0 B4R1.2 C[C@H]1CN1 68557 [0,0,0,0,0,0|1,0,0]=1 1 B4R1.2 IC1CC1 AC5127 [0,0,0,0,0,0|2,0,0]=2 2 B5R1.3 ICC1CC1 P19124 [0,1,0,0,0,0|1,0,0]=2 3 B5R1.3 NNC1CC1 26649 [0,1,0,0,0,0|2,0,0]=3 4 B5R1.3 NNC1CC1 BL010354 [0,1,0,0,0,0|2,0,0]=3 5 B5R1.4 CC1CC1N 72192 [0,1,0,0,0,0|1,0,0]=2 6 B5R1.4 CC1CC1N 72742 [0,1,0,0,0,0|1,0,0]=2 7 B5R1.4 N[C@@H]1C[C@@H]1F D79320 [0,1,0,0,0,0|2,0,0]=3 8 B5R1.4 N[C@@H]1C[C@@H]1F P17919 [0,1,0,0,0,0|2,0,0]=3 9 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [0,1,0,0,0,0|2,0,0]=3 10 B5R1.4 N[C@H]1C[C@@H]1F CS3399 [0,1,0,0,0,0|2,0,0]=3 11 B5R1.4 N[C@H]1C[C@@H]1N P18270 [0,1,0,0,0,0|2,0,0]=3 12 B5R1.5 CC1(C)CN1 56316 [0,1,0,0,0,0|1,0,0]=2 13 B5R1.5 CC1(O)CC1 83778 [0,1,0,0,0,0|1,0,0]=2 14 B3R0.1 CCNN D79778 [0,0,1,0,0,0|2,0,0]=3 15 B3R0.1 CCON C13232 [0,0,1,0,0,0|1,0,0]=2 16 B3R0.1 C[Se][Se]C H10908 [0,0,1,0,0,0|1,1,0]=3 17 B3R0.1 ClCCI T71139 [0,0,1,0,0,0|2,0,0]=3 18 B3R0.1 NCCN A12036 [0,0,1,0,0,0|2,0,0]=3 19 B3R0.1 NCCN T72722 [0,0,1,0,0,0|2,0,0]=3 20 B3R0.2 CC(=O)[O-] AC2626 [0,0,1,0,0,0|1,0,2]=4 21 B3R0.2 CC(=O)[O-] D70195 [0,0,1,0,0,0|1,0,2]=4 22 B3R0.2 CC(=O)[O-] I11566 [0,0,1,0,0,0|1,0,2]=4 23 B3R0.2 CC(Br)Br D78418 [0,0,1,0,0,0|2,0,0]=3 24 B3R0.2 C[13C](=O)O 41422 [0,0,1,0,0,0|1,0,1]=3 25 B3R0.2 C[S+](C)C AC2631 [0,0,1,0,0,0|2,0,0]=3 26 B3R0.2 [13CH3]C(=O)O 41421 [0,0,1,0,0,0|1,0,1]=3 27 B5R1.2 C=C1COC1 P17999 [0,0,0,0,0,1|0,0,2]=3 28 B5R1.2 C[C@H]1CCN1 98100 [0,0,0,0,0,1|1,0,0]=2 29 B5R1.2 C[C@H]1CCN1 P21034 [0,0,0,0,0,1|1,0,0]=2 30 B5R1.2 ClC1CCC1 T70092 [0,0,0,0,0,1|2,0,0]=3 31 B5R1.2 ClC1CNC1 37968 [0,0,0,0,0,1|2,0,0]=3 32 B5R1.2 ClC1COC1 CS1986 [0,0,0,0,0,1|1,0,0]=2 33 B5R1.2 FC1CNC1 SC2901 [0,0,0,0,0,1|2,0,0]=3 34 B5R1.2 IC1CCC1 P17114 [0,0,0,0,0,1|2,0,0]=3 35 B5R1.2 NC1CSC1 39038 [0,0,0,0,0,1|1,1,0]=3 36 B5R1.2 SC1CNC1 38596 [0,0,0,0,0,1|2,0,0]=3 37 B5R1.2 SC1COC1 32902 [0,0,0,0,0,1|1,0,0]=2 38 B2R0.1 CNC T70981 [1,0,1,0,0,0|1,0,0]=3 39 B2R0.1 CNN C10129 [1,0,1,0,0,0|2,0,0]=4 40 B2R0.1 CSC D78287 [1,0,1,0,0,0|0,1,0]=3 41 B2R0.1 FCI AT16478 [1,0,1,0,0,0|2,0,0]=4 42 B4R0.1 C#C[C@H](C)N AB1311 [0,1,1,0,0,0|1,0,1]=4 43 B4R0.1 C#C[C@H](C)N F31055 [0,1,1,0,0,0|1,0,1]=4 44 B4R0.1 C=C[C@H](C)N 81150 [0,1,1,0,0,0|1,0,1]=4 45 B4R0.1 C=C[C@H](C)N C77628 [0,1,1,0,0,0|1,0,1]=4 46 B4R0.1 C=C[C@H](C)N N11410 [0,1,1,0,0,0|1,0,1]=4 47 B4R0.1 CC(C)CBr P19652 [0,1,1,0,0,0|1,0,0]=3 48 B4R0.1 CC[C@H](C)N 74047 [0,1,1,0,0,0|1,0,0]=3 49 B4R0.1 C[C@H](Br)CN F11189 [0,1,1,0,0,0|1,0,0]=3 50 B4R0.1 C[C@H](Br)CO W17591 [0,1,1,0,0,0|0,0,0]=2 51 B4R0.1 C[C@H](Cl)CN Y14715 [0,1,1,0,0,0|1,0,0]=3 52 B4R0.1 C[C@H](N)C#N I11084 [0,1,1,0,0,0|1,0,1]=4 53 B4R0.1 C[C@H](N)CF AC1136 [0,1,1,0,0,0|1,0,0]=3 54 B4R0.1 C[C@H](N)CF AC6177 [0,1,1,0,0,0|1,0,0]=3 55 B4R0.1 C\C=C(\C)Br D93160 [0,1,1,0,0,0|1,0,1]=4 56 B4R0.1 N=C(N)CO 20678 [0,1,1,0,0,0|1,0,1]=4 57 B4R0.1 NCC(=O)O A10882 [0,1,1,0,0,0|1,0,1]=4 58 B4R0.1 NCC(=O)O T72551 [0,1,1,0,0,0|1,0,1]=4 59 B4R0.1 NCC(F)F C16390 [0,1,1,0,0,0|2,0,0]=4 60 B4R0.2 BrCCCBr D77913 [0,1,1,0,0,0|1,0,0]=3 61 B4R0.2 BrCOCBr AC2225 [0,1,1,0,0,0|1,0,0]=3 62 B4R0.2 C#CCCCl C77663 [0,1,1,0,0,0|1,0,1]=4 63 B4R0.2 C#CCCI AC1965 [0,1,1,0,0,0|1,0,1]=4 64 B4R0.2 C#CCCN 31177 [0,1,1,0,0,0|1,0,1]=4 65 B4R0.2 C#CCCN 68194 [0,1,1,0,0,0|1,0,1]=4 66 B4R0.2 CCCCN T70838 [0,1,1,0,0,0|1,0,0]=3 67 B4R0.2 CCONC AT14498 [0,1,1,0,0,0|0,0,0]=2 68 B4R0.2 COCCI A50601 [0,1,1,0,0,0|0,0,0]=2 69 B4R0.2 CSCCN D73275 [0,1,1,0,0,0|0,1,0]=3 70 B4R0.2 NCCCF 61303 [0,1,1,0,0,0|1,0,0]=3 71 B4R0.2 NCCCN T70045 [0,1,1,0,0,0|1,0,0]=3 72 B4R0.2 NCCCS A11074 [0,1,1,0,0,0|0,1,0]=3 73 B4R0.2 OCCCO D77845 [0,1,1,0,0,0|0,0,0]=2 74 B4R0.2 OCCCS D78398 [0,1,1,0,0,0|0,0,0]=2 75 B4R0.2 SCCCBr 77989 [0,1,1,0,0,0|0,1,0]=3 76 B4R0.3 CC(C)(Br)Br T71108 [0,1,1,0,0,0|1,0,0]=3 77 B4R0.3 CP(C)(C)=O F20530 [0,1,1,0,0,0|1,0,1]=4 78 B4R0.3 CS(C)(=N)=O W15490 [0,1,1,0,0,0|1,0,1]=4 79 B4R0.3 C[N+](C)(C)C A11554 [0,1,1,0,0,0|2,0,0]=4 80 B4R0.3 C[N+](C)(C)[O-] A11929 [0,1,1,0,0,0|1,0,1]=4 81 B4R0.3 C[Si](C)(C)O 29085 [0,1,1,0,0,0|0,1,0]=3 82 B6R1.4 CC1NCC1F P20228 [0,1,0,0,0,1|1,0,0]=3 