0 B12R0.5 C=CCCCCCCCCCCC SBB009033 [0,0,0,0,0,0|1,0,0]=1 1 B12R0.5 CCC#CCCCCCCCCO SBB008814 [0,0,0,0,0,0|0,0,4]=4 2 B12R0.5 CCCCCCCCCCCC=O SBB059874 [0,0,0,0,0,0|0,0,0]=0 3 B12R0.5 CCCCCCCCCCCCBr SBB059941 [0,0,0,0,0,0|1,0,1]=2 4 B12R0.5 CCCCCCCCCCCCCl SBB059959 [0,0,0,0,0,0|1,0,1]=2 5 B12R0.5 CCCCCCCCCCCCF SBB090835 [0,0,0,0,0,0|1,0,1]=2 6 B12R0.5 CCCCCCCCCCCCN SBB007640 [0,0,0,0,0,0|1,0,1]=2 7 B12R0.5 CCCCCCCCCCCCN SBB059988 [0,0,0,0,0,0|1,0,1]=2 8 B12R0.5 CCCCCCCCCCCCO SBB008734 [0,0,0,0,0,0|0,0,2]=2 9 B12R0.5 CCCCCCCCCCCCS SBB060132 [0,0,0,0,0,0|0,1,1]=2 10 B12R0.5 CCCCCCCCCCCNC SBB059830 [0,0,0,0,0,0|2,0,0]=2 11 B12R0.5 CCCCCCCCCCNC=O SBB061177 [0,0,0,0,0,0|1,0,0]=1 12 B12R0.5 CCCCCCCCCSCCO SBB019265 [0,0,0,0,0,0|1,0,2]=3 13 B12R0.5 CCCCCCCCNCCCC SBB059768 [0,0,0,0,0,0|2,0,1]=3 14 B12R0.5 CCCCCCCCNCCOC SBB059794 [0,0,0,0,0,0|3,0,0]=3 15 B12R0.5 CCCCCCNCCCCCC SBB059818 [0,0,0,0,0,0|2,0,1]=3 16 B12R0.5 CCCCCCOCCCCCC SBB061195 [0,0,0,0,0,0|2,0,1]=3 17 B12R0.5 CCCCCCOCCOCCCl SBB059968 [0,0,0,0,0,0|3,0,1]=4 18 B12R0.5 CCCCCCOCCOCCO SBB060179 [0,0,0,0,0,0|2,0,2]=4 19 B12R0.5 CCCCCCSCCCCCC SBB061018 [0,0,0,0,0,0|2,0,1]=3 20 B12R0.5 NCCCCCCCCCCCC SBB003344 [0,0,0,0,0,0|1,0,1]=2 21 B12R0.5 OCCCCCCCCCCCBr SBB061556 [0,0,0,0,0,0|1,0,2]=3 22 B12R0.5 [NH2+](CCCC)CCCCCCCC SBB061639 [0,0,0,0,0,0|2,0,1]=3 23 B11R0.3 C#CCCCCCCCCCO SBB009008 [1,0,0,0,0,0|0,0,3]=4 24 B11R0.3 C=CCCCCCCCCCBr SBB059242 [1,0,0,0,0,0|1,0,1]=3 25 B11R0.3 C=CCCCCCCCCCC SBB059886 [1,0,0,0,0,0|0,0,1]=2 26 B11R0.3 C=CCCCCCCCCCO SBB009050 [1,0,0,0,0,0|1,0,1]=3 27 B11R0.3 CCCCCCCCCCC#N SBB060054 [1,0,0,0,0,0|1,0,1]=3 28 B11R0.3 CCCCCCCCCCC=O SBB059873 [1,0,0,0,0,0|0,0,0]=1 29 B11R0.3 CCCCCCCCCCCBr SBB059940 [1,0,0,0,0,0|1,0,0]=2 30 B11R0.3 CCCCCCCCCCCCl SBB059958 [1,0,0,0,0,0|1,0,0]=2 31 B11R0.3 CCCCCCCCCCCI SBB061359 [1,0,0,0,0,0|1,0,0]=2 32 B11R0.3 CCCCCCCCCCCO SBB059909 [1,0,0,0,0,0|0,0,1]=2 33 B11R0.3 CCCCCCCCCCNC SBB059819 [1,0,0,0,0,0|1,0,1]=3 34 B11R0.3 CCCCCCCCCOC=O SBB060304 [1,0,0,0,0,0|1,0,0]=2 35 B11R0.3 CCCCCCCCNCCC SBB059839 [1,0,0,0,0,0|1,0,1]=3 36 B11R0.3 CCCCCCCCNCCO SBB056741 [1,0,0,0,0,0|1,0,1]=3 37 B11R0.3 CCCCCCCCOCCCl SBB060220 [1,0,0,0,0,0|2,0,0]=3 38 B11R0.3 CCCCCCCCOCCN SBB071652 [1,0,0,0,0,0|2,0,0]=3 39 B11R0.3 CCCCCCCCOCCO SBB059919 [1,0,0,0,0,0|1,0,1]=3 40 B11R0.3 CCCCCCCCSCCO SBB013612 [1,0,0,0,0,0|1,0,1]=3 41 B11R0.3 CCCCCCCCSCCS SBB061350 [1,0,0,0,0,0|1,1,0]=3 42 B11R0.3 CCCCCCCNCCCC SBB059767 [1,0,0,0,0,0|1,0,1]=3 43 B11R0.3 CCCCCSCCOCCO SBB060445 [1,0,0,0,0,0|2,0,1]=4 44 B11R0.3 CCCCNCCOCCCC SBB056702 [1,0,0,0,0,0|2,0,1]=4 45 B11R0.3 CCCCSCCSCCCC SBB061309 [1,0,0,0,0,0|2,0,1]=4 46 B11R0.3 CCSCCCCCCSCC SBB057107 [1,0,0,0,0,0|2,0,1]=4 47 B11R0.3 ClCCCCCCCCCCCl SBB061063 [1,0,0,0,0,0|2,0,0]=3 48 B11R0.3 OCCCCCCCCCCBr SBB059278 [1,0,0,0,0,0|1,0,1]=3 49 B11R0.3 OCCCCCCCCCCO SBB008880 [1,0,0,0,0,0|1,0,1]=3 50 B11R0.3 SCCCCCCCCCCS SBB066557 [1,0,0,0,0,0|1,1,0]=3 51 B11R0.3 [NH2+](CCCC)CCCCCCC SBB061641 [1,0,0,0,0,0|1,0,1]=3 52 B13R0.54 CCCCCCCCCCCC(=O)Cl SBB060016 [0,1,0,0,0,0|0,0,0]=1 53 B13R0.54 CCCCCCCCCCCC(=O)O SBB060023 [0,1,0,0,0,0|0,0,0]=1 54 B13R0.54 CCCCCCCCCCCC(N)=O SBB061051 [0,1,0,0,0,0|0,0,0]=1 55 B13R0.54 CCCCCCCCCCCN(C)C SBB061365 [0,1,0,0,0,0|2,0,0]=3 56 B13R0.54 CCCCCCCCCCNC(N)=S SBB017790 [0,1,0,0,0,0|1,1,0]=3 57 B13R0.54 CCCCCCCCCCOC(C)=O SBB058677 [0,1,0,0,0,0|1,0,0]=2 58 B13R0.54 CCCCCCCCSCCC(=O)O SBB000583 [0,1,0,0,0,0|1,0,0]=2 59 B13R0.54 CCCCSCCCCCCC(=O)O SBB001713 [0,1,0,0,0,0|1,0,0]=2 60 B13R0.54 NCCCCCCCCCCC(=O)O SBB058716 [0,1,0,0,0,0|1,0,0]=2 61 B13R0.54 O=C(O)CCCCCCCCCCBr SBB061375 [0,1,0,0,0,0|1,0,0]=2 62 B13R0.147 CCCCCCCCCCC(=O)OC SBB060594 [0,1,0,0,0,0|2,0,1]=4 63 B13R0.147 CCCCCCCCCCC(Br)CBr SBB060500 [0,1,0,0,0,0|1,0,1]=3 64 B13R0.147 CCCCCCCCCCC(Cl)CCl SBB060454 [0,1,0,0,0,0|1,0,1]=3 65 B13R0.147 CCCCCCCCOCC(O)CCl SBB059974 [0,1,0,0,0,0|2,0,1]=4 