0 B14R0.392 CCCCCCCCCCCC#CCBr PH006612 [0,0,0,0,0,0|1,0,2]=3 1 B14R0.392 CCCCCCCCCCCCCC#N S566004 [0,0,0,0,0,0|1,0,1]=2 2 B14R0.392 CCCCCCCCCCCCSC#N S517496 [0,0,0,0,0,0|2,0,1]=3 3 B14R0.392 CCCCCCCCCCCOCCO CDS018221 [0,0,0,0,0,0|1,0,0]=1 4 B14R0.392 CCCCCCCCCCOCCC#N PH003688 [0,0,0,0,0,0|2,0,1]=3 5 B14R0.392 CCCCCCCOCCCCCCC S565717 [0,0,0,0,0,0|2,0,0]=2 6 B14R0.392 CCCCCCCSCCCCCCC S413135 [0,0,0,0,0,0|2,0,0]=2 7 B14R0.392 CCOCCCCCCCCCOCC S842664 [0,0,0,0,0,0|3,0,0]=3 8 B13R0.336 CCCCCCCCCCCCC#N S450065 [1,0,0,0,0,0|1,0,1]=3 9 B13R0.336 CCCCCCCCCCNCCN PH000736 [1,0,0,0,0,0|2,0,0]=3 10 B13R0.336 CCCCCCCCCCOCC#N S240419 [1,0,0,0,0,0|2,0,1]=4 11 B13R0.336 CCCCCCSSCCCCCC S570745 [1,0,0,0,0,0|2,0,0]=3 12 B13R0.336 CCCNCCCCCCNCCC S393959 [1,0,0,0,0,0|2,0,0]=3 13 B13R0.336 OC/C=C/CCCCCCCCCBr S881554 [1,0,0,0,0,0|1,0,2]=4 14 B13R0.336 OCCCCCCCCCCCCCl PH008321 [1,0,0,0,0,0|1,0,0]=2 15 B15R0.70 C=CCOCCCCCCCCCCCC PH008626 [0,1,0,0,0,0|1,0,1]=3 16 B15R0.70 CCCCCCCCCCCCCC[Hg]Br S835137 [0,1,0,0,0,0|1,0,0]=2 17 B15R0.70 CCCCCCCCCCCCCC[Hg]Cl S572527 [0,1,0,0,0,0|1,0,0]=2 18 B15R0.81 CCCCCCCCCCCNC(=O)CCl S382140 [0,1,0,0,0,0|2,0,1]=4 19 B15R0.133 CCCCCCCC(=O)CCCCCCC S828408 [0,1,0,0,0,0|1,0,1]=3 20 B15R0.133 CCCCCCCC(=O)OCCOCCO PH008452 [0,1,0,0,0,0|2,0,1]=4 21 B15R0.133 CCCCCCCC(N)CCCCCCC S540234 [0,1,0,0,0,0|1,0,0]=2 22 B15R0.133 CCCCCCCP(=O)CCCCCCC R465763 [0,1,0,0,0,0|2,0,0]=3 23 B15R0.149 CCCCCCCCC(=O)CCCCCC S543780 [0,1,0,0,0,0|1,0,1]=3 24 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [0,1,0,0,0,0|1,0,2]=4 25 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,1,0,0,0,0|1,0,0]=2 26 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [0,1,0,0,0,0|1,0,1]=3 27 B15R0.322 CCCCCCCCCC(C)NCCCN PH000876 [0,1,0,0,0,0|2,0,0]=3 28 B15R0.366 CCCCCCCCCCCC(=O)CCN S236551 [0,1,0,0,0,0|1,0,1]=3 29 B15R0.366 CCOC(=O)CCCCCCCCCCBr S557498 [0,1,0,0,0,0|2,0,1]=4 30 B15R1.35 CCCCCCCCCC1=NCCCS1 PH008219 [0,0,0,1,0,0|1,1,1]=4 31 B15R1.528 CCCCCCCCCCC1=NCCS1 PH000888 [0,0,0,1,0,0|1,1,1]=4 32 B12R0.5 CCCCCCCCCCCCN S825913 [2,0,0,0,0,0|1,0,0]=3 33 B12R0.5 CCCCCCCCCCCCN S825956 [2,0,0,0,0,0|1,0,0]=3 34 B12R0.5 CCCCCCCCCCCCN S826987 [2,0,0,0,0,0|1,0,0]=3 35 B12R0.5 CCCCCCCCCCSCC S546925 [2,0,0,0,0,0|1,0,0]=3 36 B12R0.5 CCCCCCCCNCCCN PH000443 [2,0,0,0,0,0|2,0,0]=4 37 B12R0.5 CCCCCCNCCCCCC S563226 [2,0,0,0,0,0|1,0,0]=3 38 B12R0.5 ICCCCCCCCCCCI S764493 [2,0,0,0,0,0|2,0,0]=4 39 B12R0.5 NCCCCCCCCCCCN CDS000080 [2,0,0,0,0,0|2,0,0]=4 40 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [1,1,0,0,0,0|0,0,1]=3 41 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [1,1,0,0,0,0|0,0,0]=2 42 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [1,1,0,0,0,0|1,0,1]=4 43 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [1,1,0,0,0,0|0,0,2]=4 44 B14R0.493 CCCCCCCCCC(=O)NCCO R594741 [1,1,0,0,0,0|1,0,1]=4 45 B16R0.61 CCCCCCCCCCCCS(=O)CCO S540129 [0,2,0,0,0,0|0,0,0]=2 46 B16R0.61 CCOC(=O)CCCCCCCCCCOC S382426 [0,2,0,0,0,0|1,0,1]=4 47 B16R0.136 CCCCCCCNC(=S)CCCCCCC S685658 [0,2,0,0,0,0|1,0,1]=4 48 B16R0.221 CCCCCCCCCCCCCC(=O)NN PH003665 [0,2,0,0,0,0|0,0,2]=4 49 B16R0.221 CCCCCCCCCCCCCC(N)CO R738093 [0,2,0,0,0,0|0,0,0]=2 50 B16R0.221 CCCCCCCCCCCCNC(=O)CC R343285 [0,2,0,0,0,0|1,0,1]=4 51 B16R0.221 CCCCCCCCCCCCNC(=O)CCl S383287 [0,2,0,0,0,0|1,0,1]=4 52 B16R0.221 CCCCCCCCCCCCOC(=O)CBr PH003659 [0,2,0,0,0,0|1,0,1]=4 53 B16R0.221 CCCCCCCCCCCCOC(=O)CN PH014175 [0,2,0,0,0,0|1,0,1]=4 54 B16R0.221 CCCCCCCCCCCCOC(=O)CS S559288 [0,2,0,0,0,0|0,1,1]=4 55 B16R0.274 CCCCCCCCCCCCCCB(O)O S831565 [0,2,0,0,0,0|0,0,0]=2 56 B16R0.274 CCCCCCCCCCCCCCC(=N)N PH012197 [0,2,0,0,0,0|1,0,0]=3 57 B16R0.274 CCCCCCCCCCCCOCC(=O)O S233773 [0,2,0,0,0,0|0,0,1]=3 58 B16R0.274 CCCCCCCCCCCCSCC(=O)O S233471 [0,2,0,0,0,0|0,0,1]=3 59 B16R0.303 CCCCCCCCCCCCCC#CCO PH007957 [0,2,0,0,0,0|0,0,0]=2 60 B16R0.303 CCCCCCCCCCCCNCCCC PH008445 [0,2,0,0,0,0|1,0,0]=3 