0 B5R0.3 C#CC(O)CC 26391 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.3 C=CC(=O)CBr 13741 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.3 C=CC(=O)CO 32353 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.3 C=C[C@H](O)CO 19971 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.3 CCC(N)CO 14779 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 CCP(Cl)CC 6480 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 CC[C@@H](O)CO 14093 [0,0,0,0,0,0|1,0,1]=2 7 B5R0.3 CC[C@H](C)C#N 32183 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.3 CC[C@H](C)CN 16256 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.3 CC[C@H](O)CO 14096 [0,0,0,0,0,0|1,0,1]=2 10 B5R0.3 CO[C@@H](C)CN 17733 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.3 CO[C@@H](C)CN 17747 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.3 CO[C@@H](C)CO 26646 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.3 CO[C@H](C)CN 17734 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 CO[C@H](C)CN 17748 [0,0,0,0,0,0|3,0,1]=4 15 B5R0.3 NC(CO)CO 11931 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.3 NC[C@@H](O)CO 5711 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.3 NC[C@H](O)CCl 34211 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.3 NC[C@H](O)CO 5712 [0,0,0,0,0,0|2,0,1]=3 19 B5R0.3 O=CC(Cl)C=O 27131 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.3 O=CC(O)CO 13962 [0,0,0,0,0,0|2,0,0]=2 21 B5R0.3 O=C[C@@H](O)CO 6339 [0,0,0,0,0,0|2,0,0]=2 22 B5R0.3 O=C[C@@H](O)CO 6340 [0,0,0,0,0,0|2,0,0]=2 23 B5R0.3 O=C[C@H](O)CO 6338 [0,0,0,0,0,0|2,0,0]=2 24 B5R0.3 OC(CCl)CCl 5871 [0,0,0,0,0,0|2,0,1]=3 25 B5R0.3 OCC(O)CCl 21311 [0,0,0,0,0,0|2,0,1]=3 26 B5R0.3 OCC(O)CO 16092 [0,0,0,0,0,0|2,0,1]=3 27 B5R0.3 OC[C@@H](O)CCl 5741 [0,0,0,0,0,0|2,0,1]=3 28 B5R0.3 OC[C@H](O)CCl 5740 [0,0,0,0,0,0|2,0,1]=3 29 B4R0.1 C#C[C@@H](C)O 20211 [1,0,0,0,0,0|0,0,2]=3 30 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 C=C[N+](=O)[O-] 14436 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 CC(C)NN 26972 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|0,0,1]=2 43 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|1,0,2]=4 44 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|1,0,1]=3 47 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|0,0,1]=2 48 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|1,0,1]=3 49 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 COC(Cl)Cl 2376 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,1]=4 54 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|1,0,1]=3 56 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|1,0,1]=3 57 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|1,0,1]=3 58 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|1,0,1]=3 59 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|1,0,1]=3 60 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|2,0,1]=4 61 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|1,0,1]=3 64 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|1,0,1]=3 65 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|1,0,1]=3 66 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|1,0,1]=3 67 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,2]=4 68 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|2,0,1]=4 69 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|2,0,1]=4 70 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|2,0,1]=4 71 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|3,0,0]=4 72 B4R0.1 PCC(Cl)Cl 6479 [1,0,0,0,0,0|3,0,0]=4 73 B4R0.1 [C-]#[N+]C(C)C 29396 [1,0,0,0,0,0|2,0,1]=4 74 B4R0.2 C#CCCO 13071 [1,0,0,0,0,0|1,0,2]=4 75 B4R0.2 C#CCOC 35042 [1,0,0,0,0,0|1,0,2]=4 76 B4R0.2 C#COCC 12592 [1,0,0,0,0,0|1,0,2]=4 77 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|1,0,0]=2 