0 B3R0.1 CCNN D79778 [0,0,0,0,0,0|2,0,0]=2 1 B3R0.1 CCON C13232 [0,0,0,0,0,0|2,0,0]=2 2 B3R0.1 C[Se][Se]C H10908 [0,0,0,0,0,0|3,0,0]=3 3 B3R0.1 ClCCI T71139 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.1 NCCN A12036 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.1 NCCN T72722 [0,0,0,0,0,0|2,0,0]=2 6 B2R0.1 CNC T70981 [1,0,0,0,0,0|1,0,0]=2 7 B2R0.1 CNN C10129 [1,0,0,0,0,0|2,0,0]=3 8 B2R0.1 CSC D78287 [1,0,0,0,0,0|1,0,0]=2 9 B2R0.1 FCI AT16478 [1,0,0,0,0,0|2,0,0]=3 10 B2R0.1 N#C[S-] F21288 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 C#C[C@H](C)N AB1311 [0,1,0,0,0,0|1,0,1]=3 12 B4R0.1 C#C[C@H](C)N F31055 [0,1,0,0,0,0|1,0,1]=3 13 B4R0.1 C=C[C@H](C)N 81150 [0,1,0,0,0,0|1,0,1]=3 14 B4R0.1 C=C[C@H](C)N C77628 [0,1,0,0,0,0|1,0,1]=3 15 B4R0.1 C=C[C@H](C)N N11410 [0,1,0,0,0,0|1,0,1]=3 16 B4R0.1 CC(=N)NN C74999 [0,1,0,0,0,0|2,0,1]=4 17 B4R0.1 CC(C)CBr P19652 [0,1,0,0,0,0|1,0,0]=2 18 B4R0.1 CC[C@H](C)N 74047 [0,1,0,0,0,0|1,0,0]=2 19 B4R0.1 C[C@H](Br)CN F11189 [0,1,0,0,0,0|1,0,0]=2 20 B4R0.1 C[C@H](Br)CO W17591 [0,1,0,0,0,0|0,1,0]=2 21 B4R0.1 C[C@H](Cl)CN Y14715 [0,1,0,0,0,0|1,0,0]=2 22 B4R0.1 C[C@H](N)C#N I11084 [0,1,0,0,0,0|1,0,1]=3 23 B4R0.1 C[C@H](N)CF AC1136 [0,1,0,0,0,0|1,0,0]=2 24 B4R0.1 C[C@H](N)CF AC6177 [0,1,0,0,0,0|1,0,0]=2 25 B4R0.1 C\C=C(\C)Br D93160 [0,1,0,0,0,0|1,0,2]=4 26 B4R0.1 N=C(N)CO 20678 [0,1,0,0,0,0|1,1,1]=4 27 B4R0.1 NCC(=O)O A10882 [0,1,0,0,0,0|1,1,1]=4 28 B4R0.1 NCC(=O)O T72551 [0,1,0,0,0,0|1,1,1]=4 29 B4R0.1 NCC(F)F C16390 [0,1,0,0,0,0|2,0,0]=3 30 B4R0.1 O=C([O-])C[O-] 47204 [0,1,0,0,0,0|1,1,1]=4 31 B4R0.2 BrCCCBr D77913 [0,1,0,0,0,0|1,0,0]=2 32 B4R0.2 BrCOCBr AC2225 [0,1,0,0,0,0|2,0,0]=3 33 B4R0.2 C#CCCCl C77663 [0,1,0,0,0,0|1,0,1]=3 34 B4R0.2 C#CCCI AC1965 [0,1,0,0,0,0|1,0,1]=3 35 B4R0.2 C#CCCN 31177 [0,1,0,0,0,0|1,0,1]=3 36 B4R0.2 C#CCCN 68194 [0,1,0,0,0,0|1,0,1]=3 37 B4R0.2 C=CCNN D79874 [0,1,0,0,0,0|1,0,2]=4 38 B4R0.2 C=C\C=C/C T71862 [0,1,0,0,0,0|1,0,2]=4 39 B4R0.2 CCCCN T70838 [0,1,0,0,0,0|1,0,0]=2 40 B4R0.2 CCONC AT14498 [0,1,0,0,0,0|2,0,0]=3 41 B4R0.2 COCCI A50601 [0,1,0,0,0,0|1,0,0]=2 42 B4R0.2 CSCCN D73275 [0,1,0,0,0,0|1,0,0]=2 