0 B5R0.5 C=C(F)C(=O)O F39831 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.5 CC(=O)C(=O)[O-] C43424 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 CC(C)B(O)O P39893 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 CC(C)C(=N)N B40303 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.5 CC(C)C(N)=O I4848 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.5 CC(C)C(N)=S M3101 [0,0,0,0,0,0|2,1,0]=3 6 B5R0.5 CC(C)[S@](=O)[O-] S66891 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.5 CC(O)C(=O)[O-] C60888 [0,0,0,0,0,0|1,0,1]=2 8 B5R0.5 CN(C)C(=S)Cl D8332 [0,0,0,0,0,0|3,1,0]=4 9 B5R0.5 CN(N)C(N)=O M1991 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.5 CN(N)C(N)=S M39785 [0,0,0,0,0,0|2,1,0]=3 11 B5R0.5 C[C@@H](Cl)C(=O)O C60901 [0,0,0,0,0,0|1,0,0]=1 12 B5R0.5 C[C@@H](N)C(N)=O A69602 [0,0,0,0,0,0|1,0,0]=1 13 B5R0.5 C[C@@H](O)C(N)=O H68918 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.5 C[C@@H](O)[C@@H](C)O B39957 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.5 C[C@H](N)C(=O)O A39925 [0,0,0,0,0,0|0,0,0]=0 16 B5R0.5 C[C@H](N)C(=O)O A60902 [0,0,0,0,0,0|0,0,0]=0 17 B5R0.5 C[C@H](O)[C@H](C)O B39958 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.5 NC(=S)C(F)F D6794 [0,0,0,0,0,0|3,1,0]=4 19 B5R0.5 O=C(O)C(=O)O A69569 [0,0,0,0,0,0|2,0,1]=3 20 B5R0.5 O=C(O)C(=O)O E39942 [0,0,0,0,0,0|2,0,1]=3 21 B4R0.1 C#CC(N)=O P39827 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 C#C[C@@H](C)O B62970 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 C#C[C@H](C)N B32316 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C#C[C@H](C)O B40212 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 C=C(Br)CO B39863 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 C=C(I)CO I9998 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CC(=N)NN A38897 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 CC(=O)CN A38843 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.1 CC(=O)CO H60801 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CC(=O)NN A64932 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 CC(C)=CBr B2881 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 CC(C)NN P67395 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 CC(C)NO P39934 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 CC(C)ON P39935 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 CC(N)=NO H37897 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.1 CCB(O)O E3108 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 CCC(=N)N P39882 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 CCC(=N)N P39927 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 CCC(N)=O P68920 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 CC[C@H](C)N B62608 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.1 CC[S@](=O)[O-] S39781 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.1 CNC(=N)N M38407 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.1 COC(=N)N M69240 [1,0,0,0,0,0|3,0,0]=4 44 B4R0.1 CSC(=N)N M60715 