0 B6R0.2 CC(=O)NC(=N)N 3986 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.2 CC(N)CN(C)C 21318 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,0,0|2,0,0]=2 10 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,0,0,0,0,0|1,0,2]=3 13 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.2 C[C@H](N)CN(C)C 31826 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,0,0,0,0,0|1,0,2]=3 16 B6R0.2 C[SiH](C)O[SiH](C)C 25434 [0,0,0,0,0,0|2,2,0]=4 17 B6R0.2 NC(=O)C[N+](=O)[O-] 33395 [0,0,0,0,0,0|4,0,0]=4 18 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,0,0,0,0|3,0,1]=4 19 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.1 C#CCC(C)O 26123 [1,0,0,0,0,0|1,0,2]=4 21 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.1 CC(=O)\C=N\O 13359 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CC(=O)\C=N\O 31878 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CC(Br)CCBr 3866 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 CC(C)=CC=O 3075 [1,0,0,0,0,0|0,0,2]=3 27 B5R0.1 CC(C)=CCBr 35170 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 CC(C)CCI 3950 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 CC(C)CNN 18739 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.1 CC(C)N=C=S 16501 [1,0,0,0,0,0|1,1,1]=4 31 B5R0.1 CC(N)CCO 29198 [1,0,0,0,0,0|1,0,2]=4 32 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|0,0,2]=3 37 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|0,0,2]=3 38 B5R0.1 CCNC(C)C 10283 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|2,1,0]=4 40 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|1,1,0]=3 42 B5R0.1 CN(C)CC=O 26115 [1,0,0,0,0,0|1,0,0]=2 43 B5R0.1 CN(C)CCS 35662 [1,0,0,0,0,0|1,1,1]=4 44 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|2,0,0]=3 46 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|2,0,0]=3 47 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|1,0,2]=4 49 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|1,0,2]=4 50 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|2,0,0]=3 53 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|2,0,0]=3 55 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|2,0,0]=3 56 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|2,0,0]=3 57 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|2,0,0]=3 58 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|3,0,0]=4 59 B7R0.2 C=CC(=O)NC(C)C 35024 [0,1,0,0,0,0|1,0,1]=3 60 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|1,0,1]=3 61 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,1,0,0,0,0|1,0,1]=3 62 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,1,0,0,0,0|1,0,1]=3 63 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,0,0,0,0|1,0,0]=2 64 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|1,0,1]=3 65 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|2,0,0]=3 67 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|1,0,0]=2 68 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|1,0,0]=2 69 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|1,0,2]=4 70 B7R0.2 CN(C)CC(O)CO 32210 [0,1,0,0,0,0|1,0,2]=4 71 B7R0.2 CN(C)C[C@@H](O)CO 25206 [0,1,0,0,0,0|1,0,2]=4 72 B7R0.2 CN(C)C[C@H](O)CO 25208 [0,1,0,0,0,0|1,0,2]=4 73 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,1,0,0,0,0|0,0,2]=3 74 B7R0.2 COC(=O)C=C(C)C 35911 [0,1,0,0,0,0|0,0,2]=3 75 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|1,0,1]=3 76 B7R0.2 COC(=O)CC(N)=S 16742 [0,1,0,0,0,0|2,0,1]=4 77 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,0,0,0,0|1,0,0]=2 78 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,0,0,0,0|1,0,0]=2 79 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,1,0,0,0,0|1,0,2]=4 80 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|2,0,0]=3 81 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|2,0,0]=3 82 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|2,0,0]=3 83 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|2,0,0]=3 84 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,0,0|0,0,0]=1 85 B7R0.9 CC(C)(C)CB(O)O 29491 [0,1,0,0,0,0|2,0,1]=4 86 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,0,0|1,0,0]=2 