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|2,0,1]=3 2 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,0,0|2,0,0]=2 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|2,0,0]=2 8 B6R0.2 CC(N)CN(C)C 21318 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,0,0,0,0,0|2,0,2]=4 13 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.2 C[C@H](N)CN(C)C 31826 [0,0,0,0,0,0|3,0,1]=4 15 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,0,0,0,0,0|2,0,2]=4 16 B6R0.2 C[SiH](C)O[SiH](C)C 25434 [0,0,0,0,0,0|1,2,0]=3 17 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.1 CC(=O)\C=N\O 13359 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.1 CC(=O)\C=N\O 31878 [1,0,0,0,0,0|3,0,0]=4 21 B5R0.1 CC(C)=CC=O 3075 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.1 CC(C)=CCBr 35170 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 CC(C)CCI 3950 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CC(C)CNN 18739 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 CC(C)N=C=S 16501 [1,0,0,0,0,0|1,1,1]=4 26 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|1,0,2]=4 30 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|1,0,2]=4 31 B5R0.1 CCNC(C)C 10283 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|1,1,0]=3 33 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|1,0,0]=2 34 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|0,2,0]=3 35 B5R0.1 CN(C)CC=O 26115 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|3,0,0]=4 38 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|3,0,0]=4 39 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|3,0,0]=4 40 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|3,0,0]=4 41 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|3,0,0]=4 42 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|3,0,0]=4 45 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|3,0,0]=4 46 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|3,0,0]=4 47 B7R0.2 C=CC(=O)NC(C)C 35024 [0,1,0,0,0,0|1,0,1]=3 48 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,0,0,0,0|1,0,0]=2 52 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|2,0,1]=4 53 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|3,0,0]=4 55 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|2,0,0]=3 56 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|2,0,0]=3 57 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,1,0,0,0,0|1,0,1]=3 59 B7R0.2 COC(=O)C=C(C)C 35911 [0,1,0,0,0,0|1,0,1]=3 60 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|2,0,1]=4 61 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,0,0,0,0|2,0,0]=3 63 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,1,0,0,0,0|2,0,1]=4 64 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|3,0,0]=4 65 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|3,0,0]=4 66 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|3,0,0]=4 67 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|3,0,0]=4 68 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,0,0|1,0,0]=2 69 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,0,0|2,0,0]=3 70 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,0,0|2,0,0]=3 71 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,1,0,0,0,0|3,0,0]=4 72 B7R0.9 CC(O)CC(C)(C)O 35284 [0,1,0,0,0,0|1,0,2]=4 73 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,0|2,0,0]=3 74 B7R0.16 CC(C)P(Cl)C(C)C 6476 [0,1,0,0,0,0|2,0,1]=4 75 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,0|2,0,0]=3 77 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,0|2,0,0]=3 79 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,0,0|2,0,0]=3 80 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,0|2,0,0]=3 81 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,0|3,0,0]=4 82 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,0|3,0,0]=4 83 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,0|3,0,0]=4 84 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,0|3,0,0]=4 86 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,0|3,0,0]=4 87 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|1,0,1]=3 88 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,1,0,0|0,0,2]=3 89 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|2,0,0]=3 90 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|1,0,0]=2 91 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|2,0,0]=3 92 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|0,0,0]=1 93 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|1,0,0]=2 94 