0 B3R0.1 C=CCN 68202 [0,0,0,0,0,0|2,0,1]=3 1 B3R0.1 C=CCS D88323 [0,0,0,0,0,0|1,0,1]=2 2 B3R0.1 CC#CC D88719 [0,0,0,0,0,0|2,0,2]=4 3 B3R0.1 CN=C=S P20003 [0,0,0,0,0,0|2,0,2]=4 4 B3R0.1 C\C=C/Br 23063 [0,0,0,0,0,0|2,0,2]=4 5 B3R0.1 C\C=C/Cl D89227 [0,0,0,0,0,0|2,0,2]=4 6 B3R0.1 C\C=C\Br D88739 [0,0,0,0,0,0|2,0,2]=4 7 B3R0.1 Cl\C=C/Cl D89638 [0,0,0,0,0,0|2,0,2]=4 8 B3R0.1 NCCCl D87646 [0,0,0,0,0,0|2,0,0]=2 9 B3R0.1 NCCF D87785 [0,0,0,0,0,0|2,0,0]=2 10 B3R0.1 NCCN D88914 [0,0,0,0,0,0|2,0,0]=2 11 B3R0.1 NCCS D88360 [0,0,0,0,0,0|1,0,0]=1 12 B2R0.1 CC[O-] F19542 [1,0,0,0,0,0|0,1,0]=2 13 B2R0.1 CC[O-] H12076 [1,0,0,0,0,0|0,1,0]=2 14 B2R0.1 CNC D90364 [1,0,0,0,0,0|2,0,0]=3 15 B2R0.1 CSC D89934 [1,0,0,0,0,0|2,0,0]=3 16 B2R0.1 C[Se]C T71107 [1,0,0,0,0,0|2,0,0]=3 17 B2R0.1 N#CO D91614 [1,0,0,0,0,0|1,1,1]=4 18 B2R0.1 N#CS D90694 [1,0,0,0,0,0|1,0,1]=3 19 B2R0.1 N#CS T72712 [1,0,0,0,0,0|1,0,1]=3 20 B2R0.1 N=CN A12064 [1,0,0,0,0,0|2,0,1]=4 21 B2R0.1 N=CN T73028 [1,0,0,0,0,0|2,0,1]=4 22 B2R0.1 O=C[O-] AC2230 [1,0,0,0,0,0|0,2,1]=4 23 B2R0.1 O=C[O-] D90640 [1,0,0,0,0,0|0,2,1]=4 24 B2R0.1 O=[Co][O-] H11983 [1,0,0,0,0,0|1,2,0]=4 25 B4R0.1 BrCC(Br)Br D92392 [0,1,0,0,0,0|2,0,0]=3 26 B4R0.1 C#C[C@H](C)Cl T70555 [0,1,0,0,0,0|2,0,1]=4 27 B4R0.1 C#C[C@H](C)N AB10370 [0,1,0,0,0,0|2,0,1]=4 28 B4R0.1 C=C(C)CC D91286 [0,1,0,0,0,0|2,0,1]=4 29 B4R0.1 C=C[C@H](C)Cl F11733 [0,1,0,0,0,0|2,0,1]=4 30 B4R0.1 CC(=O)CO S12357 [0,1,0,0,0,0|0,2,1]=4 31 B4R0.1 CC(=O)C[Hg+] C16200 [0,1,0,0,0,0|1,1,1]=4 32 B4R0.1 CC(C)CI H11266 [0,1,0,0,0,0|2,0,0]=3 33 B4R0.1 CC(C)CN D91216 [0,1,0,0,0,0|2,0,0]=3 34 B4R0.1 CC(C)NO AT14836 [0,1,0,0,0,0|2,1,0]=4 35 B4R0.1 CCC(=O)Br D91967 [0,1,0,0,0,0|1,1,1]=4 36 B4R0.1 CC[C@H](C)N D86790 [0,1,0,0,0,0|2,0,0]=3 37 B4R0.1 CC[Si](Cl)Cl D89935 [0,1,0,0,0,0|2,1,0]=4 38 B4R0.1 CSC(C)C D91165 [0,1,0,0,0,0|3,0,0]=4 39 B4R0.1 C[C@H](O)CBr D73281 [0,1,0,0,0,0|1,1,0]=3 40 B4R0.1 C[C@H](O)CN D91104 [0,1,0,0,0,0|1,1,0]=3 41 B4R0.1 N=C(N)CCl C11400 [0,1,0,0,0,0|2,0,1]=4 42 B4R0.1 NC(=O)CF A10407 [0,1,0,0,0,0|1,1,1]=4 43 B4R0.1 O=C(O)CI H11974 [0,1,0,0,0,0|1,1,1]=4 44 B4R0.1 O=C([O-])CO D90726 [0,1,0,0,0,0|0,2,1]=4 45 B4R0.1 O=CC(Cl)Cl D89627 [0,1,0,0,0,0|1,1,1]=4 46 B4R0.2 C#CCCC D91892 [0,1,0,0,0,0|2,0,0]=3 47 B4R0.2 C#COCC 29666 [0,1,0,0,0,0|2,0,1]=4 48 B4R0.2 C=CCC#N H10716 [0,1,0,0,0,0|2,0,1]=4 49 B4R0.2 C=CCC=C D91889 [0,1,0,0,0,0|2,0,1]=4 50 B4R0.2 C=CSCC D90486 [0,1,0,0,0,0|2,0,1]=4 51 B4R0.2 CC#CCC D91988 [0,1,0,0,0,0|2,0,1]=4 52 B4R0.2 CCCCC D91890 [0,1,0,0,0,0|2,0,0]=3 53 B4R0.2 CCCCN T70340 [0,1,0,0,0,0|2,0,0]=3 54 B4R0.2 CCCNN AC6659 [0,1,0,0,0,0|2,0,0]=3 55 B4R0.2 CCCOC D91344 [0,1,0,0,0,0|1,1,0]=3 56 B4R0.2 CCCON AC8673 [0,1,0,0,0,0|1,1,0]=3 57 B4R0.2 CCCSC D91585 [0,1,0,0,0,0|1,0,0]=2 58 B4R0.2 CCNCC D89660 [0,1,0,0,0,0|2,0,0]=3 59 B4R0.2 CCOC=N A11323 [0,1,0,0,0,0|2,0,1]=4 60 B4R0.2 CCSC#N D92318 [0,1,0,0,0,0|2,0,1]=4 61 B4R0.2 CCSCC W13859 [0,1,0,0,0,0|2,0,0]=3 62 B4R0.2 CNCC#N D91283 [0,1,0,0,0,0|2,0,1]=4 63 B4R0.2 CNCC#N D91284 [0,1,0,0,0,0|2,0,1]=4 64 B4R0.2 CSCCN F53618 [0,1,0,0,0,0|1,0,0]=2 65 B4R0.2 C\C=C/CBr D88665 [0,1,0,0,0,0|2,0,1]=4 66 B4R0.2 C\C=C\CC D91989 [0,1,0,0,0,0|2,0,1]=4 67 B4R0.2 C\C=C\CCl D89204 [0,1,0,0,0,0|2,0,1]=4 68 B4R0.2 C\C=C\CO 41794 [0,1,0,0,0,0|1,1,1]=4 69 B4R0.2 ClCCCCl D89645 [0,1,0,0,0,0|2,0,0]=3 70 B4R0.2 ClCSCCl T70824 [0,1,0,0,0,0|2,0,0]=3 71 B4R0.2 Cl\C=C/CCl D78377 [0,1,0,0,0,0|2,0,1]=4 72 B4R0.2 FCCCF F10308 [0,1,0,0,0,0|2,0,0]=3 73 B4R0.2 N#CCCN AT19970 [0,1,0,0,0,0|2,0,0]=3 74 B4R0.2 N#CSCCl D92464 [0,1,0,0,0,0|2,0,1]=4 75 B4R0.2 NCCCN D88819 [0,1,0,0,0,0|2,0,0]=3 76 B4R0.2 NCCCO D88258 [0,1,0,0,0,0|1,1,0]=3 77 B4R0.2 OCC#CI AT14264 [0,1,0,0,0,0|1,1,1]=4 78 B4R1.1 C1COC1 D92348 [0,0,0,1,0,0|1,1,0]=3 79 B4R1.1 C1CSC1 D92349 [0,0,0,1,0,0|1,0,0]=2 80 B4R1.2 NC1CC1 AT18321 [0,0,0,1,0,0|2,0,0]=3 81 B1R0.1 CN D95294 [2,0,0,0,0,0|1,0,0]=3 82 B1R0.1 C[Re+6] D91479 [2,0,0,0,0,0|1,0,0]=3 83 B1R0.1 [13CH3]O 41445 [2,0,0,0,0,0|0,1,0]=3 84 B3R0.2 C=C(C)Cl D89355 [1,1,0,0,0,0|1,0,1]=4 85 B3R0.2 CC(=O)I D88212 [1,1,0,0,0,0|0,1,1]=4 86 B3R0.2 CC(=O)[O-] AC2627 [1,1,0,0,0,0|0,1,1]=4 87 B3R0.2 CC(=O)[O-] D74533 [1,1,0,0,0,0|0,1,1]=4 88 B3R0.2 CC(C)N D91217 [1,1,0,0,0,0|1,0,0]=3 89 B3R0.2 CC(C)[Mg+] F20330 [1,1,0,0,0,0|1,0,0]=3 