0 B15R0.164 CCCCCCCCCCCCCC(=O)C 1458a_100000070787_100000210684 [1,0,0,0,0,0|1,0,2]=4 1 B15R0.164 CCCCCCCCCCCCCC(=O)C 1458a_100000756256_200000210301 [1,0,0,0,0,0|1,0,2]=4 2 B15R0.164 CCCCCCCCCCCCCC(=O)[13CH3] 1458a_100000756256_200025704644 [1,0,0,0,0,0|1,0,2]=4 3 B15R0.164 CCCCCCCCCCCNCC(=O)O 269956a_100016091260_100011215454 [1,0,0,0,0,0|1,0,2]=4 4 B15R0.164 CCCCCCCCCCNCCC(=O)N 2230a_100000684558_100000744528 [1,0,0,0,0,0|2,0,1]=4 5 B15R0.164 CCCCCCCCCCNCCC(=O)N 34a_100000684558_100000731001 [1,0,0,0,0,0|2,0,1]=4 6 B15R0.164 CCCCCCCCCCNOCC(=O)O 269956a_100000106656_100000210320 [1,0,0,0,0,0|2,0,1]=4 7 B15R0.164 CCCCCCCCCCOCCC(=O)C 34a_100000759926_100000210320 [1,0,0,0,0,0|2,0,1]=4 8 B15R0.164 CCCCCCCCCCOCCC(=O)C 7a_100000210711_100000053229 [1,0,0,0,0,0|2,0,1]=4 9 B15R0.164 CCCCCCCCCCOCCC(=O)C 7a_100000759926_100000210320 [1,0,0,0,0,0|2,0,1]=4 10 B15R0.164 CCCCCCCCCCOCCC(=O)N 34a_100000210711_100000731001 [1,0,0,0,0,0|2,0,1]=4 11 B15R0.164 CCCCCCCCCCOCCC(=O)N 34a_100000757172_100000210320 [1,0,0,0,0,0|2,0,1]=4 12 B15R0.164 CCCCCCCCCCOCCC(=O)N 7a_100000210711_100000744528 [1,0,0,0,0,0|2,0,1]=4 13 B15R0.164 CCCCCCCCCCOCCC(=O)N 7a_100000757172_100000210320 [1,0,0,0,0,0|2,0,1]=4 14 B15R0.164 CCCCCCCCCCSCCC(=O)C 62a_100000053229_100000210320 [1,0,0,0,0,0|2,0,1]=4 15 B15R0.164 CCCCCCCCCCSCCC(=O)N 62a_100000744528_100000210320 [1,0,0,0,0,0|2,0,1]=4 16 B15R0.164 CCCCCCCCCNCCCC(=O)C 34a_100000212291_100000685027 [1,0,0,0,0,0|2,0,1]=4 17 B15R0.164 CCCCCCCCCNCCCC(=O)N 34a_100000212291_100102525003 [1,0,0,0,0,0|2,0,1]=4 18 B15R0.164 CCCCCCCCCNCCCC(=O)N 34a_100000739312_100011214924 [1,0,0,0,0,0|2,0,1]=4 19 B15R0.164 CCCCCCCCCOCCCC(=O)C 34a_100000210712_100000685027 [1,0,0,0,0,0|2,0,1]=4 20 B15R0.164 CCCCCCCCCOCCCC(=O)C 34a_100000759063_100011214924 [1,0,0,0,0,0|2,0,1]=4 21 B15R0.164 CCCCCCCCCOCCCC(=O)C 7a_100000210712_100011215641 [1,0,0,0,0,0|2,0,1]=4 22 B15R0.164 CCCCCCCCCOCCCC(=O)C 7a_100000759063_100000210328 [1,0,0,0,0,0|2,0,1]=4 23 B15R0.164 CCCCCCCCCOCCCC(=O)N 34a_100000210712_100102525003 [1,0,0,0,0,0|2,0,1]=4 24 B15R0.164 CCCCCCCCCOCCCC(=O)N 7a_100000210712_100102525003 [1,0,0,0,0,0|2,0,1]=4 25 B15R0.164 