61 B16R0.303 CCCCCCCCCCCCNCCCN PH000051 [0,2,0,0,0,0|1,0,0]=3 62 B16R0.303 CCCCCCCCCCCCOCCC#N S383473 [0,2,0,0,0,0|1,0,0]=3 63 B16R0.303 CCCCCCCCCCCCOCCCN S392081 [0,2,0,0,0,0|1,0,0]=3 64 B16R0.303 CCCCCCCCCCCCSCCC#N PH006177 [0,2,0,0,0,0|1,0,0]=3 65 B16R0.303 CCCCCCCCCCCCSCCCC S840947 [0,2,0,0,0,0|1,0,0]=3 66 B16R0.303 CCCCCCCCCCCCSCCCCl S840939 [0,2,0,0,0,0|1,0,0]=3 67 B16R0.303 CCCCCCCCCCCCSCCCN S403563 [0,2,0,0,0,0|1,0,0]=3 68 B16R0.303 CCCCCCCCCCCCSCCCO S572314 [0,2,0,0,0,0|0,0,0]=2 69 B16R0.303 CCCCCCCS[Hg]SCCCCCCC S741817 [0,2,0,0,0,0|2,0,0]=4 70 B16R0.661 C(=O)NCC(O)CCCCCCCCCCC S307998 [0,2,0,0,0,0|0,0,2]=4 71 B16R0.661 CCCCCCCCCCCC(=O)OCCN PH008548 [0,2,0,0,0,0|1,0,1]=4 72 B16R0.661 CCCCCCCCCCCC(O)CCCC S543896 [0,2,0,0,0,0|1,0,0]=3 73 B16R0.661 CCCCCCCCCCNC(=S)NCCO L497835 [0,2,0,0,0,0|1,0,1]=4 74 B16R0.6603 CCCCCCCCCC(=O)CCCCCC S544086 [0,2,0,0,0,0|1,0,0]=3 75 B16R0.1714 CCCCCCCCS(=O)(=O)CCCCCC S778451 [0,2,0,0,0,0|2,0,0]=4 76 B16R0.1188 CCCCCCCCCCCCNP(=O)(O)O PH012137 [0,2,0,0,0,0|2,0,0]=4 77 B16R0.1188 CCCCCCCCCCCCOP(=O)(O)O CDS001542 [0,2,0,0,0,0|2,0,0]=4 78 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [1,0,0,1,0,0|1,0,1]=4 79 B14R1.247 OC1CCCCCCCCCCC1Cl S307475 [1,0,0,1,0,0|1,0,0]=3 80 B14R1.247 OC1CCCCCCCCCCC1O S427101 [1,0,0,1,0,0|1,0,0]=3 81 B14R1.845 CNC1CCCCCCCCCCC1 S428485 [1,0,0,1,0,0|1,0,0]=3 82 B14R1.845 OCC1CCCCCCCCCCC1 R278785 [1,0,0,1,0,0|0,0,0]=2 83 B14R1.845 ON=C1CCCCCCCCCCC1 S931969 [1,0,0,1,0,0|1,0,1]=4 84 B16R1.643 BrCCCCCCCCOC1CCCCO1 PH011138 [0,1,0,1,0,0|1,0,0]=3 85 B16R1.643 CCCCCCCCCCN1CCOCC1 S236268 [0,1,0,1,0,0|2,0,0]=4 86 B16R1.1193 CCCCCCCCCCCC1=NCCO1 PH006939 [0,1,0,1,0,0|0,0,1]=3 87 B16R1.18167 CC(=O)CC1CCCCCCCCCCC1 R395730 [0,1,0,1,0,0|0,0,2]=4 88 B16R2.2256 C1CCC(CC1)CNCC2CCCCC2 PH010547 [0,0,0,2,0,0|2,0,0]=4 89 B16R2.24848 CC1CCCCN1CC2CCCCCN2 PH014878 [0,0,0,2,0,0|2,0,0]=4 90 B16R2.46059 C=CC12CCCCCCCCCCC1O2 R239097 [0,0,0,2,0,0|0,0,2]=4