66 B13R0.147 CCCCCCCCOCC(O)CO SBB060187 [0,1,0,0,0,0|1,0,2]=4 67 B13R0.147 COC(=O)CCCCCCCCC=O SBB061580 [0,1,0,0,0,0|1,0,1]=3 68 B13R0.336 BrCCCCCCCCCCCCBr SBB060824 [0,1,0,0,0,0|1,0,1]=3 69 B13R0.336 C=CCCCCCCCCCCCC SBB008940 [0,1,0,0,0,0|1,0,0]=2 70 B13R0.336 C=CCSCCCCCCCCCC SBB061595 [0,1,0,0,0,0|1,0,0]=2 71 B13R0.336 CCCCCCCCCCCCC#N SBB016935 [0,1,0,0,0,0|1,0,1]=3 72 B13R0.336 CCCCCCCCCCCCCCl SBB059960 [0,1,0,0,0,0|1,0,1]=3 73 B13R0.336 CCCCCCCCCCCCCN SBB070384 [0,1,0,0,0,0|1,0,1]=3 74 B13R0.336 CCCCCCCCCCCCCO SBB080806 [0,1,0,0,0,0|0,0,2]=3 75 B13R0.336 CCCCCCCCCCNCCC SBB059835 [0,1,0,0,0,0|1,0,1]=3 76 B13R0.336 CCCCCCCCCCNCCO SBB059780 [0,1,0,0,0,0|0,0,2]=3 77 B13R0.336 CCCCCCCCCCOCCCl SBB060221 [0,1,0,0,0,0|1,0,1]=3 78 B13R0.336 CCCCCCCCCCOCCO SBB060175 [0,1,0,0,0,0|0,0,2]=3 79 B13R0.336 CCCCCCCCCCSCCO SBB019381 [0,1,0,0,0,0|0,0,2]=3 80 B13R0.336 CCCCCCCOCCOCCCl SBB056726 [0,1,0,0,0,0|2,0,1]=4 81 B13R0.336 CCCCCCCSCCOCCO SBB060446 [0,1,0,0,0,0|1,0,2]=4 82 B13R0.336 CCCCCCSSCCCCCC SBB061209 [0,1,0,0,0,0|2,0,1]=4 83 B13R0.336 ClCCCCCCCCCCCCCl SBB060823 [0,1,0,0,0,0|1,0,1]=3 84 B13R0.336 N(C)CCCCCCCCCCCC SBB058820 [0,1,0,0,0,0|1,0,1]=3 85 B13R0.336 NCCCCCCCCCCCCN SBB058723 [0,1,0,0,0,0|1,0,1]=3 86 B13R0.336 OCCCCCCCCCCCCO SBB060740 [0,1,0,0,0,0|0,0,2]=3 87 B13R0.336 [NH2+](CCCC)CCCCCCCCC SBB061638 [0,1,0,0,0,0|1,0,1]=3 88 B13R1.28 CCCCCCNC1CCCCC1 SBB059771 [0,0,0,1,0,0|2,0,1]=4 89 B13R1.279 NC1CCCCCCCCCCC1 SBB003726 [0,0,0,1,0,0|1,0,1]=3 90 B13R1.279 O=C1CCCCCCCCCCC1 SBB060076 [0,0,0,1,0,0|0,0,0]=1 91 B13R1.279 O=C1CCCCCCCCCCO1 SBB061611 [0,0,0,1,0,0|1,0,0]=2 92 B13R1.279 OC1CCCCCCCCCCC1 SBB060734 [0,0,0,1,0,0|0,0,2]=3 93 B13R1.659 CCCCCCCCOCC1CO1 SBB060099 [0,0,0,1,0,0|1,0,2]=4 94 B10R0.71 C=CCCCCCCCCBr SBB059351 [2,0,0,0,0,0|1,0,1]=4 95 B10R0.71 C=CCCCCCCCCC SBB009051 [2,0,0,0,0,0|0,0,1]=3 96 B10R0.71 CCCCCCCCCC=O SBB058676 [2,0,0,0,0,0|0,0,0]=2 97 B10R0.71 CCCCCCCCCCBr