0 B12R0.5 C(=O)OCCCCCCCOC=O T177385 [0,0,0,0,0,0|2,0,1]=3 1 B12R0.5 CCCCCCCCCCCCN S825913 [0,0,0,0,0,0|2,0,1]=3 2 B12R0.5 CCCCCCCCCCCCN S825956 [0,0,0,0,0,0|2,0,1]=3 3 B12R0.5 CCCCCCCCCCCCN S826987 [0,0,0,0,0,0|2,0,1]=3 4 B12R0.5 CCCCCCCCCCSC#N S345245 [0,0,0,0,0,0|1,1,1]=3 5 B12R0.5 CCCCCCCCCCSCC S546925 [0,0,0,0,0,0|1,1,1]=3 6 B12R0.5 CCCCCCCCNCCCN PH000443 [0,0,0,0,0,0|3,0,1]=4 7 B12R0.5 CCCCCCCCSCCC#N S236233 [0,0,0,0,0,0|3,0,1]=4 8 B12R0.5 CCCCCCNCCCCCC S563226 [0,0,0,0,0,0|3,0,1]=4 9 B12R0.5 ICCCCCCCCCCCI S764493 [0,0,0,0,0,0|3,0,1]=4 10 B12R0.5 NCCCCCCCCCCCN CDS000080 [0,0,0,0,0,0|3,0,1]=4 11 B11R0.3 CCCCCCCCCCC#N R750212 [1,0,0,0,0,0|1,0,1]=3 12 B11R0.3 CCCCCCCCCCSC S540161 [1,0,0,0,0,0|0,1,1]=3 13 B11R0.3 CCCCCCCCCC[Hg]Cl S572586 [1,0,0,0,0,0|2,0,0]=3 14 B11R0.3 CCCCCCCCCSCC S547158 [1,0,0,0,0,0|1,1,1]=4 15 B11R0.3 CCCCCCCCNCCN PH000414 [1,0,0,0,0,0|2,0,1]=4 16 B11R0.3 CCCCCCCCNCCN S235881 [1,0,0,0,0,0|2,0,1]=4 17 B11R0.3 CCCCCCCCNCCS PH012947 [1,0,0,0,0,0|1,1,1]=4 18 B11R0.3 COCCCCCCCCOC S344400 [1,0,0,0,0,0|1,0,1]=3 19 B13R0.54 C=CCCCCCCCCOC(=O)C PH011353 [0,1,0,0,0,0|0,0,2]=3 20 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [0,1,0,0,0,0|0,0,0]=1 21 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [0,1,0,0,0,0|2,0,0]=3 22 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [0,1,0,0,0,0|2,0,0]=3 23 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [0,1,0,0,0,0|2,0,0]=3 24 B13R0.54 CCCCOCCOCCOC(=O)N PH007315 [0,1,0,0,0,0|2,0,0]=3 25 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [0,1,0,0,0,0|2,0,0]=3 26 B13R0.147 CCCCCCCCCCC([NH3+])CO L498645 [0,1,0,0,0,0|1,0,2]=4 27 B13R0.165 CCCCCCC(C)CCCCCC PH007361 [0,1,0,0,0,0|2,0,1]=4 28 B13R0.165 CCCCCCC(O)CCCCCC S544213 [0,1,0,0,0,0|2,0,1]=4 29 B13R0.165 CCOCCCC(Br)CCCOCC S809624 [0,1,0,0,0,0|2,0,1]=4 30 B13R0.336 CCCCCCCCCCCCC#N S450065 [0,1,0,0,0,0|2,0,1]=4 31 B13R0.336 CCCCCCCCCCNCCN PH000736 [0,1,0,0,0,0|2,0,1]=4 32 B13R0.336 CCCCCCCCCCOCC#N S240419 [0,1,0,0,0,0|1,0,1]=3 33 B13R0.336 OC/C=C/CCCCCCCCCBr S881554 [0,1,0,0,0,0|2,0,1]=4 34 B13R0.336 OCCCCCCCCCCCCCl PH008321 [0,1,0,0,0,0|1,0,2]=4 35 B13R1.28 CCCCCCCC1CCCCC1 S412422 [0,0,0,1,0,0|2,0,1]=4 36 B13R1.279 OC1C=CCCCCCCCCC1 T203130 [0,0,0,1,0,0|3,0,0]=4 37 B13R1.603 CCC1CCCCCCCCC1=O T168572 [0,0,0,1,0,0|1,0,0]=2 38 B13R1.654 CCCCCCCC1CCCC1=O S362212 [0,0,0,1,0,0|1,0,0]=2 39 B13R1.2883 N1CCCCCCCCCCCC1 S457582 [0,0,0,1,0,0|2,0,1]=4 40 B10R0.71 C#CCCCCCCCCC CDS001229 [2,0,0,0,0,0|0,0,2]=4 41 B10R0.71 CCCCCCCCCCF S570354 [2,0,0,0,0,0|1,0,0]=3 42 B10R0.71 CCCCCCCCSCC S570656 [2,0,0,0,0,0|1,0,1]=4 43 B10R0.71 CCCCCCCSCCO S362220 [2,0,0,0,0,0|1,0,0]=3 44 B10R0.71 CCCCCCNCCCC OTV000454 [2,0,0,0,0,0|1,0,1]=4 45 B10R0.71 CCCCCCOCCCN S392022 [2,0,0,0,0,0|2,0,0]=4 46 B10R0.71 CCCCCNCCCCC S503770 [2,0,0,0,0,0|1,0,1]=4 47 B10R0.71 COCCCCCCCCN PH012543 [2,0,0,0,0,0|1,0,1]=4 48 B10R0.71 ICCCCCCCCCI S764507 [2,0,0,0,0,0|2,0,0]=4 49 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [2,0,0,0,0,0|2,0,0]=4 50 B12R0.234 C=CCCCCCCCCC(=O)[O-] CDS003850 [1,1,0,0,0,0|0,0,2]=4 51 B12R0.234 CC(=O)NCCCCCCCCN S233641 [1,1,0,0,0,0|2,0,0]=4 52 B12R0.234 CCCCCCCCCCC(=N)N PH012196 [1,1,0,0,0,0|1,0,0]=3 53 B12R0.234 CCCCCCCCCNC(=S)N PH008429 [1,1,0,0,0,0|1,1,0]=4 54 B12R0.234 CCCCCCCCCOC(=O)C S364258 [1,1,0,0,0,0|0,0,0]=2 55 B12R0.234 CCCCCCCCCSC(=N)N PH011951 [1,1,0,0,0,0|1,1,0]=4 56 B12R0.234 CCCCCCCCNCC(=O)N PH010602 [1,1,0,0,0,0|1,0,0]=3 57 B12R0.234 CCCCCCCCOCC(=O)O PH010016 [1,1,0,0,0,0|1,0,0]=3 58 B12R0.234 N#CCCCCCCCCC(=O)O S367591 [1,1,0,0,0,0|1,0,1]=4 59 B12R0.248 CCCCCCCCCC([NH3+])CO L498637 [1,1,0,0,0,0|0,0,2]=4 60 B14R0.305 O=C(O)CCCCCCCCC(O)CO S489425 [0,2,0,0,0,0|2,0,0]=4 61 B14R0.337 CCCCCCCCCCCC(=O)CC S543985 [0,2,0,0,0,0|1,0,0]=3 62 B14R0.337 CCCCCCCCCCOC(=O)CCl S381594 [0,2,0,0,0,0|0,0,0]=2 63 B14R0.340 CCCCCCCCCCC(N)C(=O)O PH003648 [0,2,0,0,0,0|1,0,0]=3 64 B14R0.340 CCCCCCCCCCC(O)C(=O)O S742805 [0,2,0,0,0,0|1,0,0]=3 65 B14R0.344 CCCCCCCCC(C)CCC(=O)O S874531 [0,2,0,0,0,0|1,0,0]=3 66 B14R0.344 CCCCCCCCS(=O)CCC(=O)O R395420 [0,2,0,0,0,0|2,0,0]=4 67 