0 B7R0.3 C#CCNC(=O)CBr B2431 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.3 C=CC(=O)NCCN A41315 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.3 C=CCOC(=O)CI P7846 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.3 CCCCC(=O)NN P40425 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.3 CCCC[C@@H](N)CO A43512 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.3 CCCC[C@@H]([Mg+])CC E31708 [0,0,0,0,0,0|1,0,1]=2 6 B7R0.3 CCCOC(=O)OC M40388 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.3 CNCCC(=O)OC M40412 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.3 COC(=N)CCCCl M40379 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.3 COC(=O)C=CCBr M37461 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.3 COC(=O)CCCBr M39189 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.3 COC(=O)CCCCl M60517 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.3 COC(=O)CCCN M32376 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.3 COC(=O)CN=[N+]=[N-] M3461 [0,0,0,0,0,0|4,0,0]=4 14 B7R0.3 COC(=O)CNC=O M40228 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.3 COC(=O)\C=C\CBr M41176 [0,0,0,0,0,0|2,0,2]=4 16 B7R0.3 COC=CC(=O)OC M39186 [0,0,0,0,0,0|2,0,2]=4 17 B7R0.3 CO\C=C\C(=O)OC M41228 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.1 C#CCC(=O)OC M41116 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.1 CC#CC(=O)OC M62298 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.1 CC=CC(=O)CC H41457 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.1 CCC[C@@H](Cl)CC C63946 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.1 CCC[C@H](N)CO A40443 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.1 CCC[C@H](N)CO A66421 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.1 CCOC(=O)C#N E15572 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.1 CCOC(=O)CN G69291 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.1 CCOC(=O)CO E37817 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 CCOC(=O)NN E39139 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.1 CCOC(=O)OC E40254 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.1 CNC(=O)CC#N C40181 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.1 CNC(=O)CCN A40306 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.1 COC(=O)CC#N M68915 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.1 COC(=O)CCBr M39155 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.1 COC(=O)CCN M67902 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.1 COC(=O)CCO M24551 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.1 COC(=O)OCCl C62332 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.1 COCC(=O)NN M39884 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 C#CCCC(=O)O P68088 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.4 C=CCCC(=O)O P37823 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.4 C=CCCC(N)=O P5022 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.4 CC(=O)CCCCl C68599 [1,0,0,0,0,0|1,0,0]=2 41 B6R0.4 CC(=O)NCCN A68626 [1,0,0,0,0,0|2,0,0]=3 42 B6R0.4 CC(=O)NCCO H68625 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.4 CC(=O)OCCBr B67892 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.4 CC(C)=CCCBr B0351 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.4 CC(C)=CCC[Mg+] M31885 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.4 CC(C)CCCO M67872 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.4 CCCCC(=N)N P41343 [1,0,0,0,0,0|2,0,0]=3 48 B6R0.4 CCCCC(=O)[O-] S38573 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.4 CCCOC(N)=O P40264 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.4 CN(C)CCCBr B40430 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.4 CN(C)CCCCl C69241 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.4 CNCCC(=O)O M40350 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.4 CNCCN(C)C T41392 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.4 COC=CC(C)=O M41222 [1,0,0,0,0,0|1,0,2]=4 55 B6R0.4 COCCC(=O)O M40255 [1,0,0,0,0,0|2,0,0]=3 56 B6R0.4 N#CCCC(=O)O C69146 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.4 NCCCC(N)=O A40304 [1,0,0,0,0,0|2,0,0]=3 58 B6R0.4 O=C(O)CCCBr B39154 [1,0,0,0,0,0|2,0,0]=3 59 B6R0.4 O=C(O)CCCCl C40232 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.6 CC=CCCCO H41548 [1,0,0,0,0,0|1,0,1]=3 61 B6R0.6 CCCCCC[Mg+] H31703 [1,0,0,0,0,0|1,0,1]=3 62 B6R0.6 CCCCCNC M41618 [1,0,0,0,0,0|1,0,1]=3 63 B6R0.6 CCCCN=[N+]=[N-] A1814 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.6 CCC\C=C\CO H41550 [1,0,0,0,0,0|1,0,1]=3 65 B6R0.6 CCOCCC#N E41255 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.6 CNCCCCBr B40429 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.6 CNCCCCO M38840 [1,0,0,0,0,0|2,0,1]=4 68 B6R0.6 COCCCCBr B40422 [1,0,0,0,0,0|2,0,1]=4 69 B6R0.6 ClCCCCCBr B39164 [1,0,0,0,0,0|2,0,1]=4 70 B6R0.6 FCCCCCBr B37978 [1,0,0,0,0,0|2,0,1]=4 71 B6R0.6 ICCCCCI D24633 [1,0,0,0,0,0|2,0,1]=4 72 B8R0.1 C#CCCC(=O)CCO H6251 [0,1,0,0,0,0|0,0,2]=3 73 B8R0.1 CCCC[C@H](N)CCO A62132 [0,1,0,0,0,0|1,0,1]=3 74 B8R0.1 CCOC(=O)CCC#N E63052 [0,1,0,0,0,0|1,0,1]=3 75 B8R0.1 CCOC(=O)CCCBr B69333 [0,1,0,0,0,0|1,0,0]=2 76 B8R0.1 CCOC(=O)CCCI E31893 [0,1,0,0,0,0|1,0,0]=2 77 B8R0.1 CCOC(=O)CCCN E43487 [0,1,0,0,0,0|1,0,0]=2 78 B8R0.1 CCOC(=O)CCNC E41584 [0,1,0,0,0,0|1,0,0]=2 79 B8R0.1 CCOC(=O)CCSC E39202 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.1 CCOC(=O)\C=C\CBr E43399 [0,1,0,0,0,0|1,0,2]=4 81 B8R0.1 CCOCC(=O)OCC E41554 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.3 C=CC[C@H](N)C(=O)OC M37082 [0,1,0,0,0,0|1,0,2]=4 83 B8R0.3 CCC[C@@H](N)C(=O)OC M66692 [0,1,0,0,0,0|1,0,0]=2 84 B8R0.3 CCC[C@H](N)C(=O)OC M43489 [0,1,0,0,0,0|1,0,0]=2 85 B8R0.3 CCN[C@@H](C)C(=O)OC M32327 [0,1,0,0,0,0|2,0,0]=3 86 B8R0.3 CCOC(=O)C(=O)CBr E15776 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.3 CCOC(=O)C(=O)CBr E2491 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.3 CCOC(=O)C(=O)CC E67705 [0,1,0,0,0,0|1,0,1]=3 89 B8R0.3 COC[C@@H](N)C(=O)OC M38225 [0,1,0,0,0,0|2,0,0]=3 90 B8R0.6 CCCC=CC(=O)OC M43802 [0,1,0,0,0,0|1,0,1]=3 91 B8R0.6 CCCCCC(=O)CBr B43868 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.6 CCCCC[C@@H](O)CC X47206 [0,1,0,0,0,0|0,0,2]=3 93 B8R0.6 CCCCNC(=O)CCl B41547 [0,1,0,0,0,0|1,0,0]=2 94 B8R0.6 CNCCCC(=O)OC M43486 [0,1,0,0,0,0|1,0,0]=2 95 B8R0.6 COC(=O)CCCCBr M41523 [0,1,0,0,0,0|1,0,0]=2 96 B8R0.6 COC(=O)CCCCCl M63406 [0,1,0,0,0,0|1,0,0]=2 97 B8R0.6 COC(=O)CCCCN M43490 [0,1,0,0,0,0|1,0,0]=2 98 B8R0.6 COC(=O)COCCCl M41275 [0,1,0,0,0,0|2,0,0]=3 99 B8R0.6 COCCCC(=O)OC M68350 [0,1,0,0,0,0|1,0,0]=2 100 B8R0.6 NCCCC[C@H](N)CO D43570 [0,1,0,0,0,0|2,0,1]=4 101 B8R0.8 CCCCC(=O)[C@H](C)N A46508 [0,1,0,0,0,0|0,0,0]=1 102 B8R0.9 COC(=O)CCC(=O)Cl C6883 [0,1,0,0,0,0|2,0,1]=4 103 B8R0.9 COC(=O)CCC(=O)O M37827 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.11 CCCC[C@H](CC)CBr E67613 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.11 CCCC[C@H](CC)CO E60781 [0,1,0,0,0,0|0,0,2]=3 106 B8R0.11 CCCC[C@H](CC)C[Mg+] E31710 [0,1,0,0,0,0|1,0,1]=3 107 B8R0.11 CCN(CC)CCCCl C43946 [0,1,0,0,0,0|3,0,0]=4 108 B8R0.19 CCC(=O)CC(=O)CC H43801 [0,1,0,0,0,0|0,0,1]=2 109 B8R0.19 CCC(=O)CC(=O)OC M39036 [0,1,0,0,0,0|1,0,1]=3 110 B8R0.19 CC[C@H](N)CC(=O)OC M43495 [0,1,0,0,0,0|1,0,0]=2 111 B8R0.19 COC(=O)CC(=O)CCl M61620 [0,1,0,0,0,0|2,0,1]=4 112 B8R0.19 COC(=O)CC(=O)OC D60836 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.19 COC(=O)C[C@@H](O)CCl M41276 [0,1,0,0,0,0|2,0,0]=3 114 B8R0.25 CCS(=O)(=O)CCCO E4265 [0,1,0,0,0,0|2,0,0]=3 115 B8R0.25 CCS(=O)(=O)CCOC E2827 [0,1,0,0,0,0|2,0,0]=3 116 B8R1.1 C=C[C@@H]1COC(=O)C1 V64256 [0,0,0,1,0,0|1,0,2]=4 117 B8R1.1 C=C[C@@H]1COC(=O)C1 V64417 [0,0,0,1,0,0|1,0,2]=4 118 B8R1.1 CCN1CC[C@@H](N)C1 E29600 [0,0,0,1,0,0|2,0,1]=4 119 B8R1.1 CCN1CC[C@H](Cl)C1 C41542 [0,0,0,1,0,0|2,0,1]=4 120 B8R1.1 CCN1CC[C@H](N)C1 E29616 [0,0,0,1,0,0|2,0,1]=4 121 B8R1.1 CCN1CC[C@H](O)C1 E41574 [0,0,0,1,0,0|1,0,2]=4 122 B8R1.1 CN1CC[C@@H](CN)C1 M13066 [0,0,0,1,0,0|3,0,0]=4 123 B8R1.1 CN1CC[C@@H](CN)C1 M30093 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.1 CN1CC[C@@H](CO)C1 H7261 [0,0,0,1,0,0|3,0,0]=4 125 B8R1.1 CN1CC[C@H](CN)C1 M13065 [0,0,0,1,0,0|3,0,0]=4 126 B8R1.1 CN1CC[C@H](CO)C1 H7260 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.1 CN[C@@H]1CCN(C)C1 D25425 [0,0,0,1,0,0|3,0,0]=4 128 B8R1.1 CN[C@H]1CCN(C)C1 D1341 [0,0,0,1,0,0|3,0,0]=4 129 B8R1.1 CN[C@H]1CCN(C)C1 D25424 [0,0,0,1,0,0|3,0,0]=4 130 B8R1.1 CN[C@H]1CCN(C)C1 T24682 [0,0,0,1,0,0|3,0,0]=4 131 B8R1.1 COC1=CC(=O)CC1 M61379 [0,0,0,1,0,0|1,0,2]=4 132 B8R1.1 COC1CCC(N)C1 M27196 [0,0,0,1,0,0|2,0,1]=4 133 B8R1.1 NC[C@@H]1CCC(=O)N1 A19938 [0,0,0,1,0,0|2,0,0]=3 134 B8R1.1 NC[C@@H]1CNC(=O)C1 A15732 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.1 NC[C@@H]1CNC(=O)C1 A27672 [0,0,0,1,0,0|2,0,0]=3 136 B8R1.1 NC[C@@H]1CNC(=O)C1 A7263 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.1 NC[C@@H]1CNC(=O)O1 A27512 [0,0,0,1,0,0|3,0,0]=4 138 B8R1.1 NC[C@H]1CCC(=O)N1 A64040 [0,0,0,1,0,0|2,0,0]=3 139 B8R1.1 NC[C@H]1CNC(=O)C1 A18478 [0,0,0,1,0,0|2,0,0]=3 140 B8R1.1 NC[C@H]1CNC(=O)C1 A27671 [0,0,0,1,0,0|2,0,0]=3 141 B8R1.1 NC[C@H]1CNC(=O)O1 A10733 [0,0,0,1,0,0|3,0,0]=4 142 B8R1.1 NC[C@H]1CNC(=O)O1 A21197 [0,0,0,1,0,0|3,0,0]=4 143 B8R1.1 NC[C@H]1COC(=O)N1 A13336 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.1 O=C1CC[C@@H](CBr)N1 B41220 [0,0,0,1,0,0|2,0,0]=3 145 B8R1.1 O=C1CC[C@@H](CO)N1 H21817 [0,0,0,1,0,0|2,0,0]=3 146 B8R1.1 O=C1CC[C@@H](CO)O1 H41229 [0,0,0,1,0,0|2,0,0]=3 147 B8R1.1 O=C1CC[C@H](CBr)N1 B32099 [0,0,0,1,0,0|2,0,0]=3 148 B8R1.1 O=C1CC[C@H](CBr)O1 B66357 [0,0,0,1,0,0|2,0,0]=3 149 B8R1.1 O=C1CC[C@H](CI)N1 I2851 [0,0,0,1,0,0|2,0,0]=3 150 B8R1.1 O=C1CC[C@H](CI)O1 I2850 [0,0,0,1,0,0|2,0,0]=3 151 B8R1.1 O=C1CC[C@H](CO)N1 H24798 [0,0,0,1,0,0|2,0,0]=3 152 B8R1.1 O=C1CC[C@H](CO)N1 H7102 [0,0,0,1,0,0|2,0,0]=3 153 B8R1.1 O=C1CC[C@H](CO)O1 H5013 [0,0,0,1,0,0|2,0,0]=3 154 B8R1.1 O=C1C[C@H](CO)CN1 H14660 [0,0,0,1,0,0|2,0,0]=3 155 B8R1.1 O=C1NC[C@@H](CCl)O1 C40210 [0,0,0,1,0,0|3,0,0]=4 156 B8R1.1 O=C1NC[C@@H](CO)O1 H26969 [0,0,0,1,0,0|3,0,0]=4 157 B8R1.1 O=C1NC[C@H](CO)O1 H25217 [0,0,0,1,0,0|3,0,0]=4 158 B8R1.1 O=C1N[C@@H](CI)CO1 K40211 [0,0,0,1,0,0|3,0,0]=4 159 B8R1.1 O=C1N[C@@H](CO)CO1 H62331 [0,0,0,1,0,0|3,0,0]=4 160 B8R1.2 BrCC1=CCCCC1 B10308 [0,0,0,1,0,0|2,0,0]=3 161 B8R1.2 BrCC1CCCCC1 B43832 [0,0,0,1,0,0|2,0,1]=4 162 B8R1.2 CCC1COCCN1 O5554 [0,0,0,1,0,0|2,0,1]=4 163 B8R1.2 CCN1CCNCC1 E13368 [0,0,0,1,0,0|3,0,0]=4 164 B8R1.2 CC[C@@H]1CNCCN1 E67103 [0,0,0,1,0,0|2,0,1]=4 165 B8R1.2 CC[C@H]1CCCCN1 E46502 [0,0,0,1,0,0|1,0,1]=3 166 B8R1.2 CC[C@H]1CNCCN1 E13389 [0,0,0,1,0,0|2,0,1]=4 167 B8R1.2 CC[C@H]1CNCCN1 E13401 [0,0,0,1,0,0|2,0,1]=4 168 B8R1.2 CC[C@H]1CNCCN1 E65175 [0,0,0,1,0,0|2,0,1]=4 169 B8R1.2 CC[C@H]1COCCN1 E22377 [0,0,0,1,0,0|2,0,1]=4 170 B8R1.2 COC1=CCOCC1 M5825 [0,0,0,1,0,0|3,0,0]=4 171 B8R1.2 ClC[C@H]1CCCCN1 C41543 [0,0,0,1,0,0|2,0,1]=4 172 B8R1.2 FC[C@H]1CCCCN1 F1342 [0,0,0,1,0,0|2,0,1]=4 173 B8R1.2 ICC1CCCCC1 I38363 [0,0,0,1,0,0|2,0,1]=4 174 B8R1.2 NCC1CCCCC1 C43900 [0,0,0,1,0,0|2,0,1]=4 175 B8R1.2 NC[C@H]1CCCCN1 P68366 [0,0,0,1,0,0|2,0,1]=4 176 B8R1.2 OC[C@@H]1CCCCN1 P7111 [0,0,0,1,0,0|2,0,1]=4 177 B8R1.2 OC[C@@H]1CCCCO1 X24024 [0,0,0,1,0,0|1,0,2]=4 178 