43 B4R0.2 NCCCF 61303 [0,1,0,0,0,0|1,0,0]=2 44 B4R0.2 NCCCN T70045 [0,1,0,0,0,0|1,0,0]=2 45 B4R0.2 NCCCS A11074 [0,1,0,0,0,0|0,0,0]=1 46 B4R0.2 OCCCO D77845 [0,1,0,0,0,0|0,1,0]=2 47 B4R0.2 OCCCS D78398 [0,1,0,0,0,0|0,0,0]=1 48 B4R0.2 SCCCBr 77989 [0,1,0,0,0,0|0,0,0]=1 49 B4R1.1 C1CNC1 52818 [0,0,0,1,0,0|1,0,0]=2 50 B4R1.2 C[C@H]1CN1 68557 [0,0,0,1,0,0|1,0,0]=2 51 B4R1.2 IC1CC1 AC5127 [0,0,0,1,0,0|1,0,0]=2 52 B1R0.1 C=C D89533 [2,0,0,0,0,0|0,0,2]=4 53 B1R0.1 C=C F16606 [2,0,0,0,0,0|0,0,2]=4 54 B1R0.1 [C-]#[O+] T71827 [2,0,0,0,0,0|0,1,1]=4 55 B1R0.1 [CH]=C D78465 [2,0,0,0,0,0|0,0,2]=4 56 B3R0.2 CC(=O)[O-] AC2626 [1,1,0,0,0,0|0,1,1]=4 57 B3R0.2 CC(=O)[O-] D70195 [1,1,0,0,0,0|0,1,1]=4 58 B3R0.2 CC(=O)[O-] I11566 [1,1,0,0,0,0|0,1,1]=4 59 B3R0.2 CC(Br)Br D78418 [1,1,0,0,0,0|1,0,0]=3 60 B3R0.2 C[13C](=O)O 41422 [1,1,0,0,0,0|0,1,1]=4 61 B3R0.2 C[S+](C)C AC2631 [1,1,0,0,0,0|1,0,0]=3 62 B3R0.2 [13CH3]C(=O)O 41421 [1,1,0,0,0,0|0,1,1]=4 63 B5R0.1 C=C(C)CON F31248 [0,2,0,0,0,0|0,1,1]=4 64 B5R0.1 C=CC[C@H](C)O 71459 [0,2,0,0,0,0|1,0,0]=3 65 B5R0.1 C=CC[C@H](C)O A12634 [0,2,0,0,0,0|1,0,0]=3 66 B5R0.1 CCC[C@H](C)N P14575 [0,2,0,0,0,0|1,0,0]=3 67 B5R0.1 CCC[C@H](C)N Y10887 [0,2,0,0,0,0|1,0,0]=3 68 B5R0.1 CCOC(N)=S A11227 [0,2,0,0,0,0|0,0,2]=4 69 B5R0.1 CN(C)CC=O D88083 [0,2,0,0,0,0|0,1,1]=4 70 B5R0.1 CN(C)CCO D93012 [0,2,0,0,0,0|0,1,0]=3 71 B5R0.1 CNCC(=O)[O-] F20742 [0,2,0,0,0,0|0,1,1]=4 72 B5R0.1 CNCC(F)F D86102 [0,2,0,0,0,0|1,0,0]=3 73 B5R0.1 CNC[C@H](C)O AC1157 [0,2,0,0,0,0|0,1,0]=3 74 B5R0.1 CNC[C@H](C)O N12528 [0,2,0,0,0,0|0,1,0]=3 75 B5R0.1 COC[C@H](C)Br 78860 [0,2,0,0,0,0|0,1,0]=3 76 B5R0.1 COC[C@H](C)N 25526 [0,2,0,0,0,0|0,1,0]=3 77 B5R0.1 COC[C@H](C)N D95458 [0,2,0,0,0,0|0,1,0]=3 78 B5R0.1 COC[C@H](C)N W17998 [0,2,0,0,0,0|0,1,0]=3 79 B5R0.1 C[C@H](N)CC#N 12486 [0,2,0,0,0,0|1,0,0]=3 80 B5R0.1 C[C@H](O)CC#N 87623 [0,2,0,0,0,0|1,0,0]=3 81 B5R0.1 C[C@H](O)CCN 83616 [0,2,0,0,0,0|0,1,0]=3 82 B5R0.1 C[C@H](O)CON O10313 [0,2,0,0,0,0|0,1,0]=3 83 B5R0.1 C[S+](C)CCCl 77752 [0,2,0,0,0,0|1,0,0]=3 84 B5R0.1 C\C(I)=C/CI AC8880 [0,2,0,0,0,0|1,0,1]=4 85 B5R0.1 C\C(I)=C\CI AC3855 [0,2,0,0,0,0|1,0,1]=4 