87 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,0,0|1,0,0]=2 88 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,1,0,0,0,0|2,0,0]=3 89 B7R0.9 CC(O)CC(C)(C)O 35284 [0,1,0,0,0,0|0,0,2]=3 90 B7R0.9 CC(O)C[N+](C)(C)C 44871 [0,1,0,0,0,0|1,0,2]=4 91 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,0,0|3,0,0]=4 92 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,0|1,0,1]=3 93 B7R0.16 CC(C)C(N)B(O)O 33617 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.16 CC(C)P(Cl)C(C)C 6476 [0,1,0,0,0,0|2,0,1]=4 95 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,0|1,0,0]=2 97 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,0|1,0,0]=2 98 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,0|1,0,0]=2 99 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,0,0|1,0,0]=2 100 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,0|1,0,0]=2 101 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,0|2,0,0]=3 102 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,0|2,0,0]=3 103 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,0|2,0,1]=4 104 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,0|2,0,0]=3 105 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,0|2,0,0]=3 106 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,0|2,0,0]=3 107 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|0,0,2]=3 108 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,1,0,0|1,0,2]=4 109 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|1,0,0]=2 110 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|2,0,0]=3 111 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|1,0,0]=2 112 B7R1.2 CN1CCC(N)C1 15706 [0,0,0,1,0,0|2,0,1]=4 113 B7R1.2 CN1CCC(O)C1 14117 [0,0,0,1,0,0|1,0,2]=4 114 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,0,0,1,0,0|1,0,2]=4 115 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|1,0,0]=2 116 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|2,0,0]=3 117 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|2,0,0]=3 118 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,0|2,0,0]=3 119 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,0,0,1,0,0|1,0,2]=4 120 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,0,0,1,0,0|1,0,2]=4 121 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|2,0,0]=3 122 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,0,0,1,0,0|1,0,2]=4 123 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|2,0,0]=3 124 B7R1.2 O=C1C=CC(O)C1 27265 [0,0,0,1,0,0|1,0,2]=4 125 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|2,0,0]=3 126 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,1,0,0|2,0,1]=4 127 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,1,0,0|2,0,1]=4 128 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,0|2,0,0]=3 129 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|2,0,0]=3 130 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,0|2,0,0]=3 131 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,0|2,0,0]=3 132 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|2,0,0]=3 133 B7R1.16 O=S1(=O)CC(Br)C1 25941 [0,0,0,1,0,0|3,0,0]=4 134 B7R1.16 O=S1(=O)CC(Cl)C1 25940 [0,0,0,1,0,0|3,0,0]=4 135 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|1,0,0]=2 136 B5R0.5 C=C(C)C(=C)C 36156 [0,0,0,0,1,0|1,0,2]=4 137 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,0,0,1,0|1,0,2]=4 138 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,0,0,1,0|1,0,2]=4 139 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,0,0,1,0|1,0,2]=4 140 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,0,0,1,0|1,0,2]=4 141 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,0,0,1,0|1,0,2]=4 142 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,1,0|2,0,1]=4 143 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,1,0|1,0,0]=2 144 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,1,0|2,0,0]=3 145 B5R0.5 CC(Br)C(C)Br 12534 [0,0,0,0,1,0|2,0,1]=4 146 B5R0.5 CC(C)B(O)O 7987 [0,0,0,0,1,0|2,0,1]=4 147 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,1,0|1,0,0]=2 148 