B8R1.2 OC[C@H]1CCCCN1 H41578 [0,0,0,1,0,0|2,0,1]=4 179 B8R1.2 OC[C@H]1CCCCN1 P7110 [0,0,0,1,0,0|2,0,1]=4 180 B8R1.2 [Mg+]CC1CCCCC1 C31706 [0,0,0,1,0,0|2,0,1]=4 181 B8R1.3 CC1=NNC(=O)CC1 M41199 [0,0,0,1,0,0|2,0,1]=4 182 B8R1.3 CC1CCC(=O)CC1 M39288 [0,0,0,1,0,0|0,0,0]=1 183 B8R1.3 CC1CCC(O)CC1 M61965 [0,0,0,1,0,0|0,0,2]=3 184 B8R1.3 CN1CCC(=O)CC1 M28326 [0,0,0,1,0,0|1,0,0]=2 185 B8R1.3 CN1CCC(Cl)CC1 C68578 [0,0,0,1,0,0|2,0,1]=4 186 B8R1.3 CN1CCC(N)CC1 A7503 [0,0,0,1,0,0|2,0,1]=4 187 B8R1.3 CN1CCC(O)CC1 H12302 [0,0,0,1,0,0|1,0,2]=4 188 B8R1.3 CN1CCC([Mg+])CC1 M8352 [0,0,0,1,0,0|2,0,1]=4 189 B8R1.3 CN1CCC([Zn+])CC1 M7236 [0,0,0,1,0,0|2,0,1]=4 190 B8R1.3 CN1CCN(N)CC1 M62380 [0,0,0,1,0,0|3,0,0]=4 191 B8R1.3 C[C@@H]1CC[C@H](O)CN1 M59818 [0,0,0,1,0,0|1,0,2]=4 192 B8R1.3 C[C@@H]1CNC(=O)CN1 M29571 [0,0,0,1,0,0|2,0,0]=3 193 B8R1.3 C[C@H]1CCC(=O)NC1 P23074 [0,0,0,1,0,0|1,0,0]=2 194 B8R1.3 C[C@H]1CC[C@@H](N)CC1 M46505 [0,0,0,1,0,0|1,0,1]=3 195 B8R1.3 C[C@H]1CC[C@H](N)CC1 M46506 [0,0,0,1,0,0|1,0,1]=3 196 B8R1.3 C[C@H]1CC[C@H](N)CC1 M68368 [0,0,0,1,0,0|1,0,1]=3 197 B8R1.3 C[C@H]1CNC(=O)CN1 M17917 [0,0,0,1,0,0|2,0,0]=3 198 B8R1.3 NC1CCC(=O)CC1 A38581 [0,0,0,1,0,0|1,0,0]=2 199 B8R1.3 NC1CCC(Br)CC1 B41541 [0,0,0,1,0,0|2,0,1]=4 200 B8R1.3 NC1CCC(O)CC1 A43478 [0,0,0,1,0,0|1,0,2]=4 201 B8R1.3 NN1CCC(O)CC1 A61614 [0,0,0,1,0,0|3,0,0]=4 202 B8R1.3 N[C@H]1CCC(=O)NC1 A0587 [0,0,0,1,0,0|2,0,0]=3 203 B8R1.3 N[C@H]1CC[C@@H](O)CC1 A23551 [0,0,0,1,0,0|1,0,2]=4 204 B8R1.3 N[C@H]1CC[C@@H](O)CC1 A29883 [0,0,0,1,0,0|1,0,2]=4 205 B8R1.3 N[C@H]1CC[C@H](N)CC1 C67917 [0,0,0,1,0,0|2,0,1]=4 206 B8R1.3 N[C@H]1CC[C@H](O)CC1 A4686 [0,0,0,1,0,0|1,0,2]=4 207 B8R1.3 O=C1CCC(=O)NC1 P24057 [0,0,0,1,0,0|2,0,1]=4 208 B8R1.3 O=C1CCC(O)CC1 H18838 [0,0,0,1,0,0|1,0,0]=2 209 B8R1.3 O=C1CC[C@H](O)CN1 H22093 [0,0,0,1,0,0|2,0,0]=3 210 B8R1.3 O[C@H]1CC[C@@H](O)CC1 C11596 [0,0,0,1,0,0|1,0,2]=4 211 B8R1.3 O[C@H]1CC[C@H](O)CC1 C24967 [0,0,0,1,0,0|1,0,2]=4 212 B8R1.5 CC1=NCCCN1C D39201 [0,0,0,1,0,0|3,0,0]=4 213 B8R1.5 CC1CCNCC1O H11697 [0,0,0,1,0,0|1,0,2]=4 214 B8R1.5 CC1CCNCC1O H11698 [0,0,0,1,0,0|1,0,2]=4 215 B8R1.5 CC1CNCCC1O M17031 [0,0,0,1,0,0|1,0,2]=4 216 B8R1.5 CC1CNCCC1O M41575 [0,0,0,1,0,0|1,0,2]=4 217 B8R1.5 CN1CCNCC1=O M12652 [0,0,0,1,0,0|2,0,0]=3 218 B8R1.5 CN1CCNCC1=O M4395 [0,0,0,1,0,0|2,0,0]=3 219 B8R1.5 C[C@@H]1CCCC[C@@H]1N M46507 [0,0,0,1,0,0|1,0,1]=3 220 B8R1.5 C[C@@H]1CCNC[C@@H]1O H14889 [0,0,0,1,0,0|1,0,2]=4 221 B8R1.5 C[C@@H]1CCNC[C@H]1O H11699 [0,0,0,1,0,0|1,0,2]=4 222 B8R1.5 C[C@@H]1CCNC[C@H]1O H14888 [0,0,0,1,0,0|1,0,2]=4 223 B8R1.5 C[C@@H]1CNCCN1C D10718 [0,0,0,1,0,0|3,0,0]=4 224 B8R1.5 C[C@@H]1CNCC[C@H]1O M30026 [0,0,0,1,0,0|1,0,2]=4 225 B8R1.5 C[C@@H]1COCC[C@H]1N M14514 [0,0,0,1,0,0|2,0,1]=4 226 B8R1.5 C[C@@H]1COCC[C@H]1N M27647 [0,0,0,1,0,0|2,0,1]=4 227 B8R1.5 C[C@@H]1COCC[C@H]1N M59772 [0,0,0,1,0,0|2,0,1]=4 228 B8R1.5 C[C@H]1CCCCC1=O M68370 [0,0,0,1,0,0|0,0,0]=1 229 B8R1.5 C[C@H]1CCCNC1=O P23372 [0,0,0,1,0,0|1,0,0]=2 230 B8R1.5 C[C@H]1CCNCC1=O M14887 [0,0,0,1,0,0|1,0,0]=2 231 B8R1.5 C[C@H]1CCNC[C@H]1O H11700 [0,0,0,1,0,0|1,0,2]=4 232 B8R1.5 C[C@H]1CNCCC1=O M14880 [0,0,0,1,0,0|1,0,0]=2 233 B8R1.5 C[C@H]1CNCCC1=O M41497 [0,0,0,1,0,0|1,0,0]=2 234 B8R1.5 C[C@H]1CNCCN1C D11166 [0,0,0,1,0,0|3,0,0]=4 235 B8R1.5 C[C@H]1CNCCN1C D23865 [0,0,0,1,0,0|3,0,0]=4 236 B8R1.5 C[C@H]1CNCCN1C D41606 [0,0,0,1,0,0|3,0,0]=4 237 B8R1.5 C[C@H]1COCCC1=O M11408 [0,0,0,1,0,0|1,0,0]=2 238 B8R1.5 C[C@H]1COCC[C@@H]1N M59773 [0,0,0,1,0,0|2,0,1]=4 239 B8R1.5 C[C@H]1COCC[C@H]1N M11514 [0,0,0,1,0,0|2,0,1]=4 240 B8R1.5 NN1CCCCC1=O A41312 [0,0,0,1,0,0|2,0,0]=3 241 B8R1.5 N[C@@H]1CCCC[C@H]1N C22236 [0,0,0,1,0,0|2,0,1]=4 242 B8R1.5 N[C@@H]1CCCC[C@H]1N C60843 [0,0,0,1,0,0|2,0,1]=4 243 B8R1.5 N[C@@H]1CCCC[C@H]1O A41577 [0,0,0,1,0,0|1,0,2]=4 244 B8R1.5 N[C@@H]1CCCC[C@H]1O A43481 [0,0,0,1,0,0|1,0,2]=4 245 B8R1.5 N[C@@H]1CCCNC1=O A41314 [0,0,0,1,0,0|2,0,0]=3 246 B8R1.5 N[C@H]1CCCCC1=O A63504 [0,0,0,1,0,0|1,0,0]=2 247 B8R1.5 N[C@H]1CCCC[C@@H]1N C65455 [0,0,0,1,0,0|2,0,1]=4 248 B8R1.5 N[C@H]1CCCC[C@@H]1O A43482 [0,0,0,1,0,0|1,0,2]=4 249 B8R1.5 N[C@H]1CCCC[C@@H]1O A64879 [0,0,0,1,0,0|1,0,2]=4 250 B8R1.5 N[C@H]1CCCC[C@H]1N C67193 [0,0,0,1,0,0|2,0,1]=4 251 B8R1.5 N[C@H]1CCCC[C@H]1O A38152 [0,0,0,1,0,0|1,0,2]=4 252 B8R1.5 N[C@H]1CCCC[C@H]1O A43479 [0,0,0,1,0,0|1,0,2]=4 253 B8R1.5 N[C@H]1CCCNC1=O A38933 [0,0,0,1,0,0|2,0,0]=3 254 B8R1.5 N[C@H]1CCCNC1=O A41313 [0,0,0,1,0,0|2,0,0]=3 255 B8R1.5 N[C@H]1CCCNC1=O A64847 [0,0,0,1,0,0|2,0,0]=3 256 B8R1.5 O=C1CCCC=C1Br B3408 [0,0,0,1,0,0|1,0,2]=4 257 B8R1.5 O=C1CCCCC1=O C67839 [0,0,0,1,0,0|1,0,1]=3 258 B8R1.5 O=C1CCNC[C@@H]1F F11694 [0,0,0,1,0,0|2,0,0]=3 259 B8R1.5 O=C1CCNC[C@@H]1F F13759 [0,0,0,1,0,0|2,0,0]=3 260 B8R1.5 O=C1CCOC[C@@H]1Br B7711 [0,0,0,1,0,0|2,0,0]=3 261 B8R1.5 O=C1CCOC[C@@H]1F F5739 [0,0,0,1,0,0|2,0,0]=3 262 B8R1.5 O=C1NCCC[C@@H]1Br B41219 [0,0,0,1,0,0|2,0,0]=3 263 B8R1.5 O=C1NCCC[C@@H]1O H36756 [0,0,0,1,0,0|2,0,0]=3 264 B8R1.5 OC1CCCCC1Cl C41533 [0,0,0,1,0,0|1,0,2]=4 265 B8R1.5 O[C@H]1CCCC[C@H]1O C61980 [0,0,0,1,0,0|1,0,2]=4 266 B8R1.13 COC[C@@H]1CC[C@H]1N M60130 [0,0,0,1,0,0|2,0,1]=4 267 B8R1.13 COC[C@H]1CC[C@@H]1N M59762 [0,0,0,1,0,0|2,0,1]=4 268 B8R1.22 CN1CCCNCC1 M1344 [0,0,0,1,0,0|3,0,0]=4 269 B8R1.22 F[C@H]1CCCNCC1 F12235 [0,0,0,1,0,0|2,0,1]=4 270 B8R1.22 N[C@@H]1CCCCNC1 A14699 [0,0,0,1,0,0|2,0,1]=4 271 B8R1.22 N[C@H]1CCCCNC1 A41604 [0,0,0,1,0,0|2,0,1]=4 272 B8R1.22 O=C1C=CCCCC1 C67890 [0,0,0,1,0,0|0,0,2]=3 273 B8R1.22 O=C1CCCNCC1 H12307 [0,0,0,1,0,0|1,0,0]=2 274 B8R1.22 O=C1CCOCCN1 X16165 [0,0,0,1,0,0|2,0,0]=3 275 B8R1.22 O=C1CCSCCN1 T6235 [0,0,0,1,0,0|2,0,0]=3 276 B8R1.22 O=C1CNCCCN1 D38834 [0,0,0,1,0,0|2,0,0]=3 