0 B14R0.394 CCCCCCCCCCCCC(=O)O SBB069518 [0,0,0,0,0,0|0,0,0]=0 1 B14R0.394 CCCCCCCCCCCCN(C)C SBB059992 [0,0,0,0,0,0|3,0,0]=3 2 B14R0.394 CCCCCCCCCCCOC(C)=O SBB060587 [0,0,0,0,0,0|2,0,0]=2 3 B14R0.394 CCCCCCCCSCCSC(=N)N SBB013618 [0,0,0,0,0,0|4,0,0]=4 4 B14R0.394 NCCCCCCCCCCCC(=O)O SBB058890 [0,0,0,0,0,0|1,0,0]=1 5 B14R0.394 O=C(O)CCCCCCCCCCCBr SBB061618 [0,0,0,0,0,0|1,0,0]=1 6 B14R0.394 O=C(O)CCCCCCCCCCCO SBB061512 [0,0,0,0,0,0|1,0,0]=1 7 B14R0.394 [NH+](C)(C)CCCCCCCCCCCC SBB061538 [0,0,0,0,0,0|3,0,0]=3 8 B13R0.54 CCCCCCCCCCCC(=O)Cl SBB060016 [1,0,0,0,0,0|1,0,0]=2 9 B13R0.54 CCCCCCCCCCCC(=O)O SBB060023 [1,0,0,0,0,0|0,0,0]=1 10 B13R0.54 CCCCCCCCCCCC(N)=O SBB061051 [1,0,0,0,0,0|1,0,0]=2 11 B13R0.54 CCCCCCCCCCCN(C)C SBB061365 [1,0,0,0,0,0|3,0,0]=4 12 B13R0.54 CCCCCCCCCCNC(N)=S SBB017790 [1,0,0,0,0,0|2,1,0]=4 13 B13R0.54 CCCCCCCCCCOC(C)=O SBB058677 [1,0,0,0,0,0|2,0,0]=3 14 B13R0.54 CCCCCCCCSCCC(=O)O SBB000583 [1,0,0,0,0,0|1,0,0]=2 15 B13R0.54 CCCCSCCCCCCC(=O)O SBB001713 [1,0,0,0,0,0|1,0,0]=2 16 B13R0.54 NCCCCCCCCCCC(=O)O SBB058716 [1,0,0,0,0,0|1,0,0]=2 17 B13R0.54 O=C(O)CCCCCCCCCCBr SBB061375 [1,0,0,0,0,0|1,0,0]=2 18 B13R0.336 BrCCCCCCCCCCCCBr SBB060824 [1,0,0,0,0,0|2,0,1]=4 19 B13R0.336 C=CCCCCCCCCCCCC SBB008940 [1,0,0,0,0,0|1,0,0]=2 20 B13R0.336 C=CCSCCCCCCCCCC SBB061595 [1,0,0,0,0,0|2,0,0]=3 21 B13R0.336 CCCCCCCCCCCCC#N SBB016935 [1,0,0,0,0,0|1,0,1]=3 22 B13R0.336 CCCCCCCCCCCCCCl SBB059960 [1,0,0,0,0,0|1,0,1]=3 23 B13R0.336 CCCCCCCCCCCCCN SBB070384 [1,0,0,0,0,0|1,0,1]=3 24 B13R0.336 CCCCCCCCCCCCCO SBB080806 [1,0,0,0,0,0|0,0,1]=2 25 B13R0.336 CCCCCCCCCCNCCC SBB059835 [1,0,0,0,0,0|2,0,1]=4 26 B13R0.336 CCCCCCCCCCNCCO SBB059780 [1,0,0,0,0,0|1,0,1]=3 27 B13R0.336 CCCCCCCCCCOCCCl SBB060221 [1,0,0,0,0,0|2,0,1]=4 28 B13R0.336 CCCCCCCCCCOCCO SBB060175 [1,0,0,0,0,0|1,0,1]=3 29 B13R0.336 CCCCCCCCCCSCCO SBB019381 [1,0,0,0,0,0|1,0,1]=3 30 B13R0.336 CCCCCCCSCCOCCO SBB060446 [1,0,0,0,0,0|2,0,1]=4 31 B13R0.336 ClCCCCCCCCCCCCCl SBB060823 [1,0,0,0,0,0|2,0,1]=4 32 B13R0.336 N(C)CCCCCCCCCCCC SBB058820 [1,0,0,0,0,0|2,0,0]=3 33 B13R0.336 NCCCCCCCCCCCCN SBB058723 [1,0,0,0,0,0|2,0,1]=4 34 