0 B6R0.1 CCC[C@@H](N)CO 16570 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.1 CCC[C@H](N)CO 16550 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CNCC(=O)O 01319 [1,0,0,0,0,0|2,0,1]=4 3 B5R0.1 NCCC(=O)O 00324 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 O=C(O)CCBr 24459 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.2 BrCCCCBr 07234 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.2 C#CCCCC 27224 [1,0,0,0,0,0|0,0,2]=3 7 B5R0.2 C#CCCCCl 26766 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.2 C#CCCCO 26853 [1,0,0,0,0,0|1,0,2]=4 9 B5R0.2 C=CCCCN 20850 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.2 COCCCCl 17320 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.2 COCCOC 03668 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.2 CSCCCO 29789 [1,0,0,0,0,0|2,0,1]=4 13 B5R0.2 N#CCCCBr 01488 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.2 NCCCCN 21982 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.2 NCCCCN 21983 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.2 NCCCCO 14276 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.3 NCC(O)CO 31959 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.3 O=CC(O)CO 20937 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.3 O=C[C@H](O)CO 21212 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.3 OC(CCl)CCl 26763 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.3 OCC(O)CO 00599 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.3 OCC(O)CO 30144 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.3 OCC(O)CS 00691 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.2 CC(C)C[C@@H](N)CO 03195 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.2 CC(C)C[C@H](N)CO 03194 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.2 COC(C)CC(C)O 14430 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.3 CCCC[C@@H](N)CO 16568 [0,1,0,0,0,0|2,0,1]=4 28 B7R0.3 CCCC[C@H](N)CO 16569 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.3 CSCCC(N)CO 12387 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.3 CSCC[C@@H](N)CO 03205 [0,1,0,0,0,0|2,0,1]=4 31 B7R0.3 CSCC[C@H](N)CO 03204 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.5 CCCC(=O)C(=O)[O-] 20956 [0,1,0,0,0,0|1,0,2]=4 33 B7R0.5 CCCC(N)C(=O)O 06818 [0,1,0,0,0,0|2,0,0]=3 34 B7R0.5 CCC[C@@H](N)C(=O)O 03406 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.5 