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|1,0,0]=2 95 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,0|3,0,0]=4 96 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|3,0,0]=4 97 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|3,0,0]=4 98 B7R1.2 O=C1C=CC(O)O1 25366 [0,0,0,1,0,0|1,0,2]=4 99 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|3,0,0]=4 100 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,1,0,0|2,0,1]=4 101 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,1,0,0|1,0,1]=3 102 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,0|3,0,0]=4 103 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|3,0,0]=4 104 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,0|3,0,0]=4 105 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,0|3,0,0]=4 106 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|3,0,0]=4 107 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|2,0,0]=3 108 B5R0.5 C=C(C)C(=C)C 36156 [0,0,0,0,1,0|1,0,2]=4 109 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,0,0,1,0|1,0,2]=4 110 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,0,0,1,0|1,0,2]=4 111 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,0,0,1,0|1,0,2]=4 112 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,0,0,1,0|1,0,2]=4 113 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,0,0,1,0|1,0,2]=4 114 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,1,0|2,0,1]=4 115 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,1,0|1,0,0]=2 116 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,1,0|2,0,0]=3 117 B5R0.5 CC(Br)C(C)Br 12534 [0,0,0,0,1,0|2,0,1]=4 118 B5R0.5 CC(C)B(O)O 7987 [0,0,0,0,1,0|2,0,1]=4 119 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,1,0|1,0,0]=2 120 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,1,0|0,0,2]=3 121 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,1,0|1,0,0]=2 122 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,1,0|2,0,0]=3 123 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,1,0|2,0,0]=3 124 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,1,0|2,0,0]=3 125 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,1,0|2,0,0]=3 126 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,1,0|2,0,0]=3 127 B5R0.5 CN(C)C(=N)N 19198 [0,0,0,0,1,0|3,0,0]=4 128 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,1,0|2,0,0]=3 129 B5R0.5 CN(C)C(=S)Cl 35206 [0,0,0,0,1,0|2,1,0]=4 130 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,1,0|2,0,0]=3 131 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,1,0|2,0,0]=3 132 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,1,0|2,0,0]=3 133 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,1,0|2,0,0]=3 134 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,1,0|2,0,0]=3 135 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,1,0|2,0,0]=3 136 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,1,0|2,0,0]=3 137 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,1,0|2,0,0]=3 138 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,1,0|2,0,0]=3 139 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [0,0,0,0,1,0|3,0,0]=4 140 B5R0.5 O=C(O)C(F)F 12637 [0,0,0,0,1,0|3,0,0]=4 141 B5R0.5 O=C([O-])C(Cl)Cl 27176 [0,0,0,0,1,0|3,0,0]=4 142 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,1,0|2,0,0]=3 143 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,1|1,0,2]=4 144 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,1|2,0,1]=4 145 B7R0.6 CC(=O)NNC(C)=O 23969 [0,0,0,0,0,1|2,0,1]=4 146 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,1|2,0,1]=4 147 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,1|2,0,0]=3 148 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,0,0,0,0,1|2,0,0]=3 149 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,1|3,0,0]=4 150 B4R0.1 C#CC(C)=O 2024 [2,0,0,0,0,0|0,0,2]=4 151 B4R0.1 C=C(C)CCl 20429 [2,0,0,0,0,0|2,0,0]=4 152 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,0]=3 153 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|1,0,1]=4 154 B4R0.1 CC(C)CI 3951 [2,0,0,0,0,0|1,0,1]=4 155 B4R0.1 CC(C)NN 26972 [2,0,0,0,0,0|2,0,0]=4 156 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|0,0,1]=3 157 B4R0.1 CCC(C)Br 3753 [2,0,0,0,0,0|1,0,1]=4 158 B4R0.1 CCC(C)I 3940 [2,0,0,0,0,0|1,0,1]=4 159 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|0,0,2]=4 160 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,0]=3 161 B4R0.1 CCN(C)C 10322 [2,0,0,0,0,0|1,0,1]=4 162 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|2,0,0]=4 163 B4R0.1 CC[C@@H](C)N 