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [0,2,0,0,0,0|1,0,0]=3 68 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [0,2,0,0,0,0|2,0,0]=4 69 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [0,2,0,0,0,0|1,0,0]=3 70 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [0,2,0,0,0,0|1,1,0]=4 71 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [0,2,0,0,0,0|1,0,1]=4 72 B14R0.392 CCCCCCCCCCCOCCO CDS018221 [0,2,0,0,0,0|0,0,2]=4 73 B14R0.392 CCCCCCCCCCOCCC#N PH003688 [0,2,0,0,0,0|1,0,1]=4 74 B14R0.392 CCOCCCCCCCCCOCC S842664 [0,2,0,0,0,0|1,0,1]=4 75 B12R1.8 C(=O)OCCCC1CCCCO1 T177490 [1,0,0,1,0,0|1,0,0]=3 76 B12R1.8 CCCCCCC1CCCCC1 S415766 [1,0,0,1,0,0|1,0,1]=4 77 B12R1.37 C(=O)OCCCCC1CCCO1 T177369 [1,0,0,1,0,0|1,0,0]=3 78 B12R1.150 O=C1CCCCCCCCC1=O T209074 [1,0,0,1,0,0|1,0,1]=4 79 B12R1.150 O=C1CCCCCCCCC1O S116742 [1,0,0,1,0,0|1,0,0]=3 80 B12R1.169 CCCC1CCCCC1OCC T183857 [1,0,0,1,0,0|1,0,1]=4 81 B12R1.410 CCC1CCCCCCCCC1 T168122 [1,0,0,1,0,0|1,0,1]=4 82 B12R1.550 C1CCCCCCCCCCC1 S436402 [1,0,0,1,0,0|1,0,1]=4 83 B14R1.96 COC1CCCCC1CCCC(=O)O PH007942 [0,1,0,1,0,0|2,0,0]=4 84 B14R1.422 NC(=O)CCCCCC1CCCCC1 L159425 [0,1,0,1,0,0|1,0,0]=3 85 B14R1.422 O=C(O)CCCCCC1CCCCC1 PH003785 [0,1,0,1,0,0|1,0,0]=3 86 B14R1.6414 O=C(O)C1=CCCCCCCCCC1 S434426 [0,1,0,1,0,0|1,0,1]=4 87 B14R1.6414 O=C(O)C1CCCCCCCCCC1 S435244 [0,1,0,1,0,0|1,0,0]=3 88 B14R1.247 O=C1CCCCCCCCCCC1=O T209082 [0,1,0,1,0,0|1,0,0]=3 89 B14R1.247 O=C1CCCCCCCCCCC1Br S371076 [0,1,0,1,0,0|1,0,0]=3 90 B14R1.247 O=C1CCCCCCCCCCC1O S565679 [0,1,0,1,0,0|1,0,0]=3 91 B14R1.845 C#CC1=CCCCCCCCCCC1 L169749 [0,1,0,1,0,0|2,0,0]=4 92 B14R1.845 N#CC1=CCCCCCCCCCC1 T197475 [0,1,0,1,0,0|2,0,0]=4 93 B14R1.845 ON=C1CCCCCCCCCCC1 S931969 [0,1,0,1,0,0|1,0,1]=4 94 B14R2.24 O=C1CCCCC1C2CCCCC2 CDS000224 [0,0,0,2,0,0|1,0,0]=3 95 B14R2.24 O=C1OCCCN1C2CCNCC2 PH016834 [0,0,0,2,0,0|2,0,0]=4 96 B14R2.381 O=C1CCCCCC12CCCCC2 T164453 [0,0,0,2,0,0|1,0,0]=3 97 B14R2.396 O=C1CCCCCCC12CCCC2 T164437 [0,0,0,2,0,0|1,0,0]=3 98 B14R2.4612 O=C1CCCCC12CCCCCC2 T164380 [0,0,0,2,0,0|1,0,0]=3