277 B8R1.22 O[C@H]1CCCNCC1 H12234 [0,0,0,1,0,0|1,0,2]=4 278 B8R1.38 COC(=O)C1CNC1 M5857 [0,0,0,1,0,0|2,0,0]=3 279 B8R1.38 COC(=O)C1COC1 M15764 [0,0,0,1,0,0|2,0,0]=3 280 B8R1.38 COC(=O)[C@@H]1CCN1 M11233 [0,0,0,1,0,0|2,0,0]=3 281 B8R1.38 COC(=O)[C@@H]1CCN1 M11611 [0,0,0,1,0,0|2,0,0]=3 282 B8R1.38 COC(=O)[C@H]1CCN1 M11612 [0,0,0,1,0,0|2,0,0]=3 283 B8R1.38 NNC(=O)C1CCC1 C12362 [0,0,0,1,0,0|2,0,0]=3 284 B8R1.40 COC(=O)CC1CC1 M11217 [0,0,0,1,0,0|1,0,0]=2 285 B8R1.40 O=C(CCl)NC1CC1 C41221 [0,0,0,1,0,0|2,0,0]=3 286 B8R1.50 CC1C(=O)CCC1=O M25293 [0,0,0,1,0,0|1,0,1]=3 287 B8R1.50 O=C1OC[C@@H](O)[C@H]1O D40215 [0,0,0,1,0,0|3,0,0]=4 288 B8R1.52 CC[N+]1(C)CCCC1 E46620 [0,0,0,1,0,0|2,0,0]=3 289 B8R1.52 NCC1(F)CCCC1 F60053 [0,0,0,1,0,0|2,0,1]=4 290 B8R1.52 NCC1(O)CCCC1 A1151 [0,0,0,1,0,0|1,0,2]=4 291 B8R1.52 NCC1(O)CCCC1 A43483 [0,0,0,1,0,0|1,0,2]=4 292 B5R0.1 C=C(C)OCC E5573 [2,0,0,0,0,0|2,0,0]=4 293 B5R0.1 CC(=O)CC#N X40158 [2,0,0,0,0,0|1,0,1]=4 294 B5R0.1 CC(=O)CCCl C69539 [2,0,0,0,0,0|1,0,0]=3 295 B5R0.1 CCC[C@@H](C)N P16023 [2,0,0,0,0,0|1,0,1]=4 296 B5R0.1 CCC[C@H](C)N P22363 [2,0,0,0,0,0|1,0,1]=4 297 B5R0.1 CCOC(C)=N E68065 [2,0,0,0,0,0|2,0,0]=4 298 B5R0.1 CNCC(=O)O M68590 [2,0,0,0,0,0|2,0,0]=4 299 B5R0.1 CNCC(N)=O M68358 [2,0,0,0,0,0|2,0,0]=4 300 B5R0.1 COCC(=O)O M69331 [2,0,0,0,0,0|2,0,0]=4 301 B5R0.1 NCCC(N)=O A67869 [2,0,0,0,0,0|2,0,0]=4 302 B5R0.2 BrCCCCBr D69410 [2,0,0,0,0,0|2,0,0]=4 303 B5R0.2 C=CCCCBr B41237 [2,0,0,0,0,0|1,0,1]=4 304 B5R0.2 C=CCCCCl C41238 [2,0,0,0,0,0|1,0,1]=4 305 B5R0.2 C=CCCCO P36921 [2,0,0,0,0,0|1,0,1]=4 306 B5R0.2 CCCCON B40310 [2,0,0,0,0,0|2,0,0]=4 307 B5R0.2 CNCCCCl C39954 [2,0,0,0,0,0|2,0,0]=4 308 B5R0.2 CNCCCO M36844 [2,0,0,0,0,0|2,0,0]=4 309 B5R0.2 CNCCOC M23409 [2,0,0,0,0,0|2,0,0]=4 310 B5R0.2 COCCCBr B68335 [2,0,0,0,0,0|2,0,0]=4 311 B5R0.2 COCCCO M69411 [2,0,0,0,0,0|2,0,0]=4 312 B5R0.2 ClCCCCI C40239 [2,0,0,0,0,0|2,0,0]=4 313 B5R0.2 ICCCCI D37834 [2,0,0,0,0,0|2,0,0]=4 314 B5R0.2 NCCCCBr B39952 [2,0,0,0,0,0|2,0,0]=4 315 B5R0.2 NCCCCN D39162 [2,0,0,0,0,0|2,0,0]=4 316 B5R0.2 OCCCCBr B67330 [2,0,0,0,0,0|2,0,0]=4 317 B5R0.3 CCC(=O)CN A32390 [2,0,0,0,0,0|1,0,0]=3 318 B5R0.3 CCC(=O)CO H36713 [2,0,0,0,0,0|1,0,0]=3 319 B5R0.3 CCC(N)CC P40440 [2,0,0,0,0,0|1,0,1]=4 320 B5R0.3 CNC(=O)CBr B60913 [2,0,0,0,0,0|2,0,0]=4 321 B5R0.3 CNC(=O)CCl C67921 [2,0,0,0,0,0|2,0,0]=4 322 B5R0.3 COC(=O)CN M69126 [2,0,0,0,0,0|2,0,0]=4 323 B5R0.3 COC(=O)CO M67586 [2,0,0,0,0,0|2,0,0]=4 324 B5R0.3 O=C(CCl)CCl D4849 [2,0,0,0,0,0|2,0,0]=4 325 B7R0.2 CC(C)NC(=O)CCl P40378 [1,1,0,0,0,0|2,0,0]=4 326 B7R0.2 CC(C)OC(=O)CO I38145 [1,1,0,0,0,0|2,0,0]=4 327 B7R0.2 CCC(=O)CC(C)=O H69646 [1,1,0,0,0,0|0,0,1]=3 328 B7R0.2 CCC(=O)OC(C)=O A41227 [1,1,0,0,0,0|1,0,1]=4 329 B7R0.2 COC(=O)C[C@@H](C)N M41333 [1,1,0,0,0,0|1,0,0]=3 330 B7R0.2 COC(=O)C[C@@H](C)O M68364 [1,1,0,0,0,0|1,0,0]=3 331 B7R0.2 COC(=O)C[C@H](C)O M37970 [1,1,0,0,0,0|1,0,0]=3 332 B7R0.5 CC(C)C(=O)CC#N M43378 [1,1,0,0,0,0|1,0,1]=4 333 B7R0.5 CC(C)C(=O)OCCl C24559 [1,1,0,0,0,0|2,0,0]=4 334 B7R0.5 CCOC(=O)C(C)=O E60800 [1,1,0,0,0,0|1,0,1]=4 335 B7R0.5 CCOC(=O)[C@@H](C)N A39194 [1,1,0,0,0,0|1,0,0]=3 336 B7R0.5 CCOC(=O)[C@@H](C)O E68607 [1,1,0,0,0,0|1,0,0]=3 337 B7R0.5 CCOC(=O)[C@H](C)F E41270 [1,1,0,0,0,0|1,0,0]=3 338 B7R0.5 CCOC(=O)[C@H](C)S E40385 [1,1,0,0,0,0|1,0,0]=3 339 B7R0.7 CC#CC(=O)OCC E36835 [1,1,0,0,0,0|0,0,2]=4 340 B7R0.7 CCC[C@H](N)CCO A43513 [1,1,0,0,0,0|1,0,1]=4 341 B7R0.7 CCNC(=O)NCC D40424 [1,1,0,0,0,0|1,0,0]=3 342 B7R0.7 CCOC(=O)CCBr E39188 [1,1,0,0,0,0|1,0,0]=3 343 B7R0.7 CCOC(=O)CCI E41273 [1,1,0,0,0,0|1,0,0]=3 344 B7R0.7 CCOC(=O)CCO E36682 [1,1,0,0,0,0|1,0,0]=3 345 B7R0.7 CCOC(=O)CNC S69399 [1,1,0,0,0,0|1,0,0]=3 346 B7R0.7 CCOC(=O)CNN E67459 [1,1,0,0,0,0|2,0,0]=4 347 B7R0.7 CCOC(=O)CSC E40386 [1,1,0,0,0,0|1,0,0]=3 348 B7R0.7 CCOC(=O)OCCl C38646 [1,1,0,0,0,0|2,0,0]=4 349 B7R0.7 COCC(=O)COC D40391 [1,1,0,0,0,0|1,0,0]=3 350 B7R0.7 O=C(CCCl)CCCl D67616 [1,1,0,0,0,0|1,0,0]=3 351 B7R0.10 CCC(=O)C(=O)CC H41459 [1,1,0,0,0,0|0,0,1]=3 352 B7R0.10 CCC(=O)N(C)OC M40411 [1,1,0,0,0,0|2,0,0]=4 353 B7R0.10 CC[C@@H](N)C(=O)OC M61982 [1,1,0,0,0,0|1,0,0]=3 354 B7R0.10 CC[C@H](Br)C(=O)OC M68973 [1,1,0,0,0,0|1,0,0]=3 355 B7R0.10 CC[C@H](N)C(=O)OC M40408 [1,1,0,0,0,0|1,0,0]=3 356 B7R0.10 CC[C@H](N)C(=O)OC M41330 [1,1,0,0,0,0|1,0,0]=3 357 B7R0.10 CC[C@H](N)C(=O)OC M41334 [1,1,0,0,0,0|1,0,0]=3 358 B7R0.10 CN[C@@H](C)C(=O)OC M62351 [1,1,0,0,0,0|2,0,0]=4 359 B7R0.10 COC(=O)[C@@H](Br)CO M40234 [1,1,0,0,0,0|2,0,0]=4 360 B7R0.10 COC(=O)[C@@H](C)CBr M41268 [1,1,0,0,0,0|2,0,0]=4 361 B7R0.10 COC(=O)[C@@H](C)CO M25480 [1,1,0,0,0,0|2,0,0]=4 362 B7R0.10 COC(=O)[C@@H](Cl)CCl M69066 [1,1,0,0,0,0|2,0,0]=4 363 B7R0.10 COC(=O)[C@@H](F)CO M60918 [1,1,0,0,0,0|2,0,0]=4 364 B7R0.10 COC(=O)[C@@H](N)CO M68693 [1,1,0,0,0,0|2,0,0]=4 365 B7R0.10 COC(=O)[C@@H](N)CO S64541 [1,1,0,0,0,0|2,0,0]=4 366 B7R0.10 COC(=O)[C@@H](O)CN M61501 [1,1,0,0,0,0|2,0,0]=4 367 B7R0.10 COC(=O)[C@@H](O)CO M40259 [1,1,0,0,0,0|2,0,0]=4 368 B7R0.10 COC(=O)[C@H](C)CO M40393 [1,1,0,0,0,0|2,0,0]=4 369 B7R0.10 COC(=O)[C@H](N)CCl M69012 [1,1,0,0,0,0|2,0,0]=4 370 B7R0.10 COC(=O)[C@H](N)CS M69349 [1,1,0,0,0,0|2,0,0]=4 371 B7R0.10 COC(=O)[C@H](O)CO M40258 [1,1,0,0,0,0|2,0,0]=4 372 B7R0.4 C#CCCCC(=O)O H43301 [1,1,0,0,0,0|1,0,1]=4 373 B7R0.4 CC(=O)CCCCBr B41532 [1,1,0,0,0,0|0,0,0]=2 374 B7R0.4 CC(=O)OCCCBr B41266 [1,1,0,0,0,0|1,0,0]=3 375 B7R0.4 CC(=O)OCCCCl C39190 [1,1,0,0,0,0|1,0,0]=3 376 B7R0.4 CC(C)CCCCBr B43898 [1,1,0,0,0,0|1,0,1]=4 377 B7R0.4 CCCCC[C@H](C)O H43947 [1,1,0,0,0,0|0,0,2]=4 378 B7R0.4 CCCCOC(N)=O B39165 [1,1,0,0,0,0|1,0,0]=3 379 B7R0.4 CCCOCC(=O)O P40387 [1,1,0,0,0,0|1,0,0]=3 380 