0 B5R0.3 BrCC(Br)CBr 07260 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.3 CCN(C)CC 22533 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.3 NC(CO)CO 31958 [0,0,0,0,0,0|1,1,0]=2 3 B5R0.3 NCC(O)CO 31959 [0,0,0,0,0,0|1,1,0]=2 4 B5R0.3 O=CC(O)CO 20937 [0,0,0,0,0,0|0,2,1]=3 5 B5R0.3 O=C[C@H](O)CO 21212 [0,0,0,0,0,0|0,2,1]=3 6 B5R0.3 OC(CCl)CCl 26763 [0,0,0,0,0,0|2,1,0]=3 7 B5R0.3 OCC(O)CO 00599 [0,0,0,0,0,0|0,2,0]=2 8 B5R0.3 OCC(O)CO 30144 [0,0,0,0,0,0|0,2,0]=2 9 B5R0.3 OCC(O)CS 00691 [0,0,0,0,0,0|0,1,0]=1 10 B4R0.1 C#CC(C)N 18527 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 C=C(C)CN 22406 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 CC(C)NN 31308 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 CC(C)NO 31263 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CC(O)CO 02837 [1,0,0,0,0,0|0,1,0]=2 15 B4R0.1 CC(O)CO 30099 [1,0,0,0,0,0|0,1,0]=2 16 B4R0.1 CCC(=O)O 01518 [1,0,0,0,0,0|1,1,1]=4 17 B4R0.1 CCC(=O)O 30086 [1,0,0,0,0,0|1,1,1]=4 18 B4R0.1 C[C@@H](N)CO 03170 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 C[C@@H](O)CN 16633 [1,0,0,0,0,0|1,1,0]=3 20 B4R0.1 C[C@H](N)CO 03169 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 C[C@H](O)CN 16632 [1,0,0,0,0,0|1,1,0]=3 22 B4R0.1 NC(=O)CO 22515 [1,0,0,0,0,0|1,1,1]=4 23 B4R0.1 NCC(=O)O 00163 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.1 NCC(=O)O 00164 [1,0,0,0,0,0|1,1,1]=4 25 B4R0.1 NCC(=O)O 32005 [1,0,0,0,0,0|1,1,1]=4 26 B4R0.1 O=C(O)CBr 26843 [1,0,0,0,0,0|1,1,1]=4 27 B4R0.1 O=C(O)CCl 32016 [1,0,0,0,0,0|1,1,1]=4 28 B4R0.1 O=C(O)CS 01637 [1,0,0,0,0,0|0,1,1]=3 29 B4R0.1 O=C([O-])CS 00276 [1,0,0,0,0,0|0,1,2]=4 30 B4R0.2 C#CCCC 27222 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 C#CCCN 19301 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 C#CCCO 24463 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.2 C=CCCBr 24439 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 CC#CCO 26851 [1,0,0,0,0,0|1,0,2]=4 35 B4R0.2 CCCCBr 24440 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.2 CCNCC 14089 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.2 CNCCCl 22455 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.2 COCCBr 26740 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.2 ClCCCBr 24449 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 N#CCCO 00795 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 NCCCBr 15159 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 NCCCN 24749 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.2 NCCCO 15138 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.2 OCCCBr 24461 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.2 OCCCO 24462 [1,0,0,0,0,0|0,1,0]=2 46 B6R0.1 CCC[C@@H](N)CO 16570 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 CCC[C@H](N)CO 16550 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 CC(C)[C@@H](N)CO 05378 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 CC(C)[C@H](N)CO 03236 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.3 