0 B4R0.1 C#C[C@H](C)N AB1311 [0,0,0,0,0,0|1,0,3]=4 1 B4R0.1 C#C[C@H](C)N F31055 [0,0,0,0,0,0|1,0,3]=4 2 B4R0.1 C=C[C@H](C)N 81150 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.1 C=C[C@H](C)N C77628 [0,0,0,0,0,0|1,0,3]=4 4 B4R0.1 C=C[C@H](C)N N11410 [0,0,0,0,0,0|1,0,3]=4 5 B4R0.1 CC(=N)NN C74999 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CC(C)CBr P19652 [0,0,0,0,0,0|2,0,1]=3 7 B4R0.1 CC[C@H](C)N 74047 [0,0,0,0,0,0|1,0,1]=2 8 B4R0.1 C[C@H](Br)CN F11189 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 C[C@H](Br)CO W17591 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 C[C@H](Cl)CN Y14715 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.1 C[C@H](N)C#N I11084 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 C[C@H](N)CF AC1136 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.1 C[C@H](N)CF AC6177 [0,0,0,0,0,0|2,0,1]=3 14 B4R0.1 C\C=C(\C)Br D93160 [0,0,0,0,0,0|1,0,1]=2 15 B4R0.1 N=C(N)CO 20678 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.1 NCC(=O)O A10882 [0,0,0,0,0,0|2,0,0]=2 17 B4R0.1 NCC(=O)O T72551 [0,0,0,0,0,0|2,0,0]=2 18 B4R0.1 NCC(F)F C16390 [0,0,0,0,0,0|3,0,1]=4 19 B4R0.1 NNC(N)=O D77852 [0,0,0,0,0,0|3,0,0]=3 20 B4R0.1 O=C([O-])C[O-] 47204 [0,0,0,0,0,0|2,0,0]=2 21 B3R0.1 CCNN D79778 [1,0,0,0,0,0|2,0,0]=3 22 B3R0.1 CCON C13232 [1,0,0,0,0,0|2,0,0]=3 23 B3R0.1 C[Se][Se]C H10908 [1,0,0,0,0,0|2,0,0]=3 24 B3R0.1 ClCCI T71139 [1,0,0,0,0,0|2,0,1]=4 25 B3R0.1 NCCN A12036 [1,0,0,0,0,0|2,0,1]=4 26 B3R0.1 NCCN T72722 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.2 CC(=O)[O-] AC2626 [1,0,0,0,0,0|1,0,0]=2 28 B3R0.2 CC(=O)[O-] D70195 [1,0,0,0,0,0|1,0,0]=2 29 B3R0.2 CC(=O)[O-] I11566 [1,0,0,0,0,0|1,0,0]=2 30 B3R0.2 CC(Br)Br D78418 [1,0,0,0,0,0|2,0,1]=4 31 B3R0.2 C[13C](=O)O 41422 [1,0,0,0,0,0|1,0,0]=2 32 B3R0.2 C[S+](C)C AC2631 [1,0,0,0,0,0|2,0,0]=3 33 B3R0.2 O=C([O-])[O-] AC2639 [1,0,0,0,0,0|2,0,0]=3 34 B3R0.2 O=C([O-])[O-] AC7869 [1,0,0,0,0,0|2,0,0]=3 35 B3R0.2 O=C([O-])[O-] F20746 [1,0,0,0,0,0|2,0,0]=3 36 B3R0.2 [13CH3]C(=O)O 41421 [1,0,0,0,0,0|1,0,0]=2 37 B3R0.2 [15NH2]C([15NH2])=O 41394 [1,0,0,0,0,0|2,0,0]=3 38 B3R0.2 [15NH2][13C]([15NH2])=O 41395 [1,0,0,0,0,0|2,0,0]=3 39 B5R0.1 C=C(C)CON F31248 [0,1,0,0,0,0|2,0,0]=3 40 B5R0.1 C=CC[C@H](C)O 71459 [0,1,0,0,0,0|0,0,3]=4 41 B5R0.1 C=CC[C@H](C)O A12634 [0,1,0,0,0,0|0,0,3]=4 42 B5R0.1 CCC[C@H](C)N P14575 [0,1,0,0,0,0|1,0,1]=3 43 B5R0.1 CCC[C@H](C)N Y10887 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.1 CCOC(N)=S A11227 [0,1,0,0,0,0|1,1,0]=3 45 B5R0.1 CN(C)CC=O D88083 [0,1,0,0,0,0|2,0,1]=4 46 B5R0.1 CN(C)CCO D93012 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.1 