0 B14R0.392 CCCCCCCCCCCC#CCBr PH006612 [0,0,0,0,0,0|1,0,3]=4 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|1,0,2]=3 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|2,0,1]=3 6 B14R0.392 CCCCCCCSCCCCCCC S413135 [0,0,0,0,0,0|2,0,1]=3 7 B14R0.392 CCOCCCCCCCCCOCC S842664 [0,0,0,0,0,0|3,0,1]=4 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|2,0,1]=4 12 B13R0.336 CCCNCCCCCCNCCC S393959 [1,0,0,0,0,0|2,0,1]=4 13 B13R0.336 OCCCCCCCCCCCCCl PH008321 [1,0,0,0,0,0|1,0,1]=3 14 B15R0.70 C=CCOCCCCCCCCCCCC PH008626 [0,1,0,0,0,0|1,0,0]=2 15 B15R0.70 CCCCCCCCCCCCCC[Hg]Br S835137 [0,1,0,0,0,0|1,0,1]=3 16 B15R0.70 CCCCCCCCCCCCCC[Hg]Cl S572527 [0,1,0,0,0,0|1,0,1]=3 17 B15R0.133 CCCCCCCC(=O)CCCCCCC S828408 [0,1,0,0,0,0|1,0,2]=4 18 B15R0.133 CCCCCCCC(N)CCCCCCC S540234 [0,1,0,0,0,0|1,0,1]=3 19 B15R0.133 CCCCCCCP(=O)CCCCCCC R465763 [0,1,0,0,0,0|2,0,1]=4 20 B15R0.149 CCCCCCCCC(=O)CCCCCC S543780 [0,1,0,0,0,0|1,0,2]=4 21 B15R0.164 CCCC/C=C\CCCCCCOC(=O)C R751197 [0,1,0,0,0,0|1,0,2]=4 22 B15R0.164 CCCCCCCCCCC/C=C/C(=O)C PH008562 [0,1,0,0,0,0|0,0,2]=3 23 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [0,1,0,0,0,0|1,0,0]=2 24 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,1,0,0,0,0|1,0,2]=4 25 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [0,1,0,0,0,0|1,0,0]=2 26 B15R0.322 CCCCCCCCCC(C)NCCCN PH000876 [0,1,0,0,0,0|2,0,1]=4 27 B15R0.366 CCCCCCCCCCCC(=O)CCN S236551 [0,1,0,0,0,0|1,0,2]=4 28 B12R0.5 CCCCCCCCCCCCN S825913 [2,0,0,0,0,0|1,0,0]=3 29 B12R0.5 CCCCCCCCCCCCN S825956 [2,0,0,0,0,0|1,0,0]=3 30 B12R0.5 CCCCCCCCCCCCN S826987 [2,0,0,0,0,0|1,0,0]=3 31 B12R0.5 CCCCCCCCCCSCC S546925 [2,0,0,0,0,0|1,0,0]=3 32 B12R0.5 CCCCCCCCNCCCN PH000443 [2,0,0,0,0,0|2,0,0]=4 33 B12R0.5 CCCCCCNCCCCCC S563226 [2,0,0,0,0,0|1,0,0]=3 34 B12R0.5 ICCCCCCCCCCCI S764493 [2,0,0,0,0,0|2,0,0]=4 35 B12R0.5 NCCCCCCCCCCCN CDS000080 [2,0,0,0,0,0|2,0,0]=4 36 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [1,1,0,0,0,0|0,0,2]=4 37 B14R0.337 CCCCCCCCCCCC([NH3+])CO L498653 [1,1,0,0,0,0|0,0,1]=3 38 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [1,1,0,0,0,0|2,0,0]=4 39 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [1,1,0,0,0,0|1,0,0]=3 40 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [1,1,0,0,0,0|0,0,0]=2 41 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [1,1,0,0,0,0|2,0,0]=4 42 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [1,1,0,0,0,0|1,0,1]=4 43 B16R0.61 CCCCCCCCCCCCS(=O)CCO S540129 [0,2,0,0,0,0|0,0,2]=4 44 B16R0.221 CCCCCCCCCCCCCC(=O)NN PH003665 [0,2,0,0,0,0|0,0,0]=2 45 B16R0.221 CCCCCCCCCCCCCC(N)CO R738093 [0,2,0,0,0,0|0,0,2]=4 46 B16R0.221 CCCCCCCCCCCCNC(=O)CC R343285 [0,2,0,0,0,0|1,0,0]=3 47 B16R0.221 CCCCCCCCCCCCNC(=O)CCl