CCCCCCCCCSCCCC(=O)C 62a_100011215641_100000210670 [1,0,0,0,0,0|2,0,1]=4 26 B15R0.164 CCCCCCCCCSCCCC(=O)N 62a_100102525003_100000210670 [1,0,0,0,0,0|2,0,1]=4 27 B17R0.232 CCCCCCCC(O)CC(=O)CCCC(=O)C 1458a_200011667753_100011215641 [0,1,0,0,0,0|1,0,1]=3 28 B17R0.232 CCCCCCCC(O)CC(=O)CCCC(=O)N 1458a_200011667753_100102525003 [0,1,0,0,0,0|1,0,1]=3 29 B17R0.232 CCCCCCCC(O)CC(=O)CCCC(C)O 1458a_200011667753_200000718107 [0,1,0,0,0,0|1,0,2]=4 30 B17R0.232 CCCCCCCC(O)CC(=O)CCNC(=O)C 1458a_200011667753_100000189650 [0,1,0,0,0,0|2,0,1]=4 31 B17R0.232 CCCCCCCC(O)CC(=O)CCNC(=O)N 1458a_200011667753_200000034859 [0,1,0,0,0,0|2,0,1]=4 32 B17R0.232 CCCCCCCC(O)CC(=O)CCOC(=O)C 1458a_200011667753_100009814007 [0,1,0,0,0,0|2,0,1]=4 33 B17R0.232 CCCCCCCC(O)CC(=O)CCOC(=O)N 1458a_200011667753_200011214921 [0,1,0,0,0,0|2,0,1]=4 34 B17R0.232 CCCCCCCC(O)CC(=O)NCCC(=O)N 240690a_100000740010_200011667753 [0,1,0,0,0,0|2,0,0]=3 35 B17R0.232 CCCCCCCC(O)CC(=O)NCCC(C)O 240690a_200000755665_200011667753 [0,1,0,0,0,0|2,0,1]=4 36 B14R0.392 CCCCCCCCCNCCCC=O 2230a_100000212291_200011292268 [2,0,0,0,0,0|1,0,1]=4 37 B14R0.392 CCCCCCCCCOCCCC=O 7a_100000210712_200011292268 [2,0,0,0,0,0|1,0,1]=4 38 B14R0.392 CCCCCCCCCSCCCC=O 62a_200011292268_100000210670 [2,0,0,0,0,0|1,0,1]=4 39 B14R0.394 CCCCCCCCCCCCC(=O)C 1458a_100000070787_100000759014 [2,0,0,0,0,0|1,0,1]=4 40 B14R0.394 CCCCCCCCCCCCC(=O)C 1458a_100011215791_200000210301 [2,0,0,0,0,0|1,0,1]=4 41 B14R0.394 CCCCCCCCCCCCC(=O)[13CH3] 1458a_100011215791_200025704644 [2,0,0,0,0,0|1,0,1]=4 42 B14R0.394 CCCCCCCCCCNCC(=O)O 269956a_100016091260_100000210320 [2,0,0,0,0,0|1,0,1]=4 43 B14R0.394 CCCCCCCCCNCCC(=O)N 2230a_100000212291_100000744528 [2,0,0,0,0,0|2,0,0]=4 44 B14R0.394 CCCCCCCCCNCCC(=O)N 34a_100000212291_100000731001 [2,0,0,0,0,0|2,0,0]=4 45 B14R0.394 CCCCCCCCCNOCC(=O)O 269956a_100000106656_100000210670 [2,0,0,0,0,0|2,0,0]=4 46 B14R0.394 CCCCCCCCCOCCC(=O)C 34a_100000759926_100011214924 [2,0,0,0,0,0|2,0,0]=4 47 B14R0.394 CCCCCCCCCOCCC(=O)C 7a_100000210712_100000053229 [2,0,0,0,0,0|2,0,0]=4 48 B14R0.394 CCCCCCCCCOCCC(=O)C 7a_100000759926_100000210328 [2,0,0,0,0,0|2,0,0]=4 49 B14R0.394 CCCCCCCCCOCCC(=O)N 