78 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|1,0,0]=2 79 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|1,0,0]=2 80 B4R0.2 C=CC[Pd]Cl 16020 [1,0,0,0,0,0|2,0,0]=3 81 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|1,0,0]=2 82 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|1,0,1]=3 83 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|1,0,1]=3 84 B4R0.2 CCN=C=O 18636 [1,0,0,0,0,0|2,0,1]=4 85 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|1,0,2]=4 86 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|1,0,2]=4 87 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|2,0,1]=4 88 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|1,0,2]=4 89 B4R0.2 CNCC#N 35842 [1,0,0,0,0,0|2,0,1]=4 90 B4R0.2 CNCCCl 35179 [1,0,0,0,0,0|2,0,1]=4 91 B4R0.2 CNCCN 4020 [1,0,0,0,0,0|2,0,1]=4 92 B4R0.2 COCC#N 28756 [1,0,0,0,0,0|2,0,1]=4 93 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|2,0,1]=4 94 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|2,0,1]=4 95 B4R0.2 COCCO 35138 [1,0,0,0,0,0|2,0,1]=4 96 B4R0.2 CSCCCl 35891 [1,0,0,0,0,0|2,0,1]=4 97 B4R0.2 CSCCN 19131 [1,0,0,0,0,0|2,0,1]=4 98 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|2,0,1]=4 99 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|0,0,2]=3 100 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|1,0,2]=4 101 B4R0.2 ICCCI 3858 [1,0,0,0,0,0|2,0,1]=4 102 B4R0.2 N#CCC=O 18435 [1,0,0,0,0,0|2,0,1]=4 103 B4R0.2 N#CCCBr 25994 [1,0,0,0,0,0|2,0,1]=4 104 B4R0.2 N#CCCN 19134 [1,0,0,0,0,0|2,0,1]=4 105 B4R0.2 N#CCCO 22156 [1,0,0,0,0,0|2,0,1]=4 106 B4R0.2 NCCCBr 18801 [1,0,0,0,0,0|2,0,1]=4 107 B4R0.2 NCCCN 10839 [1,0,0,0,0,0|2,0,1]=4 108 B4R0.2 NNCCO 45109 [1,0,0,0,0,0|3,0,0]=4 109 B6R0.1 C=CC(=O)OCC 24719 [0,1,0,0,0,0|0,0,2]=3 110 B6R0.1 CCC(C)CCO 35939 [0,1,0,0,0,0|1,0,2]=4 111 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|1,0,2]=4 112 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.1 COC(=O)\C=C\F 12658 [0,1,0,0,0,0|1,0,2]=4 114 B6R0.1 COC(=O)\C=C\I 11669 [0,1,0,0,0,0|1,0,2]=4 115 B6R0.1 COC(C)CCO 35942 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.1 C[C@H](CO)CCO 30370 [0,1,0,0,0,0|2,0,1]=4 117 B6R0.1 N#CC[C@@H](O)CCl 6274 [0,1,0,0,0,0|1,0,2]=4 118 B6R0.1 N#CC[C@H](O)CCl 5929 [0,1,0,0,0,0|1,0,2]=4 119 B6R0.1 OCC[C@@H](O)CO 29018 [0,1,0,0,0,0|1,0,1]=3 120 B6R0.3 C=CC(N)C(=O)O 21785 [0,1,0,0,0,0|2,0,1]=4 121 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,1,0,0,0,0|2,0,1]=4 122 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,1,0,0,0,0|2,0,1]=4 123 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,1,0,0,0,0|2,0,1]=4 124 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|2,0,1]=4 125 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|2,0,1]=4 126 B6R0.3 CC(CN)C(=O)O 21922 [0,1,0,0,0,0|3,0,0]=4 127 B6R0.3 CC(CN)C(=O)O 30383 [0,1,0,0,0,0|3,0,0]=4 128 B6R0.3 CCC(=O)C(=O)O 24837 [0,1,0,0,0,0|1,0,2]=4 129 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,1,0,0,0,0|1,0,2]=4 130 B6R0.3 CCC(Br)C(=O)O 14564 [0,1,0,0,0,0|2,0,0]=3 131 B6R0.3 CCC(C)B(O)O 29484 [0,1,0,0,0,0|3,0,0]=4 132 B6R0.3 CCC(N)C(=O)O 27168 [0,1,0,0,0,0|2,0,0]=3 133 B6R0.3 CCN(C)C(=O)Cl 16066 [0,1,0,0,0,0|3,0,0]=4 134 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,1,0,0,0,0|2,0,0]=3 135 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,1,0,0,0,0|2,0,0]=3 136 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,1,0,0,0,0|2,0,0]=3 137 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,1,0,0,0,0|2,0,0]=3 138 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,1,0,0,0,0|2,0,0]=3 139 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|2,0,0]=3 140 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.3 CC[C@H](N)B(O)O 33648 [0,1,0,0,0,0|3,0,0]=4 