CNCC(=O)[O-] F20742 [0,1,0,0,0,0|1,0,0]=2 48 B5R0.1 CNCC(F)F D86102 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.1 CNC[C@H](C)O AC1157 [0,1,0,0,0,0|0,0,2]=3 50 B5R0.1 CNC[C@H](C)O N12528 [0,1,0,0,0,0|0,0,2]=3 51 B5R0.1 COC[C@H](C)Br 78860 [0,1,0,0,0,0|1,0,1]=3 52 B5R0.1 COC[C@H](C)N 25526 [0,1,0,0,0,0|1,0,1]=3 53 B5R0.1 COC[C@H](C)N D95458 [0,1,0,0,0,0|1,0,1]=3 54 B5R0.1 COC[C@H](C)N W17998 [0,1,0,0,0,0|1,0,1]=3 55 B5R0.1 C[C@H](N)CC#N 12486 [0,1,0,0,0,0|1,0,2]=4 56 B5R0.1 C[C@H](O)CC#N 87623 [0,1,0,0,0,0|0,0,3]=4 57 B5R0.1 C[C@H](O)CCN 83616 [0,1,0,0,0,0|0,0,2]=3 58 B5R0.1 C[C@H](O)CON O10313 [0,1,0,0,0,0|1,0,2]=4 59 B5R0.1 C[S+](C)CCCl 77752 [0,1,0,0,0,0|2,0,0]=3 60 B5R0.1 C\C(I)=C/CI AC8880 [0,1,0,0,0,0|1,0,1]=3 61 B5R0.1 C\C(I)=C\CI AC3855 [0,1,0,0,0,0|1,0,1]=3 62 B5R0.1 N#CCC(=O)[O-] D70707 [0,1,0,0,0,0|1,0,1]=3 63 B5R0.1 NCCC(F)F D77085 [0,1,0,0,0,0|2,0,1]=4 64 B5R0.1 O=C(O)\C=C\Br AC1121 [0,1,0,0,0,0|1,0,2]=4 65 B5R0.1 O=C(O)\C=C\I W15430 [0,1,0,0,0,0|1,0,2]=4 66 B5R0.1 OCCC(F)F P18054 [0,1,0,0,0,0|2,0,1]=4 67 B5R0.3 C=C(C#N)CO W19656 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.3 CCC(=O)CN S11993 [0,1,0,0,0,0|0,0,0]=1 69 B5R0.3 CC[C@H](C)CN 88665 [0,1,0,0,0,0|1,0,1]=3 70 B5R0.3 CC[C@H](N)C#N 98383 [0,1,0,0,0,0|1,0,2]=4 71 B5R0.3 CC[PH](=O)CC C77650 [0,1,0,0,0,0|1,0,0]=2 72 B5R0.3 CN[C@@H](C)CO AC8719 [0,1,0,0,0,0|1,0,2]=4 73 B5R0.3 CN[C@@H](C)CO C77593 [0,1,0,0,0,0|1,0,2]=4 74 B5R0.3 CN[C@@H](C)CO D80042 [0,1,0,0,0,0|1,0,2]=4 75 B5R0.3 CN[C@@H](C)CO D80344 [0,1,0,0,0,0|1,0,2]=4 76 B5R0.3 CN[C@@H](C)CO D82586 [0,1,0,0,0,0|1,0,2]=4 77 B5R0.3 COC(=S)NN Y13479 [0,1,0,0,0,0|2,1,0]=4 78 B5R0.3 COC(=S)SC Y14680 [0,1,0,0,0,0|1,1,0]=3 79 B5R0.3 CO[C@@H](C)CN 91001 [0,1,0,0,0,0|1,0,2]=4 80 B5R0.3 CO[C@@H](C)CO 91002 [0,1,0,0,0,0|1,0,2]=4 81 B5R0.3 C[C@@H](CN)CCl 72948 [0,1,0,0,0,0|2,0,1]=4 82 B5R0.3 C[C@@H](CO)CBr AB3182 [0,1,0,0,0,0|1,0,2]=4 83 B5R0.3 FCC(I)CF AC4509 [0,1,0,0,0,0|2,0,1]=4 84 B5R0.3 NC[C@H](Br)CBr AC1488 [0,1,0,0,0,0|2,0,1]=4 85 B5R0.3 NC[C@H](F)CO 94841 [0,1,0,0,0,0|2,0,1]=4 86 B5R0.3 NC[C@H](F)CO 94845 [0,1,0,0,0,0|2,0,1]=4 87 B5R0.3 NC[C@H](F)CO 94846 [0,1,0,0,0,0|2,0,1]=4 88 B5R0.3 NC[C@H](O)CCl C10413 [0,1,0,0,0,0|1,0,2]=4 89 B5R0.3 NC[C@H](O)CF 94771 [0,1,0,0,0,0|1,0,2]=4 90 B5R0.3 OC[C@H](O)CF 65949 [0,1,0,0,0,0|1,0,2]=4 91 B5R0.3 OC[C@H](O)CF F14582 [0,1,0,0,0,0|1,0,2]=4 92 B5R0.4 CC(C)(Br)CN 55595 [0,1,0,0,0,0|2,0,1]=4 93 B5R0.4 CC(C)(Cl)CCl H11156 [0,1,0,0,0,0|2,0,1]=4 94 B5R0.4 CC(C)(F)CBr 29918 [0,1,0,0,0,0|2,0,1]=4 95 B5R0.4 CC(C)(F)CO P17817 [0,1,0,0,0,0|2,0,1]=4 96 B5R0.4 CC(C)(O)CBr A11164 [0,1,0,0,0,0|1,0,2]=4 