B7R0.4 CCC\C=C\C(=O)O H41460 [1,1,0,0,0,0|1,0,1]=4 381 B7R0.4 CN(C)CCCCO D41621 [1,1,0,0,0,0|2,0,0]=4 382 B7R0.4 CNCCCC(=O)O M63276 [1,1,0,0,0,0|1,0,0]=3 383 B7R0.4 COCCCC(=O)O M67387 [1,1,0,0,0,0|1,0,0]=3 384 B7R0.4 COCCNC(N)=O M36648 [1,1,0,0,0,0|2,0,0]=4 385 B7R0.4 N#CCCCC(=O)O C41166 [1,1,0,0,0,0|1,0,1]=4 386 B7R0.4 NC(=O)COCCCl C40247 [1,1,0,0,0,0|2,0,0]=4 387 B7R0.4 O=C(O)CCCCBr B39187 [1,1,0,0,0,0|1,0,0]=3 388 B7R0.4 O=C(O)CCCCCl C39191 [1,1,0,0,0,0|1,0,0]=3 389 B7R0.4 O=C(O)CCCCO H37199 [1,1,0,0,0,0|1,0,0]=3 390 B7R0.4 O=C(O)CNCCO H40270 [1,1,0,0,0,0|2,0,0]=4 391 B7R0.4 O=C(O)COCCCl C40236 [1,1,0,0,0,0|2,0,0]=4 392 B7R0.4 O=C([O-])CCCCO S41306 [1,1,0,0,0,0|1,0,0]=3 393 B7R0.6 CC(=O)CCC(C)=O H64912 [1,1,0,0,0,0|0,0,1]=3 394 B7R0.6 CC(=O)CNC(C)=O X41261 [1,1,0,0,0,0|1,0,1]=4 395 B7R0.6 CC(=O)NNC(C)C P40426 [1,1,0,0,0,0|2,0,0]=4 396 B7R0.6 CN(C)CCC(=O)O D41335 [1,1,0,0,0,0|2,0,0]=4 397 B7R0.6 C[C@H](O)CC[C@H](C)O H68605 [1,1,0,0,0,0|0,0,2]=4 398 B7R0.6 O=C(O)CCC(F)F D59737 [1,1,0,0,0,0|2,0,0]=4 399 B7R0.8 CS(=O)(=O)CCCO M6981 [1,1,0,0,0,0|2,0,0]=4 400 B7R0.1 BrCCCCCCBr D41534 [1,1,0,0,0,0|1,0,1]=4 401 B7R0.1 CCCCCCCBr B43897 [1,1,0,0,0,0|0,0,1]=3 402 B7R0.1 CCCCCCC[Mg+] H31707 [1,1,0,0,0,0|0,0,1]=3 403 B7R0.1 CNCCCCNC D41624 [1,1,0,0,0,0|1,0,1]=4 404 B7R0.1 COCCOCCI K40420 [1,1,0,0,0,0|2,0,0]=4 405 B7R0.1 COCCOCCN M38824 [1,1,0,0,0,0|2,0,0]=4 406 B7R0.1 ClCCCCCCBr B39200 [1,1,0,0,0,0|1,0,1]=4 407 B7R0.1 ClCCCCCCI C38559 [1,1,0,0,0,0|1,0,1]=4 408 B7R0.1 ICCCCCCI D41535 [1,1,0,0,0,0|1,0,1]=4 409 B7R0.1 NCCCCCCN H68834 [1,1,0,0,0,0|1,0,1]=4 410 B7R0.1 NCCCCCCO A36606 [1,1,0,0,0,0|1,0,1]=4 411 B7R0.1 NCCCNCCBr B40441 [1,1,0,0,0,0|2,0,0]=4 412 B7R0.1 NCCCNCCO H38578 [1,1,0,0,0,0|2,0,0]=4 413 B7R0.1 OCCCCCCBr B41603 [1,1,0,0,0,0|1,0,1]=4 414 B7R0.1 OCCCCCCCl C64682 [1,1,0,0,0,0|1,0,1]=4 415 B7R0.1 OCCCCCCI I4468 [1,1,0,0,0,0|1,0,1]=4 416 B9R0.4 CC(=O)CC(=O)NCCO H41517 [0,2,0,0,0,0|2,0,0]=4 417 B9R0.5 CCC=CCC(=O)OCC E47083 [0,2,0,0,0,0|0,0,1]=3 418 B9R0.5 CCCC=CC(=O)OCC E47082 [0,2,0,0,0,0|0,0,1]=3 419 B9R0.5 CCOC(=O)CCCCBr E39295 [0,2,0,0,0,0|0,0,0]=2 420 B9R0.5 CCOC(=O)CCCCN E46517 [0,2,0,0,0,0|0,0,0]=2 421 B9R0.5 CCOC(=O)CCC[Zn]I E31894 [0,2,0,0,0,0|1,0,0]=3 422 B9R0.5 CCOC(=O)CCN=[N+]=[N-] E5007 [0,2,0,0,0,0|2,0,0]=4 423 B9R0.5 CCOC(=O)COCCCl E41531 [0,2,0,0,0,0|1,0,0]=3 424 B9R0.5 CCOC=CC(=O)OCC E43814 [0,2,0,0,0,0|0,0,2]=4 425 B9R0.5 CCO\C=C\C(=O)OCC E43813 [0,2,0,0,0,0|0,0,2]=4 426 B9R0.8 CCCC[C@H](N)C(=O)OC M46518 [0,2,0,0,0,0|1,0,0]=3 427 B9R0.8 COC(=O)[C@@H](Br)CCCBr M41466 [0,2,0,0,0,0|1,0,0]=3 428 B9R0.8 CON(C)C(=O)CCCCl C41545 [0,2,0,0,0,0|2,0,0]=4 429 B9R0.34 CCCC(=O)CC(=O)OC M39290 [0,2,0,0,0,0|1,0,0]=3 430 B9R0.34 CCOC(=O)CC(=O)CC E43812 [0,2,0,0,0,0|0,0,1]=3 431 B9R0.34 CCOC(=O)CC(=O)CCl E64939 [0,2,0,0,0,0|1,0,1]=4 432 B9R0.34 CCOC(=O)C[C@@H](O)CCl E68321 [0,2,0,0,0,0|1,0,0]=3 433 B9R0.34 CCOC(=O)C[C@H](O)CO E66047 [0,2,0,0,0,0|1,0,0]=3 434 B9R0.35 CCCC(=O)C(=O)OCC E43810 [0,2,0,0,0,0|0,0,1]=3 435 B9R0.35 CCC[C@H](C)C(=O)OCC E39445 [0,2,0,0,0,0|0,0,0]=2 436 B9R0.35 CCC[C@H](N)C(=O)OCC N65311 [0,2,0,0,0,0|0,0,0]=2 437 B9R0.35 CCOC(=N)C(=O)OCC E32050 [0,2,0,0,0,0|1,0,1]=4 438 B9R0.48 C=C(C)CCC(=O)OCC E69099 [0,2,0,0,0,0|0,0,1]=3 439 B9R0.48 CCOC(=O)CCC(C)=O E36601 [0,2,0,0,0,0|0,0,1]=3 440 B9R0.48 CCOC(=O)CNC(C)=O E68877 [0,2,0,0,0,0|1,0,1]=4 441 B9R0.6 CCOC(=O)C(=O)[C@H](C)Br B38137 [0,2,0,0,0,0|1,0,1]=4 442 B9R0.23 CCC(=O)[C@@H](C)CN(C)C D47174 [0,2,0,0,0,0|1,0,0]=3 443 B9R0.23 COC(=O)[C@@H](N)CC(C)C M68966 [0,2,0,0,0,0|1,0,0]=3 444 B9R0.23 COC(=O)[C@@H](O)CC(C)C M61122 [0,2,0,0,0,0|1,0,0]=3 445 B9R0.23 COC(=O)[C@H](N)CC(C)C M68964 [0,2,0,0,0,0|1,0,0]=3 446 B9R0.27 CCC(=O)[C@H](F)C(=O)OC M43406 [0,2,0,0,0,0|1,0,1]=4 447 B9R0.1 C=C(C)CCCC(=O)OC M47085 [0,2,0,0,0,0|1,0,0]=3 448 B9R0.1 COC(=O)CCCC(=O)Cl M43405 [0,2,0,0,0,0|1,0,1]=4 449 B9R0.1 COC(=O)CCCC(=O)O M37961 [0,2,0,0,0,0|1,0,1]=4 450 B9R0.1 COC(=O)CCCC(C)=O M62839 [0,2,0,0,0,0|1,0,0]=3 451 B9R0.24 COC(=O)CCC(=O)CN M68150 [0,2,0,0,0,0|1,0,1]=4 452 B9R0.46 C=CC(=O)NCCCCO H43842 [0,2,0,0,0,0|0,0,2]=4 453 B9R0.46 CC[C@H](C)CCCCCO M50614 [0,2,0,0,0,0|1,0,1]=4 454 B9R0.46 COC(=O)CCCCCBr M39296 [0,2,0,0,0,0|1,0,0]=3 455 B9R0.46 COC(=O)CCCCCN M67967 [0,2,0,0,0,0|1,0,0]=3 456 B9R0.47 C=C(C)C(=O)NCCCN A46499 [0,2,0,0,0,0|1,0,1]=4 457 B9R0.47 CCCCOC(=O)[C@H](C)N B43923 [0,2,0,0,0,0|0,0,0]=2 458 B9R0.13 CCCC[C@H](CC)C(=O)[O-] P46623 [0,2,0,0,0,0|0,0,1]=3 459 B9R0.42 CCC(=O)O[C@@H](Cl)C(C)C C38219 [0,2,0,0,0,0|1,0,0]=3 460 B9R0.21 COC(=O)CCC(Cl)(Cl)Cl M41178 [0,2,0,0,0,0|2,0,0]=4 461 B9R0.26 COC(=O)CC(OC)OC M41564 [0,2,0,0,0,0|2,0,0]=4 462 B7R1.1 BrCC1=CCCC1 B7551 [1,0,0,1,0,0|2,0,0]=4 463 B7R1.1 COC1=NCCC1 M69559 [1,0,0,1,0,0|2,0,0]=4 464 B7R1.2 CC1=CC(=O)CC1 M22783 [1,0,0,1,0,0|0,0,2]=4 465 B7R1.2 CN1CCC(=O)C1 M5444 [1,0,0,1,0,0|1,0,0]=3 466 B7R1.2 C[C@@H]1CNC(=O)C1 P22910 [1,0,0,1,0,0|1,0,0]=3 467 B7R1.2 C[C@@H]1COC(=O)N1 M32194 [1,0,0,1,0,0|2,0,0]=4 468 B7R1.2 C[C@H]1CCC(=O)N1 M61805 [1,0,0,1,0,0|1,0,0]=3 469 B7R1.2 C[C@H]1COC(=O)N1 M40226 [1,0,0,1,0,0|2,0,0]=4 470 B7R1.2 N[C@@H]1CNC(=O)C1 A11620 [1,0,0,1,0,0|2,0,0]=4 471 B7R1.2 N[C@@H]1CNC(=O)C1 A20556 [1,0,0,1,0,0|2,0,0]=4 472 B7R1.2 N[C@@H]1CNC(=O)C1 A24834 [1,0,0,1,0,0|2,0,0]=4 473 B7R1.2 N[C@@H]1CNC(=O)C1 P21713 [1,0,0,1,0,0|2,0,0]=4 474 B7R1.2 N[C@@H]1COC(=O)C1 A40337 [1,0,0,1,0,0|2,0,0]=4 475 B7R1.2 N[C@H]1CNC(=O)C1 A27147 [1,0,0,1,0,0|2,0,0]=4 476 B7R1.2 N[C@H]1COC(=O)C1 A37707 [1,0,0,1,0,0|2,0,0]=4 477 B7R1.2 O=C1CCC(=O)C1 C13761 [1,0,0,1,0,0|1,0,1]=4 478 B7R1.2 O=C1CC[C@H](O)C1 H22750 [1,0,0,1,0,0|1,0,0]=3 479 B7R1.2 O=C1C[C@@H](O)CN1 H22487 [1,0,0,1,0,0|2,0,0]=4 