90 B3R0.2 CC(C)[O-] T72084 [1,1,0,0,0,0|0,1,0]=3 91 B3R0.2 CC(C)[O-] T72816 [1,1,0,0,0,0|0,1,0]=3 92 B3R0.2 CC(O)=S A11392 [1,1,0,0,0,0|0,0,2]=4 93 B3R0.2 C[Pt+](C)C F10278 [1,1,0,0,0,0|2,0,0]=4 94 B3R0.2 C[S+](C)C D92490 [1,1,0,0,0,0|2,0,0]=4 95 B3R0.2 C[Si](Cl)Cl D89641 [1,1,0,0,0,0|1,1,0]=4 96 B3R0.2 C[SnH2+](C)C H11332 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.1 C#CCC(C)C D91298 [0,2,0,0,0,0|2,0,0]=4 98 B5R0.1 C#CC[C@H](C)O F16209 [0,2,0,0,0,0|1,1,0]=4 99 B5R0.1 CC(=O)CCN 89829 [0,2,0,0,0,0|1,1,0]=4 100 B5R0.1 CC(C)CCCl D89213 [0,2,0,0,0,0|2,0,0]=4 101 B5R0.1 CC(C)CCI D91070 [0,2,0,0,0,0|2,0,0]=4 102 B5R0.1 CC(C)CCN D91075 [0,2,0,0,0,0|2,0,0]=4 103 B5R0.1 CC(C)CCS D91090 [0,2,0,0,0,0|1,0,0]=3 104 B5R0.1 CCOC(C)C D90509 [0,2,0,0,0,0|2,0,0]=4 105 B5R0.1 CCSC(C)C D90463 [0,2,0,0,0,0|2,0,0]=4 106 B5R0.1 CN(C)CCCl D88148 [0,2,0,0,0,0|2,0,0]=4 107 B5R0.1 CN(C)CCO A11060 [0,2,0,0,0,0|1,1,0]=4 108 B5R0.1 COC[C@H](C)N 88101 [0,2,0,0,0,0|1,1,0]=4 109 B5R0.1 COC[C@H](C)O E72455 [0,2,0,0,0,0|0,2,0]=4 110 B5R0.1 C[C@H](O)CCN C80087 [0,2,0,0,0,0|1,1,0]=4 111 B5R0.1 NC(=O)CCCl S12033 [0,2,0,0,0,0|1,1,0]=4 112 B5R0.3 C=C[C@@H](C)CC D91359 [0,2,0,0,0,0|2,0,0]=4 113 B5R0.3 CC[C@H](C)CCl D89366 [0,2,0,0,0,0|2,0,0]=4 114 B5R0.3 CC[C@H](C)OC D88882 [0,2,0,0,0,0|1,1,0]=4 115 B5R0.3 CC[C@H](Cl)CCl D89631 [0,2,0,0,0,0|2,0,0]=4 116 B5R0.3 CC[C@H](S)CS D89045 [0,2,0,0,0,0|0,0,0]=2 117 B5R0.3 C[C@@H](CO)CBr D76160 [0,2,0,0,0,0|1,1,0]=4 118 B5R0.3 ClC[C@H](Br)CBr D89298 [0,2,0,0,0,0|2,0,0]=4 119 B5R0.3 N#C[C@@H](Br)CBr F17522 [0,2,0,0,0,0|2,0,0]=4 120 B5R0.3 OC(CF)CF 96887 [0,2,0,0,0,0|1,1,0]=4 121 B5R0.3 O[C@@H](CF)CCl 94770 [0,2,0,0,0,0|1,1,0]=4 122 B5R0.4 CCC(C)(C)C D89700 [0,2,0,0,0,0|2,0,0]=4 123 B5R0.4 CCC(C)(C)Cl D89214 [0,2,0,0,0,0|2,0,0]=4 124 B5R0.4 CCC(C)(C)[NH3+] D88364 [0,2,0,0,0,0|2,0,0]=4 125 B5R0.4 CCC(C)(Cl)Cl D89782 [0,2,0,0,0,0|2,0,0]=4 126 B5R0.4 C[Si](C)(C)CS T71963 [0,2,0,0,0,0|1,1,0]=4 127 B5R0.4 ClCC(Cl)(Cl)Cl D92380 [0,2,0,0,0,0|2,0,0]=4 128 B5R0.4 FC(F)(Br)CBr H11747 [0,2,0,0,0,0|2,0,0]=4 129 B5R0.4 FC(F)(F)CS AT13672 [0,2,0,0,0,0|1,0,0]=3 130 B5R0.5 