97 B5R0.4 CC[B-](F)(F)F D72701 [0,1,0,0,0,0|3,0,0]=4 98 B5R0.4 CNS(=O)(=O)Cl 29896 [0,1,0,0,0,0|3,0,0]=4 99 B5R0.4 CNS(N)(=O)=O F20082 [0,1,0,0,0,0|3,0,0]=4 100 B5R0.4 COS(=O)(=O)Cl I11450 [0,1,0,0,0,0|3,0,0]=4 101 B5R0.4 CO[P@@](C)(=O)Cl D95174 [0,1,0,0,0,0|2,0,0]=3 102 B5R0.5 CC(=O)C(N)=S 93979 [0,1,0,0,0,0|1,0,1]=3 103 B5R0.5 CC(=O)[C@H](C)N D76571 [0,1,0,0,0,0|0,0,0]=1 104 B5R0.5 CC(=S)N(C)C 76921 [0,1,0,0,0,0|1,1,0]=3 105 B5R0.5 CN(C)C(=N)N 71417 [0,1,0,0,0,0|3,0,0]=4 106 B5R0.5 C[C@H](N)C(N)=O 25148 [0,1,0,0,0,0|1,0,0]=2 107 B5R0.5 C[C@H](O)C(=N)N 71516 [0,1,0,0,0,0|2,0,0]=3 108 B5R0.5 C[C@H](O)[C@H](C)O C91323 [0,1,0,0,0,0|0,0,2]=3 109 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,1,0,0,0,0|2,0,1]=4 110 B5R0.5 O=[S@]([O-])C(F)F D93610 [0,1,0,0,0,0|3,0,0]=4 111 B5R1.2 C=C1COC1 P17999 [0,0,0,1,0,0|2,0,0]=3 112 B5R1.2 C[C@H]1CCN1 98100 [0,0,0,1,0,0|1,0,1]=3 113 B5R1.2 C[C@H]1CCN1 P21034 [0,0,0,1,0,0|1,0,1]=3 114 B5R1.2 ClC1CCC1 T70092 [0,0,0,1,0,0|1,0,1]=3 115 B5R1.2 ClC1CNC1 37968 [0,0,0,1,0,0|2,0,1]=4 116 B5R1.2 ClC1COC1 CS1986 [0,0,0,1,0,0|2,0,1]=4 117 B5R1.2 FC1CNC1 SC2901 [0,0,0,1,0,0|2,0,1]=4 118 B5R1.2 IC1CCC1 P17114 [0,0,0,1,0,0|1,0,1]=3 119 B5R1.2 NC1CSC1 39038 [0,0,0,1,0,0|2,0,1]=4 120 B5R1.2 SC1CNC1 38596 [0,0,0,1,0,0|1,1,1]=4 121 B5R1.2 SC1COC1 32902 [0,0,0,1,0,0|1,1,1]=4 122 B5R1.3 ICC1CC1 P19124 [0,0,0,1,0,0|2,0,1]=4 123 B5R1.4 CC1CC1N 72192 [0,0,0,1,0,0|1,0,1]=3 124 B5R1.4 CC1CC1N 72742 [0,0,0,1,0,0|1,0,1]=3 125 B5R1.4 N[C@@H]1C[C@@H]1F D79320 [0,0,0,1,0,0|2,0,1]=4 126 B5R1.4 N[C@@H]1C[C@@H]1F P17919 [0,0,0,1,0,0|2,0,1]=4 127 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [0,0,0,1,0,0|1,0,2]=4 128 B5R1.4 N[C@H]1C[C@@H]1F CS3399 [0,0,0,1,0,0|2,0,1]=4 129 B5R1.4 N[C@H]1C[C@@H]1N P18270 [0,0,0,1,0,0|2,0,1]=4 130 B5R1.5 CC1(C)CN1 56316 [0,0,0,1,0,0|2,0,1]=4 131 B5R1.5 CC1(O)CC1 83778 [0,0,0,1,0,0|0,0,2]=3 132 B2R0.1 CNC T70981 [2,0,0,0,0,0|1,0,0]=3 133 B2R0.1 CNN C10129 [2,0,0,0,0,0|2,0,0]=4 134 B2R0.1 CSC D78287 [2,0,0,0,0,0|1,0,0]=3 135 B2R0.1 FCI AT16478 [2,0,0,0,0,0|2,0,0]=4 136 B4R0.2 BrCCCBr D77913 [1,1,0,0,0,0|1,0,1]=4 137 B4R0.2 BrCOCBr AC2225 [1,1,0,0,0,0|2,0,0]=4 138 B4R0.2 C#CCCCl C77663 [1,1,0,0,0,0|0,0,2]=4 139 B4R0.2 C#CCCI AC1965 [1,1,0,0,0,0|0,0,2]=4 140 B4R0.2 C#CCCN 31177 [1,1,0,0,0,0|0,0,2]=4 141 B4R0.2 C#CCCN 68194 [1,1,0,0,0,0|0,0,2]=4 142 B4R0.2 C=CCNN D79874 [1,1,0,0,0,0|1,0,1]=4 143 B4R0.2 C=C\C=C/C T71862 [1,1,0,0,0,0|0,0,2]=4 144 B4R0.2 CCCCN T70838 [1,1,0,0,0,0|0,0,1]=3 145 B4R0.2 CCONC AT14498 [1,1,0,0,0,0|1,0,0]=3 146 B4R0.2 COCCI A50601 [1,1,0,0,0,0|1,0,0]=3 147 B4R0.2 CSCCN D73275 [1,1,0,0,0,0|1,0,0]=3 