SBB008838 [2,0,0,0,0,0|1,0,0]=3 98 B10R0.71 CCCCCCCCCCCl SBB059957 [2,0,0,0,0,0|1,0,0]=3 99 B10R0.71 CCCCCCCCCCF SBB087464 [2,0,0,0,0,0|1,0,0]=3 100 B10R0.71 CCCCCCCCCCO SBB059908 [2,0,0,0,0,0|0,0,1]=3 101 B10R0.71 CCCCCCCCCNC SBB059836 [2,0,0,0,0,0|1,0,0]=3 102 B10R0.71 CCCCCCCCN=C=O SBB068604 [2,0,0,0,0,0|1,0,1]=4 103 B10R0.71 CCCCCCCCNC=O SBB061176 [2,0,0,0,0,0|1,0,0]=3 104 B10R0.71 CCCCCCCCOCC SBB061155 [2,0,0,0,0,0|1,0,0]=3 105 B10R0.71 CCCCCCCOCCCl SBB060219 [2,0,0,0,0,0|2,0,0]=4 106 B10R0.71 CCCCCCCOCCO SBB060174 [2,0,0,0,0,0|1,0,1]=4 107 B10R0.71 CCCCCCCSCCO SBB019264 [2,0,0,0,0,0|1,0,1]=4 108 B10R0.71 CCCCCCNCCCC SBB059766 [2,0,0,0,0,0|1,0,0]=3 109 B10R0.71 CCCCCSCCCCC SBB060112 [2,0,0,0,0,0|1,0,0]=3 110 B10R0.71 NCCCCCCCCCN SBB058794 [2,0,0,0,0,0|2,0,0]=4 111 B10R0.71 OCCCCCCCCCO SBB008482 [2,0,0,0,0,0|1,0,1]=4 112 B10R0.71 SCCCCCCCCCS SBB066560 [2,0,0,0,0,0|1,1,0]=4 113 B10R0.71 [NH2+](CCCC)CCCCCC SBB061637 [2,0,0,0,0,0|1,0,0]=3 114 B12R0.1 CCCCCCCCC(O)CCC SBB059911 [1,1,0,0,0,0|0,0,1]=3 115 B12R0.47 CCCCCCC(O)CCCCC SBB059913 [1,1,0,0,0,0|0,0,1]=3 116 B12R0.206 CCCCCCCC(O)CCCC SBB059912 [1,1,0,0,0,0|0,0,1]=3 117 B12R0.234 C#CCCCCCCCCC(=O)O SBB008483 [1,1,0,0,0,0|0,0,2]=4 118 B12R0.234 C=CCCCCCCCCC(=O)Cl SBB009003 [1,1,0,0,0,0|0,0,2]=4 119 B12R0.234 C=CCCCCCCCCC(=O)O SBB009049 [1,1,0,0,0,0|0,0,2]=4 120 B12R0.234 CCCCCCCCCCC(=O)Cl SBB060536 [1,1,0,0,0,0|0,0,0]=2 121 B12R0.234 CCCCCCCCCCC(=O)O SBB058709 [1,1,0,0,0,0|0,0,0]=2 122 B12R0.234 CCCCCCCCCCC(C)O SBB060451 [1,1,0,0,0,0|0,0,1]=3 123 B12R0.234 CCCCCCCCCCN(C)C SBB060244 [1,1,0,0,0,0|1,0,1]=4 124 B12R0.234 CCCCCCCCCOC(C)=O SBB060586 [1,1,0,0,0,0|1,0,0]=3 125 B12R0.234 CCCCCCCCOCC(C)O SBB061010 [1,1,0,0,0,0|1,0,1]=4 126 B12R0.248 CCCCCCCCCC(C)C=O SBB060149 [1,1,0,0,0,0|0,0,0]=2 127 B12R0.248 CCCCCCCCCC(O)CC SBB059910 [1,1,0,0,0,0|0,0,1]=3 128 B14R0.391 CCCCCCCCOC(=O)CC(C)=O SBB060041 [0,2,0,0,0,0|1,0,1]=4 129 B14R0.393 