0 B5R0.3 C#CC(O)CC 26391 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 C=CC(=O)CO 32353 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.3 C=C[C@H](O)CO 19971 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.3 CCC(N)CO 14779 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.3 CCP(Cl)CC 6480 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.3 CC[C@@H](O)CO 14093 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.3 CC[C@H](C)C#N 32183 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 CC[C@H](C)CN 16256 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 CC[C@H](O)CO 14096 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.3 CO[C@@H](C)CN 17733 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.3 CO[C@@H](C)CN 17747 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.3 CO[C@@H](C)CO 26646 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.3 CO[C@H](C)CN 17734 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.3 CO[C@H](C)CN 17748 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.3 NC(CO)CO 11931 [0,0,0,0,0,0|1,0,0]=1 15 B5R0.3 NC[C@@H](O)CO 5711 [0,0,0,0,0,0|1,0,0]=1 16 B5R0.3 NC[C@H](O)CCl 34211 [0,0,0,0,0,0|2,0,0]=2 17 B5R0.3 NC[C@H](O)CO 5712 [0,0,0,0,0,0|1,0,0]=1 18 B5R0.3 O=C(CO)CO 4053 [0,0,0,0,0,0|0,0,2]=2 19 B5R0.3 O=CC(O)CO 13962 [0,0,0,0,0,0|0,0,2]=2 20 B5R0.3 O=C[C@@H](O)CO 6339 [0,0,0,0,0,0|0,0,2]=2 21 B5R0.3 O=C[C@@H](O)CO 6340 [0,0,0,0,0,0|0,0,2]=2 22 B5R0.3 O=C[C@H](O)CO 6338 [0,0,0,0,0,0|0,0,2]=2 23 B5R0.3 OC(CCl)CCl 5871 [0,0,0,0,0,0|2,0,0]=2 24 B5R0.3 OCC(O)CCl 21311 [0,0,0,0,0,0|1,0,0]=1 25 B5R0.3 OCC(O)CO 16092 [0,0,0,0,0,0|0,0,0]=0 26 B5R0.3 OC[C@@H](O)CCl 5741 [0,0,0,0,0,0|1,0,0]=1 27 B5R0.3 OC[C@H](O)CCl 5740 [0,0,0,0,0,0|1,0,0]=1 28 B4R0.1 C#C[C@@H](C)O 20211 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 CC(C)NN 26972 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|1,0,0]=2 38 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|1,0,0]=2 41 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|1,0,0]=2 44 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|1,0,0]=2 46 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|1,0,0]=2 47 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|1,0,0]=2 48 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|1,0,0]=2 49 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|1,0,0]=2 50 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|0,0,0]=1 51 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|1,0,0]=2 52 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,0]=3 53 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|1,0,0]=2 54 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|1,0,0]=2 55 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|1,0,0]=2 56 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|1,0,0]=2 57 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|0,0,0]=1 58 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|2,0,1]=4 59 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|1,0,2]=4 60 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|1,0,2]=4 