0 B5R0.3 C=C[C@@H](N)CO 52208 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.3 C=C[C@@H](N)CO 52209 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 C=C[C@@H](N)CO 52211 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 C=C[C@@H](O)CO 56500 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.3 C=C[C@H](C)ON F31247 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.3 CCC(=O)CN S11993 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 CC[C@H](C)CN 88665 [0,0,0,0,0,0|1,0,1]=2 7 B5R0.3 CC[C@H](N)C#N 98383 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.3 CC[PH](=O)CC C77650 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.3 CN[C@@H](C)CO AC8719 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.3 CN[C@@H](C)CO C77593 [0,0,0,0,0,0|1,0,2]=3 11 B5R0.3 CN[C@@H](C)CO D80042 [0,0,0,0,0,0|1,0,2]=3 12 B5R0.3 CN[C@@H](C)CO D80344 [0,0,0,0,0,0|1,0,2]=3 13 B5R0.3 CN[C@@H](C)CO D82586 [0,0,0,0,0,0|1,0,2]=3 14 B5R0.3 CO[C@@H](C)CN 91001 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.3 CO[C@@H](C)CO 91002 [0,0,0,0,0,0|1,0,2]=3 16 B5R0.3 C[C@@H](CN)CCl 72948 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.3 C[C@@H](CO)CBr AB3182 [0,0,0,0,0,0|1,0,2]=3 18 B5R0.3 FCC(I)CF AC4509 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.3 NC[C@H](Br)CBr AC1488 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.3 NC[C@H](F)CO 94841 [0,0,0,0,0,0|2,0,2]=4 21 B5R0.3 NC[C@H](F)CO 94845 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.3 NC[C@H](F)CO 94846 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.3 NC[C@H](O)CCl C10413 [0,0,0,0,0,0|3,0,1]=4 24 B5R0.3 NC[C@H](O)CF 94771 [0,0,0,0,0,0|3,0,1]=4 25 B5R0.3 OC[C@H](O)CF 65949 [0,0,0,0,0,0|2,0,2]=4 26 B5R0.3 OC[C@H](O)CF F14582 [0,0,0,0,0,0|2,0,2]=4 27 B4R0.1 C#C[C@H](C)N AB1311 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 C#C[C@H](C)N F31055 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C=C[C@H](C)N 81150 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 C=C[C@H](C)N C77628 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 C=C[C@H](C)N N11410 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 CC(C)CBr P19652 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.1 CC[C@H](C)N 74047 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.1 C[C@H](Br)CN F11189 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 C[C@H](Br)CO W17591 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 C[C@H](Cl)CN Y14715 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 C[C@H](N)C#N I11084 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.1 C[C@H](N)CF AC1136 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 C[C@H](N)CF AC6177 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 C\C=C(\C)Br D93160 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.1 NCC(=O)O A10882 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.1 NCC(=O)O T72551 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.1 NCC(F)F C16390 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 O=C([O-])C[O-] 47204 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 BrCCCBr D77913 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.2 C#CCCCl C77663 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 C#CCCI AC1965 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 C#CCCN 31177 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 C#CCCN 68194 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 C=CCNN D79874 [1,0,0,0,0,0|3,0,0]=4 51 B4R0.2 C=C\C=C/C T71862 [1,0,0,0,0,0|1,0,2]=4 52 B4R0.2 CCCCN T70838 [1,0,0,0,0,0|1,0,1]=3 53 B4R0.2 CCONC AT14498 [1,0,0,0,0,0|3,0,0]=4 54 B4R0.2 COCCI A50601 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.2 CSCCN D73275 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.2 NCCCF 61303 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.2 NCCCN T70045 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.2 NCCCS A11074 [1,0,0,0,0,0|1,1,1]=4 59 B4R0.2 N\C=C\C=O W10858 [1,0,0,0,0,0|1,0,2]=4 60 B4R0.2 OCCCO D77845 [1,0,0,0,0,0|1,0,2]=4 61 