142 B6R0.3 CC[C@H](N)B(O)O 33649 [0,1,0,0,0,0|3,0,0]=4 143 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,1,0,0,0,0|2,0,0]=3 144 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,1,0,0,0,0|2,0,0]=3 145 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,1,0,0,0,0|2,0,0]=3 146 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,1,0,0,0,0|2,0,0]=3 147 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,1,0,0,0,0|1,0,0]=2 148 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,1,0,0,0,0|3,0,0]=4 149 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,0,0,0,0|3,0,0]=4 150 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,1,0,0,0,0|3,0,0]=4 151 B6R0.3 NC(CO)C(=O)O 11003 [0,1,0,0,0,0|3,0,0]=4 152 B6R0.3 NC(CS)C(=O)O 12372 [0,1,0,0,0,0|3,0,0]=4 153 B6R0.3 NCC(N)C(=O)O 13822 [0,1,0,0,0,0|3,0,0]=4 154 B6R0.3 NCC(O)C(=O)O 23947 [0,1,0,0,0,0|2,0,0]=3 155 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,1,0,0,0,0|3,0,0]=4 156 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,1,0,0,0,0|3,0,0]=4 157 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,1,0,0,0,0|3,0,0]=4 158 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,1,0,0,0,0|2,0,0]=3 159 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,0,0,0,0|3,0,0]=4 160 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,1,0,0,0,0|3,0,0]=4 161 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,1,0,0,0,0|3,0,0]=4 162 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,1,0,0,0,0|3,0,0]=4 163 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,0,0,0,0|3,0,0]=4 164 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,1,0,0,0,0|3,0,0]=4 165 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,1,0,0,0,0|3,0,0]=4 166 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,1,0,0,0,0|3,0,0]=4 167 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,1,0,0,0,0|3,0,0]=4 168 B6R0.8 C=CS(=O)(=O)NC 11258 [0,1,0,0,0,0|2,0,1]=4 169 B6R0.9 C=CC(OC)OC 23316 [0,1,0,0,0,0|1,0,0]=2 170 B6R0.9 COC(CBr)OC 31980 [0,1,0,0,0,0|2,0,1]=4 171 B6R0.9 COC(CCl)OC 31982 [0,1,0,0,0,0|2,0,1]=4 172 B6R0.9 COC(CN)OC 31983 [0,1,0,0,0,0|2,0,1]=4 173 B6R0.9 COC(CO)OC 35929 [0,1,0,0,0,0|2,0,1]=4 174 B6R1.2 BrC1=CCCC1 29715 [0,0,0,1,0,0|1,0,2]=4 175 B6R1.2 BrC1CCOC1 26260 [0,0,0,1,0,0|2,0,1]=4 176 B6R1.2 CC1CCCN1 11112 [0,0,0,1,0,0|2,0,1]=4 177 B6R1.2 CC1CCCN1 9410 [0,0,0,1,0,0|2,0,1]=4 178 B6R1.2 CC1CCCO1 10841 [0,0,0,1,0,0|2,0,1]=4 179 B6R1.2 CC1CCCS1 12832 [0,0,0,1,0,0|2,0,1]=4 180 B6R1.2 CC1CCNC1 19859 [0,0,0,1,0,0|2,0,1]=4 181 B6R1.2 C[C@@H]1CCCN1 11117 [0,0,0,1,0,0|2,0,1]=4 182 B6R1.2 C[C@@H]1CCCN1 15593 [0,0,0,1,0,0|2,0,1]=4 183 B6R1.2 C[C@H]1CCCN1 11115 [0,0,0,1,0,0|2,0,1]=4 184 B6R1.2 C[C@H]1CCCN1 15594 [0,0,0,1,0,0|2,0,1]=4 185 B6R1.2 F[C@H]1CCNC1 35776 [0,0,0,1,0,0|2,0,1]=4 186 B6R1.2 NC1CCNC1 20096 [0,0,0,1,0,0|2,0,1]=4 187 B6R1.2 NC1CCNC1 30371 [0,0,0,1,0,0|2,0,1]=4 188 B6R1.2 NC1CCNC1 9196 [0,0,0,1,0,0|2,0,1]=4 189 B6R1.2 NC1CCOC1 20203 [0,0,0,1,0,0|2,0,1]=4 190 B6R1.2 NC1CCOC1 24733 [0,0,0,1,0,0|2,0,1]=4 191 B6R1.2 N[C@@H]1CCNC1 5728 [0,0,0,1,0,0|2,0,1]=4 192 B6R1.2 N[C@@H]1CCNC1 5730 [0,0,0,1,0,0|2,0,1]=4 193 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,1,0,0|2,0,1]=4 194 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,1,0,0|2,0,1]=4 195 B6R1.2 N[C@H]1CCNC1 11156 [0,0,0,1,0,0|2,0,1]=4 196 B6R1.2 N[C@H]1CCNC1 5729 [0,0,0,1,0,0|2,0,1]=4 197 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,1,0,0|2,0,1]=4 198 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|0,0,2]=3 199 B6R1.2 O=C1C=CCN1 23871 [0,0,0,1,0,0|1,0,2]=4 200 B6R1.2 OC1=CC=NN1 23482 [0,0,0,1,0,0|2,0,1]=4 201 B6R1.2 OC1=NNCC1 44776 [0,0,0,1,0,0|2,0,1]=4 202 B6R1.2 OC1CC=CC1 29044 [0,0,0,1,0,0|0,0,2]=3 203 B6R1.2 OC1CCCC1 20387 [0,0,0,1,0,0|0,0,2]=3 