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.1 C[C@@H](Cl)CO C39879 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.1 C[C@@H](N)CN D39937 [1,0,0,0,0,0|1,0,1]=3 47 B4R0.1 C[C@@H](N)CO A13415 [1,0,0,0,0,0|0,0,1]=2 48 B4R0.1 C[C@@H](O)CCl C67728 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.1 C[C@@H](O)CN A67482 [1,0,0,0,0,0|1,0,1]=3 50 B4R0.1 C[C@H](Br)CN B39885 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 C[C@H](Cl)CO C39880 [1,0,0,0,0,0|1,0,1]=3 52 B4R0.1 C[C@H](N)CF F62811 [1,0,0,0,0,0|1,0,1]=3 53 B4R0.1 C[C@H](N)CN P39936 [1,0,0,0,0,0|1,0,1]=3 54 B4R0.1 C[C@H](N)CO A13416 [1,0,0,0,0,0|0,0,1]=2 55 B4R0.1 C[C@H](N)CO A69136 [1,0,0,0,0,0|0,0,1]=2 56 B4R0.1 C[C@H](O)CN A69178 [1,0,0,0,0,0|1,0,1]=3 57 B4R0.1 C[C@H](O)CO P60705 [1,0,0,0,0,0|1,0,1]=3 58 B4R0.1 N=C(N)CCl C39776 [1,0,0,0,0,0|3,0,0]=4 59 B4R0.1 N=C(N)CO H39795 [1,0,0,0,0,0|1,0,2]=4 60 B4R0.1 NC(=O)CBr B39771 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.1 NC(=O)CI K60849 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.1 NC(=O)CO H68919 [1,0,0,0,0,0|2,0,0]=3 63 B4R0.1 NC(=S)CF F6787 [1,0,0,0,0,0|2,1,0]=4 64 B4R0.1 NCC(N)=O G69255 [1,0,0,0,0,0|1,0,0]=2 65 B4R0.1 NNC(N)=O S69135 [1,0,0,0,0,0|2,0,0]=3 66 B4R0.1 NNC(N)=S T60590 [1,0,0,0,0,0|2,1,0]=4 67 B6R0.3 C=C(Br)C(=O)OC M40168 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 C=C(CBr)C(=O)O B40169 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.3 C=C(F)C(=O)OC M40171 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.3 C=C[C@H](C)C(=O)O M60559 [0,1,0,0,0,0|1,0,0]=2 71 B6R0.3 C=C[C@H](N)C(=O)O A40334 [0,1,0,0,0,0|0,0,1]=2 72 B6R0.3 CC(C)C(=O)NN I0020 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.3 CC(C)[C@@H](N)CO V15808 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 CC(C)[C@H](N)CO V40442 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 CC(C)\C(N)=N\O H39948 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.3 CCC(=O)C(=O)[O-] S40297 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.3 CCC(=O)N(C)C D67412 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.3 CCN(C)C(=O)Cl E40250 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.3 CCN(C)C(C)=O E40404 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.3 CC[C@@H](C)C(=O)O M40381 [0,1,0,0,0,0|1,0,0]=2 81 B6R0.3 CC[C@@H](N)C(N)=O A40305 [0,1,0,0,0,0|1,0,0]=2 82 B6R0.3 CC[C@H](C)B(O)O B39967 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.3 CC[C@H](N)C(=O)O A40349 [0,1,0,0,0,0|0,0,0]=1 84 B6R0.3 CC[C@H](N)C(=O)O A68376 [0,1,0,0,0,0|0,0,0]=1 85 B6R0.3 CC[C@H](N)C(N)=O A64477 [0,1,0,0,0,0|1,0,0]=2 86 B6R0.3 CC[C@H](O)C(=O)O H23105 [0,1,0,0,0,0|1,0,0]=2 87 B6R0.3 CN(C)C(=O)CBr B40249 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.3 CN(C)C(=O)CN A39947 [0,1,0,0,0,0|3,0,0]=4 89 B6R0.3 CN(C)C(=O)CN A40307 [0,1,0,0,0,0|3,0,0]=4 90 B6R0.3 CN(C)C(=O)CN A61441 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.3 CN(C)C(=O)CO H40267 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.3 CNC(=O)[C@H](C)N A40308 [0,1,0,0,0,0|1,0,0]=2 93 