83 B6R1.4 CC1OCC1O P16543 [0,1,0,0,0,1|0,0,0]=2 84 B6R1.4 C[C@@H]1OCC1=O P16003 [0,1,0,0,0,1|0,0,0]=2 85 B6R1.4 C[C@H]1CCC1=O W18267 [0,1,0,0,0,1|1,0,0]=3 86 B6R1.4 C[C@H]1CNC1=O P20594 [0,1,0,0,0,1|1,0,0]=3 87 B6R1.4 C[C@H]1NC[C@@H]1F P20392 [0,1,0,0,0,1|1,0,0]=3 88 B6R1.4 C[C@H]1NC[C@@H]1O D79131 [0,1,0,0,0,1|1,0,0]=3 89 B6R1.4 C[C@H]1NC[C@@H]1O P18430 [0,1,0,0,0,1|1,0,0]=3 90 B6R1.4 NC1CCC1F P20418 [0,1,0,0,0,1|2,0,0]=4 91 B6R1.4 NC1CCC1O 94999 [0,1,0,0,0,1|2,0,0]=4 92 B6R1.4 N[C@@H]1CC[C@@H]1O P18786 [0,1,0,0,0,1|2,0,0]=4 93 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,1,0,0,0,1|2,0,0]=4 94 B6R1.4 OC1CCC1O D79179 [0,1,0,0,0,1|2,0,0]=4 95 B6R1.4 O[C@H]1CC[C@@H]1O P21043 [0,1,0,0,0,1|2,0,0]=4 96 B6R1.5 CC1CC(=O)C1 P12177 [0,1,0,0,0,1|1,0,0]=3 97 B6R1.5 CC1CC(N)C1 72358 [0,1,0,0,0,1|1,0,0]=3 98 B6R1.5 CN1CC(=O)C1 P15929 [0,1,0,0,0,1|2,0,0]=4 99 B6R1.5 CN1CC(Cl)C1 P18477 [0,1,0,0,0,1|2,0,0]=4 100 B6R1.5 CN1CC(N)C1 37022 [0,1,0,0,0,1|2,0,0]=4 101 B6R1.5 CN1CC(O)C1 37023 [0,1,0,0,0,1|2,0,0]=4 102 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,1,0,0,0,1|0,0,0]=2 103 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,1,0,0,0,1|1,0,0]=3 104 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,1,0,0,0,1|1,0,0]=3 105 B6R1.5 NC1CC(F)C1 80871 [0,1,0,0,0,1|2,0,0]=4 106 B6R1.5 NC1CC(N)C1 38579 [0,1,0,0,0,1|2,0,0]=4 107 B6R1.5 NN1CC(O)C1 P15912 [0,1,0,0,0,1|2,0,0]=4 108 B6R1.5 N[C@H]1C[C@@H](F)C1 P16188 [0,1,0,0,0,1|2,0,0]=4 109 B6R1.5 N[C@H]1C[C@@H](N)C1 38580 [0,1,0,0,0,1|2,0,0]=4 110 B6R1.5 N[C@H]1C[C@H](O)C1 31135 [0,1,0,0,0,1|2,0,0]=4 111 B6R1.5 O=C1CC(O)C1 P12929 [0,1,0,0,0,1|2,0,0]=4 112 B6R1.5 OC1CC(F)C1 80872 [0,1,0,0,0,1|2,0,0]=4 113 B6R1.5 OC1CC(O)C1 P18335 [0,1,0,0,0,1|2,0,0]=4 114 B6R1.5 O[C@H]1C[C@@H](O)C1 P20298 [0,1,0,0,0,1|2,0,0]=4 115 B6R1.5 O[C@H]1C[C@H](F)C1 38850 [0,1,0,0,0,1|2,0,0]=4 116 B6R1.6 BrC[C@H]1CCO1 28585 [0,1,0,0,0,1|0,0,0]=2 117 B6R1.6 BrC[C@H]1CCO1 D97141 [0,1,0,0,0,1|0,0,0]=2 118 B6R1.6 BrC[C@H]1CCO1 P21121 [0,1,0,0,0,1|0,0,0]=2 