0 B16R0.302 C=C(C)CC(=O)CCCCCCCCCCC 1458a_100000210736_100000748629 [0,0,0,0,0,0|2,0,2]=4 1 B16R0.302 C=C(C)CN(C)CCCCCCCCCCC 2230a_100000225649_100011215454 [0,0,0,0,0,0|4,0,0]=4 2 B16R0.302 C=C(C)CN(C)CCCCCCCCCCC 269982a_100000225649_100011215454 [0,0,0,0,0,0|4,0,0]=4 3 B16R0.302 C=C(F)CC(=O)CCCCCCCCCCC 1458a_100000210736_100009893438 [0,0,0,0,0,0|2,0,2]=4 4 B15R0.164 C=C(Br)CCOCCCCCCCCCC 34a_100009813270_100000210320 [1,0,0,0,0,0|3,0,0]=4 5 B15R0.164 C=C(C)CCOCCCCCCCCCC 34a_100000210711_100000730704 [1,0,0,0,0,0|3,0,0]=4 6 B15R0.164 C=C(C)CCOCCCCCCCCCC 34a_100000764851_100000210320 [1,0,0,0,0,0|3,0,0]=4 7 B15R0.164 C=C(C)CCOCCCCCCCCCC 7a_100000210711_100000730704 [1,0,0,0,0,0|3,0,0]=4 8 B15R0.164 C=C(C)CCSCCCCCCCCCC 62a_100000730704_100000210320 [1,0,0,0,0,0|3,0,0]=4 9 B15R0.164 C=C(C)COCCCCCCCCCCC 34a_100000210245_100011215454 [1,0,0,0,0,0|3,0,0]=4 10 B15R0.164 C=C(C)COCCCCCCCCCCC 34a_100000210809_100000748629 [1,0,0,0,0,0|3,0,0]=4 11 B15R0.164 C=C(C)COCCCCCCCCCCC 7a_100000210809_100000748629 [1,0,0,0,0,0|3,0,0]=4 12 B15R0.164 C=C(C)CSCCCCCCCCCCC 62a_100000748629_100011215454 [1,0,0,0,0,0|3,0,0]=4 13 B15R0.164 C=C(F)COCCCCCCCCCCC 34a_100000210809_100009893438 [1,0,0,0,0,0|3,0,0]=4 14 B15R0.164 C=C(F)COCCCCCCCCCCC 34a_200010262243_100011215454 [1,0,0,0,0,0|3,0,0]=4 15 B15R0.164 C=C(F)COCCCCCCCCCCC 7a_100000210809_100000042424 [1,0,0,0,0,0|3,0,0]=4 16 B15R0.164 C=C(F)CSCCCCCCCCCCC 62a_100000042424_100011215454 [1,0,0,0,0,0|3,0,0]=4 17 B15R0.164 C=CCCCCCCCCCCCC(=O)C 1458a_100000070787_102130925996 [1,0,0,0,0,0|1,0,2]=4 18 B15R0.164 CCCCCCCCCCCCCC(=O)C 1458a_100000070787_100000210684 [1,0,0,0,0,0|1,0,0]=2 19 B15R0.164 CCCCCCCCCCCCCC(=O)C 1458a_100000756256_200000210301 [1,0,0,0,0,0|1,0,0]=2 20 B15R0.164 CCCCCCCCCCCCCC(=O)[13CH3] 1458a_100000756256_200025704644 [1,0,0,0,0,0|1,0,0]=2 21 B15R0.366 C=CCC(=O)CCCCCCCCCCC 1458a_100000210193_100011215454 [1,0,0,0,0,0|1,0,2]=4 22 B15R0.366 C=CCC(=O)CCCCCCCCCCC 1458a_100000210736_100000210623 [1,0,0,0,0,0|1,0,2]=4 23 B15R0.366 C=CC[C@@H](C)OCCCCCCCCCC 34a_100000731007_100000210320 [1,0,0,0,0,0|3,0,0]=4 24 B15R0.366 C=CC[C@@H](C)OCCCCCCCCCC 7a_100000731007_100000210320 [1,0,0,0,0,0|3,0,0]=4 25 B17R0.116 CCCCCCCCCCCSC(C)OC(=O)C 62a_100009818208_100011215454 [0,1,0,0,0,0|3,0,0]=4 26 B17R0.192 C=C(C)COC(C)CCCCCCCCCCC 34a_100011217895_100000748629 [0,0,0,0,0,1|3,0,0]=4 27 B17R0.192 C=C(C)COC(C)CCCCCCCCCCC 7a_100011217895_100000748629 [0,0,0,0,0,1|3,0,0]=4 