34a_100000210712_100000731001 [2,0,0,0,0,0|2,0,0]=4 50 B14R0.394 CCCCCCCCCOCCC(=O)N 34a_100000757172_100011214924 [2,0,0,0,0,0|2,0,0]=4 51 B14R0.394 CCCCCCCCCOCCC(=O)N 7a_100000210712_100000744528 [2,0,0,0,0,0|2,0,0]=4 52 B14R0.394 CCCCCCCCCOCCC(=O)N 7a_100000757172_100000210328 [2,0,0,0,0,0|2,0,0]=4 53 B14R0.394 CCCCCCCCCSCCC(=O)C 62a_100000053229_100000210670 [2,0,0,0,0,0|2,0,0]=4 54 B14R0.394 CCCCCCCCCSCCC(=O)N 62a_100000744528_100000210670 [2,0,0,0,0,0|2,0,0]=4 55 B16R0.5998 C=CCCCC(=O)CC(O)CCCCCCC 1458a_200011667753_100000757094 [1,1,0,0,0,0|1,0,1]=4 56 B16R0.5998 C=CCCNC(=O)CC(O)CCCCCCC 1626a_100015191253_200011667753 [1,1,0,0,0,0|2,0,0]=4 57 B16R0.5998 C=CCCNC(=O)CC(O)CCCCCCC 240690a_100015191253_200011667753 [1,1,0,0,0,0|2,0,0]=4 58 B16R0.5998 CCCCCCCC(O)CC(=O)CCCCO 1458a_200011667753_100000210776 [1,1,0,0,0,0|0,0,2]=4 59 B16R0.5998 CCCCCCCC(O)CC(=O)NCCCO 240690a_100000182051_200011667753 [1,1,0,0,0,0|1,0,1]=4 60 B16R0.221 CCCCCCCCCCCCCC(=O)CO 1458a_100000210174_100000210684 [1,1,0,0,0,0|0,0,2]=4 61 B16R0.221 CCCCCCCCCCNCCC(=O)OC 2230a_100000684558_100000204255 [1,1,0,0,0,0|1,0,1]=4 62 B16R0.221 CCCCCCCCCCNCCC(=O)OC 34a_100000684558_100000742370 [1,1,0,0,0,0|1,0,1]=4 63 B16R0.221 CCCCCCCCCCOCCC(=O)OC 34a_100000210711_100000742370 [1,1,0,0,0,0|1,0,1]=4 64 B16R0.221 CCCCCCCCCCOCCC(=O)OC 7a_100000210711_100000204255 [1,1,0,0,0,0|1,0,1]=4 65 B16R0.221 CCCCCCCCCCSCCC(=O)OC 62a_100000204255_100000210320 [1,1,0,0,0,0|1,0,1]=4 66 B16R0.221 CCCCCCCCCNCCCC(=O)OC 2230a_100000212291_100011218270 [1,1,0,0,0,0|1,0,1]=4 67 B16R0.221 CCCCCCCCCNCCCC(=O)OC 34a_100000212291_100000742333 [1,1,0,0,0,0|1,0,1]=4 68 B16R0.221 CCCCCCCCCOCCCC(=O)OC 34a_100000210712_100000742333 [1,1,0,0,0,0|1,0,1]=4 69 B16R0.221 CCCCCCCCCOCCCC(=O)OC 7a_100000210712_100011218270 [1,1,0,0,0,0|1,0,1]=4 70 B16R0.221 CCCCCCCCCSCCCC(=O)OC 62a_100011218270_100000210670 [1,1,0,0,0,0|1,0,1]=4 71 B16R0.224 CCCCCCCCCCNCC(C)C(=O)O 269956a_100000749485_100000210320 [1,1,0,0,0,0|1,0,1]=4 72 B16R0.224 CCCCCCCCCCNCC(F)C(=O)O 269956a_100000084737_100000210320 [1,1,0,0,0,0|1,0,1]=4 73 B16R0.274 C=C(C)COC/C=C/CCCCCCCCC 34a_100015232335_100000748629 [1,1,0,0,0,0|2,0,0]=4 74 B16R0.274 