0 B7R1.2 BrC1=CC=C(Br)O1 20252 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.2 CC1=CC=C(Br)O1 36047 [0,0,0,0,0,0|2,0,2]=4 3 B7R1.2 CC1=CC=C(O)O1 22254 [0,0,0,0,0,0|1,0,3]=4 4 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,0,0,0|1,0,1]=2 5 B7R1.2 CC1=NOC(=O)N1 22560 [0,0,0,0,0,0|4,0,0]=4 6 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,0,0,0|3,0,1]=4 7 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,0,0,0|2,0,1]=3 8 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,0,0,0|3,0,0]=3 9 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,0,0,0|1,0,1]=2 10 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,0,0,0|2,0,1]=3 11 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,0,0,0|2,0,1]=3 12 B7R1.2 NC1=NNC(=O)N1 17706 [0,0,0,0,0,0|4,0,0]=4 13 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,0,0,0|3,0,1]=4 14 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,0,0,0|3,0,1]=4 15 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,0,0,0|3,0,1]=4 16 B7R1.2 O=C1C=C(O)CO1 21770 [0,0,0,0,0,0|2,0,1]=3 17 B7R1.2 O=C1C=CC(=O)O1 16845 [0,0,0,0,0,0|0,0,2]=2 18 B7R1.2 O=C1C=CC(O)O1 25366 [0,0,0,0,0,0|0,0,4]=4 19 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,0,0,0|2,0,2]=4 20 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,0,0,0|1,0,0]=1 21 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,0,0,0|0,0,0]=0 22 B7R1.2 O=C1CSC(=O)N1 17487 [0,0,0,0,0,0|2,0,0]=2 23 B7R1.2 O=C1CSC(=S)N1 15741 [0,0,0,0,0,0|2,1,0]=3 24 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,0,0,0|2,0,2]=4 25 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,0,0,0|2,0,2]=4 26 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,0,0,0|2,1,1]=4 27 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,0,0,0|2,0,2]=4 28 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,0,0,0|2,0,2]=4 29 B7R1.2 OC1=CC=C(O)O1 22253 [0,0,0,0,0,0|0,0,4]=4 30 B6R1.2 BrC1=CC=CO1 6929 [1,0,0,0,0,0|1,0,2]=4 31 B6R1.2 BrC1=CCCC1 29715 [1,0,0,0,0,0|2,0,1]=4 32 B6R1.2 CC1=CC=CO1 11230 [1,0,0,0,0,0|1,0,2]=4 33 B6R1.2 CC1=NCCC1 9412 [1,0,0,0,0,0|2,0,1]=4 34 B6R1.2 CC1CCCO1 10841 [1,0,0,0,0,0|1,0,2]=4 35 B6R1.2 NC1=NCCC1 32058 [1,0,0,0,0,0|2,0,1]=4 36 B6R1.2 O=C1C=CCC1 9803 [1,0,0,0,0,0|1,0,0]=2 37 B6R1.2 O=C1C=CCN1 23871 [1,0,0,0,0,0|2,0,0]=3 38 B6R1.2 O=C1C=CNN1 23624 [1,0,0,0,0,0|3,0,0]=4 39 B6R1.2 O=C1C=CON1 27643 [1,0,0,0,0,0|3,0,0]=4 40 B6R1.2 O=C1C=CSN1 20292 [1,0,0,0,0,0|3,0,0]=4 41 B6R1.2 O=C1CC=CC1 12654 [1,0,0,0,0,0|1,0,1]=3 42 B6R1.2 O=C1CC=NN1 23623 [1,0,0,0,0,0|2,0,1]=4 43 B6R1.2 O=C1CCCC1 30304 [1,0,0,0,0,0|1,0,1]=3 44 B6R1.2 O=C1CCCN1 19110 [1,0,0,0,0,0|1,0,1]=3 45 B6R1.2 O=C1CCNC1 21931 [1,0,0,0,0,0|2,0,0]=3 46 B6R1.2 O=C1CCOC1 15127 [1,0,0,0,0,0|2,0,0]=3 47 B6R1.2 O=C1CCSC1 5575 [1,0,0,0,0,0|2,0,0]=3 48 B6R1.2 O=C1CNCN1 23395 [1,0,0,0,0,0|2,0,1]=4 