480 B7R1.2 O=C1C[C@@H](S)CN1 M12154 [1,0,0,1,0,0|2,0,0]=4 481 B7R1.2 O=C1C[C@H](O)CN1 H15629 [1,0,0,1,0,0|2,0,0]=4 482 B7R1.2 O=C1C[C@H](O)CN1 H38056 [1,0,0,1,0,0|2,0,0]=4 483 B7R1.3 BrC1CCCCC1 B69054 [1,0,0,1,0,0|1,0,1]=4 484 B7R1.3 C=C1CCNCC1 M19855 [1,0,0,1,0,0|2,0,0]=4 485 B7R1.3 C=C1CCOCC1 M23324 [1,0,0,1,0,0|2,0,0]=4 486 B7R1.3 NC1CCCCC1 C39283 [1,0,0,1,0,0|1,0,1]=4 487 B7R1.3 O=C1CCCCN1 P69632 [1,0,0,1,0,0|1,0,0]=3 488 B7R1.3 O=C1CCCNC1 P1523 [1,0,0,1,0,0|1,0,0]=3 489 B7R1.3 O=C1CCCNC1 P31811 [1,0,0,1,0,0|1,0,0]=3 490 B7R1.3 O=C1CCCOC1 T7026 [1,0,0,1,0,0|1,0,0]=3 491 B7R1.3 O=C1CCCSC1 T1776 [1,0,0,1,0,0|1,0,0]=3 492 B7R1.3 O=C1CCNCC1 P23503 [1,0,0,1,0,0|1,0,0]=3 493 B7R1.3 O=C1CCOCC1 T4632 [1,0,0,1,0,0|1,0,0]=3 494 B7R1.3 O=C1CCSCC1 T6200 [1,0,0,1,0,0|1,0,0]=3 495 B7R1.3 O=C1CNCCN1 P10419 [1,0,0,1,0,0|2,0,0]=4 496 B7R1.3 O=C1COCCN1 M7700 [1,0,0,1,0,0|2,0,0]=4 497 B7R1.3 O=C1COCCO1 D38663 [1,0,0,1,0,0|2,0,0]=4 498 B7R1.3 O=C1CSCCN1 T40230 [1,0,0,1,0,0|2,0,0]=4 499 B7R1.3 O=S1CCNCC1 T5787 [1,0,0,1,0,0|2,0,0]=4 500 B7R1.3 [Mg+]C1CCCCC1 C31701 [1,0,0,1,0,0|1,0,1]=4 501 B7R1.4 CN1CCCC1=S M6872 [1,0,0,1,0,0|1,1,0]=4 502 B7R1.4 CN1CCNC1=O M40241 [1,0,0,1,0,0|2,0,0]=4 503 B7R1.4 C[C@@H]1OCCC1=O M41223 [1,0,0,1,0,0|1,0,0]=3 504 B7R1.4 C[C@H]1CCCC1=O M41458 [1,0,0,1,0,0|0,0,0]=2 505 B7R1.4 C[C@H]1CCNC1=O M41257 [1,0,0,1,0,0|1,0,0]=3 506 B7R1.4 C[C@H]1CCOC1=O M41224 [1,0,0,1,0,0|1,0,0]=3 507 B7R1.4 NN1CCCC1=O A22230 [1,0,0,1,0,0|2,0,0]=4 508 B7R1.4 N[C@@H]1CCNC1=O A40242 [1,0,0,1,0,0|2,0,0]=4 509 B7R1.4 N[C@@H]1CCNC1=O A62971 [1,0,0,1,0,0|2,0,0]=4 510 B7R1.4 N[C@@H]1CCOC1=O H68344 [1,0,0,1,0,0|2,0,0]=4 511 B7R1.4 N[C@H]1CCNC1=O A24294 [1,0,0,1,0,0|2,0,0]=4 512 B7R1.4 N[C@H]1CCOC1=O A40300 [1,0,0,1,0,0|2,0,0]=4 513 B7R1.4 N[C@H]1CCOC1=O A40335 [1,0,0,1,0,0|2,0,0]=4 514 B7R1.4 O=C1NCC[C@@H]1O H20173 [1,0,0,1,0,0|2,0,0]=4 515 B7R1.4 O=C1NCC[C@@H]1O H37914 [1,0,0,1,0,0|2,0,0]=4 516 B7R1.4 O=C1NCC[C@H]1O H40227 [1,0,0,1,0,0|2,0,0]=4 517 B7R1.4 O=C1OCC[C@@H]1Br B31114 [1,0,0,1,0,0|2,0,0]=4 518 B7R1.8 O=C1CC[C@@H]1CO H13228 [1,0,0,1,0,0|1,0,0]=3 519 B7R1.22 CCC(=O)C1CC1 C24823 [1,0,0,1,0,0|0,0,0]=2 520 B7R1.22 CC[C@H](O)C1CC1 C29750 [1,0,0,1,0,0|0,0,2]=4 521 B7R1.22 NNC(=O)C1CC1 C7568 [1,0,0,1,0,0|2,0,0]=4 522 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O M59914 [1,0,0,1,0,0|1,0,0]=3 523 B7R1.12 C[C@@H]1C[C@H]1C(=O)O M24588 [1,0,0,1,0,0|1,0,0]=3 524 B7R1.12 C[C@H]1C[C@H]1C(=O)O M24546 [1,0,0,1,0,0|1,0,0]=3 525 B7R1.12 C[C@H]1C[C@H]1C(=O)O M59857 [1,0,0,1,0,0|1,0,0]=3 526 B7R1.12 O=C(O)C1CC1F F20460 [1,0,0,1,0,0|2,0,0]=4 527 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F F8695 [1,0,0,1,0,0|2,0,0]=4 528 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I K67056 [1,0,0,1,0,0|2,0,0]=4 529 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F18516 [1,0,0,1,0,0|2,0,0]=4 530 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F21701 [1,0,0,1,0,0|2,0,0]=4 531 B7R1.12 O=C(O)[C@H]1C[C@@H]1F F21702 [1,0,0,1,0,0|2,0,0]=4 532 B7R1.14 CC1(O)CCCC1 M41551 [1,0,0,1,0,0|0,0,2]=4 533 B7R1.18 CC(=O)C1CCC1 C22926 [1,0,0,1,0,0|0,0,0]=2 534 B7R1.18 CC(=O)C1CNC1 A18542 [1,0,0,1,0,0|1,0,0]=3 535 B7R1.18 C[C@H](N)C1CCC1 C29990 [1,0,0,1,0,0|1,0,1]=4 536 B7R1.18 N=C(N)C1CCC1 C11379 [1,0,0,1,0,0|2,0,0]=4 537 B7R1.18 NC(=O)C1CCC1 C36760 [1,0,0,1,0,0|1,0,0]=3 538 B7R1.18 NC(=O)C1CNC1 A0189 [1,0,0,1,0,0|2,0,0]=4 539 B7R1.18 NC(=O)C1CNC1 A10232 [1,0,0,1,0,0|2,0,0]=4 540 B7R1.18 O=C(O)C1CCC1 C39184 [1,0,0,1,0,0|1,0,0]=3 541 B7R1.18 O=C(O)C1CNC1 A0022 [1,0,0,1,0,0|2,0,0]=4 542 B7R1.18 O=C(O)C1CNC1 A62344 [1,0,0,1,0,0|2,0,0]=4 543 B7R1.18 O=C(O)[C@@H]1CCN1 A0692 [1,0,0,1,0,0|2,0,0]=4 544 B7R1.18 O=C(O)[C@@H]1CCN1 A0705 [1,0,0,1,0,0|2,0,0]=4 545 B7R1.18 O=C(O)[C@@H]1CCO1 X60210 [1,0,0,1,0,0|2,0,0]=4 546 B7R1.18 O=C(O)[C@@H]1CCO1 X6939 [1,0,0,1,0,0|2,0,0]=4 547 B7R1.18 O=C(O)[C@H]1CCN1 A0706 [1,0,0,1,0,0|2,0,0]=4 548 B7R1.18 O=C(O)[C@H]1CCN1 A40336 [1,0,0,1,0,0|2,0,0]=4 549 B7R1.18 O=C(O)[C@H]1CCO1 X60294 [1,0,0,1,0,0|2,0,0]=4 550 B7R1.20 O=C(O)CC1CC1 C11216 [1,0,0,1,0,0|1,0,0]=3 551 B7R1.24 C1=CCCNCC1 T67173 [1,0,0,1,0,0|1,0,1]=4 552 B7R1.24 C1CCCNCC1 H64495 [1,0,0,1,0,0|1,0,0]=3 553 B7R1.24 C1CNCCNC1 H67920 [1,0,0,1,0,0|2,0,0]=4 554 B7R1.24 C1CNCCOC1 X1345 [1,0,0,1,0,0|2,0,0]=4 555 B7R1.24 C1CNCCSC1 H6236 [1,0,0,1,0,0|2,0,0]=4 556 B9R1.2 CCN1CCNC(=O)C1 E43465 [0,1,0,1,0,0|1,0,0]=3 557 B9R1.2 N#C[C@H]1CCCC(=O)C1 X46385 [0,1,0,1,0,0|1,0,1]=4 558 B9R1.2 NC[C@H]1CCCC(=O)N1 A37687 [0,1,0,1,0,0|2,0,0]=4 559 B9R1.2 NC[C@H]1CCNC(=O)C1 A7242 [0,1,0,1,0,0|1,0,0]=3 560 B9R1.2 O=C1COC[C@H](CO)N1 H37541 [0,1,0,1,0,0|2,0,0]=4 561 B9R1.2 O=C1C[C@@H](CO)CCN1 X0577 [0,1,0,1,0,0|1,0,0]=3 562 B9R1.7 CCC[C@H]1COC(=O)C1 P43806 [0,1,0,1,0,0|1,0,0]=3 563 B9R1.7 CCN[C@H]1CCN(C)C1 E11171 [0,1,0,1,0,0|2,0,0]=4 564 B9R1.7 CN1CC[C@H](CCN)C1 M10321 [0,1,0,1,0,0|2,0,0]=4 565 B9R1.7 CN1CC[C@H](CCO)C1 M7517 [0,1,0,1,0,0|2,0,0]=4 566 B9R1.8 BrCCC1CCCCC1 B0374 [0,1,0,1,0,0|1,0,1]=4 567 B9R1.8 BrCCN1CCCCC1 B43882 [0,1,0,1,0,0|2,0,0]=4 568 B9R1.8 CCC[C@H]1CCCCN1 P49580 [0,1,0,1,0,0|1,0,1]=4 569 B9R1.8 COC[C@H]1CCCCN1 M46509 [0,1,0,1,0,0|1,0,1]=4 570 B9R1.8 COC[C@H]1CCCCN1 M46512 [0,1,0,1,0,0|1,0,1]=4 571 B9R1.8 ClCCN1CCCCC1 C13526 [0,1,0,1,0,0|2,0,0]=4 572 B9R1.8 ICCC1CCCCC1 I0264 [0,1,0,1,0,0|1,0,1]=4 573 B9R1.8 NCCC1CCCCC1 C49581 [0,1,0,1,0,0|1,0,1]=4 574 B9R1.8 NCCN1CCCCC1 P22781 [0,1,0,1,0,0|2,0,0]=4 575 B9R1.8 NCCN1CCCCC1 P46604 [0,1,0,1,0,0|2,0,0]=4 576 B9R1.8 OCC[C@@H]1CCCCN1 P16189 [0,1,0,1,0,0|1,0,1]=4 577 B9R1.8 OCC[C@H]1CCCCN1 P39300 [0,1,0,1,0,0|1,0,1]=4 578 B9R1.8 OCC[C@H]1CCCCN1 P43911 [0,1,0,1,0,0|1,0,1]=4 579 B9R1.8 