B13R0.336 OCCCCCCCCCCCCO SBB060740 [1,0,0,0,0,0|1,0,1]=3 35 B13R0.336 [NH2+](CCCC)CCCCCCCCC SBB061638 [1,0,0,0,0,0|2,0,1]=4 36 B15R0.69 CCCCCCCCCOC(=O)CC(C)=O SBB060043 [0,1,0,0,0,0|2,0,1]=4 37 B15R0.81 CCCCCCCCCCCCC(Br)CBr SBB060501 [0,1,0,0,0,0|2,0,1]=4 38 B15R0.81 CCCCCCCCCCCCC(Cl)CCl SBB060508 [0,1,0,0,0,0|2,0,1]=4 39 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O SBB069512 [0,1,0,0,0,0|1,0,1]=3 40 B15R0.164 CCCCCCCCCCCCCC(=O)Cl SBB058688 [0,1,0,0,0,0|1,0,0]=2 41 B15R0.164 CCCCCCCCCCCCCC(=O)O SBB060024 [0,1,0,0,0,0|0,0,0]=1 42 B15R0.164 CCCCCCCCCCCCCC(N)=O SBB061050 [0,1,0,0,0,0|1,0,0]=2 43 B15R0.164 CCCCCCCCCCCCNC(N)=O SBB007955 [0,1,0,0,0,0|1,0,0]=2 44 B15R0.164 CCCCCCCCCCCCOC(C)=O SBB060308 [0,1,0,0,0,0|1,0,0]=2 45 B15R0.164 CCCCCCCCCCCCSC(=N)N SBB051618 [0,1,0,0,0,0|2,0,0]=3 46 B15R0.164 CCCCCCCCCCCOCC(=O)O SBB061423 [0,1,0,0,0,0|0,0,0]=1 47 B15R0.164 CCCCCCCCCCSCCC(=O)O SBB001708 [0,1,0,0,0,0|0,0,0]=1 48 B15R0.164 CCCCCCCCSCCCCC(=O)O SBB001710 [0,1,0,0,0,0|0,0,0]=1 49 B15R0.164 CCCCCCCSCCCCCC(=O)O SBB061388 [0,1,0,0,0,0|0,0,0]=1 50 B15R0.222 O=C(O)CCCCCCCCCCC(=O)O SBB060281 [0,1,0,0,0,0|1,0,1]=3 51 B15R0.252 CCCCCCCCCCCCP(=O)(O)O SBB057480 [0,1,0,0,0,0|1,0,0]=2 52 B15R0.252 CCCCCCCCCCCC[N+](C)(C)C SBB060105 [0,1,0,0,0,0|3,0,0]=4 53 B15R1.9199 CCCCCCCCCCCCC1CO1 SBB061568 [0,0,0,1,0,0|1,0,1]=3 54 B12R0.5 C=CCCCCCCCCCCC SBB009033 [2,0,0,0,0,0|0,0,1]=3 55 B12R0.5 CCC#CCCCCCCCCO SBB008814 [2,0,0,0,0,0|0,0,2]=4 56 B12R0.5 CCCCCCCCCCCC=O SBB059874 [2,0,0,0,0,0|0,0,0]=2 57 B12R0.5 CCCCCCCCCCCCBr SBB059941 [2,0,0,0,0,0|1,0,0]=3 58 B12R0.5 CCCCCCCCCCCCCl SBB059959 [2,0,0,0,0,0|1,0,0]=3 59 B12R0.5 CCCCCCCCCCCCF SBB090835 [2,0,0,0,0,0|1,0,0]=3 60 B12R0.5 CCCCCCCCCCCCN SBB007640 [2,0,0,0,0,0|1,0,0]=3 61 B12R0.5 CCCCCCCCCCCCN SBB059988 [2,0,0,0,0,0|1,0,0]=3 62 B12R0.5 CCCCCCCCCCCCO SBB008734 [2,0,0,0,0,0|0,0,0]=2 63 B12R0.5 CCCCCCCCCCCCS SBB060132 [2,0,0,0,0,0|0,1,0]=3 64 B12R0.5 CCCCCCCCCCCNC SBB059830 [2,0,0,0,0,0|1,0,1]=4 65 B12R0.5 CCCCCCCCCCNC=O SBB061177 [2,0,0,0,0,0|1,0,0]=3 66 B12R0.5 CCCCCCCCCSCCO SBB019265 [2,0,0,0,0,0|1,0,0]=3 67 B12R0.5 CCCCCCCCNCCCC