148 B4R0.2 NCCCF 61303 [1,1,0,0,0,0|1,0,1]=4 149 B4R0.2 NCCCN T70045 [1,1,0,0,0,0|1,0,1]=4 150 B4R0.2 NCCCS A11074 [1,1,0,0,0,0|0,1,1]=4 151 B4R0.2 N\C=C\C=O W10858 [1,1,0,0,0,0|0,0,2]=4 152 B4R0.2 OCCCO D77845 [1,1,0,0,0,0|0,0,2]=4 153 B4R0.2 OCCCS D78398 [1,1,0,0,0,0|0,0,2]=4 154 B4R0.2 SCCCBr 77989 [1,1,0,0,0,0|0,1,1]=4 155 B4R0.3 CC(C)(Br)Br T71108 [1,1,0,0,0,0|1,0,1]=4 156 B4R0.3 CP(C)(C)=O F20530 [1,1,0,0,0,0|1,0,0]=3 157 B4R0.3 CS(=O)(=O)[O-] D91356 [1,1,0,0,0,0|2,0,0]=4 158 B4R0.3 CS(C)(=N)=O W15490 [1,1,0,0,0,0|1,0,0]=3 159 B4R0.3 C[N+](C)(C)C A11554 [1,1,0,0,0,0|2,0,0]=4 160 B4R0.3 C[N+](C)(C)[O-] A11929 [1,1,0,0,0,0|1,0,1]=4 161 B4R0.3 C[Si](C)(C)O 29085 [1,1,0,0,0,0|0,1,1]=4 162 B6R0.1 C=C=CC(=O)OC F20885 [0,2,0,0,0,0|0,0,2]=4 163 B6R0.1 CCC[C@@H](Br)CC D78429 [0,2,0,0,0,0|1,0,1]=4 164 B6R0.1 CCC[C@H](N)CO C13482 [0,2,0,0,0,0|1,0,1]=4 165 B6R0.1 CCNC(=O)CO 79517 [0,2,0,0,0,0|0,0,0]=2 166 B6R0.1 CCO[C@@H](C)CO 91003 [0,2,0,0,0,0|0,0,2]=4 167 B6R0.1 CC[C@H](S)CCO D84734 [0,2,0,0,0,0|0,1,1]=4 168 B6R0.1 CNC(=O)CCN C75423 [0,2,0,0,0,0|0,0,0]=2 169 B6R0.1 CNC(=O)CCO AC6610 [0,2,0,0,0,0|0,0,0]=2 170 B6R0.1 CNC(=O)CCS A11187 [0,2,0,0,0,0|0,0,0]=2 171 B6R0.1 COC(=O)C#CI E72701 [0,2,0,0,0,0|0,0,2]=4 172 B6R0.1 COC(=O)OCCl R10013 [0,2,0,0,0,0|1,0,0]=3 173 B6R0.1 COC(=O)\C=C\I C10406 [0,2,0,0,0,0|0,0,2]=4 174 B6R0.1 COC[C@@H](O)CN 94767 [0,2,0,0,0,0|0,0,2]=4 175 B6R0.1 NCC[C@H](O)CO F51073 [0,2,0,0,0,0|0,0,2]=4 176 B6R0.1 NNC(=O)CCO C77491 [0,2,0,0,0,0|1,0,0]=3 177 B6R0.1 N[C@H](CO)CCO AB10026 [0,2,0,0,0,0|1,0,1]=4 178 B6R0.1 N[C@H](CO)CCO AB10027 [0,2,0,0,0,0|1,0,1]=4 179 B6R0.1 N[C@H](CS)CCS F52529 [0,2,0,0,0,0|1,0,1]=4 180 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,2,0,0,0,0|0,0,1]=3 181 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,2,0,0,0,0|0,0,1]=3 182 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,2,0,0,0,0|0,0,1]=3 183 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,2,0,0,0,0|0,0,1]=3 184 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,2,0,0,0,0|0,0,1]=3 185 B6R0.2 CC(Br)CC(C)Br T70499 [0,2,0,0,0,0|1,0,1]=4 186 B6R0.2 CC(C)CC(N)=O C75541 [0,2,0,0,0,0|1,0,0]=3 187 B6R0.2 CC(C)NC(N)=O 44261 [0,2,0,0,0,0|1,0,0]=3 188 B6R0.2 C[C@H](N)CN(C)C 76720 [0,2,0,0,0,0|1,0,1]=4 189 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,2,0,0,0,0|1,0,0]=3 190 B6R0.2 C[C@H](O)CN(C)C A11394 [0,2,0,0,0,0|0,0,2]=4 191 B6R0.2 NC(=O)CC(=O)O F20599 [0,2,0,0,0,0|1,0,1]=4 192 B6R0.3 C=C(CBr)C(=O)O 74879 [0,2,0,0,0,0|1,0,1]=4 193 B6R0.3 C=C(I)[C@@H](C)CI 27069 [0,2,0,0,0,0|1,0,1]=4 194 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,2,0,0,0,0|1,0,0]=3 