204 B6R1.2 OC1CCNC1 11118 [0,0,0,1,0,0|1,0,1]=3 205 B6R1.2 OC1CCNC1 17435 [0,0,0,1,0,0|1,0,1]=3 206 B6R1.2 ON1C=CC=N1 27109 [0,0,0,1,0,0|2,0,1]=4 207 B6R1.2 O[C@@H]1CCNC1 7469 [0,0,0,1,0,0|1,0,1]=3 208 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,1,0,0|1,0,1]=3 209 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,1,0,0|1,0,1]=3 210 B6R1.2 O[C@H]1CCNC1 14064 [0,0,0,1,0,0|1,0,1]=3 211 B6R1.2 O[C@H]1CCNC1 15695 [0,0,0,1,0,0|1,0,1]=3 212 B6R1.2 O[C@H]1CCNC1 8981 [0,0,0,1,0,0|1,0,1]=3 213 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,1,0,0|1,0,1]=3 214 B6R1.6 BrCC1CCC1 23272 [0,0,0,1,0,0|2,0,1]=4 215 B6R1.6 N#CC1CCC1 25445 [0,0,0,1,0,0|2,0,1]=4 216 B6R1.6 NCC1CCC1 21304 [0,0,0,1,0,0|2,0,1]=4 217 B6R1.6 O=CC1CCC1 23840 [0,0,0,1,0,0|2,0,0]=3 218 B6R1.6 OCC1CCC1 23465 [0,0,0,1,0,0|2,0,1]=4 219 B6R1.7 C#CC1(N)CC1 29020 [0,0,0,1,0,0|1,0,2]=4 220 B6R1.7 N#CC1(N)CC1 16832 [0,0,0,1,0,0|2,0,1]=4 221 B6R1.7 NC1(CO)CC1 24736 [0,0,0,1,0,0|2,0,1]=4 222 B6R1.7 NC1(CO)CC1 25828 [0,0,0,1,0,0|2,0,1]=4 223 B6R1.7 NCC1(O)CC1 23773 [0,0,0,1,0,0|1,0,1]=3 224 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,2]=4 225 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,0]=3 226 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,0]=3 227 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,0]=3 228 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,0]=3 229 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,0]=3 230 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,1]=4 231 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 232 B3R0.1 CCON 35706 [2,0,0,0,0,0|2,0,0]=4 233 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 234 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|2,0,0]=4 235 B3R0.1 COCBr 23167 [2,0,0,0,0,0|2,0,0]=4 236 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 237 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 238 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,0]=3 239 B3R0.1 SCCS 12844 [2,0,0,0,0,0|1,1,0]=4 240 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,1]=4 241 B3R0.2 CB(O)O 6018 [2,0,0,0,0,0|2,0,0]=4 242 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|1,0,1]=4 243 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,1]=4 244 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,1]=4 245 B3R0.2 CC(F)F 21302 [2,0,0,0,0,0|2,0,0]=4 246 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|1,0,1]=4 247 B5R0.1 C#CCC(C)O 26123 [1,1,0,0,0,0|0,0,2]=4 248 B5R0.1 C=CCB(O)O 24067 [1,1,0,0,0,0|2,0,0]=4 249 B5R0.1 CC(Br)CCBr 3866 [1,1,0,0,0,0|1,0,1]=4 250 B5R0.1 CC(C)=CC=O 3075 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.1 CC(C)CCI 3950 [1,1,0,0,0,0|1,0,1]=4 252 B5R0.1 CC(N)CCO 29198 [1,1,0,0,0,0|1,0,1]=4 253 B5R0.1 CCCB(O)O 6019 [1,1,0,0,0,0|2,0,0]=4 254 B5R0.1 CCCC(C)N 26317 [1,1,0,0,0,0|1,0,1]=4 255 B5R0.1 CCC[C@@H](C)O 6721 [1,1,0,0,0,0|0,0,1]=3 256 B5R0.1 CCC[C@H](C)O 6719 [1,1,0,0,0,0|0,0,1]=3 257 B5R0.1 CCNC(C)C 10283 [1,1,0,0,0,0|1,0,1]=4 258 B5R0.1 CNCC(=O)O 10995 [1,1,0,0,0,0|1,0,1]=4 259 B5R0.1 COCC(C)O 1904 [1,1,0,0,0,0|0,0,1]=3 260 B5R0.1 COC[C@@H](C)O 6714 [1,1,0,0,0,0|0,0,1]=3 261 B5R0.1 COC[C@H](C)O 6715 [1,1,0,0,0,0|0,0,1]=3 262 B5R0.1 C[C@@H](O)CCO 6724 [1,1,0,0,0,0|0,0,1]=3 263 B5R0.1 C[C@H](O)CCO 6722 [1,1,0,0,0,0|0,0,1]=3 264 B5R0.1 C\C=C\B(O)O 6022 [1,1,0,0,0,0|2,0,0]=4 265 B5R0.1 NCCC(=O)O 10996 [1,1,0,0,0,0|1,0,1]=4 266 B5R0.1 O=C(O)CCCl 13689 [1,1,0,0,0,0|1,0,1]=4 267 B5R0.1 O=C(O)CCO 12598 [1,1,0,0,0,0|1,0,1]=4 268 B5R0.1 O=C(O)CCS 36422 [1,1,0,0,0,0|1,0,1]=4 269 B5R0.1 O=C(O)\C=C\Cl 35750 [1,1,0,0,0,0|1,0,1]=4 270 B5R0.1 O=C(O)\C=C\I 11671 [1,1,0,0,0,0|1,0,1]=4 271 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|0,0,0]=2 272 B5R0.4 C=CC(F)(F)F 35224 [1,1,0,0,0,0|2,0,0]=4 