6741 [2,0,0,0,0,0|1,0,1]=4 164 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|0,0,2]=4 165 B4R0.1 CC[C@H](C)N 6743 [2,0,0,0,0,0|1,0,1]=4 166 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|1,0,0]=3 167 B4R0.1 CNC(C)C 10279 [2,0,0,0,0,0|1,0,0]=3 168 B4R0.1 COC(C)=N 2122 [2,0,0,0,0,0|1,0,0]=3 169 B4R0.1 COC(Cl)Cl 2376 [2,0,0,0,0,0|2,0,0]=4 170 B4R0.1 C\C=C(/C)Br 29073 [2,0,0,0,0,0|1,0,1]=4 171 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|2,0,0]=4 172 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|2,0,0]=4 173 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|2,0,0]=4 174 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|2,0,0]=4 175 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|2,0,0]=4 176 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|2,0,0]=4 177 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 178 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|2,0,0]=4 179 B4R0.1 [C-]#[N+]C(C)C 29396 [2,0,0,0,0,0|1,0,1]=4 180 B4R0.2 C#COCC 12592 [2,0,0,0,0,0|0,0,2]=4 181 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|0,0,1]=3 182 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 183 B4R0.2 CCNCC 14036 [2,0,0,0,0,0|1,0,1]=4 184 B4R0.2 CCNCC 17237 [2,0,0,0,0,0|1,0,1]=4 185 B4R0.2 CCOCCl 18683 [2,0,0,0,0,0|1,0,1]=4 186 B4R0.2 CC[B+]CC 26091 [2,0,0,0,0,0|1,0,1]=4 187 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,0]=3 188 B4R0.2 C\C=C\CO 21075 [2,0,0,0,0,0|2,0,0]=4 189 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|0,0,1]=3 190 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|0,0,1]=3 191 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|1,0,1]=4 192 B6R0.1 CCOC(=N)CCl 44863 [1,1,0,0,0,0|1,0,0]=3 193 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|0,0,1]=3 194 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|0,0,1]=3 195 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|0,0,0]=2 196 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|0,0,0]=2 197 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,0]=3 198 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,0]=3 199 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|2,0,0]=4 201 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|2,0,0]=4 202 B6R0.1 O=C(CBr)CCBr 35308 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.3 CCC(=O)C(=O)O 24837 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.3 CCN(C)C(=O)Cl 16066 [1,1,0,0,0,0|2,0,0]=4 208 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|2,0,0]=4 209 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|2,0,0]=4 211 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|2,0,0]=4 213 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|2,0,0]=4 214 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|2,0,0]=4 216 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|2,0,0]=4 217 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|2,0,0]=4 218 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|2,0,0]=4 220 B6R0.3 COC(=O)C(C)=O 35415 [1,1,0,0,0,0|2,0,0]=4 221 B6R0.3 CON(C)C(C)=O 12775 [1,1,0,0,0,0|2,0,0]=4 222 B6R0.4 C=C(C)CNCC 10272 [1,1,0,0,0,0|2,0,0]=4 223 B6R0.4 C=CCOC(=O)Cl 20427 [1,1,0,0,0,0|1,0,1]=4 224 B6R0.4 CC(=O)CCCCl 17207 [1,1,0,0,0,0|1,0,0]=3 225 B6R0.4 CC(=O)NCCN 19141 [1,1,0,0,0,0|1,0,0]=3 226 B6R0.4 CC(=O)OCCBr 19081 [1,1,0,0,0,0|0,0,0]=2 227 B6R0.4 CC(C)NCCN 8612 [1,1,0,0,0,0|1,0,1]=4 228 B6R0.4 CCCCC(=O)Cl 21358 [1,1,0,0,0,0|2,0,0]=4 229 B6R0.4 CCCCC(=O)[O-] 27064 [1,1,0,0,0,0|2,0,0]=4 230 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|2,0,0]=4 231 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|1,0,0]=3 232 B6R0.4 CNCCC(C)C 16229 [1,1,0,0,0,0|1,0,1]=4 233 B6R0.4 CO\C=C\C(C)=O 28206 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.4 O=C(Cl)CCCCl 32347 [1,1,0,0,0,0|2,0,0]=4 235 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|2,0,0]=4 236 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|2,0,0]=4 237 B6R0.5 CC(C)(C)CC=O 3076 [1,1,0,0,0,0|1,0,0]=3 238 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,1,0|0,0,0]=2 239 B6R0.7 CC(C)(Br)C(=O)Br 18672 [0,1,0,0,1,0|1,0,0]=3 240 B6R0.7 CC(C)(C)C(=O)O 16826 [0,1,0,0,1,0|1,0,0]=3 241 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [0,1,0,0,1,0|1,0,0]=3 242 B6R0.7 CC(C)(C)C(O)=S 15276 [0,1,0,0,1,0|1,0,1]=4 243 B6R0.7 CC(C)(C)S(N)=O 9911 [0,1,0,0,1,0|2,0,0]=4 244 B6R0.7 CC(C)(C)[S@@](N)=O 6057 [0,1,0,0,1,0|2,0,0]=4 245 B6R0.7 CC(C)(C)[S@](N)=O 6058 [0,1,0,0,1,0|2,0,0]=4 246 B6R0.7 CC(C)(N)C(=O)O 16474 [0,1,0,0,1,0|1,0,0]=3 