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,1,0|0,0,2]=3 149 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,1,0|1,0,0]=2 150 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,1,0|2,0,0]=3 151 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,1,0|2,0,0]=3 152 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,1,0|2,0,0]=3 153 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,1,0|2,0,0]=3 154 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,1,0|2,0,0]=3 155 B5R0.5 CN(C)C(=N)N 19198 [0,0,0,0,1,0|3,0,0]=4 156 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,1,0|2,0,0]=3 157 B5R0.5 CN(C)C(=S)Cl 35206 [0,0,0,0,1,0|2,1,0]=4 158 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,1,0|2,0,0]=3 159 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,1,0|2,0,0]=3 160 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,1,0|2,0,0]=3 161 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,1,0|2,0,0]=3 162 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,1,0|2,0,0]=3 163 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,1,0|2,0,0]=3 164 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,1,0|2,0,0]=3 165 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,1,0|2,0,0]=3 166 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,1,0|2,0,0]=3 167 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [0,0,0,0,1,0|3,0,0]=4 168 B5R0.5 O=C(O)C(F)F 12637 [0,0,0,0,1,0|3,0,0]=4 169 B5R0.5 O=C([O-])C(Cl)Cl 27176 [0,0,0,0,1,0|3,0,0]=4 170 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,1,0|2,0,0]=3 171 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,1|0,0,2]=3 172 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,1|2,0,1]=4 173 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,1|1,0,1]=3 174 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,1|2,0,1]=4 175 B7R0.6 CC(=O)NNC(C)=O 23969 [0,0,0,0,0,1|2,0,1]=4 176 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,1|2,0,1]=4 177 B7R0.6 CC(C)CCB(O)O 29488 [0,0,0,0,0,1|2,0,1]=4 178 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,1|1,0,0]=2 179 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,0,0,0,0,1|2,0,0]=3 180 B7R0.6 CP(C)CCP(C)C 6482 [0,0,0,0,0,1|3,0,0]=4 181 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,0,0,0,0,1|1,0,2]=4 182 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,1|2,0,0]=3 183 B7R0.6 O=C([O-])CSC(F)F 30267 [0,0,0,0,0,1|3,0,0]=4 184 B4R0.1 C#CC(C)=O 2024 [2,0,0,0,0,0|0,0,2]=4 185 B4R0.1 C=C(C)CCl 20429 [2,0,0,0,0,0|2,0,0]=4 186 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,0]=3 187 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|1,0,1]=4 188 B4R0.1 CC(C)CI 3951 [2,0,0,0,0,0|1,0,0]=3 189 B4R0.1 CC(C)NN 26972 [2,0,0,0,0,0|2,0,0]=4 190 B4R0.1 CC(O)CBr 12555 [2,0,0,0,0,0|2,0,0]=4 191 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|0,0,1]=3 192 B4R0.1 CCC(C)Br 3753 [2,0,0,0,0,0|1,0,0]=3 193 B4R0.1 CCC(C)I 3940 [2,0,0,0,0,0|1,0,0]=3 194 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|1,0,0]=3 195 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,0]=3 196 B4R0.1 CCN(C)C 10322 [2,0,0,0,0,0|1,0,0]=3 197 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|2,0,0]=4 198 B4R0.1 CC[C@@H](C)N 6741 [2,0,0,0,0,0|1,0,0]=3 199 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|1,0,0]=3 200 B4R0.1 CC[C@H](C)N 6743 [2,0,0,0,0,0|1,0,0]=3 201 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|1,0,0]=3 202 B4R0.1 CNC(C)C 10279 [2,0,0,0,0,0|1,0,0]=3 203 B4R0.1 COC(C)=N 2122 [2,0,0,0,0,0|2,0,0]=4 204 B4R0.1 C[C@@H](Cl)CO 8287 [2,0,0,0,0,0|1,0,1]=4 205 B4R0.1 C[C@@H](N)CN 29215 [2,0,0,0,0,0|2,0,0]=4 206 B4R0.1 C[C@@H](N)CO 9884 [2,0,0,0,0,0|1,0,1]=4 207 B4R0.1 C[C@@H](O)CBr 23955 [2,0,0,0,0,0|2,0,0]=4 208 B4R0.1 C[C@@H](O)CCl 14071 [2,0,0,0,0,0|2,0,0]=4 209 B4R0.1 C[C@@H](O)CI 23956 [2,0,0,0,0,0|2,0,0]=4 210 B4R0.1 C[C@@H](O)CN 5721 [2,0,0,0,0,0|2,0,0]=4 211 B4R0.1 C[C@@H](O)CO 5857 [2,0,0,0,0,0|1,0,1]=4 212 B4R0.1 C[C@H](Cl)CO 8285 [2,0,0,0,0,0|1,0,1]=4 213 B4R0.1 C[C@H](N)CN 15232 [2,0,0,0,0,0|2,0,0]=4 214 B4R0.1 C[C@H](N)CO 5710 [2,0,0,0,0,0|1,0,1]=4 215 B4R0.1 C[C@H](O)CBr 