CCC[C@H](N)C(=O)O 02041 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 CCC[C@H](N)C(N)=O 06143 [0,1,0,0,0,0|2,0,0]=3 37 B7R0.5 NC(CCO)C(=O)O 01898 [0,1,0,0,0,0|3,0,0]=4 38 B7R0.5 NCCC(N)C(=O)O 21652 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.5 NCCC(O)C(=O)O 23190 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [0,1,0,0,0,0|3,0,0]=4 41 B7R0.5 NCC[C@H](N)C(=O)O 05121 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.5 NCC[C@H](N)C(=O)O 14253 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.5 NCC[C@H](O)C(=O)O 30407 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.5 N[C@@H](CCO)C(=O)O 02051 [0,1,0,0,0,0|3,0,0]=4 45 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.5 N[C@H](CCO)C(=O)O 04449 [0,1,0,0,0,0|3,0,0]=4 47 B7R0.10 CC[C@H](C)[C@H](N)CO 03191 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.10 CC[C@H](C)[C@H](N)CO 16620 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.10 O=C[C@H](O)[C@H](O)CO 21235 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.10 OC[C@H](O)[C@@H](O)CO 32389 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.10 OC[C@H](O)[C@H](O)CO 21967 [0,1,0,0,0,0|2,0,1]=4 52 B7R0.10 O[C@@H](CS)[C@@H](O)CS 21690 [0,1,0,0,0,0|2,0,1]=4 53 B7R0.10 O[C@H](CS)[C@@H](O)CS 00125 [0,1,0,0,0,0|2,0,1]=4 54 B7R0.10 O[C@H](CS)[C@H](O)CS 00127 [0,1,0,0,0,0|2,0,1]=4 55 B7R1.1 OC[C@@H]1CCCN1 03214 [0,0,0,1,0,0|2,0,1]=4 56 B7R1.1 OC[C@H]1CCCN1 03215 [0,0,0,1,0,0|2,0,1]=4 57 B7R1.2 CN1CCC(O)C1 26861 [0,0,0,1,0,0|1,0,2]=4 58 B7R1.3 BrC1CCCCC1 26900 [0,0,0,1,0,0|1,0,2]=4 59 B7R1.3 BrC1CCCNC1 20113 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.3 BrC1CCCOC1 20114 [0,0,0,1,0,0|2,0,1]=4 61 B7R1.3 CC1CCCCN1 24503 [0,0,0,1,0,0|2,0,1]=4 62 B7R1.3 ClC1CCCCC1 26901 [0,0,0,1,0,0|1,0,2]=4 63 B7R1.3 ClC1CCCNC1 20123 [0,0,0,1,0,0|2,0,1]=4 64 B7R1.3 NC1CCCCC1 03599 [0,0,0,1,0,0|1,0,2]=4 65 B7R1.3 NC1CCCNC1 30331 [0,0,0,1,0,0|2,0,1]=4 66 B7R1.3 NC1CCCOC1 18227 [0,0,0,1,0,0|2,0,1]=4 67 B7R1.3 NC1CCCOC1 20873 [0,0,0,1,0,0|2,0,1]=4 68 B7R1.3 O=C1C=CCCC1 31546 [0,0,0,1,0,0|0,0,2]=3 69 B7R1.3 OC1CCCCC1 00484 [0,0,0,1,0,0|0,0,2]=3 70 B7R1.3 OC1CCCOC1 20872 [0,0,0,1,0,0|1,0,1]=3 71 B7R1.3 OC1CCNCC1 24505 [0,0,0,1,0,0|1,0,2]=4 72 B7R1.3 O[C@@H]1CCCNC1 29212 [0,0,0,1,0,0|1,0,1]=3 73 B7R1.3 O[C@H]1CCCNC1 29120 [0,0,0,1,0,0|1,0,1]=3 74 B7R1.4 CC1OCCC1=O 29783 [0,0,0,1,0,0|3,0,0]=4 75 B7R1.4 