273 B5R0.4 C=C[N+](C)(C)C 13126 [1,1,0,0,0,0|2,0,0]=4 274 B5R0.4 C=C[Si](C)(C)C 17258 [1,1,0,0,0,0|1,1,0]=4 275 B5R0.4 CC(C)(C)C=O 1910 [1,1,0,0,0,0|2,0,0]=4 276 B5R0.4 CC(C)(O)CCl 3675 [1,1,0,0,0,0|1,0,1]=4 277 B5R0.4 CC(C)(O)CN 32121 [1,1,0,0,0,0|1,0,1]=4 278 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|0,0,1]=3 279 B5R0.5 C=C(C)B(O)O 29476 [1,1,0,0,0,0|2,0,0]=4 280 B5R0.5 C=C(C)C(=C)C 36156 [1,1,0,0,0,0|1,0,1]=4 281 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|1,0,1]=4 282 B5R0.5 CC(Br)C(=O)Cl 35707 [1,1,0,0,0,0|2,0,0]=4 283 B5R0.5 CC(Br)C(C)Br 12534 [1,1,0,0,0,0|1,0,1]=4 284 B5R0.5 CC(C)B(O)O 7987 [1,1,0,0,0,0|2,0,0]=4 285 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|2,0,0]=4 286 B5R0.5 CC(C)C(C)O 32297 [1,1,0,0,0,0|0,0,1]=3 287 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|2,0,0]=4 288 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,1]=4 289 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,1]=4 290 B5R0.5 CC(N)B(O)O 33616 [1,1,0,0,0,0|2,0,0]=4 291 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,1]=4 292 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|1,0,0]=3 293 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|1,0,0]=3 294 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,1]=4 295 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,1]=4 296 B5R0.5 C[C@@H](N)B(O)O 33655 [1,1,0,0,0,0|2,0,0]=4 297 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,1]=4 298 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,1,0,0,0,0|2,0,0]=4 299 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|1,0,0]=3 300 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,1]=4 301 B5R0.5 C[C@H](N)B(O)O 33647 [1,1,0,0,0,0|2,0,0]=4 302 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,1]=4 303 B5R0.5 C[C@H](N)C(N)=O 5715 [1,1,0,0,0,0|2,0,0]=4 304 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|1,0,0]=3 305 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,1,0,0,0,0|2,0,0]=4 306 B5R0.2 BrCCCCBr 3870 [1,1,0,0,0,0|1,0,1]=4 307 B5R0.2 C#CCCCC 13057 [1,1,0,0,0,0|0,0,2]=4 308 B5R0.2 C#CCCCCl 34956 [1,1,0,0,0,0|0,0,2]=4 309 B5R0.2 C#CCCCO 2025 [1,1,0,0,0,0|0,0,2]=4 310 B5R0.2 C=COCCCl 17316 [1,1,0,0,0,0|1,0,0]=3 311 B5R0.2 CCCC#CO 13063 [1,1,0,0,0,0|0,0,2]=4 312 B5R0.2 CCCCCI 3960 [1,1,0,0,0,0|0,0,2]=4 313 B5R0.2 CCCNCC 10270 [1,1,0,0,0,0|0,0,2]=4 314 B5R0.2 CCOCCBr 12476 [1,1,0,0,0,0|1,0,1]=4 315 B5R0.2 CCOCCCl 1932 [1,1,0,0,0,0|1,0,1]=4 316 B5R0.2 CNCCCN 26279 [1,1,0,0,0,0|1,0,1]=4 317 B5R0.2 CNCCCO 30456 [1,1,0,0,0,0|1,0,1]=4 318 B5R0.2 CNCCNC 31976 [1,1,0,0,0,0|1,0,1]=4 319 B5R0.2 COCCC#N 24839 [1,1,0,0,0,0|1,0,1]=4 320 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|1,0,0]=3 321 B5R0.2 COCCCBr 11240 [1,1,0,0,0,0|1,0,1]=4 322 B5R0.2 COCCCCl 18632 [1,1,0,0,0,0|1,0,1]=4 323 B5R0.2 COCCCN 16804 [1,1,0,0,0,0|1,0,1]=4 324 B5R0.2 COCCCO 1936 [1,1,0,0,0,0|1,0,1]=4 325 B5R0.2 COCCOC 18652 [1,1,0,0,0,0|1,0,1]=4 326 B5R0.2 ClCCCCBr 36136 [1,1,0,0,0,0|1,0,1]=4 327 B5R0.2 ICCCCI 3842 [1,1,0,0,0,0|1,0,1]=4 328 B5R0.2 N#CCCCBr 28726 [1,1,0,0,0,0|1,0,1]=4 329 B5R0.2 N#CCCCCl 26537 [1,1,0,0,0,0|1,0,1]=4 330 B5R0.2 NCCCCN 25424 [1,1,0,0,0,0|1,0,1]=4 331 B5R0.2 OCCCCCl 17292 [1,1,0,0,0,0|1,0,1]=4 332 B5R0.2 OCCCCCl 23235 [1,1,0,0,0,0|1,0,1]=4 333 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|1,0,0]=3 334 B7R0.2 C=CC(=O)NC(C)C 35024 [0,2,0,0,0,0|0,0,2]=4 335 B7R0.2 C=CC(C)CC(=O)O 21406 [0,2,0,0,0,0|1,0,1]=4 336 B7R0.2 CCC(C)CC(=O)O 11272 [0,2,0,0,0,0|1,0,1]=4 337 B7R0.2 CCC(N)CC(=O)O 13448 [0,2,0,0,0,0|1,0,1]=4 338 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,2,0,0,0,0|1,0,1]=4 339 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,2,0,0,0,0|1,0,1]=4 340 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,2,0,0,0,0|1,0,1]=4 