B4R0.2 OCCCS D78398 [1,0,0,0,0,0|1,0,2]=4 62 B4R0.2 SCCCBr 77989 [1,0,0,0,0,0|1,1,1]=4 63 B6R0.1 C=CC[C@H](N)CO F16846 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.1 CCC[C@@H](Br)CC D78429 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.1 CCC[C@H](N)CO C13482 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.1 CCO[C@@H](C)CO 91003 [0,1,0,0,0,0|0,0,2]=3 67 B6R0.1 CC[C@H](S)CCO D84734 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.1 COC[C@@H](O)CN 94767 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.1 NCC[C@H](O)CO F51073 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.1 N[C@H](CO)CCO AB10026 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.1 N[C@H](CO)CCO AB10027 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.1 N[C@H](CS)CCS F52529 [0,1,0,0,0,0|1,1,1]=4 73 B6R0.3 C=C(CBr)C(=O)O 74879 [0,1,0,0,0,0|1,0,2]=4 74 B6R0.3 C=C(I)[C@@H](C)CI 27069 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.3 C=C[C@H](C)C(=O)O T72590 [0,1,0,0,0,0|0,0,2]=3 76 B6R0.3 C=C[C@H](N)C(=O)O 33352 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.3 C=C[C@H](N)C(=O)O 39549 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.3 CC(C)[C@@H](C)CO D93394 [0,1,0,0,0,0|0,0,2]=3 79 B6R0.3 CCN(C)C(C)=O F19909 [0,1,0,0,0,0|1,0,0]=2 80 B6R0.3 CC[C@H](C)C(=O)O 88659 [0,1,0,0,0,0|0,0,0]=1 81 B6R0.3 CC[C@H](N)C(N)=O I10243 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.3 CC[C@H](N)[C@@H](C)O N14663 [0,1,0,0,0,0|1,0,2]=4 83 B6R0.3 C[C@@H](CN)C(=O)O F15101 [0,1,0,0,0,0|1,0,0]=2 84 B6R0.3 C[C@@H](CN)C(=O)O F15242 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [0,1,0,0,0,0|1,0,0]=2 86 B6R0.3 C[C@H](C#N)C(=O)O C75969 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.3 C[C@H](ON)C(=O)O AT14512 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 C[C@H](ON)C(=O)O Y13476 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.3 N#C[C@@H](Br)C(N)=O A11896 [0,1,0,0,0,0|2,0,1]=4 90 B6R0.3 NC(=O)[C@@H](N)CO D75098 [0,1,0,0,0,0|2,0,0]=3 91 B6R0.3 NC[C@H](F)C(=O)O T73016 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.3 NC[C@H](O)C(=O)O O10173 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [0,1,0,0,0,0|2,0,0]=3 95 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.8 C#CC(C)(C)CO 20986 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.8 CC(C)(C=O)CCl C90225 [0,1,0,0,0,0|1,0,0]=2 99 B6R0.8 CC(O)(CO)CO AC1642 [0,1,0,0,0,0|1,0,2]=4 100 B6R0.8 CC[C@](C)(N)C#N 25874 [0,1,0,0,0,0|1,0,1]=3 101 B6R0.8 COC(C)(C)CBr 71702 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.9 CCC(C#N)CC AC1599 [0,1,0,0,0,0|1,0,1]=3 103 B6R0.9 CCC(CBr)CBr W17735 [0,1,0,0,0,0|1,0,1]=3 104 B6R0.9 CCN(C#N)CC A12695 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.9 CC[C@@H](CN)CO Y13480 [0,1,0,0,0,0|0,0,2]=3 106 B6R0.9 CO[C@@H](CN)CO P20679 [0,1,0,0,0,0|1,0,2]=4 107 B6R0.9 O=CC(C=O)C=O 25510 [0,1,0,0,0,0|1,0,2]=4 108 B6R1.2 C[C@H]1CCNC1 69327 [0,0,0,1,0,0|1,0,1]=3 109 B6R1.2 C[C@H]1CCSC1 70016 [0,0,0,1,0,0|0,1,1]=3 110 B6R1.2 Cl[C@H]1CCNC1 W15835 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.2 Cl[C@H]1CCOC1 N12419 [0,0,0,1,0,0|1,0,2]=4 112 B6R1.2 F[C@H]1CCNC1 P10396 [0,0,0,1,0,0|2,0,1]=4 113 B6R1.2 F[C@H]1CCNC1 P10397 [0,0,0,1,0,0|2,0,1]=4 114 B6R1.2 IC1=COCC1 P19286 [0,0,0,1,0,0|1,0,2]=4 115 B6R1.2 I[C@H]1CCOC1 37310 [0,0,0,1,0,0|1,0,2]=4 116 B6R1.2 I[C@H]1CCOC1 37311 [0,0,0,1,0,0|1,0,2]=4 117 B6R1.2 N[C@H]1CCSC1 70834 [0,0,0,1,0,0|1,1,1]=4 118 B6R1.2 O[C@H]1CCSC1 50208 [0,0,0,1,0,0|1,1,1]=4 119 B6R1.4 CC1NCC1F P20228 [0,0,0,1,0,0|2,0,1]=4 120 B6R1.4 CC1OCC1O P16543 [0,0,0,1,0,0|1,0,2]=4 121 B6R1.4 C[C@@H]1OCC1=O P16003 [0,0,0,1,0,0|1,0,0]=2 122 B6R1.4 C[C@H]1CCC1=O W18267 [0,0,0,1,0,0|0,0,0]=1 123 B6R1.4 C[C@H]1CNC1=O P20594 [0,0,0,1,0,0|1,0,0]=2 124 B6R1.4 C[C@H]1NC[C@@H]1F P20392 [0,0,0,1,0,0|2,0,1]=4 125 B6R1.4 C[C@H]1NC[C@@H]1O D79131 [0,0,0,1,0,0|1,0,2]=4 126 B6R1.4 C[C@H]1NC[C@@H]1O P18430 [0,0,0,1,0,0|1,0,2]=4 127 B6R1.4 NC1CCC1F P20418 [0,0,0,1,0,0|2,0,1]=4 128 B6R1.4 NC1CCC1O 94999 [0,0,0,1,0,0|1,0,2]=4 129 B6R1.4 