S383287 [0,2,0,0,0,0|1,0,0]=3 48 B16R0.221 CCCCCCCCCCCCOC(=O)CBr PH003659 [0,2,0,0,0,0|1,0,0]=3 49 B16R0.221 CCCCCCCCCCCCOC(=O)CN PH014175 [0,2,0,0,0,0|1,0,0]=3 50 B16R0.221 CCCCCCCCCCCCOC(=O)CS S559288 [0,2,0,0,0,0|1,0,0]=3 51 B16R0.274 CCCCCCCC/C=C/CCCOC(=O)C CDS011407 [0,2,0,0,0,0|0,0,2]=4 52 B16R0.274 CCCCCCCCCCCC=NNC(=O)C S903272 [0,2,0,0,0,0|1,0,1]=4 53 B16R0.274 CCCCCCCCCCCCCCB(O)O S831565 [0,2,0,0,0,0|0,0,2]=4 54 B16R0.274 CCCCCCCCCCCCCCC(=N)N PH012197 [0,2,0,0,0,0|1,0,0]=3 55 B16R0.274 CCCCCCCCCCCCOCC(=O)O S233773 [0,2,0,0,0,0|0,0,0]=2 56 B16R0.274 CCCCCCCCCCCCSCC(=O)O S233471 [0,2,0,0,0,0|0,0,0]=2 57 B16R0.303 CCCCCCCCCCCCCC#CCO PH007957 [0,2,0,0,0,0|0,0,2]=4 58 B16R0.303 CCCCCCCCCCCCNCCCC PH008445 [0,2,0,0,0,0|1,0,1]=4 59 B16R0.303 CCCCCCCCCCCCNCCCN PH000051 [0,2,0,0,0,0|1,0,1]=4 60 B16R0.303 CCCCCCCCCCCCOCCC#N S383473 [0,2,0,0,0,0|1,0,1]=4 61 B16R0.303 CCCCCCCCCCCCOCCCN S392081 [0,2,0,0,0,0|1,0,1]=4 62 B16R0.303 CCCCCCCCCCCCSCCC#N PH006177 [0,2,0,0,0,0|1,0,1]=4 63 B16R0.303 CCCCCCCCCCCCSCCCC S840947 [0,2,0,0,0,0|1,0,1]=4 64 B16R0.303 CCCCCCCCCCCCSCCCCl S840939 [0,2,0,0,0,0|1,0,1]=4 65 B16R0.303 CCCCCCCCCCCCSCCCN S403563 [0,2,0,0,0,0|1,0,1]=4 66 B16R0.303 CCCCCCCCCCCCSCCCO S572314 [0,2,0,0,0,0|0,0,2]=4 67 B16R0.661 C(=O)NCC(O)CCCCCCCCCCC S307998 [0,2,0,0,0,0|0,0,0]=2 68 B16R0.661 CCCCCCCCCCCC(O)CCCC S543896 [0,2,0,0,0,0|1,0,1]=4 69 B16R0.6603 CCCCCCCCCC(=O)CCCCCC S544086 [0,2,0,0,0,0|1,0,1]=4 70 B16R0.302 CCCCCCCCCCCC(=O)NC(=O)N S821063 [0,2,0,0,0,0|1,0,1]=4 71 B16R0.1188 CCCCCCCCCCCCNP(=O)(O)O PH012137 [0,2,0,0,0,0|2,0,0]=4 72 B16R0.1188 CCCCCCCCCCCCOP(=O)(O)O CDS001542 [0,2,0,0,0,0|2,0,0]=4 73 B16R0.1188 CCCCCCCCCCCCOP(=O)([O-])[O-] CDS000572 [0,2,0,0,0,0|2,0,0]=4 74 B16R0.1188 CCCCCCCCCCCCOS(=O)(=O)C S672564 [0,2,0,0,0,0|2,0,0]=4 75 B16R0.3288 NC(=O)CCCCCCCCCCC[N+](=O)[O-] T152382 [0,2,0,0,0,0|2,0,0]=4 76 B14R1.247 O=C1CCCCCCCCCCC1=O T209082 [1,0,0,1,0,0|1,0,1]=4 77 B14R1.247 O=C1CCCCCCCCCCC1Br S371076 [1,0,0,1,0,0|1,0,0]=3 78 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [1,0,0,1,0,0|1,0,0]=3 79 B14R1.247 OC1CCCCCCCCCCC1Cl S307475 [1,0,0,1,0,0|1,0,1]=4 80 B14R1.247 OC1CCCCCCCCCCC1O S427101 [1,0,0,1,0,0|1,0,1]=4 81 B14R1.845 CNC1CCCCCCCCCCC1 S428485 [1,0,0,1,0,0|1,0,1]=4 82 B14R1.845 OCC1CCCCCCCCCCC1 R278785 [1,0,0,1,0,0|0,0,1]=3 83 B16R1.402 O=C1CCCCCCCCCCC=CC1Br T231843 [0,1,0,1,0,0|0,0,2]=4 84 B16R1.18167 CC(=O)CC1CCCCCCCCCCC1 R395730 [0,1,0,1,0,0|0,0,0]=2 85 B16R1.14962 CCOC(=O)C1CCCCCCCCC1=O T168440 [0,1,0,1,0,0|1,0,1]=4 86 B16R2.69 O=C1CCCCCC1CN2CCCCC2 R662453 [0,0,0,2,0,0|1,0,0]=3 87 B16R2.69 O=C1CCCCCC1CN2CCCCC2 S234672 [0,0,0,2,0,0|1,0,0]=3 88 B16R2.46059 C=CC12CCCCCCCCCCC1O2 R239097 [0,0,0,2,0,0|2,0,0]=4