CN1CCCC1=O 00741 [0,0,0,1,0,0|3,0,0]=4 76 B7R1.4 CN1CCCC1=O 30063 [0,0,0,1,0,0|3,0,0]=4 77 B4R0.1 CC(O)CO 02837 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 CC(O)CO 30099 [2,0,0,0,0,0|1,0,1]=4 79 B4R0.1 CCC(=O)O 01518 [2,0,0,0,0,0|1,0,1]=4 80 B4R0.1 CCC(=O)O 30086 [2,0,0,0,0,0|1,0,1]=4 81 B4R0.1 C[C@@H](O)CN 16633 [2,0,0,0,0,0|1,0,1]=4 82 B4R0.1 C[C@H](O)CN 16632 [2,0,0,0,0,0|1,0,1]=4 83 B4R0.2 C#CCCC 27222 [2,0,0,0,0,0|0,0,2]=4 84 B4R0.2 C#CCCO 24463 [2,0,0,0,0,0|0,0,2]=4 85 B4R0.2 C=CCC#N 26796 [2,0,0,0,0,0|1,0,1]=4 86 B4R0.2 C=CCCBr 24439 [2,0,0,0,0,0|1,0,0]=3 87 B4R0.2 C=CCON 27343 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.2 C=CC[Pd]Cl 31490 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.2 CC#CCO 26851 [2,0,0,0,0,0|0,0,2]=4 90 B4R0.2 CCCCBr 24440 [2,0,0,0,0,0|1,0,0]=3 91 B4R0.2 CCNCC 14089 [2,0,0,0,0,0|1,0,1]=4 92 B4R0.2 CNCCCl 22455 [2,0,0,0,0,0|2,0,0]=4 93 B4R0.2 COCCBr 26740 [2,0,0,0,0,0|2,0,0]=4 94 B4R0.2 ClCCCBr 24449 [2,0,0,0,0,0|2,0,0]=4 95 B4R0.2 N#CCCO 00795 [2,0,0,0,0,0|1,0,1]=4 96 B4R0.2 NCCCBr 15159 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.2 NCCCN 24749 [2,0,0,0,0,0|2,0,0]=4 98 B4R0.2 NCCCO 15138 [2,0,0,0,0,0|1,0,0]=3 99 B4R0.2 OCCCBr 24461 [2,0,0,0,0,0|1,0,0]=3 100 B4R0.2 OCCCO 24462 [2,0,0,0,0,0|1,0,0]=3 101 B6R0.2 CC(N)CC(=O)O 21614 [1,1,0,0,0,0|1,0,1]=4 102 B6R0.2 C[C@@H](N)CC(=O)O 16636 [1,1,0,0,0,0|1,0,1]=4 103 B6R0.2 C[C@H](N)CC(=O)O 12762 [1,1,0,0,0,0|1,0,1]=4 104 B6R0.2 C[C@H](N)CC(=O)O 21056 [1,1,0,0,0,0|1,0,1]=4 105 B6R0.3 CC[C@@H](N)C(=O)O 00806 [1,1,0,0,0,0|1,0,1]=4 106 B6R0.3 CC[C@H](N)C(=O)O 01432 [1,1,0,0,0,0|1,0,1]=4 107 B6R0.3 CC[C@H](O)C(=O)O 21126 [1,1,0,0,0,0|1,0,1]=4 108 B6R0.3 COC(C)C(C)O 14429 [1,1,0,0,0,0|1,0,1]=4 109 B6R0.3 C[C@@H](O)[C@@H](N)CO 05647 [1,1,0,0,0,0|1,0,1]=4 110 B6R0.3 C[C@@H](O)[C@H](N)CO 06286 [1,1,0,0,0,0|1,0,1]=4 111 B6R0.3 C[C@H](O)[C@@H](N)CO 12030 [1,1,0,0,0,0|1,0,1]=4 112 B6R0.3 C[C@H](O)[C@H](N)CO 06282 [1,1,0,0,0,0|1,0,1]=4 113 B6R0.4 CCCNC(C)C 22381 [1,1,0,0,0,0|1,0,1]=4 114 B6R0.4 NCCCC(=O)O 04887 [1,1,0,0,0,0|1,0,1]=4 115 B6R0.4 O=C(O)CCCBr 26847 [1,1,0,0,0,0|1,0,1]=4 116 B6R0.4 O=C(O)CCCS 22299 [1,1,0,0,0,0|1,0,1]=4 117 B6R0.5 CCCP(=O)(O)O 31334 [1,1,0,0,0,0|2,0,0]=4 118 B6R0.6 CCCCCC=O 24524 [1,1,0,0,0,0|0,0,1]=3 119 B6R0.6 NCCCCCO 15142 [1,1,0,0,0,0|1,0,1]=4 120 B6R0.6 OCCCCCO 01575 [1,1,0,0,0,0|1,0,1]=4 121 