N[C@@H]1CC[C@@H]1O P18786 [0,0,0,1,0,0|1,0,2]=4 130 B6R1.4 O=C1CC[C@@H]1Br P18435 [0,0,0,1,0,0|1,0,0]=2 131 B6R1.4 OC1CCC1O D79179 [0,0,0,1,0,0|1,0,2]=4 132 B6R1.4 O[C@H]1CC[C@@H]1O P21043 [0,0,0,1,0,0|1,0,2]=4 133 B6R1.6 BrC[C@H]1CCO1 28585 [0,0,0,1,0,0|2,0,1]=4 134 B6R1.6 BrC[C@H]1CCO1 D97141 [0,0,0,1,0,0|2,0,1]=4 135 B6R1.6 BrC[C@H]1CCO1 P21121 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.6 C#C[C@@H]1CCO1 P18800 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.6 CNC1CCC1 20929 [0,0,0,1,0,0|2,0,0]=3 138 B6R1.6 CSC1CNC1 37205 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.6 FCC1CNC1 86811 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.6 N#CC1CNC1 CS1269 [0,0,0,1,0,0|2,0,1]=4 141 B6R1.6 N#CC1COC1 81313 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.6 N#C[C@@H]1CCN1 P18399 [0,0,0,1,0,0|2,0,1]=4 143 B6R1.6 NCC1CNC1 26899 [0,0,0,1,0,0|2,0,1]=4 144 B6R1.6 NC[C@H]1CCN1 20184 [0,0,0,1,0,0|2,0,1]=4 145 B6R1.6 NC[C@H]1CCO1 P20441 [0,0,0,1,0,0|2,0,1]=4 146 B6R1.6 NNC1CCC1 AB1362 [0,0,0,1,0,0|2,0,0]=3 147 B6R1.6 NNC1CCC1 BL010353 [0,0,0,1,0,0|2,0,0]=3 148 B6R1.6 NNC1CNC1 BL010350 [0,0,0,1,0,0|3,0,0]=4 149 B6R1.6 NNC1COC1 BL010351 [0,0,0,1,0,0|3,0,0]=4 150 B6R1.6 NNC1CSC1 BL010352 [0,0,0,1,0,0|3,0,0]=4 151 B6R1.6 O=CC1COC1 84841 [0,0,0,1,0,0|1,0,0]=2 152 B6R1.6 OCC1CNC1 65945 [0,0,0,1,0,0|1,0,2]=4 153 B6R1.6 OC[C@H]1CCN1 36269 [0,0,0,1,0,0|1,0,2]=4 154 B6R1.6 OC[C@H]1CCN1 38353 [0,0,0,1,0,0|1,0,2]=4 155 B6R1.6 OC[C@H]1CCN1 38354 [0,0,0,1,0,0|1,0,2]=4 156 B6R1.6 OC[C@H]1CCO1 26540 [0,0,0,1,0,0|1,0,2]=4 157 B6R1.6 OC[C@H]1CCO1 AT10832 [0,0,0,1,0,0|1,0,2]=4 158 B6R1.6 OC[C@H]1CCO1 P19736 [0,0,0,1,0,0|1,0,2]=4 159 B6R1.7 C#CC1(N)CC1 70853 [0,0,0,1,0,0|2,0,1]=4 160 B6R1.7 CC1(CN)CC1 W10016 [0,0,0,1,0,0|1,0,1]=3 161 B6R1.7 CC1(CO)N=N1 F18398 [0,0,0,1,0,0|3,0,0]=4 162 B6R1.7 C[C@]1(CO)CO1 95575 [0,0,0,1,0,0|1,0,2]=4 163 B6R1.7 NC1(CF)CC1 72945 [0,0,0,1,0,0|2,0,1]=4 164 B6R1.7 NC1(CO)CC1 32781 [0,0,0,1,0,0|1,0,2]=4 165 B6R1.7 NCC1(O)CC1 AC3228 [0,0,0,1,0,0|2,0,1]=4 166 B6R1.7 OCC1(F)CC1 72692 [0,0,0,1,0,0|1,0,2]=4 167 B6R1.7 OCC1(O)CC1 72268 [0,0,0,1,0,0|1,0,2]=4 168 B6R1.8 C[C@H]1C[C@@H]1CO 72702 [0,0,0,1,0,0|0,0,2]=3 169 B6R1.8 OC[C@H]1C[C@@H]1F CS3459 [0,0,0,1,0,0|1,0,2]=4 170 B3R0.1 CCNN D79778 [2,0,0,0,0,0|2,0,0]=4 171 B3R0.1 CCON C13232 [2,0,0,0,0,0|2,0,0]=4 172 B3R0.1 C[Se][Se]C H10908 [2,0,0,0,0,0|2,0,0]=4 173 B3R0.1 ClCCI T71139 [2,0,0,0,0,0|2,0,0]=4 174 B3R0.1 NCCN A12036 [2,0,0,0,0,0|2,0,0]=4 175 B3R0.1 NCCN T72722 [2,0,0,0,0,0|2,0,0]=4 176 B3R0.2 CC(=O)[O-] AC2626 [2,0,0,0,0,0|1,0,1]=4 177 B3R0.2 CC(=O)[O-] D70195 [2,0,0,0,0,0|1,0,1]=4 178 B3R0.2 CC(=O)[O-] I11566 [2,0,0,0,0,0|1,0,1]=4 179 B3R0.2 CC(Br)Br D78418 [2,0,0,0,0,0|2,0,0]=4 180 B3R0.2 C[13C](=O)O 41422 [2,0,0,0,0,0|1,0,1]=4 181 B3R0.2 C[S+](C)C AC2631 [2,0,0,0,0,0|1,0,1]=4 182 B3R0.2 [13CH3]C(=O)O 41421 [2,0,0,0,0,0|1,0,1]=4 183 B5R0.1 C=C(C)CON F31248 [1,1,0,0,0,0|1,0,1]=4 184 B5R0.1 C=CC[C@H](C)O 71459 [1,1,0,0,0,0|0,0,2]=4 185 B5R0.1 C=CC[C@H](C)O A12634 [1,1,0,0,0,0|0,0,2]=4 186 B5R0.1 CCC[C@H](C)N P14575 [1,1,0,0,0,0|1,0,0]=3 187 B5R0.1 CCC[C@H](C)N Y10887 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.1 CN(C)CC=O D88083 [1,1,0,0,0,0|1,0,0]=3 189 B5R0.1 CN(C)CCO D93012 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.1 CNCC(=O)[O-] F20742 [1,1,0,0,0,0|1,0,1]=4 191 B5R0.1 CNCC(F)F D86102 [1,1,0,0,0,0|2,0,0]=4 192 B5R0.1 CNC[C@H](C)O AC1157 [1,1,0,0,0,0|0,0,1]=3 193 B5R0.1 CNC[C@H](C)O N12528 [1,1,0,0,0,0|0,0,1]=3 194 B5R0.1 COC[C@H](C)Br 78860 [1,1,0,0,0,0|1,0,0]=3 195 B5R0.1 COC[C@H](C)N 25526 [1,1,0,0,0,0|1,0,0]=3 196 B5R0.1 COC[C@H](C)N D95458 [1,1,0,0,0,0|1,0,0]=3 197 B5R0.1 COC[C@H](C)N W17998 [1,1,0,0,0,0|1,0,0]=3 198 B5R0.1 C[C@H](N)CC#N 12486 [1,1,0,0,0,0|1,0,1]=4 199 B5R0.1 C[C@H](O)CC#N 87623 [1,1,0,0,0,0|0,0,2]=4 200 B5R0.1 C[C@H](O)CCN 83616 [1,1,0,0,0,0|0,0,1]=3 201 B5R0.1 C[C@H](O)CON O10313 [1,1,0,0,0,0|1,0,1]=4 202 B5R0.1 C[S+](C)CCCl 77752 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.1 NCCC(F)F D77085 