119 B6R1.6 C#C[C@@H]1CCO1 P18800 [0,1,0,0,0,1|0,0,1]=3 120 B6R1.6 CNC1CCC1 20929 [0,1,0,0,0,1|1,0,0]=3 121 B6R1.6 CSC1CNC1 37205 [0,1,0,0,0,1|1,0,0]=3 122 B6R1.6 FCC1CNC1 86811 [0,1,0,0,0,1|1,0,0]=3 123 B6R1.6 N#CC1CNC1 CS1269 [0,1,0,0,0,1|1,0,1]=4 124 B6R1.6 N#CC1COC1 81313 [0,1,0,0,0,1|0,0,1]=3 125 B6R1.6 N#C[C@@H]1CCN1 P18399 [0,1,0,0,0,1|1,0,1]=4 126 B6R1.6 NCC1CNC1 26899 [0,1,0,0,0,1|1,0,0]=3 127 B6R1.6 NC[C@H]1CCN1 20184 [0,1,0,0,0,1|1,0,0]=3 128 B6R1.6 NC[C@H]1CCO1 P20441 [0,1,0,0,0,1|0,0,0]=2 129 B6R1.6 NNC1CCC1 AB1362 [0,1,0,0,0,1|2,0,0]=4 130 B6R1.6 NNC1CCC1 BL010353 [0,1,0,0,0,1|2,0,0]=4 131 B6R1.6 NNC1CNC1 BL010350 [0,1,0,0,0,1|2,0,0]=4 132 B6R1.6 NNC1COC1 BL010351 [0,1,0,0,0,1|1,0,0]=3 133 B6R1.6 NNC1CSC1 BL010352 [0,1,0,0,0,1|1,1,0]=4 134 B6R1.6 O=CC1COC1 84841 [0,1,0,0,0,1|0,0,1]=3 135 B6R1.6 OCC1CNC1 65945 [0,1,0,0,0,1|1,0,0]=3 136 B6R1.6 OC[C@H]1CCN1 36269 [0,1,0,0,0,1|1,0,0]=3 137 B6R1.6 OC[C@H]1CCN1 38353 [0,1,0,0,0,1|1,0,0]=3 138 B6R1.6 OC[C@H]1CCN1 38354 [0,1,0,0,0,1|1,0,0]=3 139 B6R1.6 OC[C@H]1CCO1 26540 [0,1,0,0,0,1|0,0,0]=2 140 B6R1.6 OC[C@H]1CCO1 AT10832 [0,1,0,0,0,1|0,0,0]=2 141 B6R1.6 OC[C@H]1CCO1 P19736 [0,1,0,0,0,1|0,0,0]=2 142 B6R1.10 CC1(F)CNC1 88058 [0,1,0,0,0,1|1,0,0]=3 143 B6R1.10 CC1(N)CCC1 P10590 [0,1,0,0,0,1|1,0,0]=3 144 B6R1.10 CC1(N)CCC1 P10892 [0,1,0,0,0,1|1,0,0]=3 145 B6R1.10 CC1(N)COC1 52948 [0,1,0,0,0,1|0,0,0]=2 146 B6R1.10 CC1(N)CSC1 P16047 [0,1,0,0,0,1|0,1,0]=3 147 B6R1.10 CC1(O)CCC1 83777 [0,1,0,0,0,1|1,0,0]=3 148 B6R1.10 CC1(O)CNC1 54439 [0,1,0,0,0,1|1,0,0]=3 149 B6R1.10 CC1(O)CSC1 P15377 [0,1,0,0,0,1|0,1,0]=3 150 B6R1.3 BrC#CC1CC1 31752 [0,2,0,0,0,0|1,0,1]=4 151 B6R1.3 BrCCC1CC1 32177 [0,2,0,0,0,0|1,0,0]=3 152 B6R1.3 BrCC[C@H]1CO1 F20905 [0,2,0,0,0,0|0,0,0]=2 153 B6R1.3 C#CCC1CC1 70830 [0,2,0,0,0,0|1,0,0]=3 154 B6R1.3 CNCC1CC1 P11100 [0,2,0,0,0,0|1,0,0]=3 155 B6R1.3 ICCC1CC1 73383 [0,2,0,0,0,0|1,0,0]=3 156 B6R1.3 NNCC1CC1 P11241 [0,2,0,0,0,0|1,0,0]=3 157 B6R1.3 NOCC1CC1 59190 [0,2,0,0,0,0|1,0,0]=3 158 B6R1.3 O=CCC1CC1 P10743 [0,2,0,0,0,0|1,0,0]=3 159 B6R1.7 C#CC1(N)CC1 70853 [0,2,0,0,0,0|1,0,1]=4 160 B6R1.7 CC1(CN)CC1 W10016 [0,2,0,0,0,0|1,0,0]=3 161 B6R1.7 CC1(CO)N=N1 F18398 [0,2,0,0,0,0|2,0,0]=4 162 B6R1.7 C[C@]1(CO)CO1 95575 [0,2,0,0,0,0|0,0,0]=2 163 B6R1.7 NC1(CF)CC1 72945 [0,2,0,0,0,0|1,0,0]=3 164 B6R1.7 NC1(CO)CC1 32781 [0,2,0,0,0,0|1,0,0]=3 165 B6R1.7 NCC1(O)CC1 AC3228 [0,2,0,0,0,0|1,0,0]=3 166 B6R1.7 OCC1(F)CC1 72692 [0,2,0,0,0,0|1,0,0]=3 167 B6R1.7 OCC1(O)CC1 72268 [0,2,0,0,0,0|1,0,0]=3 168 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,2,0,0,0,0|1,0,0]=3 169 B6R1.8 OC[C@H]1C[C@@H]1F CS3459 [0,2,0,0,0,0|1,0,0]=3 170 B6R1.11 C[C@H](N)C1CC1 N10509 [0,2,0,0,0,0|1,0,0]=3 171 B6R1.11 C[C@H](N)C1CC1 W12229 [0,2,0,0,0,0|1,0,0]=3 172 B6R1.11 C[C@H](O)C1CC1 C77522 [0,2,0,0,0,0|1,0,0]=3 173 B6R1.11 C[C@H](O)C1CC1 C77523 [0,2,0,0,0,0|1,0,0]=3 174 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,2,0,0,0,0|0,0,1]=3 175 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,2,0,0,0,0|0,0,1]=3 176 B6R1.11 O=[S@]([O-])C1CC1 29996 [0,2,0,0,0,0|2,0,0]=4 177 B6R1.9 CC1(C)C[C@@H]1N 69330 [0,2,0,0,0,0|1,0,0]=3 178 B6R1.9 FC1(F)C[C@@H]1Br P15979 [0,2,0,0,0,0|2,0,0]=4 179 B4R1.1 C1CNC1 52818 [0,0,1,1,0,0|1,0,0]=3 180 B6R1.2 CC1=COC=C1 W18310 [0,0,0,0,0,2|0,0,2]=4 181 B6R1.2 CC1=NOC=C1 35767 [0,0,0,0,0,2|0,0,2]=4 182 B6R1.2 C[C@H]1CCNC1 69327 [0,0,0,0,0,2|1,0,0]=3 183 B6R1.2 C[C@H]1CCSC1 70016 [0,0,0,0,0,2|0,1,0]=3 184 B6R1.2 Cl[C@H]1CCNC1 W15835 [0,0,0,0,0,2|2,0,0]=4 185 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,0,0,0,0,2|1,0,0]=3 186 B6R1.2 F[C@H]1CCNC1 P10396 [0,0,0,0,0,2|2,0,0]=4 187 B6R1.2 F[C@H]1CCNC1 P10397 [0,0,0,0,0,2|2,0,0]=4 188 B6R1.2 IC1=COCC1 P19286 [0,0,0,0,0,2|1,0,1]=4 189 B6R1.2 I[C@H]1CCOC1 37310 [0,0,0,0,0,2|1,0,0]=3 190 B6R1.2 I[C@H]1CCOC1 37311 [0,0,0,0,0,2|1,0,0]=3 191 B6R1.2 NC1=NCCO1 53947 [0,0,0,0,0,2|1,0,1]=4 192 B6R1.2 N[C@H]1CCSC1 70834 [0,0,0,0,0,2|1,1,0]=4 193 B6R1.2 O[C@H]1CCSC1 50208 [0,0,0,0,0,2|1,1,0]=4 194 B6R1.2 O[C@H]1CNOC1 31712 [0,0,0,0,0,2|1,0,0]=3