B6R0.3 CN[C@@H](C)C(=O)O M68914 [0,1,0,0,0,0|0,0,0]=1 94 B6R0.3 CN[C@H](C)C(=O)O M63076 [0,1,0,0,0,0|0,0,0]=1 95 B6R0.3 COC(=O)[C@@H](C)O M68913 [0,1,0,0,0,0|1,0,0]=2 96 B6R0.3 COC(=O)[C@H](C)Cl M68359 [0,1,0,0,0,0|1,0,0]=2 97 B6R0.3 COC(=O)[C@H](C)N A68085 [0,1,0,0,0,0|0,0,0]=1 98 B6R0.3 COC(=O)[C@H](C)N M68343 [0,1,0,0,0,0|0,0,0]=1 99 B6R0.3 COC(=O)[C@H](C)O M69777 [0,1,0,0,0,0|1,0,0]=2 100 B6R0.3 CON(C)C(C)=O M3307 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.3 CO[C@@H](C)C(=O)O M11053 [0,1,0,0,0,0|1,0,0]=2 102 B6R0.3 CO[C@@H](C)C(=O)O M69861 [0,1,0,0,0,0|1,0,0]=2 103 B6R0.3 CO[C@H](C)C(=O)O M8894 [0,1,0,0,0,0|1,0,0]=2 104 B6R0.3 C[C@@H](O)[C@H](N)CO A68622 [0,1,0,0,0,0|1,0,1]=3 105 B6R0.3 C[C@H](CN)C(=O)O A40352 [0,1,0,0,0,0|0,0,0]=1 106 B6R0.3 C[C@H](O)[C@@H](N)CO T39965 [0,1,0,0,0,0|1,0,1]=3 107 B6R0.3 NC(=O)[C@H](N)CO A39930 [0,1,0,0,0,0|1,0,0]=2 108 B6R0.3 NC[C@@H](O)C(=O)O A39878 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.3 NC[C@H](N)C(=O)O D39929 [0,1,0,0,0,0|0,0,0]=1 110 B6R0.3 NC[C@H](O)C(=O)O S39877 [0,1,0,0,0,0|1,0,0]=2 111 B6R0.3 N[C@@H](CS)C(=O)O A39926 [0,1,0,0,0,0|0,0,0]=1 112 B6R0.3 N[C@H](CCl)C(=O)O A39869 [0,1,0,0,0,0|0,0,0]=1 113 B6R0.3 N[C@H](CCl)C(=O)O A63558 [0,1,0,0,0,0|0,0,0]=1 114 B6R0.3 N[C@H](CS)C(=O)O A37860 [0,1,0,0,0,0|0,0,0]=1 115 B6R0.3 N[C@H](CS)C(=O)O C67456 [0,1,0,0,0,0|0,0,0]=1 116 B6R0.3 N[C@H](CS)C(=O)O C69203 [0,1,0,0,0,0|0,0,0]=1 117 B6R0.3 O=C(O)[C@@H](Br)CBr D39848 [0,1,0,0,0,0|1,0,0]=2 118 B6R0.3 O=C(O)[C@@H](O)CO D38851 [0,1,0,0,0,0|1,0,0]=2 119 B6R0.7 CC(C)(Br)C(N)=O B38472 [0,1,0,0,0,0|2,0,0]=3 120 B6R0.7 CC(C)(C)C(=N)N P41342 [0,1,0,0,0,0|3,0,0]=4 121 B6R0.7 CC(C)(C)C(=O)[O-] P36605 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.7 CC(C)(C)C(=O)[O-] S41305 [0,1,0,0,0,0|1,0,1]=3 123 B6R0.7 CC(C)(C)C(N)=O T40403 [0,1,0,0,0,0|2,0,0]=3 124 B6R0.7 CC(C)(C)C(N)=S D40417 [0,1,0,0,0,0|2,1,0]=4 125 B6R0.7 CC(C)(C)[S@@](N)=O B8185 [0,1,0,0,0,0|3,0,0]=4 126 B6R0.7 CC(C)(C)[S@@](N)=O M29758 [0,1,0,0,0,0|3,0,0]=4 127 B6R0.7 CC(C)(F)C(=O)O F60900 [0,1,0,0,0,0|1,0,0]=2 128 B6R0.7 CC(C)(O)C(N)=O H40266 [0,1,0,0,0,0|2,0,0]=3 129 B6R0.7 CC(C)S(N)(=O)=O P39892 [0,1,0,0,0,0|2,0,1]=4 130 B6R0.7 CC(F)(F)C(=O)O D39849 [0,1,0,0,0,0|1,0,0]=2 131 B6R0.7 C[C@@H](N)C(C)(C)C D23001 [0,1,0,0,0,0|2,0,1]=4 132 B6R0.7 C[C@@H](N)C(F)(F)F T39919 [0,1,0,0,0,0|2,0,1]=4 133 B6R0.7 C[C@H](N)C(F)(F)F T39920 [0,1,0,0,0,0|2,0,1]=4 134 B6R0.7 C[C@H](N)C(F)(F)F T67355 [0,1,0,0,0,0|2,0,1]=4 135 B6R0.7 N=C(N)S(=O)(=O)O A39759 [0,1,0,0,0,0|2,0,1]=4 136 B6R0.7 NC(=O)C(F)(F)F T69114 [0,1,0,0,0,0|3,0,0]=4 137 B6R0.7 O=C(O)C(F)(F)Br B39790 [0,1,0,0,0,0|2,0,0]=3 138 B6R0.7 O=C(O)C(F)(F)F E20763 [0,1,0,0,0,0|2,0,0]=3 139 B6R0.7 O=C(O)C(F)(F)F F60389 [0,1,0,0,0,0|2,0,0]=3 140 B6R0.7 O=C(O)C(F)(F)F F60468 [0,1,0,0,0,0|2,0,0]=3 141 B6R0.7 O=C(O)C(F)(F)F M20739 [0,1,0,0,0,0|2,0,0]=3 142 B6R0.7 O=C([O-])C(F)(F)Br P39793 [0,1,0,0,0,0|2,0,1]=4 143 B6R0.7 O=C([O-])C(F)(F)Cl S64975 [0,1,0,0,0,0|2,0,1]=4 144 B6R0.7 O=C([O-])C(F)(F)F P67834 [0,1,0,0,0,0|2,0,1]=4 145 B6R0.7 O=C([O-])C(F)(F)F S67853 [0,1,0,0,0,0|2,0,1]=4 146 B6R1.4 CC1NCC1F F21597 [0,0,0,1,0,0|2,0,1]=4 147 B6R1.4 C[C@@H]1NC[C@@H]1O M60046 [0,0,0,1,0,0|1,0,1]=3 148 B6R1.4 C[C@@H]1OCC1=O M61882 [0,0,0,1,0,0|2,0,0]=3 149 B6R1.4 C[C@H]1COC1=O M6342 [0,0,0,1,0,0|1,0,0]=2 150 B6R1.4 N[C@@H]1CNC1=O A60450 [0,0,0,1,0,0|1,0,0]=2 151 B6R1.4 N[C@H]1CNC1=O A39918 [0,0,0,1,0,0|1,0,0]=2 152 B6R1.9 N[C@H]1CC1(F)F D59725 [0,0,0,1,0,0|2,0,1]=4 153 B6R1.11 C[C@@H](N)C1CC1 C61147 [0,0,0,1,0,0|2,0,1]=4 154 B6R1.11 C[C@H](N)C1CC1 C41318 [0,0,0,1,0,0|2,0,1]=4 155 B6R1.11 N=C(N)C1CC1 C1448 [0,0,0,1,0,0|3,0,0]=4 156 B6R1.11 O=C(O)C1CC1 C69104 [0,0,0,1,0,0|1,0,0]=2 157 B6R1.11 OB(O)C1CC1 C2414 [0,0,0,1,0,0|2,0,1]=4 158 B6R0.2 CC(=O)C=C(C)N A41256 [0,0,0,0,0,1|1,0,1]=3 159 B6R0.2 CC(=O)NC(C)C P40402 [0,0,0,0,0,1|2,0,0]=3 160 B6R0.2 CC(=O)O[C@H](C)Br B40231 [0,0,0,0,0,1|2,0,0]=3 161 B6R0.2 CC(C)CB(O)O M4460 [0,0,0,0,0,1|2,0,1]=4 162 B6R0.2 CC(C)C[C@H](C)N M43511 [0,0,0,0,0,1|2,0,1]=4 163 B6R0.2 CN(C)CC(=O)Cl D40251 [0,0,0,0,0,1|3,0,0]=4 164 B6R0.2 C[C@@H](N)CC(=O)O A37837 [0,0,0,0,0,1|0,0,0]=1 165 B6R0.2 C[C@@H](N)CC(=O)O A40348 [0,0,0,0,0,1|0,0,0]=1 166 B6R0.2 C[C@@H](O)CC(=O)[O-] S37350 [0,0,0,0,0,1|1,0,1]=3 167 B6R0.2 C[C@@H](O)C[C@@H](C)O P40432 [0,0,0,0,0,1|2,0,1]=4 168 B6R0.2 C[C@H](N)CC(=O)O A40265 [0,0,0,0,0,1|0,0,0]=1 169 B6R0.2 C[C@H](O)CC(=O)O H38871 [0,0,0,0,0,1|1,0,0]=2 170 B6R0.2 C[C@H](O)CC(=O)[O-] S40298 [0,0,0,0,0,1|1,0,1]=3 171 B6R0.2 C[C@H](O)C[C@H](C)O P40433 [0,0,0,0,0,1|2,0,1]=4 172 B6R0.2 N=C(N)CC(N)=O M69124 [0,0,0,0,0,1|2,0,1]=4 173 B3R0.1 C#CCN P39910 [2,0,0,0,0,0|1,0,1]=4 174 B3R0.1 CCCN P62456 [2,0,0,0,0,0|1,0,1]=4 175 B3R0.1 CCNC M39932 [2,0,0,0,0,0|2,0,0]=4 176 B3R0.1 CCON E60797 [2,0,0,0,0,0|2,0,0]=4 177 B3R0.1 N#CCN A68631 [2,0,0,0,0,0|1,0,1]=4 178 B3R0.1 NCCBr B68074 [2,0,0,0,0,0|1,0,1]=4 179 B3R0.1 NCCCl C68611 [2,0,0,0,0,0|1,0,1]=4 180 B3R0.1 NCCF F39796 [2,0,0,0,0,0|1,0,1]=4 181 B3R0.2 C=C(C)[Mg+] K5651 [2,0,0,0,0,0|1,0,1]=4 182 B3R0.2 CC(=O)O F69263 [2,0,0,0,0,0|0,0,0]=2 183 B3R0.2 CC(=O)[O-] C69398 [2,0,0,0,0,0|0,0,1]=3 184 B3R0.2 CC(=O)[O-] M67642 [2,0,0,0,0,0|0,0,1]=3 185 B3R0.2 CC(=O)[O-] N62590 [2,0,0,0,0,0|0,0,1]=3 186 B3R0.2 CC(=O)[O-] P67455 [2,0,0,0,0,0|0,0,1]=3 187 B3R0.2 CC(=O)[O-] R62611 [2,0,0,0,0,0|0,0,1]=3 188 B3R0.2 CC(=O)[O-] S62515 [2,0,0,0,0,0|0,0,1]=3 189 B3R0.2 CC(C)N P39142 [2,0,0,0,0,0|0,0,1]=3 190 B3R0.2 C[S@](=O)[O-] S60840 [2,0,0,0,0,0|1,0,1]=4 191 B3R0.2 N=C(N)Cl C39757 [2,0,0,0,0,0|2,0,0]=4 192 B3R0.2 NC(=S)S A39756 [2,0,0,0,0,0|0,2,0]=4 193 B3R0.2 O=C([O-])[O-] S60755 [2,0,0,0,0,0|1,0,1]=4 194 B5R0.1 C#CCC(=O)O B38084 [1,1,0,0,0,0|0,0,1]=3 195 B5R0.1 C=C(C)CON M40345 [1,1,0,0,0,0|2,0,0]=4 196 B5R0.1 C=C(C)OCC E5573 [1,1,0,0,0,0|2,0,0]=4 197 B5R0.1 C=CC[C@H](C)O P62507 [1,1,0,0,0,0|2,0,0]=4 198 B5R0.1 CC#CC(=O)O B67945 [1,1,0,0,0,0|0,0,1]=3 199 B5R0.1 CC(=O)CC#N X40158 [1,1,0,0,0,0|1,0,1]=4 200 B5R0.1 CC(=O)CCCl C69539 [1,1,0,0,0,0|1,0,0]=3 201 B5R0.1 CC(C)\C=N\O I2624 [1,1,0,0,0,0|1,0,0]=3 202 B5R0.1 