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.1 OCCC(F)F P18054 [1,1,0,0,0,0|2,0,0]=4 205 B5R0.4 C#CC(C)(C)Br AB8396 [1,1,0,0,0,0|1,0,1]=4 206 B5R0.4 CC(C)(Br)CN 55595 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.4 CC(C)(C)NO 77598 [1,1,0,0,0,0|1,0,1]=4 208 B5R0.4 CC(C)(Cl)CCl H11156 [1,1,0,0,0,0|1,0,1]=4 209 B5R0.4 CC(C)(F)CBr 29918 [1,1,0,0,0,0|1,0,1]=4 210 B5R0.4 CC(C)(F)CO P17817 [1,1,0,0,0,0|0,0,2]=4 211 B5R0.4 CC(C)(O)CBr A11164 [1,1,0,0,0,0|1,0,1]=4 212 B5R0.4 CO[P@@](C)(=O)Cl D95174 [1,1,0,0,0,0|2,0,0]=4 213 B5R0.5 CC(=O)[C@H](C)N D76571 [1,1,0,0,0,0|0,0,1]=3 214 B5R0.5 CC(=S)N(C)C 76921 [1,1,0,0,0,0|1,1,0]=4 215 B5R0.5 CN(C)C(=N)N 71417 [1,1,0,0,0,0|2,0,0]=4 216 B5R0.5 C[C@H](N)C(N)=O 25148 [1,1,0,0,0,0|1,0,0]=3 217 B5R0.5 C[C@H](O)C(=N)N 71516 [1,1,0,0,0,0|2,0,0]=4 218 B5R0.5 C[C@H](O)[C@H](C)O C91323 [1,1,0,0,0,0|0,0,1]=3 219 B5R0.2 C#CCCC=C T71785 [1,1,0,0,0,0|1,0,1]=4 220 B5R0.2 C#CCCC=O 89357 [1,1,0,0,0,0|0,0,1]=3 221 B5R0.2 C#CCCCI C78094 [1,1,0,0,0,0|1,0,1]=4 222 B5R0.2 C#CCCCN 72839 [1,1,0,0,0,0|1,0,1]=4 223 B5R0.2 C#CCOCC C90311 [1,1,0,0,0,0|1,0,1]=4 224 B5R0.2 C=CCCNC W16107 [1,1,0,0,0,0|1,0,0]=3 225 B5R0.2 CCCCON 31644 [1,1,0,0,0,0|0,0,2]=4 226 B5R0.2 COCCCO D77912 [1,1,0,0,0,0|0,0,2]=4 227 B5R0.2 NCCCCCl F19552 [1,1,0,0,0,0|1,0,1]=4 228 B5R0.2 NNCCCO AB9423 [1,1,0,0,0,0|2,0,0]=4 229 B5R0.2 O=CCCCO 55817 [1,1,0,0,0,0|0,0,0]=2 230 B7R0.2 C=C[C@@H](O)CC(C)C A12558 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.2 CC(C)CN(C)N=O D93466 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.2 CC[C@H](C)CC(=O)O 63986 [0,2,0,0,0,0|0,0,0]=2 233 B7R0.2 CC[C@H](C)CC(C)=O A11862 [0,2,0,0,0,0|0,0,0]=2 234 B7R0.2 CC[C@H](N)CC(=O)O 51922 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.2 CC[C@H](N)CC(=O)O 52000 [0,2,0,0,0,0|1,0,0]=3 236 B7R0.2 CC[C@H](O)CC(=O)O C14017 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.2 COC(C)CC(C)O 78061 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.2 CO\C(C)=C/C(C)=O D93418 [0,2,0,0,0,0|1,0,1]=4 239 B7R0.2 N[C@H](CO)CC(=O)O D95019 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.2 N[C@H](CO)CC(=O)O F14029 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [0,2,0,0,0,0|1,0,1]=4 242 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [0,2,0,0,0,0|1,0,1]=4 243 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [0,2,0,0,0,0|1,0,1]=4 244 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [0,2,0,0,0,0|1,0,0]=3 245 B7R0.5 CCC[C@H](O)C(=O)O 77792 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.5 CNC[C@H](N)C(=O)O N10392 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.5 COC[C@H](Br)C(=O)O C76037 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [0,2,0,0,0,0|1,0,0]=3 251 B7R0.5 NCC[C@H](F)C(=O)O D71941 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [0,2,0,0,0,0|1,0,0]=3 255 B7R0.10 C=CC(=O)N(C)OC AT20366 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.10 CCC(C)[C@H](N)C#N AR2444 [0,2,0,0,0,0|1,0,1]=4 257 B7R0.10 CC[C@@H](C)[C@@H](N)CO 73347 [0,2,0,0,0,0|0,0,2]=4 258 B7R0.10 CC[C@H](Br)C(=O)OC D86786 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.10 CC[C@H](O)C(=O)OC 98375 [0,2,0,0,0,0|1,0,0]=3 260 B7R0.10 CN[C@@H](C)C(=O)OC D84514 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.10 COC(=O)[C@@H](Br)CO AB21729 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.10 COC(=O)[C@@H](C)CBr T71508 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.10 COC(=O)[C@@H](Cl)CCl D77820 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.10 COC(=O)[C@@H](N)CCl FD3044 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.10 COC(=O)[C@@H](O)CN AC4978 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.10 COC(=O)[C@@H](O)CN D97235 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.10 COC(=O)[C@@H](O)CO FD9041 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.11 CC(C)(CO)CCO W16131 [0,2,0,0,0,0|0,0,2]=4 269 B7R0.11 CCC(C)(C)CCCl F50555 [0,2,0,0,0,0|1,0,1]=4 270 B7R0.11 CCCC(C)(C)C#N T70545 [0,2,0,0,0,0|1,0,1]=4 271 B7R0.11 CCC[C@](C)(N)C#N 20848 