195 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,2,0,0,0,0|1,0,1]=4 196 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,2,0,0,0,0|1,0,1]=4 197 B6R0.3 CC(C)C(=O)CCl D94573 [0,2,0,0,0,0|0,0,0]=2 198 B6R0.3 CC(C)[C@@H](C)CO D93394 [0,2,0,0,0,0|0,0,2]=4 199 B6R0.3 CCN(C)C(C)=O F19909 [0,2,0,0,0,0|0,0,0]=2 200 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,2,0,0,0,0|0,0,1]=3 201 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,2,0,0,0,0|1,0,0]=3 202 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,2,0,0,0,0|0,0,2]=4 203 B6R0.3 CN(C)C(=O)CN FD21613 [0,2,0,0,0,0|1,0,0]=3 204 B6R0.3 CNC(=O)[C@H](C)N C78177 [0,2,0,0,0,0|0,0,0]=2 205 B6R0.3 CNC(=O)[C@H](C)N C78349 [0,2,0,0,0,0|0,0,0]=2 206 B6R0.3 CNC(=O)[C@H](C)N FD21069 [0,2,0,0,0,0|0,0,0]=2 207 B6R0.3 COC(=O)N(C)C D93880 [0,2,0,0,0,0|1,0,0]=3 208 B6R0.3 CSC(=S)N(C)C D93298 [0,2,0,0,0,0|1,1,0]=4 209 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,2,0,0,0,0|1,0,0]=3 210 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,2,0,0,0,0|1,0,0]=3 211 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,2,0,0,0,0|1,0,0]=3 212 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,2,0,0,0,0|1,0,0]=3 213 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,2,0,0,0,0|1,0,0]=3 214 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,2,0,0,0,0|1,0,0]=3 215 B6R0.3 C\C=C(\C)B(O)O A50050 [0,2,0,0,0,0|0,0,2]=4 216 B6R0.3 N#C[C@@H](Br)C(N)=O A11896 [0,2,0,0,0,0|1,0,1]=4 217 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,2,0,0,0,0|1,0,0]=3 218 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,2,0,0,0,0|1,0,0]=3 219 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,2,0,0,0,0|1,0,0]=3 220 B6R0.3 NNC(=O)C(F)F A10612 [0,2,0,0,0,0|2,0,0]=4 221 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,2,0,0,0,0|1,0,0]=3 222 B6R0.3 O=C(CBr)C(Br)Br F16018 [0,2,0,0,0,0|1,0,0]=3 223 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,2,0,0,0,0|1,0,0]=3 224 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,2,0,0,0,0|1,0,0]=3 225 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,2,0,0,0,0|1,0,0]=3 226 B6R0.4 C#CCNC(C)=O 78861 [0,2,0,0,0,0|0,0,1]=3 227 B6R0.4 C#CCOC(N)=O 79516 [0,2,0,0,0,0|1,0,1]=4 228 B6R0.4 C=C(C)CCCBr 71968 [0,2,0,0,0,0|1,0,0]=3 229 B6R0.4 C=CCCC(=O)Cl F16765 [0,2,0,0,0,0|1,0,0]=3 230 B6R0.4 CC(=O)CCC=O P17049 [0,2,0,0,0,0|0,0,0]=2 231 B6R0.4 CC(=O)CCCBr 25631 [0,2,0,0,0,0|0,0,0]=2 232 B6R0.4 CC(=O)OCCN W11955 [0,2,0,0,0,0|0,0,0]=2 233 B6R0.4 CC(C)CCC=O 31143 [0,2,0,0,0,0|1,0,1]=4 234 B6R0.4 CC(C)OCCBr 33996 [0,2,0,0,0,0|1,0,1]=4 235 B6R0.4 