CCCB(O)O P5056 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.1 CCC[C@@H](C)N P16023 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.1 CCC[C@H](C)N P22363 [1,1,0,0,0,0|1,0,1]=4 205 B5R0.1 CCOC(=N)N E36845 [1,1,0,0,0,0|2,0,0]=4 206 B5R0.1 CCOC(=S)[S-] P69346 [1,1,0,0,0,0|0,2,0]=4 207 B5R0.1 CCOC(C)=N E68065 [1,1,0,0,0,0|2,0,0]=4 208 B5R0.1 CN(C)CC=O D39943 [1,1,0,0,0,0|2,0,0]=4 209 B5R0.1 CN(C)NC=O D66358 [1,1,0,0,0,0|2,0,0]=4 210 B5R0.1 CNCC(=O)O M68590 [1,1,0,0,0,0|0,0,0]=2 211 B5R0.1 CNCC(N)=O M68358 [1,1,0,0,0,0|1,0,0]=3 212 B5R0.1 COCC(=N)N M39928 [1,1,0,0,0,0|2,0,0]=4 213 B5R0.1 COCC(=O)O M69331 [1,1,0,0,0,0|0,0,0]=2 214 B5R0.1 COC[C@@H](C)N M40311 [1,1,0,0,0,0|0,0,1]=3 215 B5R0.1 COC[C@@H](C)O M39959 [1,1,0,0,0,0|1,0,1]=4 216 B5R0.1 COC[C@H](C)O M61064 [1,1,0,0,0,0|1,0,1]=4 217 B5R0.1 C[C@@H](N)CCO A10772 [1,1,0,0,0,0|0,0,1]=3 218 B5R0.1 C[C@H](N)CCO A10771 [1,1,0,0,0,0|0,0,1]=3 219 B5R0.1 C[C@H](N)CCO A39964 [1,1,0,0,0,0|0,0,1]=3 220 B5R0.1 C[C@H](O)CCO B68917 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.1 C\C(N)=C\C#N A60547 [1,1,0,0,0,0|1,0,1]=4 222 B5R0.1 N#CCC(N)=O C60562 [1,1,0,0,0,0|1,0,1]=4 223 B5R0.1 NCCC(N)=O A67869 [1,1,0,0,0,0|1,0,0]=3 224 B5R0.1 NCC[P@H](=O)O A39788 [1,1,0,0,0,0|1,0,0]=3 225 B5R0.1 NOCC(=O)O C40302 [1,1,0,0,0,0|0,0,0]=2 226 B5R0.1 O=C(O)\C=C\Br B9431 [1,1,0,0,0,0|0,0,2]=4 227 B5R0.1 O=[N+]([O-])CCO N39779 [1,1,0,0,0,0|1,0,1]=4 228 B5R0.3 C#CC(=O)OC M40108 [1,1,0,0,0,0|0,0,2]=4 229 B5R0.3 C=C(CO)CO M5145 [1,1,0,0,0,0|2,0,0]=4 230 B5R0.3 C=CC(=O)NC M37664 [1,1,0,0,0,0|2,0,0]=4 231 B5R0.3 C=C[C@H](C)ON B40346 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.3 C=C[C@H](N)CO A40343 [1,1,0,0,0,0|1,0,0]=3 233 B5R0.3 CC(CO)CO M60880 [1,1,0,0,0,0|1,0,1]=4 234 B5R0.3 CCC(=N)NO H39883 [1,1,0,0,0,0|1,0,0]=3 235 B5R0.3 CCC(=O)CN A32390 [1,1,0,0,0,0|1,0,0]=3 236 B5R0.3 CCC(=O)CO H36713 [1,1,0,0,0,0|0,0,0]=2 237 B5R0.3 CCC(N)CC P40440 [1,1,0,0,0,0|1,0,1]=4 238 B5R0.3 CC[C@@H](N)CO A39144 [1,1,0,0,0,0|0,0,1]=3 239 B5R0.3 CC[C@@H](O)CO B39955 [1,1,0,0,0,0|0,0,2]=4 240 B5R0.3 CC[C@H](N)CO A39145 [1,1,0,0,0,0|0,0,1]=3 241 B5R0.3 CC[C@H](O)CO B39956 [1,1,0,0,0,0|0,0,2]=4 242 B5R0.3 CNC(=O)CBr B60913 [1,1,0,0,0,0|2,0,0]=4 243 B5R0.3 CNC(=O)CCl C67921 [1,1,0,0,0,0|2,0,0]=4 244 B5R0.3 COC(=O)CN M69126 [1,1,0,0,0,0|0,0,0]=2 245 B5R0.3 COC(=O)CO M67586 [1,1,0,0,0,0|1,0,0]=3 246 B5R0.3 CO[C@@H](C)CN M40313 [1,1,0,0,0,0|1,0,1]=4 247 B5R0.3 CO[C@@H](C)CO M68380 [1,1,0,0,0,0|1,0,1]=4 248 B5R0.3 CO[C@H](C)CN M40312 [1,1,0,0,0,0|1,0,1]=4 249 B5R0.3 CO[C@H](C)CO M68381 [1,1,0,0,0,0|1,0,1]=4 250 B5R0.3 NCC(O)CN D38498 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.3 NC[C@@H](O)CCl A39888 [1,1,0,0,0,0|1,0,1]=4 252 B5R0.3 NC[C@@H](O)CO A67523 [1,1,0,0,0,0|0,0,2]=4 253 B5R0.3 NC[C@H](O)CCl A36622 [1,1,0,0,0,0|1,0,1]=4 254 B5R0.3 NC[C@H](O)CCl A39887 [1,1,0,0,0,0|1,0,1]=4 255 B5R0.3 NC[C@H](O)CF A28629 [1,1,0,0,0,0|1,0,1]=4 256 B5R0.3 NC[C@H](O)CO A38562 [1,1,0,0,0,0|0,0,2]=4 257 B5R0.3 NC[C@H](O)CO A67451 [1,1,0,0,0,0|0,0,2]=4 258 