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.11 COCC(C)(C)CO BL000418 [0,2,0,0,0,0|0,0,2]=4 273 B7R0.12 CCCC(CO)CO AB7729 [0,2,0,0,0,0|0,0,2]=4 274 B7R0.12 CCN(CCO)N=O T71710 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.12 CCN[C@@H](CC)CO 29377 [0,2,0,0,0,0|0,0,2]=4 276 B7R0.13 C=CC(C)(C)C(=O)O F12167 [0,2,0,0,0,0|0,0,2]=4 277 B7R0.13 CC(=O)C(C)(C)C#N Y10746 [0,2,0,0,0,0|1,0,1]=4 278 B7R0.13 CC(=O)C(C)(C)CO Y13534 [0,2,0,0,0,0|1,0,0]=3 279 B7R0.13 CC(C)(C#N)C(=O)O 30621 [0,2,0,0,0,0|1,0,1]=4 280 B7R0.13 CC(C)(C#N)C(N)=O L10085 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.13 CC(C)(CN)C(=O)O D76726 [0,2,0,0,0,0|1,0,0]=3 282 B7R0.13 CCC(C)(C)[S@@](N)=O 97000 [0,2,0,0,0,0|1,0,0]=3 283 B7R0.13 CCC(C)(C)[S@@](N)=O 97001 [0,2,0,0,0,0|1,0,0]=3 284 B7R0.13 CC[C@](C)(N)C(=O)O 63927 [0,2,0,0,0,0|0,0,0]=2 285 B7R0.13 CC[C@](C)(N)C(=O)O F12073 [0,2,0,0,0,0|0,0,0]=2 286 B7R0.13 CC[C@](C)(O)C(=O)O D78565 [0,2,0,0,0,0|0,0,0]=2 287 B7R0.13 COC(C)(C)C(N)=O Y13489 [0,2,0,0,0,0|1,0,0]=3 288 B7R0.13 C[C@](Cl)(CCl)C(=O)O W18728 [0,2,0,0,0,0|1,0,0]=3 289 B7R0.13 C[C@](N)(CO)C(=O)O 64334 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.13 NCC(F)(F)C(=O)O 51202 [0,2,0,0,0,0|2,0,0]=4 291 B7R0.14 CN(N=O)C(C)(C)C D93415 [0,2,0,0,0,0|2,0,0]=4 292 B7R0.14 C[C@H](C=O)C(F)(F)F F16383 [0,2,0,0,0,0|1,0,0]=3 293 B7R0.15 CC(C)C(CO)CO 73803 [0,2,0,0,0,0|0,0,2]=4 294 B7R0.15 CCN(CC)C(=O)Cl F20301 [0,2,0,0,0,0|1,0,0]=3 295 B7R0.15 CC[C@@H](CO)C(C)C C74656 [0,2,0,0,0,0|0,0,2]=4 296 B7R0.15 CC[C@H](NC)C(=O)O W18322 [0,2,0,0,0,0|0,0,0]=2 297 B7R0.15 CC[C@H](OC)C(=O)O AC6372 [0,2,0,0,0,0|0,0,0]=2 298 B7R0.15 CN[C@@H](CO)C(=O)O F11106 [0,2,0,0,0,0|1,0,0]=3 299 B7R0.15 COC(OC)C(C)C D93459 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.15 COC(OC)[C@H](C)Br AC5914 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,2,0,0,0,0|1,0,1]=4 302 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,2,0,0,0,0|0,0,0]=2 303 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,2,0,0,0,0|0,0,0]=2 304 B7R0.16 CC(C)[C@H](N)C(N)=O AC1523 [0,2,0,0,0,0|1,0,0]=3 305 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,2,0,0,0,0|1,0,0]=3 306 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,2,0,0,0,0|1,0,0]=3 307 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,2,0,0,0,0|1,0,0]=3 308 B7R0.18 C#CC(N)(CC)CC 20511 [0,2,0,0,0,0|1,0,1]=4 309 B7R0.18 CCC(N)(C#N)CC 20841 [0,2,0,0,0,0|1,0,1]=4 310 B5R1.2 C=C1COC1 P17999 [1,0,0,1,0,0|1,0,1]=4 311 B5R1.2 C[C@H]1CCN1 98100 [1,0,0,1,0,0|1,0,0]=3 312 B5R1.2 C[C@H]1CCN1 P21034 [1,0,0,1,0,0|1,0,0]=3 313 B5R1.2 ClC1CCC1 T70092 [1,0,0,1,0,0|1,0,0]=3 314 B5R1.2 ClC1CNC1 37968 [1,0,0,1,0,0|2,0,0]=4 315 B5R1.2 ClC1COC1 CS1986 [1,0,0,1,0,0|2,0,0]=4 316 B5R1.2 FC1CNC1 SC2901 [1,0,0,1,0,0|2,0,0]=4 317 B5R1.2 IC1CCC1 P17114 [1,0,0,1,0,0|1,0,0]=3 318 B5R1.2 NC1CSC1 39038 [1,0,0,1,0,0|2,0,0]=4 319 B5R1.2 SC1CNC1 38596 [1,0,0,1,0,0|1,1,0]=4 320 B5R1.2 SC1COC1 32902 [1,0,0,1,0,0|1,1,0]=4 321 B5R1.3 ICC1CC1 P19124 [1,0,0,1,0,0|1,0,1]=4 322 B5R1.3 NNC1CC1 26649 [1,0,0,1,0,0|2,0,0]=4 323 B5R1.3 NNC1CC1 BL010354 [1,0,0,1,0,0|2,0,0]=4 324 B5R1.4 CC1CC1N 72192 [1,0,0,1,0,0|1,0,0]=3 325 B5R1.4 CC1CC1N 72742 [1,0,0,1,0,0|1,0,0]=3 326 B5R1.4 N[C@@H]1C[C@@H]1F D79320 [1,0,0,1,0,0|2,0,0]=4 327 B5R1.4 N[C@@H]1C[C@@H]1F P17919 [1,0,0,1,0,0|2,0,0]=4 328 B5R1.4 N[C@@H]1C[C@@H]1O C93526 [1,0,0,1,0,0|1,0,1]=4 329 B5R1.4 N[C@H]1C[C@@H]1F CS3399 [1,0,0,1,0,0|2,0,0]=4 330 B5R1.4 N[C@H]1C[C@@H]1N P18270 [1,0,0,1,0,0|2,0,0]=4 331 B5R1.5 CC1(C)CN1 56316 [1,0,0,1,0,0|1,0,1]=4 332 B5R1.5 CC1(O)CC1 83778 [1,0,0,1,0,0|0,0,1]=3 333 B5R1.1 C1=CCSC1 F20684 [1,0,0,1,0,0|2,0,0]=4 334 B5R1.1 C1CNNC1 26256 [1,0,0,1,0,0|2,0,0]=4 335 B7R1.1 BrCC1=CCCC1 37275 [0,1,0,1,0,0|1,0,1]=4 336 B7R1.1 BrC[C@H]1CCOC1 84096 [0,1,0,1,0,0|0,0,2]=4 337 B7R1.1 C=CC1CCCC1 T72385 [0,1,0,1,0,0|1,0,0]=3 338 B7R1.1 CC[C@H]1CCCN1 F16886 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.1 CC[C@H]1CCNC1 P14869 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.1 CN[C@H]1CCOC1 P18534 [0,1,0,1,0,0|0,0,2]=4 341 B7R1.1 