CC(C)[C@H](N)CO 21447 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.3 CC(CN)C(=O)O 21653 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 CC[C@@H](N)C(=O)O 00806 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CC[C@H](N)C(=O)O 01432 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 CC[C@H](O)C(=O)O 21126 [0,1,0,0,0,0|1,1,1]=4 55 B6R0.3 COC(C)C(C)O 14429 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.3 C[C@@H](O)[C@@H](N)CO 05647 [0,1,0,0,0,0|1,1,0]=3 57 B6R0.3 C[C@@H](O)[C@H](N)CO 06286 [0,1,0,0,0,0|1,1,0]=3 58 B6R0.3 C[C@H](O)[C@@H](N)CO 12030 [0,1,0,0,0,0|1,1,0]=3 59 B6R0.3 C[C@H](O)[C@H](N)CO 06282 [0,1,0,0,0,0|1,1,0]=3 60 B6R0.3 NC(=O)[C@@H](N)CO 09121 [0,1,0,0,0,0|1,1,1]=4 61 B6R0.3 NC(CCl)C(=O)O 06231 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 NC(CF)C(=O)O 07044 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 NC(CO)C(=O)O 00556 [0,1,0,0,0,0|1,1,1]=4 64 B6R0.3 NC(CS)C(=O)O 21500 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.3 NC(CS)C(=O)O 21624 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.3 NC(CS)C(=O)O 21654 [0,1,0,0,0,0|1,0,1]=3 67 B6R0.3 NCC(N)C(=O)O 21559 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 NCC(O)C(=O)O 07068 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.3 NC[C@@H](N)C(=O)O 05645 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.3 NC[C@H](N)C(=O)O 01314 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.3 N[C@@H](CCl)C(=O)O 06226 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.3 N[C@@H](CCl)C(=O)O 06227 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.3 N[C@@H](CO)C(=O)O 00279 [0,1,0,0,0,0|1,1,1]=4 74 B6R0.3 N[C@@H](CS)C(=O)O 00085 [0,1,0,0,0,0|1,0,1]=3 75 B6R0.3 N[C@@H](CS)C(=O)O 00087 [0,1,0,0,0,0|1,0,1]=3 76 B6R0.3 N[C@@H](CS)C(=O)O 00437 [0,1,0,0,0,0|1,0,1]=3 77 B6R0.3 N[C@@H](CS)C(=O)O 24758 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.3 N[C@@H](CS)C(=O)O 31108 [0,1,0,0,0,0|1,0,1]=3 79 B6R0.3 N[C@H](CCl)C(=O)O 06229 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 N[C@H](CO)C(=O)O 00262 [0,1,0,0,0,0|1,1,1]=4 81 B6R0.3 N[C@H](CS)C(=O)O 00086 [0,1,0,0,0,0|1,0,1]=3 82 B6R0.3 N[C@H](CS)C(=O)O 21754 [0,1,0,0,0,0|1,0,1]=3 83 B6R0.8 CC(C)(CO)CO 26920 [0,1,0,0,0,0|1,1,0]=3 84 B6R0.8 CC(N)(CO)CO 00460 [0,1,0,0,0,0|1,1,0]=3 85 B6R1.2 BrC1CCCC1 14052 [0,0,0,1,0,0|3,0,0]=4 86 B6R1.2 ClC1CCCC1 26772 [0,0,0,1,0,0|3,0,0]=4 87 B6R1.2 F[C@@H]1CCNC1 16524 [0,0,0,1,0,0|3,0,0]=4 88 B6R1.2 F[C@H]1CCNC1 16630 [0,0,0,1,0,0|3,0,0]=4 89 B6R1.2 NC1CCOC1 18225 [0,0,0,1,0,0|2,0,0]=3 90 B6R1.2 O=C1CCSC1 29785 [0,0,0,1,0,0|1,1,1]=4 91 B6R1.2 O[C@@H]1CCNC1 16552 [0,0,0,1,0,0|2,1,0]=4 92 B6R1.2 O[C@@H]1CCNC1 28168 [0,0,0,1,0,0|2,1,0]=4 93 B6R1.2 O[C@H]1CCNC1 16510 [0,0,0,1,0,0|2,1,0]=4 94 B6R1.6 OCC1COC1 31941 [0,0,0,1,0,0|1,1,0]=3 95 B3R0.1 CCON 27342 [2,0,0,0,0,0|2,0,0]=4 96 B3R0.1 NCCBr 14308 [2,0,0,0,0,0|2,0,0]=4 97 B3R0.1 NCCCl 24573 [2,0,0,0,0,0|2,0,0]=4 98 B3R0.1 NCCCl 29860 [2,0,0,0,0,0|2,0,0]=4 99 B3R0.1 NCCO 01169 [2,0,0,0,0,0|1,0,0]=3 100 B3R0.1 NCCO 01731 [2,0,0,0,0,0|1,0,0]=3 101 B3R0.1 NCCO 30090 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.1 NCCS 02839 [2,0,0,0,0,0|1,0,0]=3 103 B3R0.1 NCCS 21200 [2,0,0,0,0,0|1,0,0]=3 104 B3R0.1 OCCO 02069 [2,0,0,0,0,0|0,1,0]=3 105 B3R0.2 C=[N+](C)C 31541 [2,0,0,0,0,0|2,0,0]=4 106 B3R0.2 CC(=O)O 00594 [2,0,0,0,0,0|0,1,1]=4 107 B3R0.2 CC(=O)O 02028 [2,0,0,0,0,0|0,1,1]=4 108 B3R0.2 CC(=O)O 21997 [2,0,0,0,0,0|0,1,1]=4 109 B3R0.2 CC(=O)O 30173 [2,0,0,0,0,0|0,1,1]=4 110 B3R0.2 CC(C)=O 02889 [2,0,0,0,0,0|0,1,1]=4 111 B3R0.2 CC(C)=O 30101 [2,0,0,0,0,0|0,1,1]=4 112 B3R0.2 CC(C)I 00790 [2,0,0,0,0,0|1,0,0]=3 113 B3R0.2 CN(C)C 30724 [2,0,0,0,0,0|2,0,0]=4 114 B3R0.2 CS(C)=O 00635 [2,0,0,0,0,0|1,1,0]=4 115 B3R0.2 CS(C)=O 30145 [2,0,0,0,0,0|1,1,0]=4 116 B5R0.1 CC(=O)NCO 02319 [1,1,0,0,0,0|0,1,1]=4 117 B5R0.4 CC(C)(C)NO 31262 [1,1,0,0,0,0|2,0,0]=4 118 B5R0.4 CC(C)(N)CO 00681 [1,1,0,0,0,0|1,0,0]=3 119 B5R0.4 CC(C)(N)CO 01156 [1,1,0,0,0,0|1,0,0]=3 120 B5R0.4 OCC(F)(F)F 04832 [1,1,0,0,0,0|2,0,0]=4 121 B5R0.5 CC(=O)C(C)O 02002 [1,1,0,0,0,0|0,1,1]=4 122 B5R0.5 CC(Br)C(=O)O 24474 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.5 CC(C)B(O)O 28500 [1,1,0,0,0,0|2,0,0]=4 124 B5R0.5 CC(N)C(=O)O 00017 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.5 CC(O)C(=O)O 32027 [1,1,0,0,0,0|0,1,1]=4 126 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.5 C[C@@H](N)C(=O)O 00016 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.5 C[C@@H](N)C(=O)O 00221 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.5 C[C@@H](O)C(=O)O 08023 [1,1,0,0,0,0|0,1,1]=4 130 B5R0.5 C[C@H](Cl)C(=O)O 09905 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.5 C[C@H](N)C(=O)O 00019 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.5 C[C@H](N)C(=O)O 26711 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.5 C[C@H](N)C(=O)O 26712 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.5 C[C@H](O)C(=O)O 21919 [1,1,0,0,0,0|0,1,1]=4 135 B5R0.2 BrCCCCBr 07234 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.2 C#CCCCC 27224 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.2 C#CCCCCl 26766 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.2 C#CCCCO 26853 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.2 C=CCCCN 20850 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.2 CCC#CCO 27593 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.2 COCCCCl 17320 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.2 COCCOC 03668 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.2 CSCCCO 29789 [1,1,0,0,0,0|0,0,0]=2 144 B5R0.2 N#CCCCBr 01488 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.2 NCCCCN 21982 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.2 NCCCCN 21983 [1,1,0,0,0,0|2,0,0]=4 147 B5R0.2 NCCCCO 14276 [1,1,0,0,0,0|1,0,0]=3 148 B7R0.2 CC(C)C[C@@H](N)CO 03195 [0,2,0,0,0,0|2,0,0]=4 149 B7R0.2 CC(C)C[C@H](N)CO 03194 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.2 