B5R0.3 NNC(=O)CO H32091 [1,1,0,0,0,0|1,0,0]=3 259 B5R0.3 O=C(CCl)CCl D4849 [1,1,0,0,0,0|2,0,0]=4 260 B5R0.3 O=CC(Br)C=O B2627 [1,1,0,0,0,0|1,0,1]=4 261 B5R0.3 O=C[C@H](O)CO D39873 [1,1,0,0,0,0|1,0,0]=3 262 B5R0.3 OC[C@@H](O)CCl C69122 [1,1,0,0,0,0|1,0,1]=4 263 B5R0.3 OC[C@@H](O)CF F60905 [1,1,0,0,0,0|1,0,1]=4 264 B5R0.3 OC[C@H](O)CCl C68371 [1,1,0,0,0,0|1,0,1]=4 265 B5R0.3 OC[C@H](O)CF F60904 [1,1,0,0,0,0|1,0,1]=4 266 B5R0.4 CC(C)(C)NO B41419 [1,1,0,0,0,0|2,0,0]=4 267 B5R0.4 CC(C)(F)CO F64897 [1,1,0,0,0,0|1,0,1]=4 268 B5R0.4 CC(C)(N)C#N A39161 [1,1,0,0,0,0|1,0,1]=4 269 B5R0.4 CC(C)(N)CN M25502 [1,1,0,0,0,0|1,0,1]=4 270 B5R0.4 CC(C)(N)CO A68632 [1,1,0,0,0,0|0,0,1]=3 271 B5R0.4 CC(C)(O)CN A10987 [1,1,0,0,0,0|1,0,1]=4 272 B5R0.4 CC(C)(O)CO M37968 [1,1,0,0,0,0|1,0,1]=4 273 B5R0.4 CCS(N)(=O)=O E39787 [1,1,0,0,0,0|1,0,1]=4 274 B7R0.2 CC(C)NC(=O)CCl P40378 [0,1,0,0,0,1|2,0,0]=4 275 B7R0.2 CC(C)OC(=O)CO I38145 [0,1,0,0,0,1|1,0,0]=3 276 B7R0.2 CC[C@H](C)CC(=O)O M41552 [0,1,0,0,0,1|1,0,0]=3 277 B7R0.2 CC[C@H](N)CC(=O)O A69512 [0,1,0,0,0,1|0,0,0]=2 278 B7R0.2 COC(=O)C=C(C)C M41461 [0,1,0,0,0,1|1,0,1]=4 279 B7R0.2 COC(=O)CC(=O)O M37882 [0,1,0,0,0,1|1,0,1]=4 280 B7R0.2 COC(=O)C[C@@H](C)N M41333 [0,1,0,0,0,1|0,0,0]=2 281 B7R0.2 COC(=O)C[C@@H](C)O M68364 [0,1,0,0,0,1|1,0,0]=3 282 B7R0.2 COC(=O)C[C@H](C)O M37970 [0,1,0,0,0,1|1,0,0]=3 283 B7R0.2 COC(=O)\C=C(\C)N M68908 [0,1,0,0,0,1|0,0,1]=3 284 B7R0.2 NC[C@@H](O)CC(=O)O A32052 [0,1,0,0,0,1|1,0,0]=3 285 B7R0.2 NC[C@H](O)CC(=O)O A67723 [0,1,0,0,0,1|1,0,0]=3 286 B7R0.2 N[C@@H](CO)CC(=O)O A38154 [0,1,0,0,0,1|0,0,0]=2 287 B7R0.9 CC(C)(C)OC(N)=O C10352 [0,1,0,0,0,1|2,0,0]=4 288 B7R0.9 CC(C)(N)CC(=O)O A40410 [0,1,0,0,0,1|0,0,0]=2 289 B7R0.9 CC(C)(O)CC(=O)[O-] C39647 [0,1,0,0,0,1|1,0,1]=4 290 B7R0.9 CS(=O)(=O)CC(=O)O M37911 [0,1,0,0,0,1|2,0,0]=4 291 B7R0.9 O=C(O)CC(F)(F)F T39832 [0,1,0,0,0,1|2,0,0]=4 292 B7R0.16 CC(C)C(=O)C(=O)[O-] S41304 [0,1,0,0,0,1|1,0,1]=4 293 B7R0.16 CC(C)[C@@H](N)C(=O)O A60652 [0,1,0,0,0,1|1,0,0]=3 294 B7R0.16 CC(C)[C@@H](O)C(=O)O H64151 [0,1,0,0,0,1|1,0,0]=3 295 B7R0.16 CC(C)[C@H](N)C(=N)O V67982 [0,1,0,0,0,1|2,0,0]=4 296 B7R0.16 CC(C)[C@H](O)C(=O)O H40392 [0,1,0,0,0,1|1,0,0]=3 297 B7R0.16 CC(O)C(N)C(=O)O T61081 [0,1,0,0,0,1|1,0,0]=3 298 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A67434 [0,1,0,0,0,1|1,0,0]=3 299 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O A40309 [0,1,0,0,0,1|2,0,0]=4 300 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O A68604 [0,1,0,0,0,1|1,0,0]=3 301 B7R0.16 O=C(O)C(=O)C(Br)Br D39815 [0,1,0,0,0,1|2,0,0]=4 302 B7R0.5 C#CC[C@@H](N)C(=O)O A41167 [0,2,0,0,0,0|0,0,0]=2 303 B7R0.5 C#CC[C@@H](N)C(=O)O A41354 [0,2,0,0,0,0|0,0,0]=2 304 B7R0.5 C#CC[C@H](N)C(=O)O A41168 [0,2,0,0,0,0|0,0,0]=2 305 B7R0.5 C#CC[C@H](N)C(=O)O A41353 [0,2,0,0,0,0|0,0,0]=2 306 B7R0.5 C#CC[C@H](N)C(=O)O A41355 [0,2,0,0,0,0|0,0,0]=2 307 B7R0.5 C=CC[C@@H](N)C(=O)O A41371 [0,2,0,0,0,0|0,0,0]=2 308 B7R0.5 C=CC[C@H](N)C(=O)O A68612 [0,2,0,0,0,0|0,0,0]=2 309 B7R0.5 CC(C)C(=O)CC#N M43378 [0,2,0,0,0,0|2,0,0]=4 