CN[C@H]1CCOC1 P18535 [0,1,0,1,0,0|0,0,2]=4 342 B7R1.1 COC1=CCCC1 D93350 [0,1,0,1,0,0|1,0,1]=4 343 B7R1.1 CO[C@H]1CCNC1 26935 [0,1,0,1,0,0|1,0,1]=4 344 B7R1.1 CO[C@H]1CCNC1 P10862 [0,1,0,1,0,0|1,0,1]=4 345 B7R1.1 FC[C@H]1CCCN1 37688 [0,1,0,1,0,0|1,0,1]=4 346 B7R1.1 FC[C@H]1CCCN1 P11073 [0,1,0,1,0,0|1,0,1]=4 347 B7R1.1 FC[C@H]1CCNC1 P18731 [0,1,0,1,0,0|1,0,1]=4 348 B7R1.1 N#C[C@@H]1CCCN1 37678 [0,1,0,1,0,0|1,0,1]=4 349 B7R1.1 N#C[C@@H]1CCCN1 68253 [0,1,0,1,0,0|1,0,1]=4 350 B7R1.1 N#C[C@@H]1CCCN1 68254 [0,1,0,1,0,0|1,0,1]=4 351 B7R1.1 N#C[C@@H]1CCCO1 31513 [0,1,0,1,0,0|1,0,1]=4 352 B7R1.1 N#C[C@H]1CCNC1 81493 [0,1,0,1,0,0|1,0,1]=4 353 B7R1.1 N#C[C@H]1CCNC1 81538 [0,1,0,1,0,0|1,0,1]=4 354 B7R1.1 N#C[C@H]1CCNC1 82703 [0,1,0,1,0,0|1,0,1]=4 355 B7R1.1 N#C[C@H]1CCOC1 39230 [0,1,0,1,0,0|1,0,1]=4 356 B7R1.1 N#C[C@H]1CCOC1 P12891 [0,1,0,1,0,0|1,0,1]=4 357 B7R1.1 NCC1CCCC1 P10292 [0,1,0,1,0,0|1,0,1]=4 358 B7R1.1 NC[C@H]1CCCN1 83159 [0,1,0,1,0,0|1,0,1]=4 359 B7R1.1 NC[C@H]1CCCO1 83007 [0,1,0,1,0,0|1,0,1]=4 360 B7R1.1 NC[C@H]1CCCO1 S11127 [0,1,0,1,0,0|1,0,1]=4 361 B7R1.1 NC[C@H]1CCOC1 37316 [0,1,0,1,0,0|0,0,2]=4 362 B7R1.1 NC[C@H]1CCOC1 68891 [0,1,0,1,0,0|0,0,2]=4 363 B7R1.1 NC[C@H]1CCOC1 P12031 [0,1,0,1,0,0|0,0,2]=4 364 B7R1.1 NNC1CCCC1 BL010355 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.1 NOC1CCCC1 97655 [0,1,0,1,0,0|2,0,0]=4 366 B7R1.1 O=CC1=CCCC1 26227 [0,1,0,1,0,0|0,0,1]=3 367 B7R1.1 O=CC1=CCCO1 D79895 [0,1,0,1,0,0|0,0,2]=4 368 B7R1.1 OC[C@H]1CCCO1 66575 [0,1,0,1,0,0|0,0,2]=4 369 B7R1.1 OC[C@H]1CCNC1 24481 [0,1,0,1,0,0|0,0,2]=4 370 B7R1.1 OC[C@H]1CCNC1 29239 [0,1,0,1,0,0|0,0,2]=4 371 B7R1.1 OC[C@H]1CCNC1 30959 [0,1,0,1,0,0|0,0,2]=4 372 B7R1.1 OC[C@H]1CCOC1 37313 [0,1,0,1,0,0|0,0,2]=4 373 B7R1.1 OC[C@H]1CCOC1 37314 [0,1,0,1,0,0|0,0,2]=4 374 B7R1.1 [C-]#[N+]C1CCCC1 T71226 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.2 C=C1CCC(=O)O1 T71516 [0,1,0,1,0,0|0,0,2]=4 376 B7R1.2 CC1=CC(=O)CO1 Y10351 [0,1,0,1,0,0|1,0,1]=4 377 B7R1.2 CN1CCC(=O)C1 64220 [0,1,0,1,0,0|1,0,0]=3 378 B7R1.2 C[C@@H]1CNC(=O)C1 P17327 [0,1,0,1,0,0|1,0,0]=3 379 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13013 [0,1,0,1,0,0|2,0,0]=4 380 B7R1.2 C[C@H]1C=CC(=O)O1 A10829 [0,1,0,1,0,0|0,0,2]=4 381 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [0,1,0,1,0,0|0,0,0]=2 382 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [0,1,0,1,0,0|0,0,0]=2 383 B7R1.2 C[C@H]1CC[C@@H](C)N1 P17782 [0,1,0,1,0,0|1,0,1]=4 384 B7R1.2 C[C@H]1CC[C@H](C)N1 P19223 [0,1,0,1,0,0|1,0,1]=4 385 B7R1.2 C[C@H]1CNC(=O)O1 90054 [0,1,0,1,0,0|1,0,0]=3 386 B7R1.2 C[C@H]1COC(=O)N1 O10180 [0,1,0,1,0,0|1,0,0]=3 387 B7R1.2 C[C@H]1COC(=O)N1 W17357 [0,1,0,1,0,0|1,0,0]=3 388 B7R1.2 C[C@H]1COC(=O)O1 D77722 [0,1,0,1,0,0|1,0,0]=3 389 B7R1.2 NC1=CC(=O)CC1 90005 [0,1,0,1,0,0|1,0,1]=4 390 B7R1.2 N[C@@H]1CNC(=O)C1 N10626 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.2 N[C@@H]1CNC(=O)C1 P12720 [0,1,0,1,0,0|2,0,0]=4 392 B7R1.2 N[C@@H]1COC(=O)C1 FD1175 [0,1,0,1,0,0|2,0,0]=4 393 B7R1.2 N[C@@H]1COC(=O)C1 W11179 [0,1,0,1,0,0|2,0,0]=4 394 B7R1.2 O=C1C=C(Br)CC1 W19329 [0,1,0,1,0,0|1,0,1]=4 395 B7R1.2 O=C1C=C(I)CC1 A12694 [0,1,0,1,0,0|1,0,1]=4 396 B7R1.2 O=C1CC[C@H](O)C1 P13127 [0,1,0,1,0,0|1,0,0]=3 397 B7R1.2 O=C1C[C@H](O)CO1 12464 [0,1,0,1,0,0|2,0,0]=4 398 B7R1.2 O[C@@H]1C=C[C@H](O)C1 P10067 [0,1,0,1,0,0|2,0,0]=4 399 B7R1.3 CC1=CCNCC1 A11257 [0,1,0,1,0,0|1,0,1]=4 400 B7R1.3 C[C@H]1CCCCN1 C73894 [0,1,0,1,0,0|1,0,1]=4 401 B7R1.3 C[C@H]1CCCNC1 36405 [0,1,0,1,0,0|1,0,1]=4 402 B7R1.3 C[C@H]1CNCCO1 24564 [0,1,0,1,0,0|1,0,1]=4 403 B7R1.3 C[C@H]1CNCCO1 27729 [0,1,0,1,0,0|1,0,1]=4 404 B7R1.3 C[C@H]1CNCCO1 F13460 [0,1,0,1,0,0|1,0,1]=4 405 B7R1.3 C[C@H]1CNCCO1 P11013 [0,1,0,1,0,0|1,0,1]=4 406 B7R1.3 C[C@H]1COCCN1 72593 [0,1,0,1,0,0|0,0,2]=4 407 B7R1.3 N[C@@H]1C=CCCC1 D84435 [0,1,0,1,0,0|2,0,0]=4 408 B7R1.3 O[C@@H]1C=CCNC1 S11183 [0,1,0,1,0,0|2,0,0]=4 409 B7R1.4 CC1=CCOC1=O T72100 [0,1,0,1,0,0|0,0,2]=4 410 B7R1.4 CC1CNCC1C P18713 [0,1,0,1,0,0|1,0,1]=4 411 B7R1.4 CN1CCN=C1N W16176 [0,1,0,1,0,0|2,0,0]=4 412 B7R1.4 CN1CCNC1=O 81682 [0,1,0,1,0,0|1,0,0]=3 413 B7R1.4 C[C@@H]1CCC[C@@H]1N 72991 [0,1,0,1,0,0|1,0,1]=4 414 B7R1.4 C[C@@H]1CCC[C@@H]1O 72407 [0,1,0,1,0,0|0,0,2]=4 415 B7R1.4 C[C@@H]1CNC[C@@H]1F 73104 [0,1,0,1,0,0|1,0,1]=4 416 B7R1.4 C[C@@H]1CNC[C@@H]1N F13008 [0,1,0,1,0,0|1,0,1]=4 417 B7R1.4 C[C@@H]1CNC[C@@H]1O 72981 [0,1,0,1,0,0|0,0,2]=4 418 B7R1.4 C[C@H]1CCC[C@@H]1O 71002 [0,1,0,1,0,0|0,0,2]=4 419 B7R1.4 C[C@H]1CNC[C@@H]1O 72668 [0,1,0,1,0,0|0,0,2]=4 420 B7R1.4 C[C@H]1COC[C@@H]1N P16382 [0,1,0,1,0,0|0,0,2]=4 421 B7R1.4 C[C@H]1COC[C@@H]1O 73077 [0,1,0,1,0,0|0,0,2]=4 422 B7R1.4 NN1CCOC1=O S10190 [0,1,0,1,0,0|2,0,0]=4 423 B7R1.4 N[C@H]1CCNC1=O 51276 [0,1,0,1,0,0|1,0,0]=3 424 B7R1.4 N[C@H]1CCNC1=O 51277 [0,1,0,1,0,0|1,0,0]=3 425 B7R1.4 N[C@H]1CCNC1=O 51278 [0,1,0,1,0,0|1,0,0]=3 426 B7R1.4 N[C@H]1CCNC1=O F14678 [0,1,0,1,0,0|1,0,0]=3 427 B7R1.4 N[C@H]1CCSC1=O O10218 [0,1,0,1,0,0|1,0,0]=3 428 B7R1.4 N[C@H]1CONC1=O FD3007 [0,1,0,1,0,0|2,0,0]=4 429 B7R1.4 O=C1NCC[C@@H]1Br 78555 [0,1,0,1,0,0|1,0,0]=3 430 B7R1.4 O=C1OCC[C@@H]1O F14291 [0,1,0,1,0,0|1,0,0]=3 431 B7R1.4 O[C@H]1CCC=C1Br D79898 [0,1,0,1,0,0|2,0,0]=4 432 B7R1.6 C=CCC1CNC1 P14594 [0,1,0,1,0,0|2,0,0]=4 433 B7R1.6 CCNC1CCC1 W19308 [0,1,0,1,0,0|1,0,1]=4 434 B7R1.6 CCNC1COC1 32797 [0,1,0,1,0,0|0,0,2]=4 435 B7R1.6 CCOC1CNC1 C16603 [0,1,0,1,0,0|1,0,1]=4 436 B7R1.6 CNCC1COC1 32854 [0,1,0,1,0,0|0,0,2]=4 437 B7R1.6 CNC[C@H]1CCO1 D96714 [0,1,0,1,0,0|2,0,0]=4 438 B7R1.6 COCC1CNC1 36064 [0,1,0,1,0,0|1,0,1]=4 439 B7R1.6 COCC1CNC1 37073 [0,1,0,1,0,0|1,0,1]=4 440 B7R1.6 COC[C@H]1CCN1 38829 [0,1,0,1,0,0|2,0,0]=4 441 B7R1.6 COC[C@H]1CCN1 P15803 [0,1,0,1,0,0|2,0,0]=4 442 B7R1.6 N#CC=C1CCC1 P11568 [0,1,0,1,0,0|1,0,1]=4 443 B7R1.6 N#CCC1CCC1 55430 [0,1,0,1,0,0|1,0,1]=4 444 B7R1.6 NCCC1CCC1 P10851 [0,1,0,1,0,0|1,0,1]=4 445 B7R1.6 NCCC1COC1 85783 [0,1,0,1,0,0|0,0,2]=4 446 B7R1.6 NNCC1CCC1 P12716 [0,1,0,1,0,0|1,0,1]=4 447 B7R1.6 O=CCC1CCC1 55432 [0,1,0,1,0,0|0,0,0]=2 448 B7R1.6 O=CCC1COC1 CS2316 [0,1,0,1,0,0|1,0,0]=3 449 B7R1.6 OCCC1CCC1 32129 [0,1,0,1,0,0|0,0,2]=4 450 B7R1.6 OCCC1CNC1 P16512 [0,1,0,1,0,0|1,0,1]=4 451 B7R1.6 OCCC1COC1 32759 [0,1,0,1,0,0|0,0,2]=4 452 B7R1.6 OCC[C@H]1CCO1 P17680 [0,1,0,1,0,0|2,0,0]=4 453 B7R1.8 CC1NCC1C#N D96740 [0,1,0,1,0,0|1,0,1]=4 454 B7R1.8 CN1CC[C@@H]1CN P15857 [0,1,0,1,0,0|1,0,1]=4 455 B7R1.8 CN1CC[C@@H]1CO 63438 [0,1,0,1,0,0|0,0,2]=4 456 B7R1.8 CN1CC[C@@H]1CO AT17142 [0,1,0,1,0,0|0,0,2]=4 457 B7R1.8 CN1CC[C@@H]1CO P18351 [0,1,0,1,0,0|0,0,2]=4 458 B7R1.8 CO[C@H]1CCC1=O P17941 [0,1,0,1,0,0|0,0,0]=2 459 B7R1.8 O=C1CC[C@@H]1CO P13853 [0,1,0,1,0,0|0,0,0]=2 460 B7R1.9 NCC1CC1CO C14991 [0,1,0,1,0,0|0,0,2]=4 461 B7R1.9 NC[C@H]1C[C@@H]1CN D79389 [0,1,0,1,0,0|1,0,1]=4 462 B7R1.9 OC[C@H]1C[C@H]1CO P16470 [0,1,0,1,0,0|0,0,2]=4 463 B7R1.10 C=C1CC(CO)C1 D79070 [0,1,0,1,0,0|2,0,0]=4 464 B7R1.10 CC1CC(CN)C1 72944 [0,1,0,1,0,0|1,0,1]=4 465 B7R1.10 CN1CC(CN)C1 37075 [0,1,0,1,0,0|1,0,1]=4 466 B7R1.10 CN1CC(CO)C1 P17862 [0,1,0,1,0,0|0,0,2]=4 467 B7R1.10 CNC1CC(C)C1 72947 [0,1,0,1,0,0|2,0,0]=4 468 B7R1.10 CNC1CC(O)C1 37731 [0,1,0,1,0,0|2,0,0]=4 469 B7R1.10 CNC1CN(C)C1 38831 [0,1,0,1,0,0|2,0,0]=4 470 B7R1.10 CN[C@H]1C[C@@H](O)C1 P13897 [0,1,0,1,0,0|2,0,0]=4 471 B7R1.10 CN[C@H]1C[C@H](O)C1 38892 [0,1,0,1,0,0|2,0,0]=4 472 B7R1.10 COC1CC(=O)C1 P12741 [0,1,0,1,0,0|1,0,0]=3 473 B7R1.10 COC1CC(N)C1 37221 [0,1,0,1,0,0|2,0,0]=4 474 B7R1.10 COC1CC(O)C1 R10063 [0,1,0,1,0,0|2,0,0]=4 475 B7R1.10 CO[C@H]1C[C@@H](N)C1 39167 [0,1,0,1,0,0|2,0,0]=4 476 B7R1.10 CO[C@H]1C[C@H](N)C1 39168 [0,1,0,1,0,0|2,0,0]=4 477 B7R1.10 N#CC1CC(I)C1 AT12394 [0,1,0,1,0,0|1,0,1]=4 478 B7R1.10 N#CC1CC(N)C1 37826 [0,1,0,1,0,0|1,0,1]=4 479 B7R1.10 N#C[C@H]1C[C@@H](N)C1 P16656 [0,1,0,1,0,0|1,0,1]=4 480 B7R1.10 N#C[C@H]1C[C@@H](O)C1 39462 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.10 N#C[C@H]1C[C@H](N)C1 P17914 [0,1,0,1,0,0|1,0,1]=4 482 B7R1.10 NCC1CC(F)C1 38649 [0,1,0,1,0,0|1,0,1]=4 483 B7R1.10 NCC1CC(O)C1 37219 [0,1,0,1,0,0|1,0,1]=4 484 B7R1.10 NC[C@H]1C[C@H](O)C1 37659 [0,1,0,1,0,0|1,0,1]=4 485 B7R1.10 N[C@H]1C[C@@H](CO)C1 29808 [0,1,0,1,0,0|0,0,2]=4 486 