61 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.1 PCC(Cl)Cl 6479 [1,0,0,0,0,0|3,0,0]=4 63 B4R0.1 [C-]#[N+]C(C)C 29396 [1,0,0,0,0,0|3,0,0]=4 64 B4R0.2 C#CCCO 13071 [1,0,0,0,0,0|1,0,1]=3 65 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|2,0,1]=4 67 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|1,0,1]=3 68 B4R0.2 CC#CCO 13061 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|2,0,0]=3 70 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|2,0,0]=3 71 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|3,0,0]=4 72 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|3,0,0]=4 73 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|3,0,0]=4 74 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|3,0,0]=4 75 B4R0.2 CNCCCl 35179 [1,0,0,0,0,0|3,0,0]=4 76 B4R0.2 CNCCN 4020 [1,0,0,0,0,0|3,0,0]=4 77 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|3,0,0]=4 78 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|3,0,0]=4 79 B4R0.2 COCCO 35138 [1,0,0,0,0,0|2,0,0]=3 80 B4R0.2 CSCCCl 35891 [1,0,0,0,0,0|3,0,0]=4 81 B4R0.2 CSCCN 19131 [1,0,0,0,0,0|3,0,0]=4 82 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|2,0,0]=3 83 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|1,0,2]=4 84 B4R0.2 ICCCI 3858 [1,0,0,0,0,0|2,0,0]=3 85 B4R0.2 N#CCCBr 25994 [1,0,0,0,0,0|2,0,1]=4 86 B4R0.2 N#CCCN 19134 [1,0,0,0,0,0|2,0,1]=4 87 B4R0.2 N#CCCO 22156 [1,0,0,0,0,0|1,0,1]=3 88 B4R0.2 NCCCBr 18801 [1,0,0,0,0,0|2,0,0]=3 89 B4R0.2 NCCCN 10839 [1,0,0,0,0,0|2,0,0]=3 90 B4R0.2 NNCCO 45109 [1,0,0,0,0,0|2,0,0]=3 91 B6R0.1 CCC(C)CCO 35939 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.1 COC(C)CCO 35942 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.1 C[C@H](CO)CCO 30370 [0,1,0,0,0,0|1,0,0]=2 94 B6R0.1 N#CC[C@@H](O)CCl 6274 [0,1,0,0,0,0|2,0,0]=3 95 B6R0.1 N#CC[C@H](O)CCl 5929 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.1 OCC[C@@H](O)CO 29018 [0,1,0,0,0,0|0,0,0]=1 97 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.3 CC(CN)C(=O)O 21922 [0,1,0,0,0,0|2,0,1]=4 100 B6R0.3 CC(CN)C(=O)O 30383 [0,1,0,0,0,0|2,0,1]=4 101 B6R0.3 CCC(Br)C(=O)O 14564 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.3 CCC(C)B(O)O 29484 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 CCC(N)C(=O)O 27168 [0,1,0,0,0,0|2,0,1]=4 104 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,1,0,0,0,0|2,0,1]=4 106 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,1,0,0,0,0|2,0,1]=4 109 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|2,0,1]=4 110 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|2,0,1]=4 111 B6R0.3 CC[C@H](N)B(O)O 33648 [0,1,0,0,0,0|3,0,0]=4 112 B6R0.3 CC[C@H](N)B(O)O 33649 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,1,0,0,0,0|1,0,1]=3 116 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,0,0,0,0|1,0,1]=3 117 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,1,0,0,0,0|1,0,2]=4 118 B6R0.3 NC(CO)C(=O)O 11003 [0,1,0,0,0,0|1,0,1]=3 119 B6R0.3 NC(CS)C(=O)O 12372 [0,1,0,0,0,0|1,1,1]=4 120 B6R0.3 NCC(N)C(=O)O 13822 [0,1,0,0,0,0|2,0,1]=4 121 