SBB059768 [2,0,0,0,0,0|1,0,1]=4 68 B12R0.5 CCCCCCNCCCCCC SBB059818 [2,0,0,0,0,0|1,0,1]=4 69 B12R0.5 CCCCCCOCCCCCC SBB061195 [2,0,0,0,0,0|1,0,1]=4 70 B12R0.5 CCCCCCOCCOCCO SBB060179 [2,0,0,0,0,0|2,0,0]=4 71 B12R0.5 CCCCCCSCCCCCC SBB061018 [2,0,0,0,0,0|1,0,1]=4 72 B12R0.5 NCCCCCCCCCCCC SBB003344 [2,0,0,0,0,0|1,0,0]=3 73 B12R0.5 OCCCCCCCCCCCBr SBB061556 [2,0,0,0,0,0|1,0,0]=3 74 B12R0.5 [NH2+](CCCC)CCCCCCCC SBB061639 [2,0,0,0,0,0|1,0,1]=4 75 B12R0.234 C#CCCCCCCCCC(=O)O SBB008483 [2,0,0,0,0,0|0,0,2]=4 76 B12R0.234 C=CCCCCCCCCC(=O)O SBB009049 [2,0,0,0,0,0|0,0,2]=4 77 B12R0.234 CCCCCCCCCCC(=O)Cl SBB060536 [2,0,0,0,0,0|1,0,0]=3 78 B12R0.234 CCCCCCCCCCC(=O)O SBB058709 [2,0,0,0,0,0|0,0,0]=2 79 B12R0.234 CCCCCCCCCCC(C)O SBB060451 [2,0,0,0,0,0|1,0,1]=4 80 B12R0.234 CCCCCCCCCOC(C)=O SBB060586 [2,0,0,0,0,0|2,0,0]=4 81 B14R0.68 O=C(O)CCCCCCCCCC(=O)O SBB069138 [1,1,0,0,0,0|1,0,1]=4 82 B14R0.305 O=C(O)CCCCCCCCC(O)CO SBB056632 [1,1,0,0,0,0|1,0,0]=3 83 B14R0.337 CCCCCCCCCCCC(=O)NN SBB056837 [1,1,0,0,0,0|1,0,0]=3 84 B14R0.337 CCCCCCCCCCCC(=O)OC SBB058684 [1,1,0,0,0,0|0,0,0]=2 85 B14R0.337 CCCCCCCCCCOC(=O)CC SBB056766 [1,1,0,0,0,0|2,0,0]=4 86 B14R0.337 CCCCCCCCCCOC(=O)CCl SBB060034 [1,1,0,0,0,0|2,0,0]=4 87 B14R0.337 COC(=O)CCCCCCCCCCCl SBB072738 [1,1,0,0,0,0|1,0,0]=3 88 B14R0.344 CCCCCCCCS(=O)CCC(=O)O SBB001707 [1,1,0,0,0,0|1,0,0]=3 89 B14R0.392 C=CCCCCCCCCCCCCC SBB015112 [1,1,0,0,0,0|1,0,0]=3 90 B14R0.392 CCCCCCCCCCCCCC#N SBB061688 [1,1,0,0,0,0|1,0,1]=4 91 B14R0.392 CCCCCCCCCCCCCCBr SBB059942 [1,1,0,0,0,0|1,0,1]=4 92 B14R0.392 CCCCCCCCCCCCCCCl SBB059961 [1,1,0,0,0,0|1,0,1]=4 93 B14R0.392 CCCCCCCCCCCCCCN SBB059989 [1,1,0,0,0,0|1,0,1]=4 94 B14R0.392 CCCCCCCCCCCCCCO SBB060166 [1,1,0,0,0,0|0,0,1]=3 95 B14R0.392 CCCCCCCCCCCCCCS SBB060133 [1,1,0,0,0,0|0,1,1]=4 96 B14R0.392 CCCCCCCCCCCCN=C=S SBB061301 [1,1,0,0,0,0|0,1,1]=4 97 B14R0.392 CCCCCCCCCCCCNCC SBB059805 [1,1,0,0,0,0|1,0,1]=4 98 B14R0.392 CCCCCCCCCCCCSCC SBB061292 [1,1,0,0,0,0|1,0,1]=4 99 B14R0.392 CCCCCCCCCCCNCCC SBB059806 [1,1,0,0,0,0|1,0,1]=4 100 B14R0.392 CCCCCCCCCCCOCCO SBB061507 [1,1,0,0,0,0|0,0,1]=3 101 B14R0.392 CCCCCCCCCCOCCC#N