B7R1.10 N[C@H]1C[C@@H](CO)C1 37494 [0,1,0,1,0,0|0,0,2]=4 487 B7R1.10 N[C@H]1C[C@H](CO)C1 37495 [0,1,0,1,0,0|0,0,2]=4 488 B7R1.10 O=C1CC(CBr)C1 39031 [0,1,0,1,0,0|1,0,0]=3 489 B7R1.10 O=C1CC(CCl)C1 P11243 [0,1,0,1,0,0|1,0,0]=3 490 B7R1.10 O=C1C[C@H](CO)N1 P17668 [0,1,0,1,0,0|1,0,0]=3 491 B7R1.10 OCC1CC(F)C1 72453 [0,1,0,1,0,0|0,0,2]=4 492 B7R1.10 OCC1CC(O)C1 N10548 [0,1,0,1,0,0|0,0,2]=4 493 B7R1.10 O[C@H]1C[C@@H](CF)C1 P21066 [0,1,0,1,0,0|1,0,1]=4 494 B7R1.21 CC1(CCO)CC1 P14058 [0,1,0,1,0,0|0,0,2]=4 495 B7R1.21 CC1(CCO)N=N1 F18261 [0,1,0,1,0,0|2,0,0]=4 496 B7R1.25 C#CC1(C)COC1 32903 [0,1,0,1,0,0|1,0,1]=4 497 B7R1.25 CC1(C#N)COC1 39057 [0,1,0,1,0,0|1,0,1]=4 498 B7R1.25 CC1(CF)CNC1 D79152 [0,1,0,1,0,0|1,0,1]=4 499 B7R1.25 CC1(CN)CNC1 80498 [0,1,0,1,0,0|1,0,1]=4 500 B7R1.25 CC1(CO)CCC1 90942 [0,1,0,1,0,0|0,0,2]=4 501 B7R1.25 CC1(CO)CNC1 73126 [0,1,0,1,0,0|0,0,2]=4 502 B7R1.25 CCC1(C)CNC1 D79218 [0,1,0,1,0,0|1,0,1]=4 503 B7R1.25 CCC1(F)CNC1 D79682 [0,1,0,1,0,0|1,0,1]=4 504 B7R1.25 CCC1(N)COC1 32880 [0,1,0,1,0,0|0,0,2]=4 505 B7R1.25 CCC1(O)COC1 69107 [0,1,0,1,0,0|0,0,2]=4 506 B7R1.25 CNC1(C)COC1 39042 [0,1,0,1,0,0|2,0,0]=4 507 B7R1.25 C[C@]1(CN)CCO1 D79679 [0,1,0,1,0,0|1,0,1]=4 508 B7R1.25 C[C@]1(CN)CCO1 P20357 [0,1,0,1,0,0|1,0,1]=4 509 B7R1.25 C[C@]1(CO)CCN1 P18401 [0,1,0,1,0,0|0,0,2]=4 510 B7R1.25 N#CC1(N)CCC1 72155 [0,1,0,1,0,0|1,0,1]=4 511 B7R1.25 N#CC1(O)CCC1 F50564 [0,1,0,1,0,0|1,0,1]=4 512 B7R1.25 NC1(CO)CCC1 P11244 [0,1,0,1,0,0|0,0,2]=4 513 B7R1.25 NCC1(F)CCC1 85743 [0,1,0,1,0,0|1,0,1]=4 514 B7R1.25 NCC1(O)CCC1 27372 [0,1,0,1,0,0|1,0,1]=4 515 B7R1.25 OCC1(F)CCC1 85746 [0,1,0,1,0,0|0,0,2]=4 516 B7R1.25 OCC1(O)CCC1 AT20135 [0,1,0,1,0,0|0,0,2]=4 517 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [0,1,0,1,0,0|0,0,0]=2 518 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [0,1,0,1,0,0|0,0,0]=2 519 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [0,1,0,1,0,0|1,0,0]=3 520 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [0,1,0,1,0,0|1,0,0]=3 521 B7R1.17 CC1(C)CC[C@@H]1N AT10475 [0,1,0,1,0,0|1,0,1]=4 522 B7R1.18 CC(=O)C1COC1 79962 [0,1,0,1,0,0|1,0,0]=3 523 B7R1.18 CC(C)C1CNC1 D79219 [0,1,0,1,0,0|1,0,1]=4 524 B7R1.18 C[C@H](N)C1CCC1 93060 [0,1,0,1,0,0|1,0,1]=4 525 B7R1.18 C[C@H](N)C1CCC1 93062 [0,1,0,1,0,0|1,0,1]=4 526 B7R1.18 C[C@H](O)C1COC1 P18451 [0,1,0,1,0,0|0,0,2]=4 527 B7R1.18 NC(=O)C1CCC1 20365 [0,1,0,1,0,0|0,0,0]=2 528 B7R1.18 NC(=O)[C@@H]1CCN1 20741 [0,1,0,1,0,0|1,0,0]=3 529 B7R1.18 NC(=O)[C@@H]1CCN1 21273 [0,1,0,1,0,0|1,0,0]=3 530 B7R1.18 O=C(O)C1=CCC1 P16818 [0,1,0,1,0,0|0,0,2]=4 531 B7R1.18 O=C(O)C1COC1 81314 [0,1,0,1,0,0|1,0,0]=3 532 B7R1.18 O=C(O)C1CSC1 P12604 [0,1,0,1,0,0|1,0,0]=3 533 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [0,1,0,1,0,0|1,0,0]=3 534 B7R1.18 O=[N+]([O-])C1CCC1 30647 [0,1,0,1,0,0|1,0,0]=3 535 B7R1.19 CC(=O)C1(Cl)CC1 D86180 [0,1,0,1,0,0|1,0,0]=3 536 B7R1.19 NC(=O)C1(Br)CC1 D85812 [0,1,0,1,0,0|1,0,0]=3 537 B7R1.19 NC(=O)C1(N)CC1 72646 [0,1,0,1,0,0|1,0,0]=3 538 B7R1.19 NC(=O)C1(N)CC1 P15295 [0,1,0,1,0,0|1,0,0]=3 539 B7R1.14 CC1(Br)CCCC1 P19649 [0,1,0,1,0,0|1,0,1]=4 540 B7R1.14 CC1(C)CCCN1 71736 [0,1,0,1,0,0|2,0,0]=4 541 B7R1.14 CC1(C)CCCN1 71895 [0,1,0,1,0,0|2,0,0]=4 542 B7R1.14 CC1(C)CCNC1 28371 [0,1,0,1,0,0|1,0,1]=4 543 B7R1.14 CC1(N)CCCC1 90423 [0,1,0,1,0,0|1,0,1]=4 544 B7R1.14 C[C@]1(F)CCNC1 P15373 [0,1,0,1,0,0|1,0,1]=4 545 B7R1.14 C[C@]1(N)CCOC1 38927 [0,1,0,1,0,0|0,0,2]=4 546 B7R1.14 C[C@]1(O)CCNC1 D96498 [0,1,0,1,0,0|1,0,1]=4 547 B7R1.14 C[C@]1(O)CCOC1 69114 [0,1,0,1,0,0|0,0,2]=4 548 B7R1.29 BrCC1(CBr)CC1 A10555 [0,1,0,1,0,0|1,0,1]=4 549 B7R1.29 C#CC1(CC)CC1 P17598 [0,1,0,1,0,0|1,0,1]=4 550 B7R1.29 CCC1(CN)CC1 W19007 [0,1,0,1,0,0|1,0,1]=4 551 B7R1.29 COC1(CO)CC1 92149 [0,1,0,1,0,0|0,0,2]=4 552 B7R1.29 N#CC1(CO)CC1 80646 [0,1,0,1,0,0|1,0,1]=4 553 B7R1.29 OCC1(CF)CC1 32156 [0,1,0,1,0,0|0,0,2]=4 554 B7R2.11 C1NC2CC1C2 37897 [0,0,0,2,0,0|1,0,1]=4 555 B7R2.13 C1CC2CC2N1 33368 [0,0,0,2,0,0|1,0,1]=4 556 B7R2.13 C1NCC2CC12 80426 [0,0,0,2,0,0|1,0,1]=4 557 B7R2.16 C1CC12CNC2 87106 [0,0,0,2,0,0|1,0,1]=4