28 B17R0.192 C=C(F)COC(C)CCCCCCCCCCC 34a_100011217895_100009893438 [0,0,0,0,0,1|3,0,0]=4 29 B17R0.192 C=C(F)COC(C)CCCCCCCCCCC 7a_100011217895_100000042424 [0,0,0,0,0,1|3,0,0]=4 30 B17R0.192 CCCCCCCCCSCC(C)CSC(=O)C 62a_200000116872_100000210670 [0,0,0,0,0,1|3,0,0]=4 31 B14R0.392 C=CCCCCCCCCCCCSC 62a_102130925996_200000210301 [2,0,0,0,0,0|2,0,0]=4 32 B14R0.392 C=CCCCCCCCCCCCSC 62a_200000210301_102130925996 [2,0,0,0,0,0|2,0,0]=4 33 B14R0.392 C=CCCCCCCCCCCCS[13CH3] 62a_102130925996_200025704644 [2,0,0,0,0,0|2,0,0]=4 34 B14R0.392 C=CCCCCCCCCCCCS[13CH3] 62a_200025704644_102130925996 [2,0,0,0,0,0|2,0,0]=4 35 B14R0.392 C=CCCCCCCCCCCSCC 62a_100000210202_100011093070 [2,0,0,0,0,0|2,0,0]=4 36 B14R0.392 C=CCCCCCCCCCCSCC 62a_100011093070_100000210202 [2,0,0,0,0,0|2,0,0]=4 37 B14R0.392 C=CCCCCCCCCCSCCC 62a_100000210303_100009814027 [2,0,0,0,0,0|2,0,0]=4 38 B14R0.392 C=CCCCCCCCCCSCCC 62a_100009814027_100000210303 [2,0,0,0,0,0|2,0,0]=4 39 B14R0.392 C=CCCCCCCCCSCCCC 62a_100000210211_100011933949 [2,0,0,0,0,0|2,0,0]=4 40 B14R0.392 C=CCCCCCCCCSCCCC 62a_100011933949_100000210210 [2,0,0,0,0,0|2,0,0]=4 41 B14R0.392 C=CCCCCCCCSCCCCC 62a_100000210326_100012355270 [2,0,0,0,0,0|2,0,0]=4 42 B14R0.392 C=CCCCCCCCSCCCCC 62a_100012355270_100000210326 [2,0,0,0,0,0|2,0,0]=4 43 B14R0.392 C=CCCCCCCSCCCCCC 62a_100000210314_100011215473 [2,0,0,0,0,0|2,0,0]=4 44 B14R0.392 C=CCCCCCCSCCCCCC 62a_100011215473_100000210757 [2,0,0,0,0,0|2,0,0]=4 45 B14R0.392 C=CCCCCCSCCCCCCC 62a_100000210614_100000700193 [2,0,0,0,0,0|2,0,0]=4 46 B14R0.392 C=CCCCCCSCCCCCCC 62a_100000700193_100000210316 [2,0,0,0,0,0|2,0,0]=4 47 B14R0.392 C=CCCCCSCCCCCCCC 62a_100000210759_100011215482 [2,0,0,0,0,0|2,0,0]=4 48 B14R0.392 C=CCCCCSCCCCCCCC 62a_100011215482_100000210317 [2,0,0,0,0,0|2,0,0]=4 49 B14R0.392 C=CCCCSCCCCCCCCC 62a_100011713584_100000210670 [2,0,0,0,0,0|2,0,0]=4 50 B14R0.392 C=CCCSCCCCCCCCCC 62a_100000754431_100000210320 [2,0,0,0,0,0|2,0,0]=4 51 B14R0.392 C=CCSCCCCCCCCCCC 62a_100000210623_100011215454 [2,0,0,0,0,0|2,0,0]=4 52 B14R0.392 CCCCCCCCCCCCCSC 62a_200000210301_100011934334 [2,0,0,0,0,0|2,0,0]=4 53 B14R0.392 CCCCCCCCCCCCCS[13CH3] 62a_200025704644_100011934334 [2,0,0,0,0,0|2,0,0]=4 54 B16R0.114 CCCCCCCC(C)SCCCCC(=O)C 62a_100000735457_200011218727 [1,1,0,0,0,0|2,0,0]=4 55 B16R0.114 CCCCCCCC(C)SCCCCC(=O)C 62a_200011218727_100000735457 [1,1,0,0,0,0|2,0,0]=4 56 B16R0.221 C=CC(=O)CCCCCCCCCCCCC 1458a_100000185746_100000210684 [1,1,0,0,0,0|1,0,0]=3 57 B16R0.221 CCCCCCCCCCCCCC(=O)CC 1458a_100000210414_100000210684 [1,1,0,0,0,0|1,0,0]=3 58 B16R0.221 CCCCCCCCCCCCCC(=O)CC 1458a_100000756256_100000210202 [1,1,0,0,0,0|1,0,0]=3 59 B16R0.221 CCCCCCCCCCCCCC(=O)CF 1458a_100000756256_100015361967 [1,1,0,0,0,0|1,0,0]=3 60 B16R0.221 CCCCCCCCCCCSCC(=O)CC 62a_100000747405_100011215454 [1,1,0,0,0,0|2,0,0]=4 61 B16R0.224 CCCCCCCCCCCCC(C)C(=O)C 1458a_100000070787_200011217028 [1,1,0,0,0,0|1,0,0]=3 62 B16R0.224 CCCCCCCCCCCSC(C)C(=O)C 62a_100009814033_100011215454 [1,1,0,0,0,0|2,0,0]=4 63 B16R0.274 C=C(Br)CCOCCCCCCCCCCC 34a_100009813270_100011215454 [1,1,0,0,0,0|2,0,0]=4 64 B16R0.274 C=C(C)CCNCCCCCCCCCCC 2230a_200011215754_100000730704 [1,1,0,0,0,0|2,0,0]=4 65 B16R0.274 C=C(C)CCNCCCCCCCCCCC 34a_200011215754_100000730704 [1,1,0,0,0,0|2,0,0]=4 66 B16R0.274 C=C(C)CCOCCCCCCCCCCC 34a_100000210809_100000730704 [1,1,0,0,0,0|2,0,0]=4 67 B16R0.274 C=C(C)CCOCCCCCCCCCCC 34a_100000764851_100011215454 [1,1,0,0,0,0|2,0,0]=4 68 B16R0.274 C=C(C)CCOCCCCCCCCCCC 7a_100000210809_100000730704 [1,1,0,0,0,0|2,0,0]=4 69 B16R0.274 C=C(C)CNCCCCCCCCCCCC 2230a_100000210451_100000748629 [1,1,0,0,0,0|2,0,0]=4 70 B16R0.274 C=C(C)CNCCCCCCCCCCCC 34a_100000210451_100000748629 [1,1,0,0,0,0|2,0,0]=4 71 B16R0.274 C=C(C)COCCCCCCCCCCCC 34a_100000210245_100000759014 [1,1,0,0,0,0|2,0,0]=4 72 B16R0.274 C=C(C)COCCCCCCCCCCCC 34a_100000210810_100000748629 [1,1,0,0,0,0|2,0,0]=4 73 B16R0.274 C=C(C)COCCCCCCCCCCCC 7a_100000210810_100000748629 [1,1,0,0,0,0|2,0,0]=4 74 B16R0.274 C=C(F)COCCCCCCCCCCCC 34a_100000210810_100009893438 [1,1,0,0,0,0|2,0,0]=4 75 B16R0.274 C=C(F)COCCCCCCCCCCCC 34a_200010262243_100000759014 [1,1,0,0,0,0|2,0,0]=4 76 B16R0.274 C=C(F)COCCCCCCCCCCCC 7a_100000210810_100000042424 [1,1,0,0,0,0|2,0,0]=4 77 B16R0.274 CC(=O)SCCCCCCCCCCCS[13CH3] 62a_100010140907_200025704644 [1,1,0,0,0,0|2,0,0]=4 78 B16R0.274 CC(=O)SCCCCCCCCCCCS[13CH3] 62a_200025704644_100010140907 [1,1,0,0,0,0|2,0,0]=4 79 B16R0.274 CCCCCCCCCCCCCCC(=O)C 1458a_100000070787_100011215471 [1,1,0,0,0,0|1,0,0]=3 80 B16R0.274 CCCCCCCCCCCCCCC(=O)C 1458a_100000297455_200000210301 [1,1,0,0,0,0|1,0,0]=3 81 B16R0.274 CCCCCCCCCCCCCCC(=O)[13CH3] 1458a_100000297455_200025704644 [1,1,0,0,0,0|1,0,0]=3 82 B16R0.274 CCCCCCCCCCCCSCC(C)O 62a_100011218427_100000759014 [1,1,0,0,0,0|1,0,1]=4 83 B16R0.274 CCCCCCCCCCCCSC[C@@H](C)O 62a_100009817552_100000759014 [1,1,0,0,0,0|1,0,1]=4 84 B16R0.274 CCCCCCCCCCCSCCC(=O)C 