49 B6R1.2 O=C1NC=CN1 18114 [1,0,0,0,0,0|2,0,1]=4 50 B6R1.2 O=C1NCCO1 8624 [1,0,0,0,0,0|1,0,1]=3 51 B6R1.2 O=C1NCCS1 14582 [1,0,0,0,0,0|1,1,1]=4 52 B6R1.2 O=S1CCCC1 12544 [1,0,0,0,0,0|2,0,1]=4 53 B6R1.2 O=S1OCCO1 1901 [1,0,0,0,0,0|2,0,1]=4 54 B6R1.2 OC1=NNCC1 44776 [1,0,0,0,0,0|2,0,1]=4 55 B6R1.2 S=C1CCCN1 20272 [1,0,0,0,0,0|1,1,1]=4 56 B6R1.2 SC1=NC=CO1 24604 [1,0,0,0,0,0|1,1,1]=4 57 B8R1.1 CC1=CC=C(C=O)O1 9971 [0,1,0,0,0,0|1,0,2]=4 58 B8R1.1 COC1=CC(=O)NC1 26246 [0,1,0,0,0,0|2,0,1]=4 59 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,0,0,0|1,0,2]=4 60 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,0,0,0|0,0,2]=3 61 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,0,0,0|2,0,1]=4 62 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,0,0,0|1,0,2]=4 63 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,0,0,0|0,0,2]=3 64 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,0,0,0|2,0,1]=4 65 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,0,0,0|1,0,2]=4 66 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,0,0,0|0,0,2]=3 67 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,0,0,0|1,0,2]=4 68 B8R1.1 O=CC1=CC=C(Br)O1 27066 [0,1,0,0,0,0|1,0,2]=4 69 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,1,0,0,0,0|2,0,1]=4 70 B8R1.18 CC1=CC(=O)OC1=O 35240 [0,1,0,0,0,0|0,0,2]=3 71 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,0,0,0|0,0,0]=1 72 B8R1.18 O=C1CC(Br)C(=O)N1 2378 [0,1,0,0,0,0|1,0,0]=2 73 B8R1.18 O=C1CC(O)C(=O)N1 24503 [0,1,0,0,0,0|1,0,0]=2 74 B8R1.18 O=C1C[C@H](O)C(=O)N1 24502 [0,1,0,0,0,0|1,0,0]=2 75 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,0,0,0|3,0,0]=4 76 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,0,0,0|1,0,0]=2 77 B8R1.50 CN1C(=O)N=NC1=O 20262 [0,1,0,0,0,0|3,0,0]=4 78 B8R1.50 NC1=C(O)COC1=O 35510 [0,1,0,0,0,0|2,0,1]=4 79 B8R1.50 O=C1CCC(=O)N1Cl 13763 [0,1,0,0,0,0|1,0,0]=2 80 B8R1.50 O=C1CCC(=O)N1I 12908 [0,1,0,0,0,0|1,0,0]=2 81 B8R1.50 O=C1CCC(=O)N1O 10972 [0,1,0,0,0,0|1,0,0]=2 82 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,1,0,0,0,0|2,0,1]=4 83 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,1,0,0,0,0|1,0,1]=3 84 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.1 CCOC(=O)CF 23757 [0,0,1,0,0,0|2,0,1]=4 86 B6R0.1 CCOC(=O)CN 10926 [0,0,1,0,0,0|2,0,1]=4 87 B6R0.1 COC(=O)NC=O 23790 [0,0,1,0,0,0|2,0,0]=3 88 B6R0.1 COC(=O)\C=C\F 12658 [0,0,1,0,0,0|3,0,0]=4 89 B6R0.1 COC(=O)\C=C\I 11669 [0,0,1,0,0,0|3,0,0]=4 90 B6R0.2 CC(=O)NC(=N)N 3986 [0,0,1,0,0,0|3,0,0]=4 91 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,1,0,0,0|2,0,0]=3 92 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,1,0,0,0|3,0,0]=4 93 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,1,0,0,0|3,0,0]=4 94 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,1,0,0,0|2,0,1]=4 95 