C=C(C)COC/C=C/CCCCCCCCC 7a_100015232335_100000748629 [1,1,0,0,0,0|2,0,0]=4 75 B16R0.274 C=C(F)COC/C=C/CCCCCCCCC 34a_100015232335_100009893438 [1,1,0,0,0,0|2,0,0]=4 76 B16R0.274 C=C(F)COC/C=C/CCCCCCCCC 7a_100015232335_100000042424 [1,1,0,0,0,0|2,0,0]=4 77 B16R0.274 CCCCCCCCC/C=C/COCC(=O)N 34a_100015232335_100000187820 [1,1,0,0,0,0|1,0,0]=3 78 B16R0.274 CCCCCCCCC/C=C/COCC(=O)N 7a_100015232335_100000187820 [1,1,0,0,0,0|1,0,0]=3 79 B16R0.274 CCCCCCCCC/C=C/COCC(=O)[O-] 34a_100015232335_100020667443 [1,1,0,0,0,0|0,0,1]=3 80 B16R0.274 CCCCCCCCC/C=C/COCC(C)O 34a_100015232335_100011218427 [1,1,0,0,0,0|1,0,1]=4 81 B16R0.274 CCCCCCCCC/C=C/COCC(C)O 7a_100015232335_100011218427 [1,1,0,0,0,0|1,0,1]=4 82 B16R0.274 CCCCCCCCC/C=C/COC[C@@H](C)O 34a_100015232335_100009817552 [1,1,0,0,0,0|1,0,1]=4 83 B16R0.274 CCCCCCCCC/C=C/COC[C@@H](C)O 7a_100015232335_100009817552 [1,1,0,0,0,0|1,0,1]=4 84 B16R0.274 CCCCCCCCC/C=C/COC[N+](=O)[O-] 34a_100015232335_100000761209 [1,1,0,0,0,0|1,0,1]=4 85 B16R0.274 CCCCCCCCCCCCNCC(=O)O 269956a_100016091260_100000759014 [1,1,0,0,0,0|0,0,2]=4 86 B16R0.274 CCCCCCCCCNCCOCC(=O)O 269956a_100000700818_100000210670 [1,1,0,0,0,0|1,0,1]=4 87 B16R0.297 CCCCCCCCCC(=O)CCCC(=O)C 1458a_100000210558_100011215641 [1,1,0,0,0,0|1,0,1]=4 88 B16R0.297 CCCCCCCCCC(=O)CCCC(=O)N 1458a_100000210558_100102525003 [1,1,0,0,0,0|1,0,1]=4 89 B16R0.297 CCCCCCCCCC(=O)NCCC(=O)N 11a_100000740010_100000210558 [1,1,0,0,0,0|2,0,0]=4 90 B16R0.297 CCCCCCCCCC(=O)NCCC(=O)N 240690a_100000740010_100000210558 [1,1,0,0,0,0|2,0,0]=4 91 B16R0.297 CCCCCCCCCC(=O)NCCC(=O)N 527a_100000740010_100000210558 [1,1,0,0,0,0|2,0,0]=4 92 B16R0.297 CCCCCCCCCN(C)CCCC(=O)O 269956a_100000719178_100000210670 [1,1,0,0,0,0|1,0,1]=4 93 B16R0.302 CCCCCCCCCC=CC(=O)CC(=O)N 1458a_200015352897_100000187820 [1,1,0,0,0,0|1,0,1]=4 94 B16R0.302 CCCCCCCCCC=CC(=O)CC(=O)[O-] 1458a_200015352897_100020667443 [1,1,0,0,0,0|0,0,2]=4 95 B16R0.302 CCCCCCCCCNCC(O)CC(=O)O 269956a_100011218706_100000210670 [1,1,0,0,0,0|1,0,1]=4 96 B16R0.3183 CCCCCCCCCCC(=O)CCC(=O)N 1458a_100011215257_100000210319 [1,1,0,0,0,0|1,0,1]=4 97 B16R0.3183 CCCCCCCCCNC(=O)CCC(=O)N 240690a_100000212291_100011215257 [1,1,0,0,0,0|2,0,0]=4 98 B16R0.3183 CCCCCCCCCNC(=O)CCC(=O)N 527a_100000212291_100011215257 [1,1,0,0,0,0|2,0,0]=4 99 B16R0.5203 C=C(C)CCC(=O)CC(O)CCCCCCC 1458a_200011667753_100000730704 [0,1,0,0,1,0|2,0,0]=4 100 B16R0.5203 CCCCCCCC(O)CC(=O)CCC(C)O 1458a_200011667753_100012276601 [0,1,0,0,1,0|1,0,1]=4 101 B16R0.5203 CCCCCCCC(O)CC(=O)NCC(=O)N 240690a_100000711301_200011667753 [0,1,0,0,1,0|2,0,0]=4 102 B18R0.9621 CCCCCCCC(O)CC(=O)CCCCC(=O)C 1458a_200011667753_100000735457 [0,1,0,0,0,1|1,0,1]=4 103 B18R0.9621 CCCCCCCC(O)CC(=O)CCCOC(=O)C 1458a_200011667753_100000042594 [0,1,0,0,0,1|1,0,1]=4 104 B18R0.9621 CCCCCCCC(O)CC(=O)CCCSC(=O)C 1458a_200011667753_100000038929 [0,1,0,0,0,1|1,0,1]=4 105 B18R0.9621 CCCCCCCC(O)CC(=O)CCOCC(=O)N 1458a_200011667753_100000076697 [0,1,0,0,0,1|1,0,1]=4 106 B18R0.9621 CCCCCCCC(O)CC(=O)NCCCC(=O)N 240690a_100000739312_200011667753 [0,1,0,0,0,1|1,0,1]=4 107 B18R0.9621 CCCCCCCC(O)CC(=O)NCCNC(=O)C 240690a_100000209853_200011667753 [0,1,0,0,0,1|2,0,0]=4 108 B18R0.9621 CCCCCCCC(O)CC(=O)NCCNC(=O)N 240690a_100020590234_200011667753 [0,1,0,0,0,1|2,0,0]=4 109 B18R0.9621 CCCCCCCC(O)CC(=O)NCCOC(=O)C 240690a_100000724843_200011667753 [0,1,0,0,0,1|2,0,0]=4 110 B18R0.9621 CCCCCCCC(O)CC(=O)NCCSC(=O)C 240690a_100020647217_200011667753 [0,1,0,0,0,1|2,0,0]=4 111 B18R0.9618 CCCCCCCC(O)CC(=O)CCCC(=O)NC 1458a_200011667753_100000741757 [0,2,0,0,0,0|1,0,1]=4 112 B18R0.9618 CCCCCCCC(O)CC(=O)CCCC(=O)OC 1458a_200011667753_100011218270 [0,2,0,0,0,0|0,0,1]=3 113 B18R0.9618 CCCCCCCC(O)CC(=O)NCCC(=O)NC 240690a_100000738227_200011667753 [0,2,0,0,0,0|2,0,0]=4 114 B18R0.9618 CCCCCCCC(O)CC(=O)NCCC(=O)OC 188690a_100000683876_200011667753 [0,2,0,0,0,0|1,0,0]=3 115 B18R0.9637 CCCCCCCC(O)CC(=O)N(C)CCC(=O)N 240690a_100000730477_200011667753 [0,2,0,0,0,0|2,0,0]=4 116 B16R1.3900 CCCCCCN[C@@H]1CC=CC[C@H]1C(=O)N 34a_100032748912_100000210314 [1,0,0,1,0,0|2,0,0]=4 117 B16R1.17540 CCCCCCCCCN1CCC1C(=O)O 269956a_100000021838_100000210670 [1,0,0,1,0,0|1,0,1]=4 118 B18R1.35395 CCCCCCCC(O)CC(=O)CC1CC(=O)C1 1458a_200011667753_100009874392 [0,1,0,1,0,0|1,0,1]=4 119 B14R0.2 CCCCCCCN(C)CCCC(=O)O 269956a_100000719178_100000210614 [0,0,0,0,2,0|2,0,0]=4