20478 [2,0,0,0,0,0|2,0,0]=4 216 B4R0.1 C[C@H](O)CCl 14072 [2,0,0,0,0,0|2,0,0]=4 217 B4R0.1 C[C@H](O)CN 5720 [2,0,0,0,0,0|2,0,0]=4 218 B4R0.1 C[C@H](O)CO 5853 [2,0,0,0,0,0|1,0,1]=4 219 B4R0.1 C\C=C(/C)Br 29073 [2,0,0,0,0,0|1,0,1]=4 220 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|2,0,0]=4 221 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|2,0,0]=4 222 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|2,0,0]=4 223 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|2,0,0]=4 224 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|2,0,0]=4 225 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|2,0,0]=4 226 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 227 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|2,0,0]=4 228 B4R0.1 [C-]#[N+]C(C)C 29396 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.2 C=CCCN 10268 [2,0,0,0,0,0|1,0,1]=4 230 B4R0.2 C=CCCN 36002 [2,0,0,0,0,0|1,0,1]=4 231 B4R0.2 C=CCCO 18909 [2,0,0,0,0,0|1,0,1]=4 232 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|1,0,1]=4 233 B4R0.2 CCCCBr 3752 [2,0,0,0,0,0|1,0,1]=4 234 B4R0.2 CCCCI 3939 [2,0,0,0,0,0|1,0,1]=4 235 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 236 B4R0.2 CCNCC 14036 [2,0,0,0,0,0|1,0,1]=4 237 B4R0.2 CCNCC 17237 [2,0,0,0,0,0|1,0,1]=4 238 B4R0.2 CC[B+]CC 26091 [2,0,0,0,0,0|1,0,1]=4 239 B4R0.2 CNCCCl 35179 [2,0,0,0,0,0|2,0,0]=4 240 B4R0.2 CNCCN 4020 [2,0,0,0,0,0|2,0,0]=4 241 B4R0.2 COCCBr 2138 [2,0,0,0,0,0|2,0,0]=4 242 B4R0.2 COCCCl 1911 [2,0,0,0,0,0|2,0,0]=4 243 B4R0.2 COCCO 35138 [2,0,0,0,0,0|2,0,0]=4 244 B4R0.2 CSCCCl 35891 [2,0,0,0,0,0|2,0,0]=4 245 B4R0.2 CSCCN 19131 [2,0,0,0,0,0|2,0,0]=4 246 B4R0.2 CSCCO 10846 [2,0,0,0,0,0|2,0,0]=4 247 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|0,0,1]=3 248 B4R0.2 C\C=C\CO 21075 [2,0,0,0,0,0|1,0,1]=4 249 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|1,0,1]=4 250 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|1,0,1]=4 251 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|1,0,1]=4 252 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 253 B6R0.1 CCC(C)CCO 35939 [1,1,0,0,0,0|0,0,2]=4 254 B6R0.1 CCOC(=N)CCl 44863 [1,1,0,0,0,0|2,0,0]=4 255 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|1,0,1]=4 256 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|1,0,1]=4 257 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|1,0,0]=3 258 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|1,0,0]=3 259 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|2,0,0]=4 260 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|0,0,1]=3 261 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,0]=3 262 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|1,0,0]=3 263 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|1,0,0]=3 264 B6R0.1 COC(C)CCO 35942 [1,1,0,0,0,0|0,0,2]=4 265 B6R0.1 C[C@H](CO)CCO 30370 [1,1,0,0,0,0|0,0,2]=4 266 B6R0.1 O=C(CBr)CCBr 35308 [1,1,0,0,0,0|1,0,0]=3 267 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,1,0,0,0,0|1,0,1]=4 268 B6R0.3 CC(C)[C@@H](N)CO 5789 [1,1,0,0,0,0|0,0,2]=4 269 B6R0.3 CC(C)[C@H](N)CO 5790 [1,1,0,0,0,0|0,0,2]=4 270 B6R0.3 CC(CN)C(=O)O 21922 [1,1,0,0,0,0|2,0,0]=4 271 B6R0.3 CC(CN)C(=O)O 30383 [1,1,0,0,0,0|2,0,0]=4 272 B6R0.3 CCC(=O)C(=O)O 24837 [1,1,0,0,0,0|1,0,1]=4 273 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,1,0,0,0,0|1,0,1]=4 274 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|1,0,0]=3 275 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|1,0,0]=3 276 B6R0.3 CCN(C)C(=O)Cl 16066 [1,1,0,0,0,0|2,0,0]=4 277 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|1,0,0]=3 278 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|1,0,0]=3 279 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|1,0,0]=3 280 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|1,0,0]=3 281 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|1,0,0]=3 282 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|1,0,0]=3 283 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|1,0,0]=3 284 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|1,0,0]=3 285 