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,1,0,0,0|3,0,0]=4 96 B6R0.4 C#CCCC(=O)O 32190 [0,0,1,0,0,0|1,0,1]=3 97 B6R0.4 C=CCCC(=O)O 20009 [0,0,1,0,0,0|1,0,0]=2 98 B6R0.4 C=CCOC(=O)Cl 20427 [0,0,1,0,0,0|3,0,0]=4 99 B6R0.4 CC(=O)CCCCl 17207 [0,0,1,0,0,0|2,0,1]=4 100 B6R0.4 CCCCC(=O)Cl 21358 [0,0,1,0,0,0|2,0,1]=4 101 B6R0.4 CCCCC(=O)[O-] 27064 [0,0,1,0,0,0|1,0,2]=4 102 B6R0.4 CCNCC(=O)O 23122 [0,0,1,0,0,0|2,0,1]=4 103 B6R0.4 O=C(Cl)CCCCl 32347 [0,0,1,0,0,0|2,0,1]=4 104 B6R0.4 O=C(O)CCCBr 3754 [0,0,1,0,0,0|1,0,1]=3 105 B6R0.4 O=C(O)CCCS 36247 [0,0,1,0,0,0|0,1,1]=3 106 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,0,1,0|2,0,1]=4 107 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,0,0,1|3,0,0]=4 108 B8R1.3 O=C1C=CC(=O)C=C1 14592 [0,0,0,0,0,1|1,0,2]=4 109 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,0,0,1|1,0,0]=2 110 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,0,0,1|1,0,0]=2 111 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,0,0,1|1,0,2]=4 112 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,0,0,1|1,0,2]=4 113 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,0,0,1|1,0,2]=4 114 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,0,0,1|3,0,0]=4 115 B8R1.4 NC1=CC(=O)CCC1 14449 [0,0,0,0,0,1|2,0,0]=3 116 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,0,0,1|2,0,1]=4 117 B8R1.4 O=C1C=CNC(=O)N1 14135 [0,0,0,0,0,1|1,0,2]=4 118 B8R1.4 O=C1C=CNC(=O)N1 35602 [0,0,0,0,0,1|1,0,2]=4 119 B8R1.4 O=C1C=NNC(=O)N1 20340 [0,0,0,0,0,1|2,0,1]=4 120 B8R1.4 O=C1CCCC(=O)C1 11104 [0,0,0,0,0,1|1,0,0]=2 121 B8R1.4 O=C1CCCC(=O)O1 36227 [0,0,0,0,0,1|0,0,0]=1 122 B8R1.4 O=C1CCNC(=O)C1 22543 [0,0,0,0,0,1|1,0,0]=2 123 B8R1.4 O=C1CCNC(=O)N1 35825 [0,0,0,0,0,1|1,0,0]=2 124 B8R1.4 O=C1CNCC(=O)N1 22665 [0,0,0,0,0,1|1,0,0]=2 125 B8R1.4 O=C1COCC(=O)C1 23922 [0,0,0,0,0,1|1,0,0]=2 126 B8R1.4 O=C1COCC(=O)O1 24329 [0,0,0,0,0,1|0,0,0]=1 127 B5R0.1 CC(C)=CC=O 3075 [1,0,1,0,0,0|2,0,0]=4 128 B5R0.1 CCCC(=O)Cl 13241 [1,0,1,0,0,0|1,0,1]=4 129 B5R0.1 CCOC(C)=N 2020 [1,0,1,0,0,0|1,0,1]=4 130 B5R0.1 CNCC(=O)O 10995 [1,0,1,0,0,0|1,0,1]=4 131 B5R0.1 N#CCC(=O)O 20139 [1,0,1,0,0,0|1,0,1]=4 132 B5R0.1 NCCC(=O)O 10996 [1,0,1,0,0,0|1,0,0]=3 133 B5R0.1 NCCC(N)=O 18936 [1,0,1,0,0,0|2,0,0]=4 134 B5R0.1 O=C(Cl)CCBr 31904 [1,0,1,0,0,0|2,0,0]=4 135 B5R0.1 O=C(Cl)CCCl 13691 [1,0,1,0,0,0|2,0,0]=4 136 B5R0.1 O=C(O)CCCl 13689 [1,0,1,0,0,0|1,0,0]=3 137 B5R0.1 O=C(O)CCO 12598 [1,0,1,0,0,0|0,0,1]=3 138 B5R0.1 O=C(O)CCS 36422 [1,0,1,0,0,0|0,1,0]=3 139 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,1,0,0,0|1,0,1]=4 140 B5R0.1 O=C(O)\C=C\I 11671 [1,0,1,0,0,0|1,0,1]=4 141 B5R0.2 COCCC=O 24309 [1,0,1,0,0,0|2,0,0]=4 142 B5R0.3 C=CC(=O)CBr 13741 [1,0,1,0,0,0|2,0,0]=4 143 B5R0.3 C=CC(=O)CO 32353 [1,0,1,0,0,0|2,0,0]=4 144 B5R0.3 COC(=O)CN 10899 [1,0,1,0,0,0|1,0,1]=4 