341 B7R0.2 CN(C)CC(O)CO 32210 [0,2,0,0,0,0|1,0,1]=4 342 B7R0.2 CN(C)C[C@@H](O)CO 25206 [0,2,0,0,0,0|1,0,1]=4 343 B7R0.2 CN(C)C[C@H](O)CO 25208 [0,2,0,0,0,0|1,0,1]=4 344 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,2,0,0,0,0|1,0,1]=4 345 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,2,0,0,0,0|1,0,1]=4 346 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,2,0,0,0,0|2,0,0]=4 347 B7R0.5 CCCC(C)C(=O)O 2465 [0,2,0,0,0,0|2,0,0]=4 348 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,2,0,0,0,0|2,0,0]=4 349 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,2,0,0,0,0|2,0,0]=4 350 B7R0.5 NC(CCO)C(=O)O 13833 [0,2,0,0,0,0|2,0,0]=4 351 B7R0.5 NC(CCS)C(=O)O 19432 [0,2,0,0,0,0|2,0,0]=4 352 B7R0.5 NCCC(N)C(=O)O 13824 [0,2,0,0,0,0|2,0,0]=4 353 B7R0.5 NCCC(N)C(=O)O 14752 [0,2,0,0,0,0|2,0,0]=4 354 B7R0.5 NCCC(O)C(=O)O 23215 [0,2,0,0,0,0|1,0,0]=3 355 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,2,0,0,0,0|2,0,0]=4 356 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,2,0,0,0,0|2,0,0]=4 357 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,2,0,0,0,0|1,0,0]=3 358 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,2,0,0,0,0|2,0,0]=4 359 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,2,0,0,0,0|2,0,0]=4 360 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,2,0,0,0,0|2,0,0]=4 361 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,2,0,0,0,0|2,0,0]=4 362 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,2,0,0,0,0|2,0,0]=4 363 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,2,0,0,0,0|1,0,0]=3 364 B7R0.7 C=CCC(O)CC=C 13740 [0,2,0,0,0,0|0,0,1]=3 365 B7R0.7 CCOC(=O)\C=C\I 11670 [0,2,0,0,0,0|0,0,2]=4 366 B7R0.10 CCC(Br)C(=O)OC 20191 [0,2,0,0,0,0|1,0,1]=4 367 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,2,0,0,0,0|1,0,1]=4 368 B7R0.10 COC(=O)C(O)OC 17980 [0,2,0,0,0,0|1,0,1]=4 369 B7R0.10 OC[C@@H](O)[C@H](O)CO 6771 [0,2,0,0,0,0|1,0,1]=4 370 B7R0.11 CCO[C@@](C)(O)CO 25593 [0,2,0,0,0,0|1,0,1]=4 371 B7R0.11 CCO[C@](C)(O)CO 25595 [0,2,0,0,0,0|1,0,1]=4 372 B7R0.12 C=CC[SiH](OC)OC 35690 [0,2,0,0,0,0|1,1,0]=4 373 B7R0.12 CNCC(OC)OC 23368 [0,2,0,0,0,0|1,0,1]=4 374 B7R0.12 COCC(OC)OC 12773 [0,2,0,0,0,0|1,0,1]=4 375 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [0,2,0,0,0,0|2,0,0]=4 376 B7R0.13 CCC(C)(N)C(=O)O 30150 [0,2,0,0,0,0|2,0,0]=4 377 B7R0.13 CCC(F)(F)C(=O)O 15470 [0,2,0,0,0,0|2,0,0]=4 378 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [0,2,0,0,0,0|2,0,0]=4 379 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [0,2,0,0,0,0|2,0,0]=4 380 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [0,2,0,0,0,0|2,0,0]=4 381 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,2,0,0,0,0|1,0,0]=3 382 B7R0.15 COC(OC)C(C)=O 9977 [0,2,0,0,0,0|1,0,1]=4 383 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,2,0,0,0,0|2,0,0]=4 384 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,2,0,0,0,0|2,0,0]=4 385 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,2,0,0,0,0|2,0,0]=4 386 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,2,0,0,0,0|2,0,0]=4 387 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,2,0,0,0,0|2,0,0]=4 388 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,2,0,0,0,0|1,0,0]=3 389 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,2,0,0,0,0|2,0,0]=4 390 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,2,0,0,0,0|2,0,0]=4 391 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,2,0,0,0,0|2,0,0]=4 392 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,2,0,0,0,0|2,0,0]=4 393 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,2,0,0,0,0|2,0,0]=4 394 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|1,0,1]=4 395 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|1,0,1]=4 396 