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|1,0,0]=3 286 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|1,0,0]=3 287 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|1,0,0]=3 288 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|1,0,0]=3 289 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,1,0,0,0,0|2,0,0]=4 290 B6R0.3 COC(=O)C(C)=O 35415 [1,1,0,0,0,0|1,0,1]=4 291 B6R0.3 CON(C)C(C)=O 12775 [1,1,0,0,0,0|2,0,0]=4 292 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,1,0,0,0,0|2,0,0]=4 293 B6R0.3 NC(=O)[C@@H](N)CO 26034 [1,1,0,0,0,0|2,0,0]=4 294 B6R0.3 NC(CO)C(=O)O 11003 [1,1,0,0,0,0|2,0,0]=4 295 B6R0.3 NC(CS)C(=O)O 12372 [1,1,0,0,0,0|2,0,0]=4 296 B6R0.3 NCC(N)C(=O)O 13822 [1,1,0,0,0,0|2,0,0]=4 297 B6R0.3 NCC(O)C(=O)O 23947 [1,1,0,0,0,0|2,0,0]=4 298 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,1,0,0,0,0|2,0,0]=4 299 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,1,0,0,0,0|2,0,0]=4 300 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,1,0,0,0,0|2,0,0]=4 301 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,1,0,0,0,0|2,0,0]=4 302 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,1,0,0,0,0|2,0,0]=4 303 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,1,0,0,0,0|2,0,0]=4 304 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,1,0,0,0,0|2,0,0]=4 305 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,1,0,0,0,0|2,0,0]=4 306 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,1,0,0,0,0|2,0,0]=4 307 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,1,0,0,0,0|2,0,0]=4 308 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,1,0,0,0,0|2,0,0]=4 309 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,1,0,0,0,0|2,0,0]=4 310 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,1,0,0,0,0|2,0,0]=4 311 B6R0.4 C#CCCC(=O)O 32190 [1,1,0,0,0,0|1,0,1]=4 312 B6R0.4 C=C(C)CNCC 10272 [1,1,0,0,0,0|1,0,0]=3 313 B6R0.4 C=CCCC(=O)O 20009 [1,1,0,0,0,0|1,0,1]=4 314 B6R0.4 CC(=O)CCCCl 17207 [1,1,0,0,0,0|0,0,0]=2 315 B6R0.4 CC(=O)NCCN 19141 [1,1,0,0,0,0|1,0,0]=3 316 B6R0.4 CC(=O)OCCBr 19081 [1,1,0,0,0,0|1,0,0]=3 317 B6R0.4 CC(Br)CCCBr 12546 [1,1,0,0,0,0|1,0,1]=4 318 B6R0.4 CC(C)NCCN 8612 [1,1,0,0,0,0|1,0,1]=4 319 B6R0.4 CCCCC(=O)Cl 21358 [1,1,0,0,0,0|1,0,0]=3 320 B6R0.4 CCCCC(=O)[O-] 27064 [1,1,0,0,0,0|1,0,0]=3 321 B6R0.4 CCCC[C@@H](C)N 6753 [1,1,0,0,0,0|1,0,1]=4 322 B6R0.4 CCCC[C@@H](C)O 6730 [1,1,0,0,0,0|0,0,2]=4 323 B6R0.4 CCCC[C@H](C)N 6750 [1,1,0,0,0,0|1,0,1]=4 324 B6R0.4 CCCC[C@H](C)O 6732 [1,1,0,0,0,0|0,0,2]=4 325 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|1,0,0]=3 326 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|0,0,1]=3 327 B6R0.4 CN(C)CCCCl 20698 [1,1,0,0,0,0|1,0,1]=4 328 B6R0.4 CNCCC(C)C 16229 [1,1,0,0,0,0|0,0,1]=3 329 B6R0.4 CO\C=C\C(C)=O 28206 [1,1,0,0,0,0|0,0,2]=4 330 B6R0.4 O=C(Cl)CCCCl 32347 [1,1,0,0,0,0|1,0,0]=3 331 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|1,0,0]=3 332 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|1,0,0]=3 333 B6R0.5 C=CC[Si](C)(C)C 13670 [1,1,0,0,0,0|0,1,1]=4 334 B6R0.5 CC(C)(C)CC=O 3076 [1,1,0,0,0,0|0,0,0]=2 335 B6R0.5 CC(C)(C)CCO 3096 [1,1,0,0,0,0|0,0,2]=4 336 B6R0.5 CCCP(=O)(O)O 35052 [1,1,0,0,0,0|2,0,0]=4 337 B6R0.5 CCCS(=O)(=O)Cl 24570 [1,1,0,0,0,0|2,0,0]=4 338 B6R0.5 CS(=O)(=O)CCN 35369 [1,1,0,0,0,0|2,0,0]=4 339 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,1,0|0,0,0]=2 340 B6R0.7 CC(C)(Br)C(=O)Br 18672 [0,1,0,0,1,0|1,0,0]=3 341 B6R0.7 CC(C)(C)C(=O)O 16826 [0,1,0,0,1,0|1,0,0]=3 342 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [0,1,0,0,1,0|1,0,0]=3 343 B6R0.7 CC(C)(C)C(O)=S 15276 [0,1,0,0,1,0|1,0,1]=4 344 B6R0.7 CC(C)(C)S(N)=O 9911 [0,1,0,0,1,0|2,0,0]=4 345 B6R0.7 CC(C)(C)[S@@](N)=O 6057 [0,1,0,0,1,0|2,0,0]=4 346 B6R0.7 CC(C)(C)[S@](N)=O 6058 [0,1,0,0,1,0|2,0,0]=4 347 B6R0.7 CC(C)(N)C(=O)O 16474 [0,1,0,0,1,0|1,0,0]=3 348 B6R0.7 CC(C)(N)C(N)=O 31964 [0,1,0,0,1,0|1,0,0]=3 349 B6R0.7 CC(C)S(=O)(=O)Cl 31414 [0,1,0,0,1,0|2,0,0]=4 350 B6R0.7 CC(C)S(N)(=O)=O 16612 [0,1,0,0,1,0|2,0,0]=4 351 B6R0.7 CC(F)(F)C(=O)O 35923 [0,1,0,0,1,0|2,0,0]=4 352 B6R0.7 CN(C)C(C)(C)N 31827 [0,1,0,0,1,0|2,0,0]=4 353 B6R0.7 