B6R0.3 NCC(O)C(=O)O 23947 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,1,0,0,0,0|2,0,1]=4 123 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,1,0,0,0,0|2,0,1]=4 124 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,1,0,0,0,0|2,0,1]=4 125 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,1,0,0,0,0|1,0,1]=3 126 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,0,0,0,0|1,0,1]=3 127 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,1,0,0,0,0|1,1,1]=4 128 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,1,0,0,0,0|1,1,1]=4 129 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,1,0,0,0,0|1,1,1]=4 130 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,0,0,0,0|1,0,1]=3 131 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,1,0,0,0,0|1,1,1]=4 132 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,1,0,0,0,0|1,1,1]=4 133 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,1,0,0,0,0|1,1,1]=4 134 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,1,0,0,0,0|1,1,1]=4 135 B6R0.8 CC(C)(CO)CO 22258 [0,1,0,0,0,0|1,0,0]=2 136 B6R0.8 CNC(C)(C)CO 35872 [0,1,0,0,0,0|3,0,0]=4 137 B6R0.9 COC(CBr)OC 31980 [0,1,0,0,0,0|3,0,0]=4 138 B6R0.9 COC(CCl)OC 31982 [0,1,0,0,0,0|3,0,0]=4 139 B6R0.9 COC(CN)OC 31983 [0,1,0,0,0,0|3,0,0]=4 140 B6R0.9 COC(CO)OC 35929 [0,1,0,0,0,0|2,0,0]=3 141 B6R1.2 BrC1CCOC1 26260 [0,0,0,1,0,0|2,0,0]=3 142 B6R1.2 CC1CCNC1 19859 [0,0,0,1,0,0|3,0,0]=4 143 B6R1.2 F[C@H]1CCNC1 35776 [0,0,0,1,0,0|3,0,0]=4 144 B6R1.2 NC1CCNC1 20096 [0,0,0,1,0,0|3,0,0]=4 145 B6R1.2 NC1CCNC1 30371 [0,0,0,1,0,0|3,0,0]=4 146 B6R1.2 NC1CCNC1 9196 [0,0,0,1,0,0|3,0,0]=4 147 B6R1.2 NC1CCOC1 20203 [0,0,0,1,0,0|2,0,0]=3 148 B6R1.2 NC1CCOC1 24733 [0,0,0,1,0,0|2,0,0]=3 149 B6R1.2 N[C@@H]1CCNC1 5728 [0,0,0,1,0,0|3,0,0]=4 150 B6R1.2 N[C@@H]1CCNC1 5730 [0,0,0,1,0,0|3,0,0]=4 151 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,1,0,0|2,0,0]=3 152 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,1,0,0|2,0,0]=3 153 B6R1.2 N[C@H]1CCNC1 11156 [0,0,0,1,0,0|3,0,0]=4 154 B6R1.2 N[C@H]1CCNC1 5729 [0,0,0,1,0,0|3,0,0]=4 155 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,1,0,0|2,0,0]=3 156 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|1,0,2]=4 157 B6R1.2 OC1CC=CC1 29044 [0,0,0,1,0,0|2,0,0]=3 158 B6R1.2 OC1CCCC1 20387 [0,0,0,1,0,0|2,0,0]=3 159 B6R1.2 OC1CCNC1 11118 [0,0,0,1,0,0|2,0,0]=3 160 B6R1.2 OC1CCNC1 17435 [0,0,0,1,0,0|2,0,0]=3 161 B6R1.2 O[C@@H]1CCNC1 7469 [0,0,0,1,0,0|2,0,0]=3 162 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,1,0,0|1,0,0]=2 163 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,1,0,0|1,0,0]=2 164 B6R1.2 O[C@H]1CCNC1 14064 [0,0,0,1,0,0|2,0,0]=3 165 B6R1.2 O[C@H]1CCNC1 15695 [0,0,0,1,0,0|2,0,0]=3 166 B6R1.2 O[C@H]1CCNC1 8981 [0,0,0,1,0,0|2,0,0]=3 167 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,1,0,0|1,0,0]=2 168 B6R1.6 BrCC1CCC1 23272 [0,0,0,1,0,0|3,0,0]=4 169 B6R1.6 NCC1CCC1 21304 [0,0,0,1,0,0|3,0,0]=4 170 B6R1.6 NCC1COC1 23208 [0,0,0,1,0,0|2,0,0]=3 171 B6R1.6 OCC1CCC1 23465 [0,0,0,1,0,0|2,0,0]=3 172 B6R1.6 OCC1CNC1 19094 [0,0,0,1,0,0|2,0,0]=3 