145 B5R0.3 COC(=O)CS 10788 [1,0,1,0,0,0|1,0,1]=4 146 B5R1.1 C1=COC=N1 8626 [2,0,0,0,0,0|1,0,1]=4 147 B5R1.1 C1=COCC1 12854 [2,0,0,0,0,0|0,0,2]=4 148 B5R1.1 C1=NCCO1 24989 [2,0,0,0,0,0|1,0,1]=4 149 B5R1.1 C1=NCCO1 8622 [2,0,0,0,0,0|1,0,1]=4 150 B5R1.1 C1CCOC1 12766 [2,0,0,0,0,0|0,0,2]=4 151 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,1,0,0,0|1,0,0]=3 152 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,1,0,0,0|2,0,0]=4 153 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,1,0,0,0|2,0,0]=4 154 B7R0.2 COC(=O)NC(N)=O 12458 [0,1,1,0,0,0|2,0,0]=4 155 B7R0.3 C=CCOC(=O)OC 26330 [0,1,1,0,0,0|2,0,0]=4 156 B7R0.3 COC(=O)CCC=O 29717 [0,1,1,0,0,0|2,0,0]=4 157 B7R0.5 CCOC(=O)C(C)F 13697 [0,1,1,0,0,0|1,0,1]=4 158 B7R0.5 CCOC(=O)C(C)N 10928 [0,1,1,0,0,0|1,0,1]=4 159 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,1,1,0,0,0|1,0,1]=4 160 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,1,1,0,0,0|1,0,1]=4 161 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,1,1,0,0,0|1,0,1]=4 162 B7R0.7 CCOC(=O)CCBr 25427 [0,1,1,0,0,0|1,0,1]=4 163 B7R0.7 CCOC(=O)CCN 10927 [0,1,1,0,0,0|1,0,1]=4 164 B7R0.7 CCOC(=O)CNC 10917 [0,1,1,0,0,0|1,0,1]=4 165 B7R0.7 CCOC(=O)N=C=O 35995 [0,1,1,0,0,0|1,0,1]=4 166 B7R0.7 CCOC(=O)\C=C\I 11670 [0,1,1,0,0,0|2,0,0]=4 167 B7R0.7 O=CCC(=O)CC=O 24228 [0,1,1,0,0,0|1,0,1]=4 168 B7R0.4 C#CCCCC(=O)O 35033 [0,1,1,0,0,0|1,0,1]=4 169 B7R0.4 C=CCNCC(=O)O 22903 [0,1,1,0,0,0|1,0,0]=3 170 B7R0.4 NCCCCC(=O)O 18964 [0,1,1,0,0,0|1,0,1]=4 171 B7R0.4 NCCCCC(=O)O 31880 [0,1,1,0,0,0|1,0,1]=4 172 B7R0.4 O=C(O)CCCCBr 3843 [0,1,1,0,0,0|1,0,1]=4 173 B7R0.6 C=C(C)CCC(C)=O 25282 [0,1,1,0,0,0|2,0,0]=4 174 B7R0.6 CC(=O)CCC(=O)O 11206 [0,1,1,0,0,0|0,0,0]=2 175 B7R0.6 CC(=O)CNC(C)=O 16497 [0,1,1,0,0,0|2,0,0]=4 176 B7R0.6 CC(=O)NCC(=O)O 8849 [0,1,1,0,0,0|1,0,0]=3 177 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,1,1,0,0,0|2,0,0]=4 178 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,1,1,0,0,0|2,0,0]=4 179 B7R0.6 O=C(O)C#CC(=O)O 13735 [0,1,1,0,0,0|0,0,2]=4 180 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,1,1,0,0,0|1,0,0]=3 181 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,1,1,0,0,0|0,0,2]=4 182 B7R1.1 O=CC1=CC=CO1 24739 [1,1,0,0,0,0|0,0,2]=4 183 B7R1.1 O=CC1=NC=CO1 17600 [1,1,0,0,0,0|1,0,1]=4 184 B7R1.1 O=CC1CCCO1 27177 [1,1,0,0,0,0|0,0,2]=4 185 B7R1.4 CC1CCNC1=O 18075 [1,1,0,0,0,0|1,0,1]=4 186 B7R1.4 CC1OCCC1=O 7120 [1,1,0,0,0,0|2,0,0]=4 187 B7R1.4 CN1CCCC1=O 17618 [1,1,0,0,0,0|1,0,1]=4 188 B7R1.4 NC1CCOC1=O 6982 [1,1,0,0,0,0|0,0,1]=3 189 B7R1.4 NC1CCSC1=O 26584 [1,1,0,0,0,0|0,1,1]=4 190 B7R1.4 NN1CCCC1=O 26204 [1,1,0,0,0,0|1,0,1]=4 191 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,1,0,0,0,0|1,0,1]=4 192 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,1,0,0,0,0|0,0,1]=3 193 B7R1.4 N[C@@H]1CONC1=O 5763 [1,1,0,0,0,0|2,0,0]=4 194 B7R1.4 N[C@H]1CCOC1=O 13830 [1,1,0,0,0,0|0,0,1]=3 195 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,1,0,0,0,0|1,0,1]=4 196 B7R1.4 O=C1OCCC1Br 10714 [1,1,0,0,0,0|0,0,1]=3 197 B7R1.14 O=S1(=O)CCCO1 25432 [1,1,0,0,0,0|1,0,1]=4 198 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,1,0,0,0,1|1,0,1]=4 199 B9R1.10 O=C1CCS(=O)(=O)CC1 18746 [0,1,0,0,0,1|2,0,0]=4 200 B9R1.3 CC1C(=O)CCCC1=O 15384 [0,1,0,0,0,1|1,0,0]=3 201 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,1,0,0,0,1|1,0,0]=3 202 B9R1.21 O=CC1=CC=C(C=O)O1 22669 [0,2,0,0,0,0|0,0,2]=4 203 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,2,0,0,0,0|0,0,2]=4 204 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,2,0,0,0,0|0,0,2]=4 205 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,2,0,0,0,0|1,0,1]=4 206 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,2,0,0,0,0|1,0,1]=4 207 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,2,0,0,0,0|0,0,1]=3 208 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,2,0,0,0,0|1,0,1]=4 209 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,2,0,0,0,0|0,0,1]=3 210 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,2,0,0,0,0|1,0,1]=4 211 B9R1.37 CC1=C(C)C(=O)OC1=O 17647 [0,2,0,0,0,0|0,0,2]=4 212 B9R1.38 CC1(C)OC(=O)NC1=O 8629 [0,2,0,0,0,0|2,0,0]=4 213 B9R1.27 CCC1C(=O)CCC1=O 35624 [0,2,0,0,0,0|1,0,0]=3 214 B7R1.3 O=C1CCCCO1 20208 [0,0,1,1,0,0|1,0,1]=4 215 B7R1.18 O=C(O)C1CCC1 14139 [0,0,1,1,0,0|1,0,1]=4 216 B7R1.18 O=C(O)C1CCN1 19101 [0,0,1,1,0,0|1,0,1]=4 217 B7R1.18 O=C(O)C1CCN1 24713 [0,0,1,1,0,0|1,0,1]=4 218 B7R1.18 O=C(O)C1CCO1 18479 [0,0,1,1,0,0|0,0,2]=4 219 B7R1.18 O=C(O)C1CNC1 10160 [0,0,1,1,0,0|2,0,0]=4 220 B7R1.18 O=C(O)C1CNC1 30447 [0,0,1,1,0,0|2,0,0]=4 221 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,1,1,0,0|1,0,1]=4 222 B9R2.25 O=C1OC(=O)C2CC12 18320 [0,0,0,1,0,1|0,0,0]=2 223 B5R0.5 C=C(C)C(=C)C 36156 [0,0,1,0,1,0|2,0,0]=4 224 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,1,0,1,0|2,0,0]=4 225 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,1,0,1,0|2,0,0]=4 226 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,1,0,1,0|2,0,0]=4 227 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,1,0,1,0|2,0,0]=4 228 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,1,0,1,0|2,0,0]=4 229 B5R0.5 CC(=O)C(=O)O 18177 [0,0,1,0,1,0|1,0,0]=3 230 B5R0.5 CC(=O)C(C)Br 12679 [0,0,1,0,1,0|1,0,1]=4 231 B5R0.5 NC(=O)C(N)=O 17273 [0,0,1,0,1,0|2,0,0]=4 232 B5R0.5 O=C(O)C(=O)O 17416 [0,0,1,0,1,0|2,0,0]=4 233 B5R0.5 O=C(O)C(=O)O 22393 [0,0,1,0,1,0|2,0,0]=4 234 B5R1.2 O=C1CCC1 9021 [1,0,0,0,1,0|0,0,1]=3 235 B5R1.2 O=C1CCO1 2546 [1,0,0,0,1,0|0,0,0]=2 236 B5R1.2 O=C1COC1 15880 [1,0,0,0,1,0|1,0,1]=4 237 B5R1.2 O=C1CSC1 25389 [1,0,0,0,1,0|1,0,1]=4 238 B9R1.48 O=C1CCCCC(=O)C1 20261 [0,0,0,0,0,2|1,0,0]=3