CP(Cl)C(C)(C)C 18817 [0,1,0,0,1,0|2,0,0]=4 354 B8R0.9 CN(C)CCN(C)C=O 36059 [0,1,0,0,0,1|2,0,0]=4 355 B8R0.9 C[C@@H](CO)CC[N+](=O)[O-] 14438 [0,1,0,0,0,1|2,0,0]=4 356 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,1|1,0,0]=3 357 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,1|1,0,0]=3 358 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,1|1,0,0]=3 359 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,1|1,0,0]=3 360 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,1|1,0,0]=3 361 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,1,0,0,0,1|1,0,0]=3 362 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,1|1,0,0]=3 363 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,1|1,0,0]=3 364 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,1|1,0,0]=3 365 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,1|1,0,0]=3 366 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,1|1,0,0]=3 367 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,1,0,0,0,1|2,0,0]=4 368 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,1,0,0,0,1|2,0,0]=4 369 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,1,0,0,0,1|2,0,0]=4 370 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,1,0,0,0,1|2,0,0]=4 371 B8R0.29 CC(=O)C#C[Si](C)(C)C 16060 [0,1,0,0,0,1|0,1,1]=4 372 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,1,0,0,0,1|1,0,0]=3 373 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,1,0,0,0,1|1,0,0]=3 374 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|1,0,0]=3 375 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|1,0,0]=3 376 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|1,0,0]=3 377 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|1,0,0]=3 378 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|1,0,0]=3 379 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|1,0,0]=3 380 B8R0.2 COC(=O)C(N)C(C)=O 24594 [0,2,0,0,0,0|1,0,1]=4 381 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [0,2,0,0,0,0|0,0,0]=2 382 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O 19049 [0,2,0,0,0,0|1,0,0]=3 383 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [0,2,0,0,0,0|0,0,0]=2 384 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|1,0,0]=3 385 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|1,0,0]=3 386 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,2,0,0,0,0|2,0,0]=4 387 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [0,2,0,0,0,0|2,0,0]=4 388 B8R0.5 C#CC[C@@H](N)CC(=O)O 30075 [0,2,0,0,0,0|2,0,0]=4 389 B8R0.5 C#CC[C@H](N)CC(=O)O 30067 [0,2,0,0,0,0|2,0,0]=4 390 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [0,2,0,0,0,0|2,0,0]=4 391 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [0,2,0,0,0,0|2,0,0]=4 392 B8R0.5 CC(C)OC(=O)OCCl 28997 [0,2,0,0,0,0|1,0,0]=3 393 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,2,0,0,0,0|0,0,2]=4 394 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,2,0,0,0,0|1,0,1]=4 395 B8R0.5 CCOC(=O)C[C@@H](C)O 13859 [0,2,0,0,0,0|1,0,0]=3 396 B8R0.5 CCOC(=O)C[C@H](C)O 13963 [0,2,0,0,0,0|1,0,0]=3 397 B8R0.5 CCOC(=O)C[C@H](C)O 15560 [0,2,0,0,0,0|1,0,0]=3 398 B8R0.5 COCC(C)OC(C)=O 4049 [0,2,0,0,0,0|1,0,0]=3 399 B8R0.16 COC(CC(C)=O)OC 13759 [0,2,0,0,0,0|0,0,0]=2 400 B8R0.16 COC(CN(C)C)OC 31988 [0,2,0,0,0,0|2,0,0]=4 401 B8R0.16 CO\C(C=O)=C/N(C)C 22794 [0,2,0,0,0,0|1,0,1]=4 402 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,2,0,0,0,0|1,0,1]=4 403 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,2,0,0,0,0|1,0,1]=4 404 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,2,0,0,0,0|1,0,0]=3 405 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,2,0,0,0,0|1,0,0]=3 406 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,2,0,0,0,0|1,0,1]=4 407 B8R0.19 COC(=O)CC(O)CCl 21114 [0,2,0,0,0,0|1,0,0]=3 408 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,2,0,0,0,0|1,0,0]=3 409 B8R0.24 C=CC(=O)OC(C)(C)C 15929 [0,2,0,0,0,0|1,0,1]=4 410 B8R0.24 CC(C)(C)OC(=O)CN 11144 [0,2,0,0,0,0|1,0,0]=3 411 B8R0.24 CC(C)(C)OC(=O)CN 35328 [0,2,0,0,0,0|1,0,0]=3 412 B8R0.24 CC(C)(C)OC(=O)NN 27027 [0,2,0,0,0,0|2,0,0]=4 413 B8R0.24 