173 B6R1.6 OCC1COC1 29376 [0,0,0,1,0,0|1,0,0]=2 174 B6R1.7 NC1(CO)CC1 24736 [0,0,0,1,0,0|2,0,0]=3 175 B6R1.7 NC1(CO)CC1 25828 [0,0,0,1,0,0|2,0,0]=3 176 B6R1.7 NCC1(O)CC1 23773 [0,0,0,1,0,0|2,0,0]=3 177 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,0]=3 178 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,0]=3 179 B3R0.1 CCNC 10275 [2,0,0,0,0,0|2,0,0]=4 180 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 181 B3R0.1 CCON 35706 [2,0,0,0,0,0|2,0,0]=4 182 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 183 B3R0.1 COCBr 23167 [2,0,0,0,0,0|2,0,0]=4 184 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 185 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 186 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,0]=3 187 B3R0.1 SCCS 12844 [2,0,0,0,0,0|0,2,0]=4 188 B3R0.2 CB(O)O 6018 [2,0,0,0,0,0|1,0,0]=3 189 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|0,0,2]=4 190 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,0]=3 191 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,0]=3 192 B3R0.2 CC(F)F 21302 [2,0,0,0,0,0|2,0,0]=4 193 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|0,1,1]=4 194 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|2,0,0]=4 195 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|2,0,0]=4 196 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,1]=4 197 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,1]=4 198 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|2,0,0]=4 199 B3R0.2 OB(O)O 10918 [2,0,0,0,0,0|1,0,0]=3 200 B5R0.1 C#CCC(C)O 26123 [1,1,0,0,0,0|1,0,0]=3 201 B5R0.1 C=CCB(O)O 24067 [1,1,0,0,0,0|2,0,0]=4 202 B5R0.1 CC(=O)NCO 11062 [1,1,0,0,0,0|0,0,2]=4 203 B5R0.1 CC(Br)CCBr 3866 [1,1,0,0,0,0|2,0,0]=4 204 B5R0.1 CC(C)CCI 3950 [1,1,0,0,0,0|2,0,0]=4 205 B5R0.1 CC(C)CNN 18739 [1,1,0,0,0,0|2,0,0]=4 206 B5R0.1 CC(N)CCO 29198 [1,1,0,0,0,0|1,0,0]=3 207 B5R0.1 CCCB(O)O 6019 [1,1,0,0,0,0|2,0,0]=4 208 B5R0.1 CCCC(C)N 26317 [1,1,0,0,0,0|2,0,0]=4 209 B5R0.1 CCC[C@@H](C)O 6721 [1,1,0,0,0,0|1,0,0]=3 210 B5R0.1 CCC[C@H](C)O 6719 [1,1,0,0,0,0|1,0,0]=3 211 B5R0.1 CCNC(C)C 10283 [1,1,0,0,0,0|2,0,0]=4 212 B5R0.1 COCC(C)O 1904 [1,1,0,0,0,0|0,0,0]=2 213 B5R0.1 COC[C@@H](C)O 6714 [1,1,0,0,0,0|0,0,0]=2 214 B5R0.1 COC[C@H](C)O 6715 [1,1,0,0,0,0|0,0,0]=2 215 B5R0.1 C[C@@H](O)CCO 6724 [1,1,0,0,0,0|0,0,0]=2 216 B5R0.1 C[C@H](O)CCO 6722 [1,1,0,0,0,0|0,0,0]=2 217 B5R0.1 O=C(O)CCO 12598 [1,1,0,0,0,0|0,0,2]=4 218 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|1,0,1]=4 219 B5R0.4 CC(C)(C)CN 28998 [1,1,0,0,0,0|2,0,0]=4 220 B5R0.4 CC(C)(N)CN 28209 [1,1,0,0,0,0|2,0,0]=4 221 B5R0.4 CC(C)(N)CO 2208 [1,1,0,0,0,0|1,0,0]=3 222 B5R0.4 CC(C)(O)CCl 3675 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.4 CC(C)(O)CN 32121 [1,1,0,0,0,0|1,0,0]=3 224 B5R0.4 CC(C)(S)CN 28945 [1,1,0,0,0,0|1,1,0]=4 225 B5R0.4 CC(F)(F)CN 35941 [1,1,0,0,0,0|2,0,0]=4 226 B5R0.4 CC(F)(F)CO 35038 [1,1,0,0,0,0|1,0,0]=3 227 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|1,0,0]=3 228 B5R0.4 NCP(=O)(O)O 44877 [1,1,0,0,0,0|2,0,0]=4 229 B5R0.4 OCC(F)(F)Br 35112 [1,1,0,0,0,0|2,0,0]=4 