CC(C)OCCN T71353 [0,2,0,0,0,0|1,0,1]=4 236 B6R0.4 CCOCC(=O)O D73862 [0,2,0,0,0,0|1,0,0]=3 237 B6R0.4 CCOC[C@H](C)N 75202 [0,2,0,0,0,0|1,0,1]=4 238 B6R0.4 COC=CC(=O)O D97266 [0,2,0,0,0,0|1,0,1]=4 239 B6R0.4 C[C@H](Cl)CCCCl A11066 [0,2,0,0,0,0|1,0,1]=4 240 B6R0.4 NC(=O)OCCO A11395 [0,2,0,0,0,0|1,0,0]=3 241 B6R0.4 NCCCC(N)=O C72206 [0,2,0,0,0,0|1,0,0]=3 242 B6R0.4 O=C(O)\C=C\CCl 11303 [0,2,0,0,0,0|1,0,1]=4 243 B6R0.4 O=C([O-])CNCO F20522 [0,2,0,0,0,0|1,0,0]=3 244 B6R0.5 CC(C)(C)CCI D86336 [0,2,0,0,0,0|1,0,1]=4 245 B6R0.5 CC(C)(F)CCN W17442 [0,2,0,0,0,0|1,0,1]=4 246 B6R0.5 CC(C)(O)CCN A51232 [0,2,0,0,0,0|0,0,2]=4 247 B6R0.5 CCCP(=O)(O)O C15829 [0,2,0,0,0,0|2,0,0]=4 248 B6R0.5 CCOS(=O)(=O)Cl FD10603 [0,2,0,0,0,0|2,0,0]=4 249 B6R0.5 CNCC(C)(C)F 85781 [0,2,0,0,0,0|1,0,1]=4 250 B6R0.5 CS(=O)(=O)CCBr AC1299 [0,2,0,0,0,0|1,0,0]=3 251 B6R0.5 C[Si](C)(C)CCS 74594 [0,2,0,0,0,0|1,1,0]=4 252 B6R0.5 NS(=O)(=O)CCO 91995 [0,2,0,0,0,0|2,0,0]=4 253 B6R0.5 O=P(O)(O)CCBr S12083 [0,2,0,0,0,0|2,0,0]=4 254 B6R0.5 O=P(O)(O)CCO D97366 [0,2,0,0,0,0|2,0,0]=4 255 B6R0.5 O=S(=O)(O)CCBr 28570 [0,2,0,0,0,0|2,0,0]=4 256 B6R0.8 CC(C)(C=O)CCl C90225 [0,2,0,0,0,0|1,0,1]=4 257 B6R0.8 CCS(=O)(=O)CCl 72654 [0,2,0,0,0,0|1,0,0]=3 258 B6R0.8 CC[C@](C)(N)C#N 25874 [0,2,0,0,0,0|1,0,1]=4 259 B6R0.8 CNS(=O)(=O)NC D93445 [0,2,0,0,0,0|2,0,0]=4 260 B6R0.9 CCC(C#N)CC AC1599 [0,2,0,0,0,0|1,0,1]=4 261 B6R0.9 CCC(CBr)CBr W17735 [0,2,0,0,0,0|1,0,1]=4 262 B6R0.9 CCN(C#N)CC A12695 [0,2,0,0,0,0|2,0,0]=4 263 B6R0.9 CC[C@@H](CN)CO Y13480 [0,2,0,0,0,0|0,0,2]=4 264 B6R0.9 C\N=C(/NC)SC 66736 [0,2,0,0,0,0|1,1,0]=4 265 B6R0.7 CC(=O)C(C)(C)N 71804 [0,2,0,0,0,0|0,0,0]=2 266 B6R0.7 CC(C)(C)C(=O)[O-] C71251 [0,2,0,0,0,0|1,0,0]=3 267 B6R0.7 CC(C)(Cl)C(=O)Cl S11011 [0,2,0,0,0,0|1,0,0]=3 268 B6R0.7 CC(C)(S)C(=O)O F17054 [0,2,0,0,0,0|1,0,0]=3 269 B6R0.7 CC(C)C(C)(C)Cl H10395 [0,2,0,0,0,0|1,0,1]=4 270 B6R0.7 C[C@H](N)C(C)(C)C F16897 [0,2,0,0,0,0|1,0,1]=4 271 B6R0.7 C[C@H](N)C(C)(C)C N11972 [0,2,0,0,0,0|1,0,1]=4 272 B6R0.7 C[C@H](N)C(C)(C)O 86272 [0,2,0,0,0,0|0,0,2]=4 273 B6R0.7 C[C@H](N)C(C)(F)F 91519 [0,2,0,0,0,0|1,0,1]=4 274 B6R0.7 C[C@H](O)C(C)(C)C D93306 [0,2,0,0,0,0|0,0,2]=4 275 B6R0.7 C[C@H](O)C(C)(C)O D80869 [0,2,0,0,0,0|0,0,2]=4 276 B6R0.7 O=C(O)C(F)(F)F P14585 [0,2,0,0,0,0|2,0,0]=4 277 B6R0.7 O=C(O)C(F)(F)F P15049 [0,2,0,0,0,0|2,0,0]=4 278 B6R0.7 O=C(O)C(F)(F)F P17642 [0,2,0,0,0,0|2,0,0]=4 279 B6R0.7 O=C(O)C(F)(F)F P17643 [0,2,0,0,0,0|2,0,0]=4 280 B6R0.7 O=C(O)C(F)(F)F P18398 [0,2,0,0,0,0|2,0,0]=4 281 B6R0.7 O=C(O)C(F)(F)F P19732 [0,2,0,0,0,0|2,0,0]=4 282 B6R0.7 O=C([O-])C(F)(F)F D76369 [0,2,0,0,0,0|2,0,0]=4 283 B4R1.1 C1CNC1 