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|1,0,1]=4 397 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|0,0,1]=3 398 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|1,0,1]=4 399 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|1,0,1]=4 400 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|1,0,1]=4 401 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|1,0,1]=4 402 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|0,0,0]=2 403 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|0,0,1]=3 404 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|0,0,1]=3 405 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|1,0,1]=4 406 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|1,0,1]=4 407 B5R1.3 O=CC1CC1 12460 [1,0,0,1,0,0|2,0,0]=4 408 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|1,0,1]=4 409 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|1,0,1]=4 410 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|1,0,1]=4 411 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|0,0,1]=3 412 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|1,0,0]=3 413 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|1,0,0]=3 414 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|1,0,0]=3 415 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|1,0,0]=3 416 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|2,0,0]=4 417 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|2,0,0]=4 418 B5R1.1 C1CCNC1 19143 [1,0,0,1,0,0|1,0,1]=4 419 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|1,0,1]=4 420 B7R1.1 BrCC1=CN=CO1 16901 [0,1,0,1,0,0|1,0,1]=4 421 B7R1.1 BrCC1CCCO1 6941 [0,1,0,1,0,0|1,0,1]=4 422 B7R1.1 BrCC1CCOC1 24395 [0,1,0,1,0,0|1,0,1]=4 423 B7R1.1 BrCC1OCCO1 31979 [0,1,0,1,0,0|1,0,1]=4 424 B7R1.1 CCC1=CC=CS1 5536 [0,1,0,1,0,0|0,1,1]=4 425 B7R1.1 CCC1=NC=CN1 15972 [0,1,0,1,0,0|1,0,1]=4 426 B7R1.1 CCN1C=CC=C1 35829 [0,1,0,1,0,0|2,0,0]=4 427 B7R1.1 CCN1C=CN=C1 7605 [0,1,0,1,0,0|2,0,0]=4 428 B7R1.1 CNC1CCOC1 15123 [0,1,0,1,0,0|1,0,1]=4 429 B7R1.1 CNC1CCOC1 24384 [0,1,0,1,0,0|1,0,1]=4 430 B7R1.1 CN[C@@H]1CCOC1 24382 [0,1,0,1,0,0|1,0,1]=4 431 B7R1.1 CN[C@@H]1CCOC1 24386 [0,1,0,1,0,0|1,0,1]=4 432 B7R1.1 CN[C@H]1CCOC1 24380 [0,1,0,1,0,0|1,0,1]=4 433 B7R1.1 CN[C@H]1CCOC1 24385 [0,1,0,1,0,0|1,0,1]=4 434 B7R1.1 COC1=CC=CO1 19998 [0,1,0,1,0,0|1,0,1]=4 435 B7R1.1 COC1CCNC1 19858 [0,1,0,1,0,0|1,0,1]=4 436 B7R1.1 CO[C@@H]1CCNC1 14802 [0,1,0,1,0,0|1,0,1]=4 437 B7R1.1 CO[C@H]1CCNC1 14801 [0,1,0,1,0,0|1,0,1]=4 438 B7R1.1 CSC1=NC=CO1 24606 [0,1,0,1,0,0|1,0,1]=4 439 B7R1.1 ClCC1=NC=CO1 17601 [0,1,0,1,0,0|1,0,1]=4 440 B7R1.1 ClCC1CCCO1 7061 [0,1,0,1,0,0|1,0,1]=4 441 B7R1.1 ClCC1OCCO1 31981 [0,1,0,1,0,0|1,0,1]=4 442 B7R1.1 N#CC1CCOC1 35991 [0,1,0,1,0,0|1,0,1]=4 443 B7R1.1 NCC1=CC=CO1 6967 [0,1,0,1,0,0|1,0,1]=4 444 B7R1.1 NCC1=NC=CO1 15935 [0,1,0,1,0,0|1,0,1]=4 445 B7R1.1 NCC1=NOC=C1 15836 [0,1,0,1,0,0|1,0,1]=4 446 B7R1.1 NCC1CCCO1 6998 [0,1,0,1,0,0|1,0,1]=4 447 B7R1.1 NC[C@@H]1CCCO1 14101 [0,1,0,1,0,0|1,0,1]=4 448 B7R1.1 NC[C@@H]1CCCO1 17261 [0,1,0,1,0,0|1,0,1]=4 449 B7R1.1 NC[C@@H]1CCOC1 20493 [0,1,0,1,0,0|1,0,1]=4 450 B7R1.1 NC[C@H]1CCCO1 7001 [0,1,0,1,0,0|1,0,1]=4 451 B7R1.1 NC[C@H]1CCOC1 20502 [0,1,0,1,0,0|1,0,1]=4 452 B7R1.1 O=CC1CCCC1 27475 [0,1,0,1,0,0|2,0,0]=4 453 B7R1.1 O=CC1CCCO1 27177 [0,1,0,1,0,0|1,0,0]=3 454 B7R1.1 OCC1=CC=CO1 19996 [0,1,0,1,0,0|1,0,1]=4 455 B7R1.1 OCC1=CC=NO1 24993 [0,1,0,1,0,0|1,0,1]=4 456 B7R1.1 OCC1=COC=C1 6951 [0,1,0,1,0,0|1,0,1]=4 457 B7R1.1 OCC1=NOC=C1 24952 [0,1,0,1,0,0|1,0,1]=4 458 B7R1.1 OCC1CCCC1 3097 [0,1,0,1,0,0|0,0,2]=4 459 B7R1.1 OCC1CCCO1 7086 [0,1,0,1,0,0|1,0,1]=4 460 B7R1.1 OCC1CCNC1 15733 [0,1,0,1,0,0|1,0,1]=4 461 B7R1.1 OCC1CCNC1 15883 [0,1,0,1,0,0|1,0,1]=4 462 B7R1.1 OCC1CCOC1 20510 [0,1,0,1,0,0|1,0,1]=4 