230 B5R0.4 OCC(F)(F)F 12849 [1,1,0,0,0,0|2,0,0]=4 231 B5R0.5 CC(Br)C(C)Br 12534 [1,1,0,0,0,0|2,0,0]=4 232 B5R0.5 CC(C)B(O)O 7987 [1,1,0,0,0,0|2,0,0]=4 233 B5R0.5 CC(C)C(C)O 32297 [1,1,0,0,0,0|1,0,0]=3 234 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,1]=4 235 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,1]=4 236 B5R0.5 CC(N)B(O)O 33616 [1,1,0,0,0,0|2,0,0]=4 237 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,1]=4 238 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|0,0,1]=3 239 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|0,0,2]=4 240 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,1]=4 241 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,1]=4 242 B5R0.5 C[C@@H](N)B(O)O 33655 [1,1,0,0,0,0|2,0,0]=4 243 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,1]=4 244 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|0,0,1]=3 245 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,1]=4 246 B5R0.5 C[C@H](N)B(O)O 33647 [1,1,0,0,0,0|2,0,0]=4 247 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,1]=4 248 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|0,0,1]=3 249 B5R0.5 OB(O)B(O)O 20795 [1,1,0,0,0,0|2,0,0]=4 250 B5R0.2 BrCCCCBr 3870 [1,1,0,0,0,0|2,0,0]=4 251 B5R0.2 C#CCCCC 13057 [1,1,0,0,0,0|2,0,0]=4 252 B5R0.2 C#CCCCCl 34956 [1,1,0,0,0,0|2,0,0]=4 253 B5R0.2 C#CCCCO 2025 [1,1,0,0,0,0|1,0,0]=3 254 B5R0.2 CCCC#CO 13063 [1,1,0,0,0,0|1,0,1]=4 255 B5R0.2 CCCCCI 3960 [1,1,0,0,0,0|2,0,0]=4 256 B5R0.2 CCCNCC 10270 [1,1,0,0,0,0|2,0,0]=4 257 B5R0.2 CCOCCBr 12476 [1,1,0,0,0,0|2,0,0]=4 258 B5R0.2 CCOCCCl 1932 [1,1,0,0,0,0|2,0,0]=4 259 B5R0.2 CNCCCN 26279 [1,1,0,0,0,0|2,0,0]=4 260 B5R0.2 CNCCCO 30456 [1,1,0,0,0,0|1,0,0]=3 261 B5R0.2 COCCC#N 24839 [1,1,0,0,0,0|1,0,1]=4 262 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|0,0,2]=4 263 B5R0.2 COCCCBr 11240 [1,1,0,0,0,0|1,0,0]=3 264 B5R0.2 COCCCCl 18632 [1,1,0,0,0,0|1,0,0]=3 265 B5R0.2 COCCCN 16804 [1,1,0,0,0,0|1,0,0]=3 266 B5R0.2 COCCCO 1936 [1,1,0,0,0,0|0,0,0]=2 267 B5R0.2 COCCOC 18652 [1,1,0,0,0,0|2,0,0]=4 268 B5R0.2 ClCCCCBr 36136 [1,1,0,0,0,0|2,0,0]=4 269 B5R0.2 ICCCCI 3842 [1,1,0,0,0,0|2,0,0]=4 270 B5R0.2 N#CCCCBr 28726 [1,1,0,0,0,0|2,0,0]=4 271 B5R0.2 N#CCCCCl 26537 [1,1,0,0,0,0|2,0,0]=4 272 B5R0.2 NCCCCN 25424 [1,1,0,0,0,0|2,0,0]=4 273 B5R0.2 OCCCCCl 17292 [1,1,0,0,0,0|1,0,0]=3 274 B5R0.2 OCCCCCl 23235 [1,1,0,0,0,0|1,0,0]=3 275 B5R0.2 OC\C=C\CCl 29079 [1,1,0,0,0,0|1,0,1]=4 276 B5R0.2 OC\C=C\CO 13982 [1,1,0,0,0,0|0,0,1]=3 277 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|0,0,1]=3 278 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.2 CCC(C)CC(=O)O 11272 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.2 CCC(N)CC(=O)O 13448 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.2 CN(C)CC(O)CO 32210 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.2 CN(C)C[C@@H](O)CO 25206 [0,2,0,0,0,0|1,0,0]=3 286 B7R0.2 CN(C)C[C@H](O)CO 25208 [0,2,0,0,0,0|1,0,0]=3 287 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,2,0,0,0,0|1,0,0]=3 288 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,2,0,0,0,0|1,0,0]=3 