310 B7R0.5 CC(C)C(=O)OCCl C24559 [0,2,0,0,0,0|1,0,0]=3 311 B7R0.5 CCC=C(C)C(=O)O M39198 [0,2,0,0,0,0|1,0,1]=4 312 B7R0.5 CCC[C@@H](N)C(=O)O N40406 [0,2,0,0,0,0|0,0,0]=2 313 B7R0.5 CCC[C@H](O)C(=O)O H40390 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.5 CCOC(=O)C(=O)O E36772 [0,2,0,0,0,0|1,0,1]=4 315 B7R0.5 CCOC(=O)C(C)=O E60800 [0,2,0,0,0,0|1,0,1]=4 316 B7R0.5 CCOC(=O)C(N)=O E60589 [0,2,0,0,0,0|1,0,1]=4 317 B7R0.5 CCOC(=O)C(N)=S E15645 [0,2,0,0,0,0|1,0,1]=4 318 B7R0.5 CCOC(=O)[C@@H](C)N A39194 [0,2,0,0,0,0|0,0,0]=2 319 B7R0.5 CCOC(=O)[C@@H](C)O E68607 [0,2,0,0,0,0|1,0,0]=3 320 B7R0.5 CCOC(=O)[C@H](C)F E41270 [0,2,0,0,0,0|1,0,0]=3 321 B7R0.5 CCOC(=O)[C@H](C)S E40385 [0,2,0,0,0,0|1,0,0]=3 322 B7R0.5 CC\C=C(/C)C(=O)O M41462 [0,2,0,0,0,0|1,0,1]=4 323 B7R0.5 COC[C@@H](N)C(=O)O A40353 [0,2,0,0,0,0|0,0,0]=2 324 B7R0.5 COC[C@@H](N)C(=O)O A61058 [0,2,0,0,0,0|0,0,0]=2 325 B7R0.5 COC[C@H](Br)C(=O)O B40233 [0,2,0,0,0,0|1,0,0]=3 326 B7R0.5 COC[C@H](N)C(=O)O A40354 [0,2,0,0,0,0|0,0,0]=2 327 B7R0.5 COC[C@H](N)C(=O)O A67760 [0,2,0,0,0,0|0,0,0]=2 328 B7R0.5 NCC[C@@H](N)C(=O)O D40355 [0,2,0,0,0,0|0,0,0]=2 329 B7R0.5 NCC[C@H](F)C(=O)O A63044 [0,2,0,0,0,0|1,0,0]=3 330 B7R0.5 NCC[C@H](N)C(=O)O D37858 [0,2,0,0,0,0|0,0,0]=2 331 B7R0.5 NCC[C@H](N)C(=O)O D68313 [0,2,0,0,0,0|0,0,0]=2 332 B7R0.5 NCC[C@H](O)C(=O)O A39157 [0,2,0,0,0,0|1,0,0]=3 333 B7R0.5 NOC[C@H](N)C(=O)O A39931 [0,2,0,0,0,0|0,0,0]=2 334 B7R0.5 N[C@@H](CCBr)C(=O)O A37762 [0,2,0,0,0,0|0,0,0]=2 335 B7R0.5 N[C@@H](CCO)C(=O)O A68603 [0,2,0,0,0,0|0,0,0]=2 336 B7R0.5 N[C@@H](CCS)C(=O)O H68345 [0,2,0,0,0,0|0,0,0]=2 337 B7R0.5 N[C@H](CCO)C(=O)O A68363 [0,2,0,0,0,0|0,0,0]=2 338 B7R0.5 N[C@H](CCS)C(=O)O A66150 [0,2,0,0,0,0|0,0,0]=2 339 B7R0.10 C=C(CBr)C(=O)OC M36843 [0,2,0,0,0,0|1,0,1]=4 340 B7R0.10 C=C(CO)C(=O)OC M7022 [0,2,0,0,0,0|1,0,1]=4 341 B7R0.10 CC[C@@H](N)C(=O)OC M61982 [0,2,0,0,0,0|0,0,0]=2 342 B7R0.10 CC[C@H](Br)C(=O)OC M68973 [0,2,0,0,0,0|1,0,0]=3 343 B7R0.10 CC[C@H](N)C(=O)OC M40408 [0,2,0,0,0,0|0,0,0]=2 344 B7R0.10 CC[C@H](N)C(=O)OC M41330 [0,2,0,0,0,0|0,0,0]=2 345 B7R0.10 CC[C@H](N)C(=O)OC M41334 [0,2,0,0,0,0|0,0,0]=2 346 B7R0.10 CN[C@@H](C)C(=O)OC M62351 [0,2,0,0,0,0|0,0,0]=2 347 B7R0.10 COC(=O)C(=O)CBr M2726 [0,2,0,0,0,0|1,0,1]=4 348 B7R0.10 COC(=O)[C@@H](Br)CO M40234 [0,2,0,0,0,0|1,0,0]=3 349 B7R0.10 COC(=O)[C@@H](C)CBr M41268 [0,2,0,0,0,0|1,0,0]=3 350 B7R0.10 COC(=O)[C@@H](C)CO M25480 [0,2,0,0,0,0|1,0,0]=3 351 B7R0.10 COC(=O)[C@@H](Cl)CCl M69066 [0,2,0,0,0,0|1,0,0]=3 352 B7R0.10 COC(=O)[C@@H](F)CO M60918 [0,2,0,0,0,0|1,0,0]=3 353 B7R0.10 COC(=O)[C@@H](N)CO M68693 [0,2,0,0,0,0|0,0,0]=2 354 B7R0.10 COC(=O)[C@@H](N)CO S64541 [0,2,0,0,0,0|0,0,0]=2 355 B7R0.10 COC(=O)[C@@H](O)CN M61501 [0,2,0,0,0,0|1,0,0]=3 356 B7R0.10 COC(=O)[C@@H](O)CO M40259 [0,2,0,0,0,0|1,0,0]=3 357 B7R0.10 COC(=O)[C@H](C)CO M40393 [0,2,0,0,0,0|1,0,0]=3 358 B7R0.10 COC(=O)[C@H](N)CCl M69012 [0,2,0,0,0,0|0,0,0]=2 359 B7R0.10 COC(=O)[C@H](N)CS M69349 [0,2,0,0,0,0|0,0,0]=2 360 B7R0.10 COC(=O)[C@H](O)CO M40258 [0,2,0,0,0,0|1,0,0]=3 361 B7R0.10 