62a_100000053229_100011215454 [1,1,0,0,0,0|1,0,0]=3 85 B16R0.274 CCCCCCCCCCCSCCC(C)O 62a_100012276601_100011215454 [1,1,0,0,0,0|1,0,1]=4 86 B16R0.274 CCCCCCCCCCSCCCC(=O)C 62a_100011215641_100000210320 [1,1,0,0,0,0|1,0,0]=3 87 B16R0.274 CCCCCCCCCCSCCCC(C)O 62a_200000718107_100000210320 [1,1,0,0,0,0|1,0,1]=4 88 B16R0.274 CCCCCCCCCSCCCCC(=O)C 62a_100000735457_100000210670 [1,1,0,0,0,0|1,0,0]=3 89 B16R0.274 CCCCCCCCCSCCCSC(=O)C 62a_100000038929_100000210670 [1,1,0,0,0,0|2,0,0]=4 90 B16R0.274 CCCCCCCCSCCCCSC(=O)C 62a_100000210759_200010402107 [1,1,0,0,0,0|2,0,0]=4 91 B16R0.274 CCCCCCCCSCCCCSC(=O)C 62a_200010402107_100000210317 [1,1,0,0,0,0|2,0,0]=4 92 B16R0.274 CSCCCCCCCCCCCSC(=O)C 62a_100010140907_200000210301 [1,1,0,0,0,0|2,0,0]=4 93 B16R0.274 CSCCCCCCCCCCCSC(=O)C 62a_200000210301_100010140907 [1,1,0,0,0,0|2,0,0]=4 94 B16R0.61 C=CCC(C)COCCCCCCCCCC 34a_100009832082_100000210320 [1,1,0,0,0,0|2,0,0]=4 95 B16R0.61 C=CCC(C)COCCCCCCCCCC 7a_100009832082_100000210320 [1,1,0,0,0,0|2,0,0]=4 96 B16R0.61 C=CC[C@@H](C)OCCCCCCCCCCC 34a_100000731007_100011215454 [1,1,0,0,0,0|2,0,0]=4 97 B16R0.61 C=CC[C@@H](C)OCCCCCCCCCCC 7a_100000731007_100011215454 [1,1,0,0,0,0|2,0,0]=4 98 B16R0.61 CCCCCCCCCCCSC(C)CCO 62a_100009893172_100011215454 [1,1,0,0,0,0|1,0,1]=4 99 B16R0.661 C=CCNC(C)CCCCCCCCCCC 270004a_100020586998_100011216755 [1,1,0,0,0,0|2,0,0]=4 100 B16R0.661 C=CCOC(C)CCCCCCCCCCC 34a_100011217895_100015514636 [1,1,0,0,0,0|2,0,0]=4 101 B16R0.661 C=CCOC(C)CCCCCCCCCCC 7a_100011217895_100015514636 [1,1,0,0,0,0|2,0,0]=4 102 B18R0.186 CCCCCCCCCCCC(C)OC(C)C(=O)C 7a_100011217895_100000179758 [0,1,0,0,0,1|2,0,0]=4 103 B18R0.7795 CCCCCCCCCCCC(C)OCC(=O)CC 7a_100011217895_100000747405 [0,1,0,0,0,1|2,0,0]=4 104 B18R0.19183 CCCCCCCCCCCCC(C)OCC(=O)C 34a_100000211253_200011217028 [0,1,0,0,0,1|2,0,0]=4 105 B18R0.19183 CCCCCCCCCCOCC(C)CSC(=O)C 34a_100000210711_200000116872 [0,1,0,0,0,1|2,0,0]=4 106 B18R0.19183 CCCCCCCCCCOCC(C)CSC(=O)C 7a_100000210711_200000116872 [0,1,0,0,0,1|2,0,0]=4 107 B18R0.19183 CCCCCCCCCCSCC(C)CSC(=O)C 62a_200000116872_100000210320 [0,1,0,0,0,1|2,0,0]=4 108 B18R0.175 CCCCCCCCCCCSC(C)CC(=O)OC 62a_100009817358_100011215454 [0,2,0,0,0,0|1,0,0]=3 109 B18R0.13761 CCCCCCCCCCCOC(C)(C)CC(=O)C 7a_100000210262_100011215454 [0,2,0,0,0,0|2,0,0]=4 110 B18R0.45 CCCCCCCCCCSC(C)CC(=O)OCC 62a_100009817359_100000210320 [0,2,0,0,0,0|2,0,0]=4 111 B18R0.233 CCCCCCCCCCCC(C)OCCC(=O)C 7a_100011217895_100000053229 [0,0,0,0,0,2|2,0,0]=4