463 B7R1.1 OC[C@@H]1CCCN1 6910 [0,1,0,1,0,0|1,0,1]=4 464 B7R1.1 OC[C@@H]1CCCO1 26288 [0,1,0,1,0,0|1,0,1]=4 465 B7R1.1 OC[C@@H]1CCNC1 18724 [0,1,0,1,0,0|1,0,1]=4 466 B7R1.1 OC[C@H]1CCCN1 6912 [0,1,0,1,0,0|1,0,1]=4 467 B7R1.1 OC[C@H]1CCCO1 26287 [0,1,0,1,0,0|1,0,1]=4 468 B7R1.1 OC[C@H]1CCNC1 18723 [0,1,0,1,0,0|1,0,1]=4 469 B7R1.1 SCC1=CC=CO1 10566 [0,1,0,1,0,0|1,0,1]=4 470 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|0,0,2]=4 471 B7R1.2 CC1=CC=C(O)O1 22254 [0,1,0,1,0,0|0,0,2]=4 472 B7R1.2 CN1CCC(O)C1 14117 [0,1,0,1,0,0|0,0,2]=4 473 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,1,0,1,0,0|0,0,2]=4 474 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|2,0,0]=4 475 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,1,0,1,0,0|0,0,2]=4 476 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,1,0,1,0,0|0,0,2]=4 477 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,1,0,1,0,0|0,0,2]=4 478 B7R1.2 O=C1C=C(O)CO1 21770 [0,1,0,1,0,0|1,0,1]=4 479 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|0,0,1]=3 480 B7R1.2 O=C1C=CC(O)O1 25366 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|1,0,1]=4 482 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|1,0,1]=4 483 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|1,0,1]=4 484 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|1,0,1]=4 485 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|1,0,1]=4 486 B7R1.3 OC1CCCCN1 6787 [0,1,0,1,0,0|0,0,2]=4 487 B7R1.3 OC1CCCNC1 6782 [0,1,0,1,0,0|0,0,2]=4 488 B7R1.3 OC1CCCNC1 6818 [0,1,0,1,0,0|0,0,2]=4 489 B7R1.3 OC1CCCOC1 20064 [0,1,0,1,0,0|0,0,2]=4 490 B7R1.3 OC1CCNCC1 6780 [0,1,0,1,0,0|0,0,2]=4 491 B7R1.3 OC1CCNCC1 7714 [0,1,0,1,0,0|0,0,2]=4 492 B7R1.3 OC1CCOCC1 10170 [0,1,0,1,0,0|0,0,2]=4 493 B7R1.3 O[C@@H]1CCCNC1 11310 [0,1,0,1,0,0|0,0,2]=4 494 B7R1.3 O[C@@H]1CCCNC1 24363 [0,1,0,1,0,0|0,0,2]=4 495 B7R1.3 O[C@@H]1CCCOC1 24398 [0,1,0,1,0,0|0,0,2]=4 496 B7R1.3 O[C@H]1CCCNC1 11309 [0,1,0,1,0,0|0,0,2]=4 497 B7R1.3 O[C@H]1CCCNC1 24364 [0,1,0,1,0,0|0,0,2]=4 498 B7R1.3 O[C@H]1CCCOC1 24399 [0,1,0,1,0,0|0,0,2]=4 499 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|2,0,0]=4 500 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|2,0,0]=4 501 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|2,0,0]=4 502 B7R1.4 NC1CCSC1=O 26584 [0,1,0,1,0,0|2,0,0]=4 503 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,1,0,1,0,0|0,0,2]=4 504 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,1,0,0|2,0,0]=4 505 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|2,0,0]=4 506 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,1,0,1,0,0|0,0,2]=4 507 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|2,0,0]=4 508 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,1,0,0|1,0,0]=3 509 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|2,0,0]=4 510 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,1,0,0|1,0,1]=4 511 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,1,0,0|1,0,0]=3 512 B7R1.25 CC1(C=O)COC1 24599 [0,1,0,1,0,0|2,0,0]=4 513 B7R1.18 O=C(O)C1CCC1 14139 [0,1,0,1,0,0|2,0,0]=4 514 B7R1.18 O=C(O)C1CCN1 19101 [0,1,0,1,0,0|2,0,0]=4 515 B7R1.18 O=C(O)C1CCN1 24713 [0,1,0,1,0,0|2,0,0]=4 516 B7R1.18 O=C(O)C1CCO1 18479 [0,1,0,1,0,0|1,0,0]=3 517 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,1,0,1,0,0|2,0,0]=4 518 B7R1.19 CC1(C(=O)O)CC1 16037 [0,1,0,1,0,0|2,0,0]=4 519 B7R1.19 NC1(C(=O)O)CC1 11063 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.19 NC1(C(=O)O)CC1 13872 [0,1,0,1,0,0|2,0,0]=4 521 B7R1.19 NC1(C(=O)O)CC1 13873 [0,1,0,1,0,0|2,0,0]=4 522 B7R1.19 O=C(O)C1(O)CC1 12465 [0,1,0,1,0,0|1,0,0]=3 523 B7R1.14 CC1(O)CCCC1 29357 [0,1,0,1,0,0|0,0,2]=4 524 B7R1.29 OCC1(CO)CC1 15258 [0,1,0,1,0,0|1,0,1]=4 525 B7R2.13 C1OCC2OC12 26470 [0,0,0,2,0,0|1,0,1]=4