52818 [1,0,0,1,0,0|1,0,0]=3 284 B4R1.2 C[C@H]1CN1 68557 [1,0,0,1,0,0|1,0,0]=3 285 B4R1.2 IC1CC1 AC5127 [1,0,0,1,0,0|1,0,1]=4 286 B6R1.2 C=C1CCNC1 F13598 [0,1,0,1,0,0|1,0,0]=3 287 B6R1.2 C[C@H]1CCNC1 69327 [0,1,0,1,0,0|1,0,1]=4 288 B6R1.2 C[C@H]1CCSC1 70016 [0,1,0,1,0,0|0,1,1]=4 289 B6R1.2 Cl[C@H]1CCNC1 W15835 [0,1,0,1,0,0|1,0,1]=4 290 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,1,0,1,0,0|1,0,1]=4 291 B6R1.2 F[C@H]1CCNC1 P10396 [0,1,0,1,0,0|1,0,1]=4 292 B6R1.2 F[C@H]1CCNC1 P10397 [0,1,0,1,0,0|1,0,1]=4 293 B6R1.2 IC1=COCC1 P19286 [0,1,0,1,0,0|1,0,1]=4 294 B6R1.2 I[C@H]1CCOC1 37310 [0,1,0,1,0,0|1,0,1]=4 295 B6R1.2 I[C@H]1CCOC1 37311 [0,1,0,1,0,0|1,0,1]=4 296 B6R1.2 NC1=NCCO1 53947 [0,1,0,1,0,0|1,0,1]=4 297 B6R1.2 NN1CCCC1 F13227 [0,1,0,1,0,0|2,0,0]=4 298 B6R1.2 NN1CCCC1 S12058 [0,1,0,1,0,0|2,0,0]=4 299 B6R1.2 N[C@H]1CCSC1 70834 [0,1,0,1,0,0|1,0,1]=4 300 B6R1.2 O=C1C=CCN1 AC1277 [0,1,0,1,0,0|0,0,2]=4 301 B6R1.2 O=C1CNCN1 25530 [0,1,0,1,0,0|1,0,0]=3 302 B6R1.2 O[C@H]1CCSC1 50208 [0,1,0,1,0,0|0,0,2]=4 303 B6R1.3 BrCCC1CC1 32177 [0,1,0,1,0,0|1,0,1]=4 304 B6R1.3 BrCC[C@H]1CO1 F20905 [0,1,0,1,0,0|0,0,2]=4 305 B6R1.3 CNCC1CC1 P11100 [0,1,0,1,0,0|1,0,1]=4 306 B6R1.3 ICCC1CC1 73383 [0,1,0,1,0,0|1,0,1]=4 307 B6R1.5 CC1CC(=O)C1 P12177 [0,1,0,1,0,0|0,0,0]=2 308 B6R1.5 CC1CC(N)C1 72358 [0,1,0,1,0,0|1,0,1]=4 309 B6R1.5 CN1CC(=O)C1 P15929 [0,1,0,1,0,0|0,0,0]=2 310 B6R1.5 CN1CC(Cl)C1 P18477 [0,1,0,1,0,0|1,0,1]=4 311 B6R1.5 CN1CC(N)C1 37022 [0,1,0,1,0,0|1,0,1]=4 312 B6R1.5 CN1CC(O)C1 37023 [0,1,0,1,0,0|0,0,2]=4 313 B6R1.5 C[C@H]1CC(=O)O1 AT19323 [0,1,0,1,0,0|0,0,0]=2 314 B6R1.5 C[C@H]1C[C@@H](N)C1 P18428 [0,1,0,1,0,0|1,0,1]=4 315 B6R1.5 C[C@H]1C[C@H](N)C1 D79129 [0,1,0,1,0,0|1,0,1]=4 316 B6R1.5 NC1CC(F)C1 80871 [0,1,0,1,0,0|1,0,1]=4 317 B6R1.5 NC1CC(N)C1 38579 [0,1,0,1,0,0|1,0,1]=4 318 B6R1.5 NN1CC(O)C1 P15912 [0,1,0,1,0,0|2,0,0]=4 319 B6R1.5 N[C@H]1C[C@@H](F)C1 P16188 [0,1,0,1,0,0|1,0,1]=4 320 B6R1.5 N[C@H]1C[C@@H](N)C1 38580 [0,1,0,1,0,0|1,0,1]=4 321 B6R1.5 N[C@H]1C[C@H](O)C1 31135 [0,1,0,1,0,0|0,0,2]=4 322 B6R1.5 O=C1CC(O)C1 P12929 [0,1,0,1,0,0|0,0,0]=2 323 B6R1.5 OC1CC(F)C1 80872 [0,1,0,1,0,0|0,0,2]=4 324 B6R1.5 OC1CC(O)C1 P18335 [0,1,0,1,0,0|0,0,2]=4 325 B6R1.5 O[C@H]1C[C@@H](O)C1 P20298 [0,1,0,1,0,0|0,0,2]=4 326 B6R1.5 O[C@H]1C[C@H](F)C1 38850 [0,1,0,1,0,0|0,0,2]=4 327 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,1,0,1,0,0|0,0,2]=4 328 B6R1.8 OC[C@H]1C[C@@H]1F CS3459 [0,1,0,1,0,0|1,0,1]=4 329 B6R1.9 CC1(C)C[C@@H]1N 69330 [0,1,0,1,0,0|1,0,1]=4 330 B6R1.10 CC1(F)CNC1 88058 [0,1,0,1,0,0|1,0,1]=4 331 B6R1.10 CC1(N)CCC1 P10590 [0,1,0,1,0,0|1,0,1]=4 332 B6R1.10 