247 B6R0.7 CC(C)(N)C(N)=O 31964 [0,1,0,0,1,0|1,0,0]=3 248 B6R0.7 CC(C)S(=O)(=O)Cl 31414 [0,1,0,0,1,0|2,0,0]=4 249 B6R0.7 CC(C)S(N)(=O)=O 16612 [0,1,0,0,1,0|2,0,0]=4 250 B6R0.7 CC(F)(F)C(=O)O 35923 [0,1,0,0,1,0|2,0,0]=4 251 B6R0.7 CN(C)C(C)(C)N 31827 [0,1,0,0,1,0|2,0,0]=4 252 B6R0.7 CP(Cl)C(C)(C)C 18817 [0,1,0,0,1,0|2,0,0]=4 253 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,1|2,0,0]=4 254 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,1|2,0,0]=4 255 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,1|2,0,0]=4 256 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,1|2,0,0]=4 257 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,1|2,0,0]=4 258 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,1,0,0,0,1|2,0,0]=4 259 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,1|2,0,0]=4 260 B8R0.23 CC(C)OC(=O)[C@H](C)N 20221 [0,1,0,0,0,1|1,0,1]=4 261 B8R0.23 CC(C)OC(=O)[C@H](C)N 24811 [0,1,0,0,0,1|1,0,1]=4 262 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,1|2,0,0]=4 263 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,1|2,0,0]=4 264 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,1|2,0,0]=4 265 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,1|2,0,0]=4 266 B8R0.29 CC(=O)C#C[Si](C)(C)C 16060 [0,1,0,0,0,1|1,1,0]=4 267 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,1,0,0,0,1|2,0,0]=4 268 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,1,0,0,0,1|2,0,0]=4 269 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|2,0,0]=4 271 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|2,0,0]=4 272 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|2,0,0]=4 273 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|2,0,0]=4 274 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|2,0,0]=4 275 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [0,2,0,0,0,0|1,0,0]=3 276 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O 19049 [0,2,0,0,0,0|2,0,0]=4 277 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [0,2,0,0,0,0|1,0,0]=3 278 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|2,0,0]=4 279 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|2,0,0]=4 280 B8R0.5 CC(C)OC(=O)OCCl 28997 [0,2,0,0,0,0|0,0,0]=2 281 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,2,0,0,0,0|1,0,1]=4 282 B8R0.5 CCOC(=O)C[C@@H](C)O 13859 [0,2,0,0,0,0|2,0,0]=4 283 B8R0.5 CCOC(=O)C[C@H](C)O 13963 [0,2,0,0,0,0|2,0,0]=4 284 B8R0.5 CCOC(=O)C[C@H](C)O 15560 [0,2,0,0,0,0|2,0,0]=4 285 B8R0.5 COCC(C)OC(C)=O 4049 [0,2,0,0,0,0|0,0,0]=2 286 B8R0.16 COC(CC(C)=O)OC 13759 [0,2,0,0,0,0|1,0,0]=3 287 B8R0.16 CO\C(C=O)=C/N(C)C 22794 [0,2,0,0,0,0|2,0,0]=4 288 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,2,0,0,0,0|2,0,0]=4 289 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,2,0,0,0,0|2,0,0]=4 290 B8R0.19 COC(=O)CC(O)CCl 21114 [0,2,0,0,0,0|2,0,0]=4 291 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,2,0,0,0,0|2,0,0]=4 292 B8R0.19 COC(=O)OC(=O)OC 13758 [0,2,0,0,0,0|1,0,1]=4 293 B8R0.24 C=CC(=O)OC(C)(C)C 15929 [0,2,0,0,0,0|0,0,1]=3 294 B8R0.24 CC(C)(C)OC(=O)CN 11144 [0,2,0,0,0,0|0,0,0]=2 295 B8R0.24 CC(C)(C)OC(=O)CN 35328 [0,2,0,0,0,0|0,0,0]=2 296 B8R0.24 CC(C)(C)OC(=O)NN 27027 [0,2,0,0,0,0|1,0,0]=3 297 B8R0.24 CNC(=O)OC(C)(C)C 24627 [0,2,0,0,0,0|0,0,0]=2 298 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,2,0,0,0,0|2,0,0]=4 299 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,2,0,0,0,0|2,0,0]=4 300 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,2,0,0,0,0|2,0,0]=4 301 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,2,0,0,0,0|2,0,0]=4 302 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,2,0,0,0,0|2,0,0]=4 303 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,2,0,0,0,0|2,0,0]=4 304 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,2,0,0,0,0|2,0,0]=4 305 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,2,0,0,0,0|2,0,0]=4 306 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,2,0,0,0,0|2,0,0]=4 307 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,2,0,0,0,0|2,0,0]=4 308 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|2,0,0]=4 309 B6R1.2 CB1NCCO1 9360 [1,0,0,1,0,0|2,0,0]=4 310 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|2,0,0]=4 311 B6R1.2 CC1=NCCN1 10179 [1,0,0,1,0,0|2,0,0]=4 312 B6R1.2 CC1CCCN1 11112 [1,0,0,1,0,0|1,0,1]=4 313 B6R1.2 CC1CCCN1 9410 [1,0,0,1,0,0|1,0,1]=4 314 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|0,0,1]=3 315 B6R1.2 CC1CCCS1 12832 [1,0,0,1,0,0|0,1,1]=4 316 B6R1.2 CC1CCNC1 19859 [1,0,0,1,0,0|2,0,0]=4 