CCCCCCCCCCN(C)CCO SBB061606 [0,2,0,0,0,0|0,0,2]=4 130 B14R0.393 CCCCCCCCCCS(=O)CCO SBB001718 [0,2,0,0,0,0|0,0,2]=4 131 B14R0.68 O=C(O)CCCCCCCCCC(=O)O SBB069138 [0,2,0,0,0,0|1,0,1]=4 132 B14R0.88 CCCCCCCCCCOS(=O)(=O)[O-] SBB007683 [0,2,0,0,0,0|2,0,0]=4 133 B14R0.305 O=C(O)CCCCCCCCC(O)CO SBB056632 [0,2,0,0,0,0|1,0,0]=3 134 B14R0.337 CCCCCCCCCCCC(=O)NN SBB056837 [0,2,0,0,0,0|0,0,0]=2 135 B14R0.337 CCCCCCCCCCCC(=O)OC SBB058684 [0,2,0,0,0,0|0,0,0]=2 136 B14R0.337 CCCCCCCCCCCC(Cl)CCl SBB060214 [0,2,0,0,0,0|1,0,1]=4 137 B14R0.337 CCCCCCCCCCOC(=O)CC SBB056766 [0,2,0,0,0,0|1,0,0]=3 138 B14R0.337 CCCCCCCCCCOC(=O)CCl SBB060034 [0,2,0,0,0,0|1,0,0]=3 139 B14R0.337 COC(=O)CCCCCCCCCCCl SBB072738 [0,2,0,0,0,0|1,0,0]=3 140 B14R0.344 CCCCCCCCS(=O)CCC(=O)O SBB001707 [0,2,0,0,0,0|1,0,0]=3 141 B14R0.394 CCCCCCCCCCCCC(=O)O SBB069518 [0,2,0,0,0,0|0,0,0]=2 142 B14R0.394 CCCCCCCCCCCCN(C)C SBB059992 [0,2,0,0,0,0|1,0,1]=4 143 B14R0.394 CCCCCCCCCCCOC(C)=O SBB060587 [0,2,0,0,0,0|0,0,0]=2 144 B14R0.394 CCCCCCCCSCCSC(=N)N SBB013618 [0,2,0,0,0,0|2,0,0]=4 145 B14R0.394 NCCCCCCCCCCCC(=O)O SBB058890 [0,2,0,0,0,0|0,0,0]=2 146 B14R0.394 O=C(O)CCCCCCCCCCCBr SBB061618 [0,2,0,0,0,0|0,0,0]=2 147 B14R0.394 O=C(O)CCCCCCCCCCCO SBB061512 [0,2,0,0,0,0|0,0,0]=2 148 B14R0.394 [NH+](C)(C)CCCCCCCCCCCC SBB061538 [0,2,0,0,0,0|1,0,1]=4 149 B14R0.392 C=CCCCCCCCCCCCCC SBB015112 [0,2,0,0,0,0|1,0,0]=3 150 B14R0.392 CCCCCCCCCCCCCC#N SBB061688 [0,2,0,0,0,0|1,0,1]=4 151 B14R0.392 CCCCCCCCCCCCCCBr SBB059942 [0,2,0,0,0,0|1,0,1]=4 152 B14R0.392 CCCCCCCCCCCCCCCl SBB059961 [0,2,0,0,0,0|1,0,1]=4 153 B14R0.392 CCCCCCCCCCCCCCN SBB059989 [0,2,0,0,0,0|1,0,1]=4 154 B14R0.392 CCCCCCCCCCCCCCO SBB060166 [0,2,0,0,0,0|0,0,2]=4 155 B14R0.392 CCCCCCCCCCCCCCS SBB060133 [0,2,0,0,0,0|0,1,1]=4 156 B14R0.392 CCCCCCCCCCCCN=C=S SBB061301 [0,2,0,0,0,0|0,1,1]=4 157 B14R0.392 CCCCCCCCCCCCNCC SBB059805 [0,2,0,0,0,0|1,0,1]=4 158 B14R0.392 CCCCCCCCCCCCSCC SBB061292 [0,2,0,0,0,0|0,1,1]=4 