SBB060055 [1,1,0,0,0,0|1,0,1]=4 102 B14R0.392 CCCCCCCCCNCCCCC SBB059807 [1,1,0,0,0,0|1,0,1]=4 103 B14R0.392 CCCCCCCCNCCCCCC SBB059809 [1,1,0,0,0,0|1,0,1]=4 104 B14R0.392 CCCCCCCCOCCOCCO SBB060180 [1,1,0,0,0,0|1,0,1]=4 105 B14R0.392 CCCCCCCCSCCOCCO SBB057123 [1,1,0,0,0,0|1,0,1]=4 106 B14R0.392 CCCCCCCNCCCCCCC SBB059808 [1,1,0,0,0,0|1,0,1]=4 107 B14R0.392 CCCCCCCOCCCCCCC SBB061311 [1,1,0,0,0,0|1,0,1]=4 108 B14R0.392 CCCCCCCSCCCCCCC SBB060113 [1,1,0,0,0,0|1,0,1]=4 109 B14R0.392 [NH2+](C)CCCCCCCCCCCCC SBB059858 [1,1,0,0,0,0|1,0,1]=4 110 B14R0.392 [NH2+](CC)CCCCCCCCCCCC SBB061635 [1,1,0,0,0,0|1,0,1]=4 111 B14R0.392 [NH2+](CCC)CCCCCCCCCCC SBB059842 [1,1,0,0,0,0|1,0,1]=4 112 B14R0.392 [NH2+](CCCCC)CCCCCCCCC SBB059857 [1,1,0,0,0,0|1,0,1]=4 113 B14R0.393 CCCCCCCCCCN(C)CCO SBB061606 [1,1,0,0,0,0|1,0,1]=4 114 B14R0.393 CCCCCCCCCCS(=O)CCO SBB001718 [1,1,0,0,0,0|1,0,1]=4 115 B16R0.302 CCCCCCCCCCOC(=O)CC(C)=O SBB060044 [0,2,0,0,0,0|1,0,1]=4 116 B16R0.221 CCCCCCCCCCCCCC(=O)NN SBB056978 [0,2,0,0,0,0|1,0,0]=3 117 B16R0.221 CCCCCCCCCCCCCC(=O)OC SBB058686 [0,2,0,0,0,0|0,0,0]=2 118 B16R0.221 CCCCCCCCCCCCNC(=O)CCl SBB056860 [0,2,0,0,0,0|1,0,0]=3 119 B16R0.221 CCCCCCCCCCCCOC(=O)CBr SBB060036 [0,2,0,0,0,0|1,0,0]=3 120 B16R0.221 CCCCCCCCCCCCOC(=O)CCl SBB060035 [0,2,0,0,0,0|1,0,0]=3 121 B16R0.3292 CCCCCCCCCCCCC(C)(O)CC SBB061331 [0,2,0,0,0,0|1,0,1]=4 122 B16R0.274 CCCCCCCCCCSCCSC(=N)N SBB013619 [0,2,0,0,0,0|2,0,0]=4 123 B16R0.1188 CCCCCCCCCCCCOS(=O)(=O)[O-] SBB060993 [0,2,0,0,0,0|1,0,1]=4 124 B14R1.26 CCCCCCCC1CCCC(=O)O1 SBB071496 [1,0,0,1,0,0|0,0,0]=2 125 B14R1.4408 O=C1CCCCCCCCCCCN1 SBB080680 [1,0,0,1,0,0|1,0,0]=3 126 B14R1.4728 CCCCCCCCC1CC1C(=O)O SBB001548 [1,0,0,1,0,0|0,0,0]=2 127 B14R1.6414 O=C(O)C1CCCCCCCCCC1 SBB069116 [1,0,0,1,0,0|0,0,0]=2 128 B16R1.18167 CC(=O)CC1CCCCCCCCCCC1 SBB001534 [0,1,0,1,0,0|1,0,0]=3 129 B16R1.8816 OC1CCCCCCCCCCCCCC1 SBB071438 [0,1,0,1,0,0|1,0,1]=4 130 B16R1.26164 O=C(O)CCC(=O)NC1CCCCCCC1 SBB051097 [0,1,0,1,0,0|1,0,1]=4 131 B16R1.1730 CCCCNC(=O)C1CCCCC1C(=O)O SBB051098 [0,1,0,1,0,0|1,0,1]=4 132 B16R2.161 O=C(O)CN1CCCC1C2CCCCC2 SBB026174 [0,0,0,2,0,0|1,0,0]=3