289 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,2,0,0,0,0|1,0,0]=3 291 B7R0.3 CC(CO)CCCO 25460 [0,2,0,0,0,0|1,0,0]=3 292 B7R0.3 CSCC[C@@H](N)CO 12299 [0,2,0,0,0,0|1,1,0]=4 293 B7R0.3 CSCC[C@H](N)CO 25150 [0,2,0,0,0,0|1,1,0]=4 294 B7R0.5 NC(CCO)C(=O)O 13833 [0,2,0,0,0,0|1,0,1]=4 295 B7R0.5 NCCC(O)C(=O)O 23215 [0,2,0,0,0,0|1,0,1]=4 296 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,2,0,0,0,0|1,0,1]=4 297 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,2,0,0,0,0|1,0,1]=4 298 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,2,0,0,0,0|1,0,1]=4 299 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,2,0,0,0,0|0,0,1]=3 300 B7R0.7 C=CCC(O)CC=C 13740 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.7 COCC(N)COC 23938 [0,2,0,0,0,0|1,0,0]=3 302 B7R0.10 COC(=O)C(N)CO 10908 [0,2,0,0,0,0|1,0,1]=4 303 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,2,0,0,0,0|1,0,1]=4 304 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,2,0,0,0,0|1,0,1]=4 305 B7R0.10 OC[C@@H](O)[C@H](O)CO 6771 [0,2,0,0,0,0|0,0,0]=2 306 B7R0.10 OC\C(Br)=C(/Br)CO 22015 [0,2,0,0,0,0|1,0,1]=4 307 B7R0.11 CCO[C@@](C)(O)CO 25593 [0,2,0,0,0,0|1,0,0]=3 308 B7R0.11 CCO[C@](C)(O)CO 25595 [0,2,0,0,0,0|1,0,0]=3 309 B7R0.12 COCC(OC)OC 12773 [0,2,0,0,0,0|2,0,0]=4 310 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [0,2,0,0,0,0|1,0,1]=4 311 B7R0.13 OCC(F)(F)C(F)F 26093 [0,2,0,0,0,0|2,0,0]=4 312 B7R0.14 OC(CBr)C(F)(F)F 12626 [0,2,0,0,0,0|2,0,0]=4 313 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,2,0,0,0,0|1,0,1]=4 315 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,2,0,0,0,0|1,0,1]=4 316 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,2,0,0,0,0|1,0,1]=4 317 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,2,0,0,0,0|1,0,1]=4 318 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,2,0,0,0,0|1,0,1]=4 319 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,2,0,0,0,0|1,0,1]=4 320 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,2,0,0,0,0|0,0,2]=4 321 B7R0.18 NC(CO)(CO)CO 26425 [0,2,0,0,0,0|0,0,0]=2 322 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,0,0]=3 323 B5R1.2 FC1CNC1 10162 [1,0,0,1,0,0|2,0,0]=4 324 B5R1.2 FC1CNC1 24864 [1,0,0,1,0,0|2,0,0]=4 325 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,0,0]=3 326 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|2,0,0]=4 327 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|2,0,0]=4 328 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,0,0]=3 329 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|0,0,2]=4 330 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|1,0,0]=3 331 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|1,0,0]=3 332 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|1,0,0]=3 333 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|0,0,0]=2 334 B5R1.3 BrCC1CC1 13771 [1,0,0,1,0,0|2,0,0]=4 335 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|1,0,0]=3 336 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|1,0,1]=4 337 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|1,0,0]=3 