317 B6R1.2 C[C@@H]1CCCN1 11117 [1,0,0,1,0,0|1,0,1]=4 318 B6R1.2 C[C@@H]1CCCN1 15593 [1,0,0,1,0,0|1,0,1]=4 319 B6R1.2 C[C@H]1CCCN1 11115 [1,0,0,1,0,0|1,0,1]=4 320 B6R1.2 C[C@H]1CCCN1 15594 [1,0,0,1,0,0|1,0,1]=4 321 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 322 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,1]=4 323 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|1,0,0]=3 324 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 325 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|2,0,0]=4 326 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|2,0,0]=4 327 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 328 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|2,0,0]=4 329 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,0]=3 330 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|1,1,0]=4 331 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|2,0,0]=4 332 B6R1.2 O=S1OCCO1 1901 [1,0,0,1,0,0|2,0,0]=4 333 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 334 B6R1.3 CONC1CC1 25856 [1,0,0,1,0,0|2,0,0]=4 335 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|2,0,0]=4 336 B6R1.10 CC1(C)CNC1 30379 [1,0,0,1,0,0|2,0,0]=4 337 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|1,0,0]=3 338 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|2,0,0]=4 339 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|2,0,0]=4 340 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|2,0,0]=4 341 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,1,0,1|2,0,0]=4 342 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,1|2,0,0]=4 343 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,1|2,0,0]=4 344 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,1|2,0,0]=4 345 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,1|2,0,0]=4 346 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,0,0,1,0,1|2,0,0]=4 347 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,1|2,0,0]=4 348 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,0,0,1,0,1|1,0,0]=3 349 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,0,0,1,0,1|2,0,0]=4 350 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,0,0,1,0,1|1,0,0]=3 351 B8R1.51 CC1=NC(C)(C)CO1 24351 [0,0,0,1,0,1|1,0,0]=3 352 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,1|2,0,0]=4 353 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,1,0,1,0,0|0,0,2]=4 354 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,1,0,0|1,0,0]=3 355 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,1,0,0|0,0,0]=2 356 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,1,0,0|1,0,0]=3 357 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,1,0,0|1,0,0]=3 358 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,1,0,0|0,0,0]=2 359 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,1,0,0|1,0,0]=3 360 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,1,0,0|1,0,0]=3 361 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,1,0,0|0,0,0]=2 362 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|2,0,0]=4 363 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,1,0,0|2,0,0]=4 364 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,1,0,0|2,0,0]=4 365 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,1,0,0|1,0,0]=3 366 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|2,0,0]=4 367 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 24849 [0,1,0,1,0,0|1,0,1]=4 368 B8R1.4 C[C@@H]1CNC[C@@H](C)O1 35396 [0,1,0,1,0,0|1,0,1]=4 369 B8R1.4 C[C@H]1CNC[C@@H](C)O1 16624 [0,1,0,1,0,0|1,0,1]=4 370 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|2,0,0]=4 371 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,1,0,0|1,0,1]=4 372 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,1,0,0|1,0,1]=4 373 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,1,0,1,0,0|1,0,1]=4 374 B8R1.18 CC1=NC(C)=C(C)O1 8636 [0,1,0,1,0,0|1,0,1]=4 375 B8R1.18 CC1=NC(C)OC1C 8654 [0,1,0,1,0,0|1,0,1]=4 376 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,1,0,0|1,0,0]=3 377 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,1,0,0|1,0,1]=4 378 B8R1.34 CC(C)OC1CNC1 29388 [0,1,0,1,0,0|1,0,1]=4 379 B8R1.34 CC(C)OC1CNC1 29389 [0,1,0,1,0,0|1,0,1]=4 380 B8R1.40 NCC(=O)NC1CC1 16649 [0,1,0,1,0,0|1,0,0]=3 381 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,1,0,1,0,0|1,0,0]=3 382 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|2,0,0]=4 383 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,2|1,0,1]=4 384 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,2|2,0,0]=4