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 03252 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 05844 [0,2,0,0,0,0|2,0,0]=4 123 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 05935 [0,2,0,0,0,0|2,0,0]=4 124 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 06031 [0,2,0,0,0,0|2,0,0]=4 125 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 00263 [0,2,0,0,0,0|2,0,0]=4 126 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 12377 [0,2,0,0,0,0|2,0,0]=4 127 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 06110 [0,2,0,0,0,0|2,0,0]=4 128 B8R0.23 CC(C)CC(N)C(=O)O 00369 [0,2,0,0,0,0|2,0,0]=4 129 B8R0.23 CC(C)CC(N)C(N)=O 08455 [0,2,0,0,0,0|2,0,0]=4 130 B8R0.23 CC(C)C[C@@H](N)C(=O)O 00199 [0,2,0,0,0,0|2,0,0]=4 131 B8R0.23 CC(C)C[C@@H](N)C(N)=O 03088 [0,2,0,0,0,0|2,0,0]=4 132 B8R0.23 CC(C)C[C@@H](N)C(N)=O 08444 [0,2,0,0,0,0|2,0,0]=4 133 B8R0.23 CC(C)C[C@@H](O)C(=O)O 14809 [0,2,0,0,0,0|1,0,0]=3 134 B8R0.23 CC(C)C[C@H](N)C(=O)O 00200 [0,2,0,0,0,0|2,0,0]=4 135 B8R0.23 CC(C)C[C@H](N)C(=O)O 29817 [0,2,0,0,0,0|2,0,0]=4 136 B8R0.23 CC(C)C[C@H](N)C(=O)O 33065 [0,2,0,0,0,0|2,0,0]=4 137 B8R0.23 CC(C)C[C@H](N)C(N)=O 03087 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.23 CC(C)C[C@H](N)C(N)=O 08821 [0,2,0,0,0,0|2,0,0]=4 139 B8R0.23 CC(C)C[C@H](O)C(=O)O 06277 [0,2,0,0,0,0|1,0,0]=3 140 B8R0.3 CCCC(N)C(=O)OC 06036 [0,2,0,0,0,0|1,0,1]=4 141 B8R0.3 CCC[C@H](N)C(=O)OC 06144 [0,2,0,0,0,0|1,0,1]=4 142 B8R0.3 O=CC[C@H](O)[C@H](O)CO 00613 [0,2,0,0,0,0|1,0,1]=4 143 B8R0.3 O=CC[C@H](O)[C@H](O)CO 30779 [0,2,0,0,0,0|1,0,1]=4 144 B8R0.6 C#CC(O)CCCCC 26915 [0,2,0,0,0,0|0,0,2]=4 145 B8R0.6 C=CC(O)CCCCC 31191 [0,2,0,0,0,0|0,0,0]=2 146 B8R0.8 CCCCC(N)C(=O)O 02004 [0,2,0,0,0,0|2,0,0]=4 147 B8R0.8 CCCCC(N)C(N)=O 12366 [0,2,0,0,0,0|2,0,0]=4 148 B8R0.8 CCCC[C@@H](N)C(=O)O 03404 [0,2,0,0,0,0|2,0,0]=4 149 B8R0.8 CCCC[C@H](N)C(=O)O 00353 [0,2,0,0,0,0|2,0,0]=4 150 B8R0.8 CCCC[C@H](N)C(N)=O 16305 [0,2,0,0,0,0|2,0,0]=4 151 B8R0.8 CSCCC(N)C(=O)O 01316 [0,2,0,0,0,0|2,0,0]=4 152 B8R0.8 CSCC[C@@H](N)C(=O)O 00740 [0,2,0,0,0,0|2,0,0]=4 153 B8R0.8 CSCC[C@@H](N)C(=O)[O-] 24268 [0,2,0,0,0,0|2,0,0]=4 154 B8R0.8 CSCC[C@H](N)C(N)=O 03109 [0,2,0,0,0,0|2,0,0]=4 155 B8R0.8 C[Se]CC[C@H](N)C(=O)O 00662 [0,2,0,0,0,0|2,0,0]=4 156 B8R0.8 NCCC[C@@H](N)C(=O)O 00237 [0,2,0,0,0,0|2,0,0]=4 157 B8R0.8 NCCC[C@H](N)C(=O)O 00236 [0,2,0,0,0,0|2,0,0]=4 158 B8R0.9 