338 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|1,0,0]=3 339 B5R1.3 ClCC1CC1 10983 [1,0,0,1,0,0|2,0,0]=4 340 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|1,0,0]=3 341 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|1,0,0]=3 342 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|1,0,0]=3 343 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|0,0,0]=2 344 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|0,0,0]=2 345 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|0,0,0]=2 346 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|1,0,0]=3 347 B5R1.5 CC1(C)CO1 12772 [1,0,0,1,0,0|1,0,0]=3 348 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|1,0,1]=4 349 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|2,0,0]=4 350 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|2,0,0]=4 351 B5R1.1 C1CCNC1 19143 [1,0,0,1,0,0|2,0,0]=4 352 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|1,0,0]=3 353 B7R1.1 BrCC1CCCO1 6941 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.1 BrCC1CCOC1 24395 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.1 BrCC1OCCO1 31979 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.1 CNC1CCOC1 15123 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.1 CNC1CCOC1 24384 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.1 CN[C@@H]1CCOC1 24382 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.1 CN[C@@H]1CCOC1 24386 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.1 CN[C@H]1CCOC1 24380 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.1 CN[C@H]1CCOC1 24385 [0,1,0,1,0,0|2,0,0]=4 362 B7R1.1 COC1CCNC1 19858 [0,1,0,1,0,0|2,0,0]=4 363 B7R1.1 CO[C@@H]1CCNC1 14802 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.1 CO[C@H]1CCNC1 14801 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.1 ClCC1CCCO1 7061 [0,1,0,1,0,0|2,0,0]=4 366 B7R1.1 ClCC1OCCO1 31981 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.1 N#CC1CCOC1 35991 [0,1,0,1,0,0|2,0,0]=4 368 B7R1.1 NCC1CCCO1 6998 [0,1,0,1,0,0|2,0,0]=4 369 B7R1.1 NC[C@@H]1CCCO1 14101 [0,1,0,1,0,0|2,0,0]=4 370 B7R1.1 NC[C@@H]1CCCO1 17261 [0,1,0,1,0,0|2,0,0]=4 371 B7R1.1 NC[C@@H]1CCOC1 20493 [0,1,0,1,0,0|2,0,0]=4 372 B7R1.1 NC[C@H]1CCCO1 7001 [0,1,0,1,0,0|2,0,0]=4 373 B7R1.1 NC[C@H]1CCOC1 20502 [0,1,0,1,0,0|2,0,0]=4 374 B7R1.1 OCC1CCCC1 3097 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.1 OCC1CCCO1 7086 [0,1,0,1,0,0|1,0,0]=3 376 B7R1.1 OCC1CCNC1 15733 [0,1,0,1,0,0|2,0,0]=4 377 B7R1.1 OCC1CCNC1 15883 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.1 OCC1CCOC1 20510 [0,1,0,1,0,0|1,0,0]=3 379 B7R1.1 OC[C@@H]1CCCN1 6910 [0,1,0,1,0,0|2,0,0]=4 380 B7R1.1 OC[C@@H]1CCCO1 26288 [0,1,0,1,0,0|1,0,0]=3 381 B7R1.1 OC[C@@H]1CCNC1 18724 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.1 OC[C@H]1CCCN1 6912 [0,1,0,1,0,0|2,0,0]=4 383 B7R1.1 OC[C@H]1CCCO1 26287 [0,1,0,1,0,0|1,0,0]=3 384 B7R1.1 OC[C@H]1CCNC1 18723 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|1,0,1]=4 386 B7R1.2 CN1CCC(O)C1 14117 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,1,0,1,0,0|2,0,0]=4 