86 B5R0.1 NCCC(F)F D77085 [0,2,0,0,0,0|1,0,0]=3 87 B5R0.1 OCCC(F)F P18054 [0,2,0,0,0,0|0,1,0]=3 88 B5R0.3 C=C[C@@H](N)CO 52208 [0,2,0,0,0,0|0,1,1]=4 89 B5R0.3 C=C[C@@H](N)CO 52209 [0,2,0,0,0,0|0,1,1]=4 90 B5R0.3 C=C[C@@H](N)CO 52211 [0,2,0,0,0,0|0,1,1]=4 91 B5R0.3 C=C[C@@H](O)CO 56500 [0,2,0,0,0,0|0,1,1]=4 92 B5R0.3 C=C[C@H](C)ON F31247 [0,2,0,0,0,0|1,0,1]=4 93 B5R0.3 CCC(=O)CN S11993 [0,2,0,0,0,0|1,0,0]=3 94 B5R0.3 CC[C@H](C)CN 88665 [0,2,0,0,0,0|1,0,0]=3 95 B5R0.3 CC[C@H](N)C#N 98383 [0,2,0,0,0,0|1,0,0]=3 96 B5R0.3 CC[PH](=O)CC C77650 [0,2,0,0,0,0|1,0,0]=3 97 B5R0.3 CN[C@@H](C)CO AC8719 [0,2,0,0,0,0|0,1,0]=3 98 B5R0.3 CN[C@@H](C)CO C77593 [0,2,0,0,0,0|0,1,0]=3 99 B5R0.3 CN[C@@H](C)CO D80042 [0,2,0,0,0,0|0,1,0]=3 100 B5R0.3 CN[C@@H](C)CO D80344 [0,2,0,0,0,0|0,1,0]=3 101 B5R0.3 CN[C@@H](C)CO D82586 [0,2,0,0,0,0|0,1,0]=3 102 B5R0.3 COC(=S)SC Y14680 [0,2,0,0,0,0|1,0,1]=4 103 B5R0.3 CO[C@@H](C)CN 91001 [0,2,0,0,0,0|1,0,0]=3 104 B5R0.3 CO[C@@H](C)CO 91002 [0,2,0,0,0,0|0,1,0]=3 105 B5R0.3 C[C@@H](CN)CCl 72948 [0,2,0,0,0,0|1,0,0]=3 106 B5R0.3 C[C@@H](CO)CBr AB3182 [0,2,0,0,0,0|0,1,0]=3 107 B5R0.3 FCC(I)CF AC4509 [0,2,0,0,0,0|1,0,0]=3 108 B5R0.3 NC[C@H](Br)CBr AC1488 [0,2,0,0,0,0|1,0,0]=3 109 B5R0.3 NC[C@H](F)CO 94841 [0,2,0,0,0,0|0,1,0]=3 110 B5R0.3 NC[C@H](F)CO 94845 [0,2,0,0,0,0|0,1,0]=3 111 B5R0.3 NC[C@H](F)CO 94846 [0,2,0,0,0,0|0,1,0]=3 112 B5R0.3 NC[C@H](O)CCl C10413 [0,2,0,0,0,0|1,0,0]=3 113 B5R0.3 NC[C@H](O)CF 94771 [0,2,0,0,0,0|1,0,0]=3 114 B5R0.3 OC[C@H](O)CF 65949 [0,2,0,0,0,0|0,1,0]=3 115 B5R0.3 OC[C@H](O)CF F14582 [0,2,0,0,0,0|0,1,0]=3 116 B5R0.4 C#CC(C)(C)Br AB8396 [0,2,0,0,0,0|1,0,1]=4 117 B5R0.4 CC(C)(Br)CN 55595 [0,2,0,0,0,0|1,0,0]=3 118 B5R0.4 CC(C)(C)NO 77598 [0,2,0,0,0,0|1,1,0]=4 119 B5R0.4 CC(C)(Cl)CCl H11156 [0,2,0,0,0,0|1,0,0]=3 120 B5R0.4 CC(C)(F)CBr 29918 [0,2,0,0,0,0|1,0,0]=3 121 B5R0.4 CC(C)(F)CO P17817 [0,2,0,0,0,0|0,1,0]=3 122 B5R0.4 CC(C)(O)CBr A11164 [0,2,0,0,0,0|1,0,0]=3 123 B5R0.4 CC[B-](F)(F)F D72701 [0,2,0,0,0,0|2,0,0]=4 124 B5R0.5 CC(=O)[C@H](C)N D76571 [0,2,0,0,0,0|0,1,1]=4 125 B5R0.5 C[C@H](N)C(N)=O 25148 [0,2,0,0,0,0|0,1,1]=4 126 B5R0.5 