CNC(=O)OC(C)(C)C 24627 [0,2,0,0,0,0|1,0,0]=3 414 B8R0.24 COC(=O)CC(F)(F)F 36177 [0,2,0,0,0,0|2,0,0]=4 415 B8R0.34 C#CC(C)(O)CC(C)C 35428 [0,2,0,0,0,0|0,0,2]=4 416 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,2,0,0,0,0|1,0,1]=4 417 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,2,0,0,0,0|1,0,0]=3 418 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,2,0,0,0,0|1,0,0]=3 419 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,2,0,0,0,0|1,0,0]=3 420 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,2,0,0,0,0|1,0,0]=3 421 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,2,0,0,0,0|1,0,0]=3 422 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,2,0,0,0,0|1,0,0]=3 423 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,2,0,0,0,0|1,0,0]=3 424 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,2,0,0,0,0|1,0,0]=3 425 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,2,0,0,0,0|1,0,0]=3 426 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|1,0,1]=4 427 B6R1.2 BrC1CCOC1 26260 [1,0,0,1,0,0|2,0,0]=4 428 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|1,0,0]=3 429 B6R1.2 CC1=NCCN1 10179 [1,0,0,1,0,0|2,0,0]=4 430 B6R1.2 CC1CCCN1 11112 [1,0,0,1,0,0|1,0,1]=4 431 B6R1.2 CC1CCCN1 9410 [1,0,0,1,0,0|1,0,1]=4 432 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|0,0,2]=4 433 B6R1.2 CC1CCCS1 12832 [1,0,0,1,0,0|0,1,1]=4 434 B6R1.2 CC1CCNC1 19859 [1,0,0,1,0,0|1,0,0]=3 435 B6R1.2 CN1CCCC1 11143 [1,0,0,1,0,0|1,0,1]=4 436 B6R1.2 C[C@@H]1CCCN1 11117 [1,0,0,1,0,0|1,0,1]=4 437 B6R1.2 C[C@@H]1CCCN1 15593 [1,0,0,1,0,0|1,0,1]=4 438 B6R1.2 C[C@H]1CCCN1 11115 [1,0,0,1,0,0|1,0,1]=4 439 B6R1.2 C[C@H]1CCCN1 15594 [1,0,0,1,0,0|1,0,1]=4 440 B6R1.2 F[C@H]1CCNC1 35776 [1,0,0,1,0,0|2,0,0]=4 441 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 442 B6R1.2 NC1CCNC1 20096 [1,0,0,1,0,0|2,0,0]=4 443 B6R1.2 NC1CCNC1 30371 [1,0,0,1,0,0|2,0,0]=4 444 B6R1.2 NC1CCNC1 9196 [1,0,0,1,0,0|2,0,0]=4 445 B6R1.2 NC1CCOC1 20203 [1,0,0,1,0,0|2,0,0]=4 446 B6R1.2 NC1CCOC1 24733 [1,0,0,1,0,0|2,0,0]=4 447 B6R1.2 NN1CCCC1 4032 [1,0,0,1,0,0|2,0,0]=4 448 B6R1.2 NN1CCCC1 9801 [1,0,0,1,0,0|2,0,0]=4 449 B6R1.2 N[C@@H]1CCNC1 5728 [1,0,0,1,0,0|2,0,0]=4 450 B6R1.2 N[C@@H]1CCNC1 5730 [1,0,0,1,0,0|2,0,0]=4 451 B6R1.2 N[C@@H]1CCOC1 12612 [1,0,0,1,0,0|2,0,0]=4 452 B6R1.2 N[C@@H]1CCOC1 15496 [1,0,0,1,0,0|2,0,0]=4 453 B6R1.2 N[C@H]1CCNC1 11156 [1,0,0,1,0,0|2,0,0]=4 454 B6R1.2 N[C@H]1CCNC1 5729 [1,0,0,1,0,0|2,0,0]=4 455 B6R1.2 N[C@H]1CCOC1 15126 [1,0,0,1,0,0|2,0,0]=4 456 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|0,0,2]=4 457 B6R1.2 O=C1CC=CC1 12654 [1,0,0,1,0,0|0,0,2]=4 458 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|0,0,0]=2 459 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 460 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|1,0,0]=3 461 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|1,0,0]=3 462 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|1,0,0]=3 463 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|2,0,0]=4 464 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|2,0,0]=4 465 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|2,0,0]=4 466 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|1,0,0]=3 467 B6R1.2 OC1CC=CC1 29044 [1,0,0,1,0,0|1,0,1]=4 468 B6R1.2 OC1CCCC1 20387 [1,0,0,1,0,0|0,0,2]=4 469 B6R1.2 OC1CCNC1 11118 [1,0,0,1,0,0|2,0,0]=4 470 B6R1.2 OC1CCNC1 17435 [1,0,0,1,0,0|2,0,0]=4 471 B6R1.2 O[C@@H]1CCNC1 7469 [1,0,0,1,0,0|2,0,0]=4 472 B6R1.2 O[C@@H]1CCOC1 11341 [1,0,0,1,0,0|2,0,0]=4 473 B6R1.2 O[C@@H]1CCOC1 7071 [1,0,0,1,0,0|2,0,0]=4 474 B6R1.2 O[C@H]1CCNC1 14064 [1,0,0,1,0,0|2,0,0]=4 475 B6R1.2 O[C@H]1CCNC1 15695 [1,0,0,1,0,0|2,0,0]=4 476 B6R1.2 O[C@H]1CCNC1 8981 [1,0,0,1,0,0|2,0,0]=4 477 B6R1.2 O[C@H]1CCOC1 16209 [1,0,0,1,0,0|2,0,0]=4 478 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 479 B6R1.3 COC[C@@H]1CO1 5856 [1,0,0,1,0,0|2,0,0]=4 480 B6R1.3 COC[C@H]1CO1 5851 [1,0,0,1,0,0|2,0,0]=4 481 B6R1.3 CONC1CC1 25856 [1,0,0,1,0,0|2,0,0]=4 482 B6R1.3 N#CCC1CC1 28859 [1,0,0,1,0,0|1,0,1]=4 483 B6R1.3 OCCC1CC1 28819 [1,0,0,1,0,0|0,0,2]=4 484 