388 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,1,0,1,0,0|2,0,0]=4 389 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|1,0,1]=4 391 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,1,0,1,0,0|2,0,0]=4 392 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|1,0,1]=4 393 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|0,0,1]=3 394 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|1,0,1]=4 395 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|0,0,1]=3 396 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|1,0,1]=4 397 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|0,0,1]=3 398 B7R1.3 BrC1CCOCC1 13108 [0,1,0,1,0,0|2,0,0]=4 399 B7R1.3 CC1COCCN1 14221 [0,1,0,1,0,0|2,0,0]=4 400 B7R1.3 CC1COCCN1 17245 [0,1,0,1,0,0|2,0,0]=4 401 B7R1.3 C[C@@H]1COCCN1 11363 [0,1,0,1,0,0|2,0,0]=4 402 B7R1.3 C[C@@H]1COCCN1 17244 [0,1,0,1,0,0|2,0,0]=4 403 B7R1.3 C[C@H]1COCCN1 11364 [0,1,0,1,0,0|2,0,0]=4 404 B7R1.3 C[C@H]1COCCN1 17226 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.3 ClC1CCOCC1 36112 [0,1,0,1,0,0|2,0,0]=4 406 B7R1.3 IC1CCOCC1 44921 [0,1,0,1,0,0|2,0,0]=4 407 B7R1.3 NC1CCCOC1 20424 [0,1,0,1,0,0|2,0,0]=4 408 B7R1.3 NC1CCOCC1 22240 [0,1,0,1,0,0|2,0,0]=4 409 B7R1.3 NC1CCOCC1 26069 [0,1,0,1,0,0|2,0,0]=4 410 B7R1.3 NC1CCOCC1 9558 [0,1,0,1,0,0|2,0,0]=4 411 B7R1.3 NC1CCOCC1 9675 [0,1,0,1,0,0|2,0,0]=4 412 B7R1.3 N[C@@H]1CCCOC1 19625 [0,1,0,1,0,0|2,0,0]=4 413 B7R1.3 N[C@@H]1CCCOC1 22289 [0,1,0,1,0,0|2,0,0]=4 414 B7R1.3 N[C@H]1CCCOC1 19623 [0,1,0,1,0,0|2,0,0]=4 415 B7R1.3 N[C@H]1CCCOC1 22290 [0,1,0,1,0,0|2,0,0]=4 416 B7R1.3 OC1CCCCN1 6787 [0,1,0,1,0,0|2,0,0]=4 417 B7R1.3 OC1CCCNC1 6782 [0,1,0,1,0,0|2,0,0]=4 418 B7R1.3 OC1CCCNC1 6818 [0,1,0,1,0,0|2,0,0]=4 419 B7R1.3 OC1CCCOC1 20064 [0,1,0,1,0,0|1,0,0]=3 420 B7R1.3 OC1CCNCC1 6780 [0,1,0,1,0,0|2,0,0]=4 421 B7R1.3 OC1CCNCC1 7714 [0,1,0,1,0,0|2,0,0]=4 422 B7R1.3 OC1CCOCC1 10170 [0,1,0,1,0,0|1,0,0]=3 423 B7R1.3 O[C@@H]1CCCNC1 11310 [0,1,0,1,0,0|2,0,0]=4 424 B7R1.3 O[C@@H]1CCCNC1 24363 [0,1,0,1,0,0|2,0,0]=4 425 B7R1.3 O[C@@H]1CCCOC1 24398 [0,1,0,1,0,0|1,0,0]=3 426 B7R1.3 O[C@H]1CCCNC1 11309 [0,1,0,1,0,0|2,0,0]=4 427 B7R1.3 O[C@H]1CCCNC1 24364 [0,1,0,1,0,0|2,0,0]=4 428 B7R1.3 O[C@H]1CCCOC1 24399 [0,1,0,1,0,0|1,0,0]=3 429 B7R1.4 CC1OCCC1S 9972 [0,1,0,1,0,0|1,1,0]=4 430 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,1,0,1,0,0|2,0,0]=4 431 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,1,0,1,0,0|2,0,0]=4 432 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,1,0,0|0,0,0]=2 433 B7R1.6 COCC1CNC1 26682 [0,1,0,1,0,0|2,0,0]=4 434 B7R1.10 N[C@H]1C[C@@H](CO)C1 26630 [0,1,0,1,0,0|2,0,0]=4 435 B7R1.25 CC1(CN)COC1 24311 [0,1,0,1,0,0|2,0,0]=4 436 B7R1.25 CC1(CO)COC1 14170 [0,1,0,1,0,0|1,0,0]=3 437 B7R1.18 CC(O)C1CCC1 16458 [0,1,0,1,0,0|2,0,0]=4 438 B7R1.18 O=C(O)C1CCO1 18479 [0,1,0,1,0,0|1,0,1]=4 439 B7R1.19 O=C(O)C1(O)CC1 12465 [0,1,0,1,0,0|1,0,1]=4 440 B7R1.14 CC1(O)CCCC1 29357 [0,1,0,1,0,0|2,0,0]=4 441 B7R1.29 OCC1(CO)CC1 15258 [0,1,0,1,0,0|1,0,0]=3 442 B7R2.13 C1OCC2OC12 26470 [0,0,0,2,0,0|1,0,0]=3