C[C@H](O)C(=N)N 71516 [0,2,0,0,0,0|1,0,1]=4 127 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,2,0,0,0,0|0,1,0]=3 128 B5R0.2 BrCC#CCBr 79581 [0,2,0,0,0,0|1,0,1]=4 129 B5R0.2 C#CCCC=C T71785 [0,2,0,0,0,0|1,0,1]=4 130 B5R0.2 C#CCCC=O 89357 [0,2,0,0,0,0|0,1,1]=4 131 B5R0.2 C#CCCCI C78094 [0,2,0,0,0,0|1,0,0]=3 132 B5R0.2 C#CCCCN 72839 [0,2,0,0,0,0|1,0,0]=3 133 B5R0.2 C#CCOCC C90311 [0,2,0,0,0,0|1,0,0]=3 134 B5R0.2 C=CCCNC W16107 [0,2,0,0,0,0|1,0,0]=3 135 B5R0.2 CCCCON 31644 [0,2,0,0,0,0|0,1,0]=3 136 B5R0.2 CNOCCN D97505 [0,2,0,0,0,0|1,0,0]=3 137 B5R0.2 COCCCO D77912 [0,2,0,0,0,0|0,1,0]=3 138 B5R0.2 NCCCCCl F19552 [0,2,0,0,0,0|1,0,0]=3 139 B5R0.2 NC\C=C\CN E70437 [0,2,0,0,0,0|1,0,1]=4 140 B5R0.2 NNCCCO AB9423 [0,2,0,0,0,0|0,1,0]=3 141 B5R0.2 O=CCCCO 55817 [0,2,0,0,0,0|0,1,0]=3 142 B5R1.2 C=C1COC1 P17999 [0,1,0,1,0,0|0,1,1]=4 143 B5R1.2 C[C@H]1CCN1 98100 [0,1,0,1,0,0|1,0,0]=3 144 B5R1.2 C[C@H]1CCN1 P21034 [0,1,0,1,0,0|1,0,0]=3 145 B5R1.2 ClC1CCC1 T70092 [0,1,0,1,0,0|1,0,0]=3 146 B5R1.2 ClC1CNC1 37968 [0,1,0,1,0,0|1,0,0]=3 147 B5R1.2 ClC1COC1 CS1986 [0,1,0,1,0,0|0,1,0]=3 148 B5R1.2 FC1CNC1 SC2901 [0,1,0,1,0,0|1,0,0]=3 149 B5R1.2 IC1CCC1 P17114 [0,1,0,1,0,0|1,0,0]=3 150 B5R1.2 NC1CSC1 39038 [0,1,0,1,0,0|0,0,0]=2 151 B5R1.2 SC1CNC1 38596 [0,1,0,1,0,0|0,0,0]=2 152 B5R1.2 SC1COC1 32902 [0,1,0,1,0,0|0,0,0]=2 153 B5R1.3 ICC1CC1 P19124 [0,1,0,1,0,0|1,0,0]=3 154 B5R1.3 NNC1CC1 26649 [0,1,0,1,0,0|1,0,0]=3 155 B5R1.3 NNC1CC1 BL010354 [0,1,0,1,0,0|1,0,0]=3 156 B5R1.4 CC1CC1N 72192 [0,1,0,1,0,0|1,0,0]=3 157 B5R1.4 CC1CC1N 72742 [0,1,0,1,0,0|1,0,0]=3 158 B5R1.4 N[C@@H]1C[C@@H]1F D79320 [0,1,0,1,0,0|1,0,0]=3 159 B5R1.4 N[C@@H]1C[C@@H]1F P17919 [0,1,0,1,0,0|1,0,0]=3 160 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [0,1,0,1,0,0|0,1,0]=3 161 B5R1.4 N[C@H]1C[C@@H]1F CS3399 [0,1,0,1,0,0|1,0,0]=3 162 B5R1.4 N[C@H]1C[C@@H]1N P18270 [0,1,0,1,0,0|1,0,0]=3 163 B5R1.5 CC1(C)CN1 56316 [0,1,0,1,0,0|1,0,0]=3 164 B5R1.5 CC1(O)CC1 83778 [0,1,0,1,0,0|0,1,0]=3 165 B5R1.1 C1=CCSC1 F20684 [0,1,0,1,0,0|0,0,1]=3 166 B5R1.1 C1CNNC1 26256 [0,1,0,1,0,0|1,0,0]=3 167 B5R1.1 C1COCN1 A51210 [0,1,0,1,0,0|0,1,0]=3