NCC(O)CC(=O)O 12034 [0,2,0,0,0,0|1,1,0]=4 151 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,2,0,0,0,0|1,1,0]=4 152 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,2,0,0,0,0|1,1,0]=4 153 B7R0.3 CCCC[C@@H](N)CO 16568 [0,2,0,0,0,0|2,0,0]=4 154 B7R0.3 CCCC[C@H](N)CO 16569 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.3 CSCCC(N)CO 12387 [0,2,0,0,0,0|1,0,0]=3 156 B7R0.3 CSCC[C@@H](N)CO 03205 [0,2,0,0,0,0|1,0,0]=3 157 B7R0.3 CSCC[C@H](N)CO 03204 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.10 CC[C@H](C)[C@H](N)CO 03191 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.10 CC[C@H](C)[C@H](N)CO 16620 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.10 COC(=O)[C@@H](N)CS 12007 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.10 O=C[C@H](O)[C@H](O)CO 21235 [0,2,0,0,0,0|0,2,0]=4 163 B7R0.10 OC[C@H](O)[C@@H](O)CO 32389 [0,2,0,0,0,0|0,2,0]=4 164 B7R0.10 OC[C@H](O)[C@H](O)CO 21967 [0,2,0,0,0,0|0,2,0]=4 165 B7R0.10 O[C@@H](CS)[C@@H](O)CS 21690 [0,2,0,0,0,0|0,1,0]=3 166 B7R0.10 O[C@H](CS)[C@@H](O)CS 00125 [0,2,0,0,0,0|0,1,0]=3 167 B7R0.10 O[C@H](CS)[C@H](O)CS 00127 [0,2,0,0,0,0|0,1,0]=3 168 B7R0.14 CC(C)(C)[C@H](N)CO 29773 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.18 NC(CO)(CO)CO 00298 [0,2,0,0,0,0|0,2,0]=4 170 B7R0.18 NC(CO)(CO)CO 00299 [0,2,0,0,0,0|0,2,0]=4 171 B7R0.18 NC(CO)(CO)CO 00301 [0,2,0,0,0,0|0,2,0]=4 172 B7R0.18 NC(CO)(CO)CO 00679 [0,2,0,0,0,0|0,2,0]=4 173 B7R0.18 NC(CO)(CO)CO 01197 [0,2,0,0,0,0|0,2,0]=4 174 B7R0.18 NC(CO)(CO)CO 01198 [0,2,0,0,0,0|0,2,0]=4 175 B7R0.18 NC(CO)(CO)CO 01202 [0,2,0,0,0,0|0,2,0]=4 176 B7R0.18 NC(CO)(CO)CO 01300 [0,2,0,0,0,0|0,2,0]=4 177 B7R0.18 NC(CO)(CO)CO 30136 [0,2,0,0,0,0|0,2,0]=4 178 B5R1.2 IC1COC1 31868 [1,0,0,1,0,0|1,0,0]=3 179 B5R1.2 NC1COC1 31466 [1,0,0,1,0,0|1,0,0]=3 180 B5R1.2 O=C1COC1 31468 [1,0,0,1,0,0|0,1,1]=4 181 B5R1.2 OC1COC1 31486 [1,0,0,1,0,0|0,1,0]=3 182 B5R1.3 BrCC1CC1 07249 [1,0,0,1,0,0|2,0,0]=4 183 B5R1.3 ClCC1CO1 24484 [1,0,0,1,0,0|1,1,0]=4 184 B5R1.3 ClC[C@@H]1CO1 24603 [1,0,0,1,0,0|1,1,0]=4 185 B5R1.3 ClC[C@H]1CO1 24602 [1,0,0,1,0,0|1,1,0]=4 186 B5R1.3 OC[C@@H]1CO1 29803 [1,0,0,1,0,0|0,1,0]=3 187 B5R1.1 C1CCOC1 00761 [1,0,0,1,0,0|1,0,0]=3 188 B5R1.1 C1CCOC1 04835 [1,0,0,1,0,0|1,0,0]=3 189 B5R1.1 C1COCO1 26865 [1,0,0,1,0,0|2,0,0]=4 190 B7R1.1 OCC1CCNC1 19499 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.1 OC[C@@H]1CCCN1 03214 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.1 OC[C@H]1CCCN1 03215 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.3 BrC1CCCOC1 20114 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.3 BrC1CCOCC1 20248 [0,1,0,1,0,0|2,0,0]=4 195 B7R1.3 IC1CCOCC1 19007 [0,1,0,1,0,0|2,0,0]=4 196 B7R1.3 NC1CCCOC1 18227 [0,1,0,1,0,0|2,0,0]=4 197 B7R1.3 NC1CCCOC1 20873 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.3 NC1CCOCC1 17091 [0,1,0,1,0,0|2,0,0]=4 199 B7R1.3 NC1CCSCC1 20875 [0,1,0,1,0,0|2,0,0]=4 200 B7R1.3 OC1CCCOC1 20872 [0,1,0,1,0,0|1,1,0]=4