CC(Cl)C(C)Cl D89633 [0,2,0,0,0,0|2,0,0]=4 131 B5R0.5 C[C@H](Cl)C(Cl)Cl D92379 [0,2,0,0,0,0|2,0,0]=4 132 B5R0.2 C#CCCC#N 74906 [0,2,0,0,0,0|2,0,0]=4 133 B5R0.2 C=CCCC=C F14840 [0,2,0,0,0,0|2,0,0]=4 134 B5R0.2 C=CCOCC D88369 [0,2,0,0,0,0|2,0,0]=4 135 B5R0.2 C=COCCC A10930 [0,2,0,0,0,0|1,1,0]=4 136 B5R0.2 C=COCCCl D89212 [0,2,0,0,0,0|1,1,0]=4 137 B5R0.2 CC#CCCC D90866 [0,2,0,0,0,0|2,0,0]=4 138 B5R0.2 CC#CCCO D92016 [0,2,0,0,0,0|1,1,0]=4 139 B5R0.2 CCC#CCC D90867 [0,2,0,0,0,0|2,0,0]=4 140 B5R0.2 CCC#CCCl T72112 [0,2,0,0,0,0|2,0,0]=4 141 B5R0.2 CCCCC#N 28441 [0,2,0,0,0,0|2,0,0]=4 142 B5R0.2 CCCCCI D91072 [0,2,0,0,0,0|2,0,0]=4 143 B5R0.2 CCCCOC D91343 [0,2,0,0,0,0|1,1,0]=4 144 B5R0.2 CCCCSC T71148 [0,2,0,0,0,0|1,0,0]=3 145 B5R0.2 CCCC[NH2+]C D91287 [0,2,0,0,0,0|2,0,0]=4 146 B5R0.2 CCCN=C=S D91136 [0,2,0,0,0,0|1,0,1]=4 147 B5R0.2 CCCOCC D90426 [0,2,0,0,0,0|1,1,0]=4 148 B5R0.2 CCCSCC H10827 [0,2,0,0,0,0|1,0,0]=3 149 B5R0.2 CCCSSC D91531 [0,2,0,0,0,0|1,0,0]=3 150 B5R0.2 CCC\C=N/O D88680 [0,2,0,0,0,0|1,1,0]=4 151 B5R0.2 CCOCCBr D95434 [0,2,0,0,0,0|1,1,0]=4 152 B5R0.2 CCOCC[NH3+] D90462 [0,2,0,0,0,0|1,1,0]=4 153 B5R0.2 CC[Se][Se]CC T71152 [0,2,0,0,0,0|2,0,0]=4 154 B5R0.2 CC\C=C/CC D90855 [0,2,0,0,0,0|2,0,0]=4 155 B5R0.2 CC\C=C/CO 23141 [0,2,0,0,0,0|1,1,0]=4 156 B5R0.2 CC\C=C\CC D82999 [0,2,0,0,0,0|2,0,0]=4 157 B5R0.2 CSCCC=O A10691 [0,2,0,0,0,0|0,1,0]=3 158 B5R0.2 C\C=C\CCC D90853 [0,2,0,0,0,0|2,0,0]=4 159 B5R0.2 ClC\C=C/CCl D72448 [0,2,0,0,0,0|2,0,0]=4 160 B5R0.2 N#CCCCO D77639 [0,2,0,0,0,0|1,1,0]=4 161 B5R0.2 NCC#CCCl AT17756 [0,2,0,0,0,0|2,0,0]=4 162 B5R0.2 S=C=NCCCl D89498 [0,2,0,0,0,0|1,0,1]=4 163 B5R0.2 SCCCCS D88698 [0,2,0,0,0,0|0,0,0]=2 164 B3R1.1 C1CS1 D90441 [1,0,0,1,0,0|0,0,0]=2 165 B5R1.2 OC1CNC1 S11377 [0,1,0,1,0,0|1,1,0]=4 166 B5R1.3 CC[C@H]1CO1 D89036 [0,1,0,1,0,0|1,1,0]=4 167 B5R1.3 FC[C@H]1CO1 AT22387 [0,1,0,1,0,0|1,1,0]=4 168 B5R1.3 NCC1CC1 AT12997 [0,1,0,1,0,0|2,0,0]=4 169 B5R1.3 OCC1CC1 F10303 [0,1,0,1,0,0|1,1,0]=4 170 B5R1.4 C[C@@H]1O[C@@H]1C D85879 [0,1,0,1,0,0|1,1,0]=4 171 B5R1.5 CC1(C)CS1 D91159 [0,1,0,1,0,0|1,0,0]=3 172 B5R1.5 CC1(N)CC1 W10114 [0,1,0,1,0,0|2,0,0]=4