OCC[C@H]1CCCCN1 P46511 [0,1,0,1,0,0|1,0,1]=4 580 B9R1.8 [Mg+]CCC1CCCCC1 C31709 [0,1,0,1,0,0|1,0,1]=4 581 B9R1.15 CN1CCCC[C@@H]1CCl C43885 [0,1,0,1,0,0|2,0,0]=4 582 B9R1.15 CN1CCCC[C@@H]1CO M43912 [0,1,0,1,0,0|2,0,0]=4 583 B9R1.15 CN1CCCC[C@@H]1CO M43916 [0,1,0,1,0,0|2,0,0]=4 584 B9R1.15 CN1CCCC[C@H]1CO M43917 [0,1,0,1,0,0|2,0,0]=4 585 B9R1.15 CO[C@H]1COCCC1=O M10506 [0,1,0,1,0,0|1,0,0]=3 586 B9R1.15 N#C[C@H]1CNCCC1=O C10195 [0,1,0,1,0,0|1,0,1]=4 587 B9R1.15 O=CC1=C(Cl)CCCC1 C46451 [0,1,0,1,0,0|1,0,1]=4 588 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 H29811 [0,1,0,1,0,0|2,0,0]=4 589 B9R1.33 NCCN1CCNC1=O A3994 [0,1,0,1,0,0|2,0,0]=4 590 B9R1.33 NCCN1CCOC1=O A61391 [0,1,0,1,0,0|2,0,0]=4 591 B9R1.48 C[C@H]1CC(=O)NCCN1 H7872 [0,1,0,1,0,0|2,0,0]=4 592 B9R1.48 O=C1CCCCC(=O)C1 C37584 [0,1,0,1,0,0|0,0,1]=3 593 B9R1.48 O=C1CCCNC(=O)C1 A43379 [0,1,0,1,0,0|1,0,1]=4 594 B9R1.49 CN1CCC[C@H](N)CC1 M0131 [0,1,0,1,0,0|1,0,1]=4 595 B9R1.49 CN1CCC[C@H](O)CC1 H12303 [0,1,0,1,0,0|0,0,2]=4 596 B9R1.49 CN1CCNC(=O)CC1 M10175 [0,1,0,1,0,0|1,0,0]=3 597 B9R1.49 N[C@H]1CCCC(=O)NC1 A43464 [0,1,0,1,0,0|1,0,0]=3 598 B9R1.49 O=C1CCC[C@H](O)CN1 H41499 [0,1,0,1,0,0|1,0,0]=3 599 B9R1.50 O=C1CCCCCCC1 C67881 [0,1,0,1,0,0|0,0,0]=2 600 B9R1.50 O=C1CCCCCCN1 A69570 [0,1,0,1,0,0|0,0,0]=2 601 B9R1.69 CC1CC(N)CCN1C D13560 [0,1,0,1,0,0|2,0,0]=4 602 B9R1.69 CN1CC[C@H](N)CC1=O A0206 [0,1,0,1,0,0|1,0,0]=3 603 B9R1.69 CN1CC[C@H](N)CC1=O M7462 [0,1,0,1,0,0|1,0,0]=3 604 B9R1.69 CN1C[C@@H](N)CCC1=O A0588 [0,1,0,1,0,0|1,0,0]=3 605 B9R1.69 CN1C[C@@H](N)CCC1=O A12740 [0,1,0,1,0,0|1,0,0]=3 606 B9R1.69 C[C@@H]1CN(C)C(=O)CN1 D13688 [0,1,0,1,0,0|2,0,0]=4 607 B9R1.69 C[C@@H]1CN(C)C(=O)CN1 D43469 [0,1,0,1,0,0|2,0,0]=4 608 B9R1.69 C[C@H]1CCC(=O)NC1=O M43382 [0,1,0,1,0,0|1,0,1]=4 609 B9R1.69 C[C@H]1CN(C)C(=O)CN1 D13682 [0,1,0,1,0,0|2,0,0]=4 610 B9R1.69 C[C@H]1CN(C)C(=O)CN1 D30098 [0,1,0,1,0,0|2,0,0]=4 611 B9R1.69 C[C@H]1CN(C)CCC1=O D23777 [0,1,0,1,0,0|1,0,0]=3 612 B9R1.73 CCOC(=N)C1CCC1 E64744 [0,1,0,1,0,0|1,0,0]=3 613 B9R1.73 CCOC(=O)C1CNC1 E0677 [0,1,0,1,0,0|1,0,0]=3 614 B9R1.73 N#CCC(=O)C1CCC1 C0311 [0,1,0,1,0,0|0,0,1]=3 615 B9R1.75 CCOC(=O)CC1CC1 E29877 [0,1,0,1,0,0|0,0,0]=2 616 B9R1.134 OCCC1(O)CCCC1 H6282 [0,1,0,1,0,0|0,0,2]=4 617 B9R1.3 CC1C(=O)CCCC1=O M69234 [0,1,0,1,0,0|0,0,1]=3 618 B9R1.3 CC1CCCC(O)C1C D47156 [0,1,0,1,0,0|0,0,2]=4 619 B9R1.3 CN1C(=O)CCCC1=O M37753 [0,1,0,1,0,0|1,0,1]=4 620 B9R1.3 CN1CCC[C@H](N)C1=O A11570 [0,1,0,1,0,0|1,0,0]=3 621 B9R1.3 CN1CCC[C@H](N)C1=O A14658 [0,1,0,1,0,0|1,0,0]=3 622 B9R1.3 CN1CCC[C@H](N)C1=O A43470 [0,1,0,1,0,0|1,0,0]=3 623 B9R1.5 CN1CCCCCC1=O M39292 [0,1,0,1,0,0|1,0,0]=3 624 B9R1.5 CN1CCCNCC1=O M1178 [0,1,0,1,0,0|1,0,0]=3 625 B9R1.5 CN1CCNCCC1=O M41536 [0,1,0,1,0,0|1,0,0]=3 626 B9R1.5 CN1CCNCCC1=O M43468 [0,1,0,1,0,0|1,0,0]=3 627 B9R1.5 N[C@@H]1CCCCNC1=O A43466 [0,1,0,1,0,0|1,0,0]=3 628 B9R1.5 N[C@H]1CCCCNC1=O A24830 [0,1,0,1,0,0|1,0,0]=3 629 B9R1.5 N[C@H]1CCCCNC1=O A43463 [0,1,0,1,0,0|1,0,0]=3 630 B9R1.11 CCC(C)C1CCNC1 M69776 [0,1,0,1,0,0|1,0,1]=4 631 B9R1.11 CNC(=O)[C@@H]1CCCN1 M43471 [0,1,0,1,0,0|1,0,0]=3 632 B9R1.11 COC(=O)C1=CCCC1 M43720 [0,1,0,1,0,0|1,0,1]=4 633 B9R1.11 COC(=O)C1CC=CC1 M13554 [0,1,0,1,0,0|1,0,1]=4 634 B9R1.11 COC(=O)C1CCCC1 M43805 [0,1,0,1,0,0|1,0,0]=3 635 B9R1.11 COC(=O)[C@@H]1CCCN1 M38491 [0,1,0,1,0,0|1,0,0]=3 636 B9R1.11 COC(=O)[C@@H]1CCNC1 M20211 [0,1,0,1,0,0|1,0,0]=3 637 B9R1.11 COC(=O)[C@@H]1CCNC1 M25987 [0,1,0,1,0,0|1,0,0]=3 638 B9R1.11 COC(=O)[C@@H]1CCOC1 M10323 [0,1,0,1,0,0|1,0,0]=3 639 B9R1.11 COC(=O)[C@H]1CCNC1 E6960 [0,1,0,1,0,0|1,0,0]=3 640 B9R1.11 COC(=O)[C@H]1CCNC1 M10274 [0,1,0,1,0,0|1,0,0]=3 641 B9R1.11 COC(=O)[C@H]1CCNC1 M20204 [0,1,0,1,0,0|1,0,0]=3 642 B9R1.11 COC(=O)[C@H]1CCNC1 P12312 [0,1,0,1,0,0|1,0,0]=3 643 B9R1.11 COC(=O)[C@H]1CCOC1 M12450 [0,1,0,1,0,0|1,0,0]=3 644 B9R1.11 COC(=O)[C@H]1CCOC1 M7564 [0,1,0,1,0,0|1,0,0]=3 645 B9R1.11 NNC(=O)[C@H]1CCOC1 T15050 [0,1,0,1,0,0|2,0,0]=4 646 B9R1.37 CC1CC(=O)C(=O)C1C D43719 [0,1,0,1,0,0|0,0,1]=3 647 B9R1.82 C=C1CC(C(=O)OC)C1 M12361 [0,1,0,1,0,0|1,0,1]=4 648 B9R1.82 COC(=O)C1CC(=O)C1 M0192 [0,1,0,1,0,0|1,0,1]=4 649 B9R1.82 COC(=O)C1CC(Br)C1 M10924 [0,1,0,1,0,0|1,0,0]=3 650 B9R1.82 COC(=O)C1CC(Cl)C1 M11851 [0,1,0,1,0,0|1,0,0]=3 651 B9R1.82 COC(=O)C1CC(N)C1 M13744 [0,1,0,1,0,0|1,0,0]=3 652 B9R1.82 COC(=O)C1CC(O)C1 M0318 [0,1,0,1,0,0|1,0,0]=3 653 B9R1.82 COC(=O)[C@H]1C[C@@H](N)C1 SB7472 [0,1,0,1,0,0|1,0,0]=3 654 B9R1.82 COC(=O)[C@H]1C[C@@H](O)C1 M11400 [0,1,0,1,0,0|1,0,0]=3 655 B9R1.82 COC(=O)[C@H]1C[C@H](Br)C1 M10932 [0,1,0,1,0,0|1,0,0]=3 656 B9R1.82 COC(=O)[C@H]1C[C@H](N)C1 M1703 [0,1,0,1,0,0|1,0,0]=3 657 B9R1.82 COC(=O)[C@H]1C[C@H](O)C1 SB7980 [0,1,0,1,0,0|1,0,0]=3 658 B9R1.88 COC(=O)C1CC1CN M27272 [0,1,0,1,0,0|1,0,0]=3 659 B9R1.88 COC(=O)[C@H]1C[C@@H]1CO M59717 [0,1,0,1,0,0|1,0,0]=3 660 B9R1.101 COC(=O)[C@@H](N)C1CC1 M43446 [0,1,0,1,0,0|1,0,0]=3 661 B9R1.101 COC(=O)[C@@H](N)C1CC1 M43448 [0,1,0,1,0,0|1,0,0]=3 662 B9R1.186 COC(=O)C1(Br)CCC1 M43401 [0,1,0,1,0,0|1,0,0]=3 663 B9R1.186 COC(=O)C1(C)CNC1 M11573 [0,1,0,1,0,0|2,0,0]=4 664 B9R1.186 COC(=O)C1(C)COC1 M41474 [0,1,0,1,0,0|2,0,0]=4 665 B9R1.186 COC(=O)C1(F)CNC1 M11572 [0,1,0,1,0,0|2,0,0]=4 666 B9R1.186 COC(=O)C1(N)CCC1 M39051 [0,1,0,1,0,0|1,0,0]=3 667 B9R1.186 COC(=O)C1(N)COC1 M7161 [0,1,0,1,0,0|2,0,0]=4 668 B9R1.186 COC(=O)[C@]1(C)CCN1 M22961 [0,1,0,1,0,0|2,0,0]=4 669 B9R1.1 CCC1CCC(=O)CC1 E39441 [0,1,0,1,0,0|0,0,0]=2 670 B9R1.1 CCC1CCC(O)CC1 E47155 [0,1,0,1,0,0|0,0,2]=4 671 B9R1.1 CCN1CCC(O)CC1 E23233 [0,1,0,1,0,0|0,0,2]=4 672 B9R1.1 CN1CCC(CN)CC1 M7514 [0,1,0,1,0,0|2,0,0]=4 673 B9R1.1 CN1CCC(CO)CC1 M0388 [0,1,0,1,0,0|2,0,0]=4 674 B9R1.1 CNC1CCC(O)CC1 