=3 784 B10R1.25 CNC1CCC(=O)NC1=O 2230a_106832991635_100000694648 [0,1,0,1,0,0|1,0,0]=3 785 B10R1.25 CNC1CCC(=O)NC1=O 34a_100000691121_200000210301 [0,1,0,1,0,0|1,0,0]=3 786 B10R1.25 CNC1CCC(=O)NC1=O 7a_106832991635_100000694648 [0,1,0,1,0,0|1,0,0]=3 787 B10R1.25 CSC1CCC(=O)NC1=O 62a_100000694648_200000210301 [0,1,0,1,0,0|2,0,0]=4 788 B10R1.25 CSC1CCC(=O)NC1=O 62a_200000210301_100000694648 [0,1,0,1,0,0|2,0,0]=4 789 B10R1.25 [13CH3]NC1CCC(=O)NC1=O 2230a_100000691121_200025704644 [0,1,0,1,0,0|1,0,0]=3 790 B10R1.25 [13CH3]NC1CCC(=O)NC1=O 34a_100000691121_200025704644 [0,1,0,1,0,0|1,0,0]=3 791 B10R1.25 [13CH3]SC1CCC(=O)NC1=O 62a_100000694648_200025704644 [0,1,0,1,0,0|2,0,0]=4 792 B10R1.25 [13CH3]SC1CCC(=O)NC1=O 62a_200025704644_100000694648 [0,1,0,1,0,0|2,0,0]=4 793 B10R1.194 CC(=O)[C@H]1CCC(=O)N1C 1458a_100010979499_200000210301 [0,1,0,1,0,0|1,0,0]=3 794 B10R1.194 CN1C(=O)CC[C@@H]1C(=O)[13CH3] 1458a_100010979499_200025704644 [0,1,0,1,0,0|1,0,0]=3 795 B10R1.219 CNC(C(=O)O)C1CCC1 269956a_100000765838_200000210301 [0,1,0,1,0,0|1,0,1]=4 796 B10R1.219 [13CH3]NC(C(=O)O)C1CCC1 269956a_100000765838_200025704644 [0,1,0,1,0,0|1,0,1]=4 797 B10R1.437 O=CCNC1(CC1)C(=O)O 269956a_100000746478_200015260668 [0,1,0,1,0,0|2,0,0]=4 798 B10R1.477 CNC1(CCCC1)C(=O)O 269956a_100000739329_200000210301 [0,1,0,1,0,0|1,0,1]=4 799 B10R1.477 [13CH3]NC1(CCCC1)C(=O)O 269956a_100000739329_200025704644 [0,1,0,1,0,0|1,0,1]=4 800 B10R1.113 CC(=O)C1CCNC(=O)C1 1458a_100000132800_200000210301 [0,1,0,1,0,0|2,0,0]=4 801 B10R1.113 CC(=O)C1CSCC(=O)N1 1458a_100000045068_200000210301 [0,1,0,1,0,0|1,0,0]=3 802 B10R1.113 CC(=O)[C@@H]1CCN=C(N1)C 1458a_100015271614_200000210301 [0,1,0,1,0,0|2,0,0]=4 803 B10R1.113 CC(=O)[C@H]1CCCC(=O)N1 1458a_100000705292_200000210301 [0,1,0,1,0,0|1,0,0]=3 804 B10R1.113 CC1=NCC[C@H](N1)C(=O)[13CH3] 1458a_100015271614_200025704644 [0,1,0,1,0,0|2,0,0]=4 805 B10R1.113 [13CH3]C(=O)C1CCNC(=O)C1 1458a_100000132800_200025704644 [0,1,0,1,0,0|2,0,0]=4 806 B10R1.113 [13CH3]C(=O)C1CSCC(=O)N1 1458a_100000045068_200025704644 [0,1,0,1,0,0|1,0,0]=3 807 B10R1.113 [13CH3]C(=O)[C@H]1CCCC(=O)N1 1458a_100000705292_200025704644 [0,1,0,1,0,0|1,0,0]=3 808 B10R1.93 NC(=O)C1CN(C1)CC=O 34a_100025753142_200009817547 [0,1,0,1,0,0|2,0,0]=4