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|1,0,0]=3 485 B6R1.10 CC1(C)CNC1 30379 [1,0,0,1,0,0|1,0,0]=3 486 B6R1.10 CC1(N)COC1 14416 [1,0,0,1,0,0|2,0,0]=4 487 B6R1.10 CC1(N)COC1 23160 [1,0,0,1,0,0|2,0,0]=4 488 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|2,0,0]=4 489 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|0,0,0]=2 490 B6R1.11 N=C(N)C1CC1 9046 [1,0,0,1,0,0|2,0,0]=4 491 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,0]=3 492 B6R1.11 NC(=S)C1CC1 29327 [1,0,0,1,0,0|1,1,0]=4 493 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|1,0,0]=3 494 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|1,0,0]=3 495 B6R1.11 O=C([O-])C1CO1 26336 [1,0,0,1,0,0|2,0,0]=4 496 B8R1.3 CC1CNC(C)CN1 8570 [0,0,0,1,0,1|1,0,1]=4 497 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,1,0,1|1,0,0]=3 498 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,0,0,1,0,1|1,0,1]=4 499 B8R1.3 C[C@H]1CN[C@H](C)CN1 15878 [0,0,0,1,0,1|1,0,1]=4 500 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,1,0,1|1,0,1]=4 501 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,1|1,0,1]=4 502 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,1|1,0,0]=3 503 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,1|1,0,0]=3 504 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,1|1,0,0]=3 505 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,1|1,0,0]=3 506 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,1,0,1|2,0,0]=4 507 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,0,0,1,0,1|2,0,0]=4 508 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,0,0,1,0,1|1,0,0]=3 509 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,1|1,0,0]=3 510 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,0,0,1,0,1|0,0,0]=2 511 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,0,0,1,0,1|1,0,0]=3 512 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,0,0,1,0,1|1,0,0]=3 513 B8R1.51 CC1=NC(C)(C)CO1 24351 [0,0,0,1,0,1|1,0,0]=3 514 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,1|1,0,0]=3 515 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,1,0,0|1,0,0]=3 516 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,1,0,0|1,0,0]=3 517 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,1,0,0|1,0,0]=3 518 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,1,0,0|1,0,0]=3 519 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,1,0,0|1,0,0]=3 520 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,1,0,0|1,0,0]=3 521 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,1,0,0|1,0,0]=3 522 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,1,0,0|1,0,0]=3 523 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|1,0,0]=3 524 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,1,0,0|2,0,0]=4 525 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,1,0,0|2,0,0]=4 526 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,1,0,0|2,0,0]=4 527 B8R1.4 CC1CCNC(C)C1 6757 [0,1,0,1,0,0|1,0,1]=4 528 B8R1.4 CC1CNCC(C)C1 7709 [0,1,0,1,0,0|1,0,1]=4 529 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|1,0,0]=3 530 B8R1.4 C[C@@H]1CN(C)CCN1 35531 [0,1,0,1,0,0|2,0,0]=4 531 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|1,0,0]=3 532 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,1,0,0|1,0,1]=4 533 B8R1.4 O=C1CCNC(=O)C1 22543 [0,1,0,1,0,0|1,0,1]=4 534 B8R1.4 O=C1COCC(=O)C1 23922 [0,1,0,1,0,0|1,0,1]=4 535 B8R1.18 CC1=NN(C)C(=O)C1 8412 [0,1,0,1,0,0|1,0,1]=4 536 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,1,0,0|0,0,0]=2 537 B8R1.40 NCC(=O)NC1CC1 16649 [0,1,0,1,0,0|1,0,0]=3 538 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,1,0,0|1,0,1]=4 539 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,1,0,0|2,0,0]=4 540 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,1,0,1,0,0|0,0,1]=3 541 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|1,0,0]=3 542 B8R2.34 C1CC2CCC1C2 21603 [0,0,0,2,0,0|1,0,1]=4 543 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,2|0,0,1]=3 544 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,2|1,0,0]=3 545 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,0,2|2,0,0]=4