CC(C)NC[C@@H](O)CO 10446 [0,2,0,0,0,0|1,0,1]=4 159 B8R0.9 CC(C)NC[C@H](O)CO 10449 [0,2,0,0,0,0|1,0,1]=4 160 B8R0.15 CCC[C@H](NC)C(=O)O 09615 [0,2,0,0,0,0|1,0,1]=4 161 B6R1.2 BrC1CCCC1 14052 [1,0,0,1,0,0|1,0,1]=4 162 B6R1.2 ClC1CCCC1 26772 [1,0,0,1,0,0|1,0,1]=4 163 B6R1.2 O[C@@H]1CCNC1 16552 [1,0,0,1,0,0|1,0,1]=4 164 B6R1.2 O[C@@H]1CCNC1 28168 [1,0,0,1,0,0|1,0,1]=4 165 B6R1.2 O[C@H]1CCNC1 16510 [1,0,0,1,0,0|1,0,1]=4 166 B6R1.1 C1=CCCCC1 27684 [1,0,0,1,0,0|0,0,0]=2 167 B6R1.1 C1=COCCC1 12988 [1,0,0,1,0,0|1,0,0]=3 168 B6R1.1 C1CCNCC1 02351 [1,0,0,1,0,0|1,0,1]=4 169 B6R1.6 NNC1CCC1 18184 [1,0,0,1,0,0|2,0,0]=4 170 B8R1.4 CC1=CC(=O)CCC1 26783 [0,1,0,1,0,0|0,0,2]=4 171 B8R1.4 NC1CCCC(O)C1 18017 [0,1,0,1,0,0|0,0,2]=4 172 B8R1.2 NCC1CCCCO1 19333 [0,1,0,1,0,0|1,0,1]=4 173 B8R1.2 NCC1CCCOC1 17780 [0,1,0,1,0,0|1,0,1]=4 174 B8R1.2 NCC1COCCO1 17221 [0,1,0,1,0,0|1,0,1]=4 175 B8R1.2 NOC1CCCCO1 31337 [0,1,0,1,0,0|1,0,1]=4 176 B8R1.2 O=CC1CCCCC1 24451 [0,1,0,1,0,0|2,0,0]=4 177 B8R1.2 O=CC1CCCOC1 18226 [0,1,0,1,0,0|1,0,0]=3 178 B8R1.2 O=CC1CCOCC1 17391 [0,1,0,1,0,0|2,0,0]=4 179 B8R1.2 OCC1CCC=CO1 12987 [0,1,0,1,0,0|1,0,1]=4 180 B8R1.3 CN1CCC(O)CC1 28333 [0,1,0,1,0,0|0,0,2]=4 181 B8R1.3 N[C@H]1CC[C@H](O)CC1 17269 [0,1,0,1,0,0|0,0,2]=4 182 B8R1.22 OC1CCCNCC1 19288 [0,1,0,1,0,0|0,0,2]=4 183 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 32193 [0,1,0,1,0,0|2,0,0]=4 184 B8R1.7 NC(=O)C1CCCN1 08464 [0,1,0,1,0,0|2,0,0]=4 185 B8R1.7 NC(=O)[C@@H]1CCCN1 01859 [0,1,0,1,0,0|2,0,0]=4 186 B8R1.7 NC(=O)[C@@H]1CCCN1 06198 [0,1,0,1,0,0|2,0,0]=4 187 B8R1.7 NC(=O)[C@H]1CCCN1 04445 [0,1,0,1,0,0|2,0,0]=4 188 B8R1.7 NC(=O)[C@H]1CCCN1 05999 [0,1,0,1,0,0|2,0,0]=4 189 B8R1.7 O=C(O)C1CCCN1 01318 [0,1,0,1,0,0|2,0,0]=4 190 B8R1.7 O=C(O)[C@@H]1CCCN1 00256 [0,1,0,1,0,0|2,0,0]=4 191 B8R1.7 O=C(O)[C@@H]1CCCO1 30721 [0,1,0,1,0,0|1,0,0]=3 192 B8R1.7 O=C(O)[C@H]1CCCN1 00355 [0,1,0,1,0,0|2,0,0]=4 193 B8R1.7 O=C(O)[C@H]1CCCO1 30720 [0,1,0,1,0,0|1,0,0]=3 194 B8R1.54 N[C@@H](C(=O)O)C1CC1 16797 [0,1,0,1,0,0|2,0,0]=4 195 B8R1.54 N[C@H](C(=O)O)C1CC1 16798 [0,1,0,1,0,0|2,0,0]=4 196 B8R1.78 NC1(C(=O)O)CCC1 17049 [0,1,0,1,0,0|2,0,0]=4 197 B8R1.8 CCCC1=NC=CN1 27740 [0,1,0,1,0,0|1,0,1]=4 198 B8R1.8 CCCN1C=CN=C1 27748 [0,1,0,1,0,0|2,0,0]=4 199 B8R1.8 CNCC1=NOC=C1 19427 [0,1,0,1,0,0|1,0,1]=4 200 B8R1.11 C=CN1CCCC1=O 26863 [0,1,0,1,0,0|0,0,2]=4 201 B8R1.72 CC1(O)CCCNC1 26715 [0,1,0,1,0,0|1,0,1]=4