159 B14R0.392 CCCCCCCCCCCNCCC SBB059806 [0,2,0,0,0,0|1,0,1]=4 160 B14R0.392 CCCCCCCCCCCOCCO SBB061507 [0,2,0,0,0,0|0,0,2]=4 161 B14R0.392 CCCCCCCCCCOCCC#N SBB060055 [0,2,0,0,0,0|1,0,1]=4 162 B14R0.392 CCCCCCCCCNCCCCC SBB059807 [0,2,0,0,0,0|1,0,1]=4 163 B14R0.392 CCCCCCCCNCCCCCC SBB059809 [0,2,0,0,0,0|1,0,1]=4 164 B14R0.392 CCCCCCCCOCCOCCO SBB060180 [0,2,0,0,0,0|0,0,2]=4 165 B14R0.392 CCCCCCCCOCCOCCS SBB056736 [0,2,0,0,0,0|0,1,1]=4 166 B14R0.392 CCCCCCCCSCCOCCO SBB057123 [0,2,0,0,0,0|0,0,2]=4 167 B14R0.392 CCCCCCCNCCCCCCC SBB059808 [0,2,0,0,0,0|1,0,1]=4 168 B14R0.392 CCCCCCCOCCCCCCC SBB061311 [0,2,0,0,0,0|1,0,1]=4 169 B14R0.392 CCCCCCCSCCCCCCC SBB060113 [0,2,0,0,0,0|1,0,1]=4 170 B14R0.392 [NH2+](C)CCCCCCCCCCCCC SBB059858 [0,2,0,0,0,0|1,0,1]=4 171 B14R0.392 [NH2+](CC)CCCCCCCCCCCC SBB061635 [0,2,0,0,0,0|1,0,1]=4 172 B14R0.392 [NH2+](CCC)CCCCCCCCCCC SBB059842 [0,2,0,0,0,0|1,0,1]=4 173 B14R0.392 [NH2+](CCCCC)CCCCCCCCC SBB059857 [0,2,0,0,0,0|1,0,1]=4 174 B12R1.8 CCCNCCC1=CCCCC1 SBB005743 [1,0,0,1,0,0|1,0,1]=4 175 B12R1.8 OCCCCNC1CCCCC1 SBB000173 [1,0,0,1,0,0|1,0,1]=4 176 B12R1.550 C1=CCCCCCCCCCC1 SBB059893 [1,0,0,1,0,0|0,0,1]=3 177 B12R1.550 C1CCCCCCCCCCC1 SBB060910 [1,0,0,1,0,0|0,0,1]=3 178 B14R1.26 CCCCCCCC1CCCC(=O)O1 SBB071496 [0,1,0,1,0,0|0,0,0]=2 179 B14R1.4408 O=C1CCCCCCCCCCCN1 SBB080680 [0,1,0,1,0,0|0,0,0]=2 180 B14R1.4728 CCCCCCCCC1CC1C(=O)O SBB001548 [0,1,0,1,0,0|0,0,0]=2 181 B14R1.6414 O=C(O)C1CCCCCCCCCC1 SBB069116 [0,1,0,1,0,0|0,0,0]=2 182 B14R1.123 CCCCCCCCN1CCCCC1 SBB061044 [0,1,0,1,0,0|1,0,1]=4 183 B14R1.123 CCCCCCCNC1CCCCC1 SBB059772 [0,1,0,1,0,0|1,0,1]=4 184 B14R2.24 NC1CCCCC1C2CCCCC2 SBB008585 [0,0,0,2,0,0|1,0,1]=4 185 B14R2.24 O=C1CCCCC1C2=CCCCC2 SBB007681 [0,0,0,2,0,0|0,0,2]=4 186 B14R2.24 O=C1CCCCC1C2CCCCC2 SBB007775 [0,0,0,2,0,0|0,0,0]=2 187 B14R2.30 O=C1CCCN1CC2CCCNC2 SBB010692 [0,0,0,2,0,0|2,0,0]=4 188 B14R2.2841 C1CCCCCC2OC2CCCC1 SBB060647 [0,0,0,2,0,0|0,0,2]=4