CC1(N)CCC1 P10892 [0,1,0,1,0,0|1,0,1]=4 333 B6R1.10 CC1(N)COC1 52948 [0,1,0,1,0,0|1,0,1]=4 334 B6R1.10 CC1(N)CSC1 P16047 [0,1,0,1,0,0|1,0,1]=4 335 B6R1.10 CC1(O)CCC1 83777 [0,1,0,1,0,0|0,0,2]=4 336 B6R1.10 CC1(O)CNC1 54439 [0,1,0,1,0,0|0,0,2]=4 337 B6R1.10 CC1(O)CSC1 P15377 [0,1,0,1,0,0|0,0,2]=4 338 B6R1.10 O=S1(=O)CCN1 AT12682 [0,1,0,1,0,0|2,0,0]=4 339 B6R1.11 C[C@H](N)C1CC1 N10509 [0,1,0,1,0,0|1,0,1]=4 340 B6R1.11 C[C@H](N)C1CC1 W12229 [0,1,0,1,0,0|1,0,1]=4 341 B6R1.11 C[C@H](O)C1CC1 C77522 [0,1,0,1,0,0|0,0,2]=4 342 B6R1.11 C[C@H](O)C1CC1 C77523 [0,1,0,1,0,0|0,0,2]=4 343 B6R1.11 O=C([O-])[C@@H]1CO1 50549 [0,1,0,1,0,0|1,0,0]=3 344 B6R1.11 O=C([O-])[C@@H]1CO1 50593 [0,1,0,1,0,0|1,0,0]=3 345 B6R1.11 O=[S@]([O-])C1CC1 29996 [0,1,0,1,0,0|2,0,0]=4 346 B6R1.4 CC1NCC1F P20228 [0,1,0,1,0,0|1,0,1]=4 347 B6R1.4 CC1OCC1O P16543 [0,1,0,1,0,0|0,0,2]=4 348 B6R1.4 C[C@@H]1OCC1=O P16003 [0,1,0,1,0,0|0,0,0]=2 349 B6R1.4 C[C@H]1CCC1=O W18267 [0,1,0,1,0,0|0,0,0]=2 350 B6R1.4 C[C@H]1CNC1=O P20594 [0,1,0,1,0,0|0,0,0]=2 351 B6R1.4 C[C@H]1NC[C@@H]1F P20392 [0,1,0,1,0,0|1,0,1]=4 352 B6R1.4 C[C@H]1NC[C@@H]1O D79131 [0,1,0,1,0,0|0,0,2]=4 353 B6R1.4 C[C@H]1NC[C@@H]1O P18430 [0,1,0,1,0,0|0,0,2]=4 354 B6R1.4 NC1CCC1F P20418 [0,1,0,1,0,0|1,0,1]=4 355 B6R1.4 NC1CCC1O 94999 [0,1,0,1,0,0|0,0,2]=4 356 B6R1.4 N[C@@H]1CC[C@@H]1O P18786 [0,1,0,1,0,0|0,0,2]=4 357 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,1,0,1,0,0|0,0,0]=2 358 B6R1.4 OC1CCC1O D79179 [0,1,0,1,0,0|0,0,2]=4 359 B6R1.4 O[C@H]1CC[C@@H]1O P21043 [0,1,0,1,0,0|0,0,2]=4 360 B6R1.6 BrC[C@H]1CCO1 28585 [0,1,0,1,0,0|0,0,2]=4 361 B6R1.6 BrC[C@H]1CCO1 D97141 [0,1,0,1,0,0|0,0,2]=4 362 B6R1.6 BrC[C@H]1CCO1 P21121 [0,1,0,1,0,0|0,0,2]=4 363 B6R1.6 CNC1CCC1 20929 [0,1,0,1,0,0|1,0,1]=4 364 B6R1.6 NC[C@H]1CCN1 20184 [0,1,0,1,0,0|1,0,1]=4 365 B6R1.6 NC[C@H]1CCO1 P20441 [0,1,0,1,0,0|0,0,2]=4 366 B6R1.6 NNC1CCC1 AB1362 [0,1,0,1,0,0|1,0,1]=4 367 B6R1.6 NNC1CCC1 BL010353 [0,1,0,1,0,0|1,0,1]=4 368 B6R1.6 O=CC1COC1 84841 [0,1,0,1,0,0|1,0,1]=4 369 B6R1.6 OC[C@H]1CCN1 36269 [0,1,0,1,0,0|1,0,1]=4 370 B6R1.6 OC[C@H]1CCN1 38353 [0,1,0,1,0,0|1,0,1]=4 371 B6R1.6 OC[C@H]1CCN1 38354 [0,1,0,1,0,0|1,0,1]=4 372 B6R1.6 OC[C@H]1CCO1 26540 [0,1,0,1,0,0|0,0,2]=4 373 B6R1.6 OC[C@H]1CCO1 AT10832 [0,1,0,1,0,0|0,0,2]=4 374 B6R1.6 OC[C@H]1CCO1 P19736 [0,1,0,1,0,0|0,0,2]=4 375 B6R1.7 CC1(CN)CC1 W10016 [0,1,0,1,0,0|1,0,1]=4 376 B6R1.7 NC1(CF)CC1 72945 [0,1,0,1,0,0|1,0,1]=4 377 B6R1.7 NC1(CO)CC1 32781 [0,1,0,1,0,0|1,0,1]=4 378 B6R1.7 NCC1(O)CC1 AC3228 [0,1,0,1,0,0|0,0,2]=4 379 B6R1.7 OCC1(F)CC1 72692 [0,1,0,1,0,0|1,0,1]=4 380 B6R1.7 OCC1(O)CC1 72268 [0,1,0,1,0,0|0,0,2]=4