M43910 [0,1,0,1,0,0|0,0,2]=4 675 B9R1.1 CNC1CCN(C)CC1 M25129 [0,1,0,1,0,0|2,0,0]=4 676 B9R1.1 CN[C@H]1CC[C@@H](O)CC1 M11757 [0,1,0,1,0,0|0,0,2]=4 677 B9R1.1 CN[C@H]1CC[C@@H](O)CC1 M46513 [0,1,0,1,0,0|0,0,2]=4 678 B9R1.1 CN[C@H]1CC[C@H](O)CC1 M11758 [0,1,0,1,0,0|0,0,2]=4 679 B9R1.1 CN[C@H]1CC[C@H](O)CC1 M26528 [0,1,0,1,0,0|0,0,2]=4 680 B9R1.1 COC1CCC(N)CC1 M43906 [0,1,0,1,0,0|1,0,1]=4 681 B9R1.1 COC1CCC(O)CC1 M43887 [0,1,0,1,0,0|0,0,2]=4 682 B9R1.1 CO[C@H]1CC[C@H](N)CC1 M43914 [0,1,0,1,0,0|1,0,1]=4 683 B9R1.1 CO[C@H]1CC[C@H](O)CC1 M43889 [0,1,0,1,0,0|0,0,2]=4 684 B9R1.1 N#CC1CCC(=O)CC1 X46386 [0,1,0,1,0,0|0,0,1]=3 685 B9R1.1 NC[C@H]1CCC(=O)NC1 A10714 [0,1,0,1,0,0|1,0,0]=3 686 B9R1.1 NC[C@H]1CC[C@@H](O)CC1 A13284 [0,1,0,1,0,0|0,0,2]=4 687 B9R1.1 NC[C@H]1CC[C@H](O)CC1 A10700 [0,1,0,1,0,0|0,0,2]=4 688 B9R1.1 NC[C@H]1CC[C@H](O)CC1 A18732 [0,1,0,1,0,0|0,0,2]=4 689 B9R1.1 N[C@H]1CC[C@@H](CO)CC1 A12151 [0,1,0,1,0,0|1,0,1]=4 690 B9R1.1 N[C@H]1CC[C@H](CO)CC1 A12152 [0,1,0,1,0,0|1,0,1]=4 691 B9R1.1 N[C@H]1CC[C@H](CO)CC1 A19999 [0,1,0,1,0,0|1,0,1]=4 692 B9R1.1 O=C1CC[C@H](CO)CN1 H38263 [0,1,0,1,0,0|1,0,0]=3 693 B9R1.1 O=C1CO[C@@H](CO)CN1 H26506 [0,1,0,1,0,0|2,0,0]=4 694 B9R1.1 O=C1CO[C@@H](CO)CN1 H41263 [0,1,0,1,0,0|2,0,0]=4 695 B9R1.1 O=C1CO[C@H](CO)CN1 H25634 [0,1,0,1,0,0|2,0,0]=4 696 B9R1.1 O=CC1CCC(=O)CC1 X43715 [0,1,0,1,0,0|0,0,1]=3 697 B9R1.79 COC(=O)CC1CNC1 M0406 [0,1,0,1,0,0|1,0,0]=3 698 B9R1.79 COC(=O)CC1CNC1 M37284 [0,1,0,1,0,0|1,0,0]=3 699 B9R1.79 COC(=O)CC1COC1 M0309 [0,1,0,1,0,0|1,0,0]=3 700 B9R1.81 COC(=O)C1CNC1C M21134 [0,1,0,1,0,0|1,0,0]=3 701 B9R1.81 COC(=O)[C@@H]1CC[C@@H]1N M10731 [0,1,0,1,0,0|1,0,0]=3 702 B9R1.89 COC1=NCCCCC1 M43840 [0,1,0,1,0,0|1,0,1]=4 703 B9R1.89 N#CC1CCCCCC1 C62451 [0,1,0,1,0,0|1,0,1]=4 704 B9R1.89 NCC1CCCCCC1 C49582 [0,1,0,1,0,0|1,0,1]=4 705 B9R1.118 CCC1(N)CCOCC1 E29635 [0,1,0,1,0,0|1,0,1]=4 706 B9R1.118 CCC1(O)CCNCC1 E1770 [0,1,0,1,0,0|0,0,2]=4 707 B9R1.118 CCC1(O)CCNCC1 E7766 [0,1,0,1,0,0|0,0,2]=4 708 B9R1.6 C[C@H](Br)C1CCCCC1 B37545 [0,1,0,1,0,0|1,0,1]=4 709 B9R1.23 CN1C[C@@H](CN)CC1=O A10326 [0,1,0,1,0,0|2,0,0]=4 710 B9R1.35 CC(=O)N1CCC(=O)C1 A38370 [0,1,0,1,0,0|1,0,1]=4 711 B9R1.35 CC(C)[C@@H]1COC(=O)N1 P26884 [0,1,0,1,0,0|2,0,0]=4 712 B9R1.35 CC(C)[C@H]1COC(=O)N1 P41504 [0,1,0,1,0,0|2,0,0]=4 713 B9R1.35 O=C1CC[C@@H](C(=O)O)C1 X15326 [0,1,0,1,0,0|1,0,1]=4 714 B9R1.35 O=C1CC[C@H](C(=O)O)C1 O7893 [0,1,0,1,0,0|1,0,1]=4 715 B9R1.35 O=C1CC[C@H](C(=O)O)C1 X15325 [0,1,0,1,0,0|1,0,1]=4 716 B9R1.40 CC1(C)CCCOC1=O D63281 [0,1,0,1,0,0|1,0,0]=3 717 B9R1.40 CC1(C)CNCCC1=O D11692 [0,1,0,1,0,0|1,0,0]=3 718 B9R1.40 CC1(C)COCCC1=O D24609 [0,1,0,1,0,0|1,0,0]=3 719 B9R1.40 CC1(C)NCCNC1=O D10774 [0,1,0,1,0,0|2,0,0]=4 720 B9R1.40 O=C1CCNCC1(F)F D11695 [0,1,0,1,0,0|2,0,0]=4 721 B9R1.106 CC1(C)C(=O)CCC1=O D43718 [0,1,0,1,0,0|1,0,1]=4 722 B9R1.106 CC1(C)C(=O)NC[C@@H]1N A20133 [0,1,0,1,0,0|2,0,0]=4 723 B9R1.106 CC1(C)C(=O)NC[C@@H]1N A20919 [0,1,0,1,0,0|2,0,0]=4 724 B9R1.106 CC1(C)C(=O)NC[C@H]1N A20868 [0,1,0,1,0,0|2,0,0]=4 725 B9R1.110 CN(C)C(=O)C1CNC1 D1324 [0,1,0,1,0,0|2,0,0]=4 726 B9R1.10 CC1(C)C=CC(=O)CC1 D47014 [0,1,0,1,0,0|0,0,2]=4 727 B9R1.10 CC1(C)CCC(=O)CC1 D23641 [0,1,0,1,0,0|0,0,0]=2 728 B9R1.10 CC1(C)CCC(N)CC1 D22258 [0,1,0,1,0,0|1,0,1]=4 729 B9R1.10 CC1(C)CCC(O)CC1 D26593 [0,1,0,1,0,0|0,0,2]=4 730 B9R1.10 CC1(C)CNC(=O)CN1 D25392 [0,1,0,1,0,0|2,0,0]=4 731 B9R1.10 CC1(C)OCC(=O)CO1 D25156 [0,1,0,1,0,0|2,0,0]=4 732 B9R1.10 CC1(O)CCC(N)CC1 A12148 [0,1,0,1,0,0|1,0,1]=4 733 B9R1.10 C[C@]1(N)CC[C@@H](O)CC1 A15689 [0,1,0,1,0,0|0,0,2]=4 734 B9R1.10 C[C@]1(N)CC[C@@H](O)CC1 A26537 [0,1,0,1,0,0|0,0,2]=4 735 B9R1.10 C[C@]1(N)CC[C@H](O)CC1 A11689 [0,1,0,1,0,0|0,0,2]=4 736 B9R1.10 C[C@]1(O)CC[C@@H](O)CC1 M29578 [0,1,0,1,0,0|0,0,2]=4 737 B9R1.10 C[C@]1(O)CC[C@H](N)CC1 A8199 [0,1,0,1,0,0|1,0,1]=4 738 B9R1.10 C[C@]1(O)CC[C@H](N)CC1 A8200 [0,1,0,1,0,0|1,0,1]=4 739 B9R1.10 NC1CCS(=O)(=O)CC1 A6164 [0,1,0,1,0,0|2,0,0]=4 740 B9R1.10 NC1CCS(=O)(=O)CC1 D11520 [0,1,0,1,0,0|2,0,0]=4 741 B9R1.10 O=C1CCC(F)(F)CC1 D5709 [0,1,0,1,0,0|1,0,0]=3 742 B9R1.10 O=C1CCC(F)(F)CN1 D15393 [0,1,0,1,0,0|2,0,0]=4 743 B9R1.10 O=C1CCS(=O)(=O)CC1 T6205 [0,1,0,1,0,0|2,0,0]=4 744 B9R1.10 O=S1(=O)CCC(O)CC1 H40395 [0,1,0,1,0,0|2,0,0]=4 745 B9R1.133 NC[C@H]1CCS(=O)(=O)C1 D13934 [0,1,0,1,0,0|2,0,0]=4 746 B9R1.138 CC1(C)COC(=O)[C@H]1O H41475 [0,1,0,1,0,0|2,0,0]=4 747 B9R1.113 COC(=O)CC1(N)CC1 M37142 [0,1,0,1,0,0|1,0,0]=3 748 B9R1.148 O=S1(=O)CCCNCC1 T6238 [0,1,0,1,0,0|2,0,0]=4 749 B9R2.39 N[C@H]1C[C@@H]2CC[C@H]1C2 B61600 [0,0,0,2,0,0|1,0,1]=4 750 B9R2.39 O=C1NC2CCC1C2 A64651 [0,0,0,2,0,0|1,0,0]=3 751 B9R2.39 O=C1OC2CCC1C2 X31814 [0,0,0,2,0,0|1,0,0]=3 752 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 X43582 [0,0,0,2,0,0|2,0,0]=4 753 B9R2.39 O[C@@H]1C[C@H]2CC[C@@H]1C2 B62162 [0,0,0,2,0,0|0,0,2]=4 754 B9R2.68 C1CC2CCC(C1)N2 A1635 [0,0,0,2,0,0|1,0,1]=4 755 B9R2.68 C1CC2CCC(C1)N2 A29908 [0,0,0,2,0,0|1,0,1]=4 756 B9R2.139 O=C1CC2(CC2)CO1 X23130 [0,0,0,2,0,0|1,0,0]=3 757 B9R2.49 C1CC2CCC1CN2 A11448 [0,0,0,2,0,0|1,0,1]=4 758 B9R2.49 C1CC2CCC1CN2 A8975 [0,0,0,2,0,0|1,0,1]=4 759 B9R2.49 C1CN2CCC1CC2 Q68615 [0,0,0,2,0,0|2,0,0]=4 760 B9R2.53 O=C1C2CNCC1C2 A20053 [0,0,0,2,0,0|1,0,0]=3 761 B9R2.123 NC1C2CCCCC12 B60253 [0,0,0,2,0,0|1,0,1]=4 762 B9R2.19 O=C1NCC2CC1N2 X13999 [0,0,0,2,0,0|2,0,0]=4 763 B9R2.21 O=C1CC2CC2CN1 A59683 [0,0,0,2,0,0|1,0,0]=3 764 B9R2.6 NC12CCCCC1C2 B60483 [0,0,0,2,0,0|1,0,1]=4 765 B9R2.109 O=C1CCCC2CC12 B13672 [0,0,0,2,0,0|0,0,0]=2 766 B9R2.109 O=C1CCCC2OC12 X43306 [0,0,0,2,0,0|1,0,0]=3 767 B9R2.140 N[C@H]1CCC12CCC2 S59785 [0,0,0,2,0,0|1,0,1]=4 768 B9R2.173 C1CCC2(C1)CCN2 A14687 [0,0,0,2,0,0|1,0,1]=4