NNC(=O)[C@@H](N)CO S39933 [0,2,0,0,0,0|1,0,0]=3 362 B7R0.13 C#CC(C)(C)C(=O)O D24314 [0,2,0,0,0,0|1,0,0]=3 363 B7R0.13 C=CC(C)(C)C(=O)O D37320 [0,2,0,0,0,0|1,0,0]=3 364 B7R0.13 CC(=O)C(C)(C)C#N D9183 [0,2,0,0,0,0|1,0,1]=4 365 B7R0.13 CC(C)(C#N)C(=O)O C62304 [0,2,0,0,0,0|0,0,1]=3 366 B7R0.13 CC(C)(CF)C(=O)O F41272 [0,2,0,0,0,0|1,0,0]=3 367 B7R0.13 CC(C)(CN)C(N)=O A12146 [0,2,0,0,0,0|1,0,0]=3 368 B7R0.13 CC(C)(CO)C(=O)O H68365 [0,2,0,0,0,0|1,0,0]=3 369 B7R0.13 CC[C@@](C)(N)C(=O)O K69340 [0,2,0,0,0,0|0,0,0]=2 370 B7R0.13 CC[C@](C)(N)C(=O)O K68055 [0,2,0,0,0,0|0,0,0]=2 371 B7R0.13 C[C@@](N)(CO)C(=O)O M36868 [0,2,0,0,0,0|0,0,0]=2 372 B7R0.13 C[C@](N)(CO)C(=O)O A32019 [0,2,0,0,0,0|0,0,0]=2 373 B7R0.13 C[C@](O)(CBr)C(=O)O B40235 [0,2,0,0,0,0|1,0,0]=3 374 B7R0.13 NCC(F)(F)C(=O)O A62796 [0,2,0,0,0,0|1,0,0]=3 375 B7R0.13 NCC(F)(F)C(=O)O A67336 [0,2,0,0,0,0|1,0,0]=3 376 B7R0.14 CC(C)(C)C(=O)NN D40427 [0,2,0,0,0,0|2,0,0]=4 377 B7R0.14 CC(C)(O)C(=O)NN H39949 [0,2,0,0,0,0|2,0,0]=4 378 B7R0.14 COC(=O)C(C)(C)F M41271 [0,2,0,0,0,0|1,0,0]=3 379 B7R0.14 COC(=O)C(C)(C)N M67502 [0,2,0,0,0,0|0,0,0]=2 380 B7R0.15 CCC(CC)C(=O)[O-] M43580 [0,2,0,0,0,0|1,0,1]=4 381 B7R0.15 O=C(O)C(CBr)CBr B40213 [0,2,0,0,0,0|1,0,0]=3 382 B7R0.15 O=C(O)C(CS)CS M67176 [0,2,0,0,0,0|1,0,0]=3 383 B5R1.2 BrC1COC1 B5688 [1,0,0,1,0,0|1,0,1]=4 384 B5R1.2 C[C@H]1CCN1 M29512 [1,0,0,1,0,0|1,0,1]=4 385 B5R1.2 ClC1COC1 C8470 [1,0,0,1,0,0|1,0,1]=4 386 B5R1.2 IC1COC1 I5689 [1,0,0,1,0,0|1,0,1]=4 387 B5R1.2 NC1CCC1 C60561 [1,0,0,1,0,0|1,0,1]=4 388 B5R1.2 NC1CNC1 A5482 [1,0,0,1,0,0|1,0,1]=4 389 B5R1.2 NC1COC1 O5613 [1,0,0,1,0,0|0,0,1]=3 390 B5R1.2 NC1CSC1 T6025 [1,0,0,1,0,0|0,1,1]=4 391 B5R1.2 O=C1CCC1 C8674 [1,0,0,1,0,0|1,0,0]=3 392 B5R1.2 O=C1CNC1 A1318 [1,0,0,1,0,0|1,0,0]=3 393 B5R1.2 O=C1COC1 O4015 [1,0,0,1,0,0|2,0,0]=4 394 B5R1.2 O=C1CSC1 T6026 [1,0,0,1,0,0|2,0,0]=4 395 B5R1.2 OC1CNC1 H2864 [1,0,0,1,0,0|1,0,1]=4 396 B5R1.2 OC1COC1 O5686 [1,0,0,1,0,0|1,0,1]=4 397 B5R1.2 SC1COC1 O8471 [1,0,0,1,0,0|1,0,1]=4 398 B5R1.3 O=CC1CC1 C20058 [1,0,0,1,0,0|1,0,0]=3 399 B5R1.3 OC[C@@H]1CO1 X39872 [1,0,0,1,0,0|1,0,1]=4 400 B5R1.3 OC[C@H]1CO1 X60516 [1,0,0,1,0,0|1,0,1]=4 401 B5R1.4 C[C@@H]1C[C@H]1N M40340 [1,0,0,1,0,0|1,0,1]=4 402 B5R1.4 N[C@@H]1C[C@H]1F F32136 [1,0,0,1,0,0|1,0,1]=4 403 B5R1.5 CC1(N)CC1 M13330 [1,0,0,1,0,0|1,0,1]=4 404 B5R1.5 CC1(O)CC1 M22890 [1,0,0,1,0,0|1,0,1]=4 405 B7R1.2 CC1=CC(=O)NN1 M12010 [0,0,0,1,0,1|1,0,1]=4 406 B7R1.2 C[C@@H]1CNC(=O)C1 P22910 [0,0,0,1,0,1|2,0,0]=4 407 B7R1.2 C[C@@H]1COC(=O)N1 M32194 [0,0,0,1,0,1|1,0,0]=3 408 B7R1.2 C[C@@H]1C[C@H](O)CN1 M29502 [0,0,0,1,0,1|1,0,1]=4 409 B7R1.2 C[C@H]1CCC(=O)N1 M61805 [0,0,0,1,0,1|2,0,0]=4 410 B7R1.2 C[C@H]1COC(=O)N1 M40226 [0,0,0,1,0,1|1,0,0]=3 411 B7R1.2 C[C@H]1C[C@H](O)CN1 M29501 [0,0,0,1,0,1|1,0,1]=4 412 B7R1.2 NC1CCC(O)C1 A1764 [0,0,0,1,0,1|1,0,1]=4 413 B7R1.2 N[C@@H]1CC[C@@H](O)C1 A27718 [0,0,0,1,0,1|1,0,1]=4 414 B7R1.2 N[C@@H]1CC[C@H](O)C1 A11831 [0,0,0,1,0,1|1,0,1]=4 415 B7R1.2 N[C@@H]1CC[C@H](O)C1 A18160 [0,0,0,1,0,1|1,0,1]=4 416 B7R1.2 N[C@@H]1CNC(=O)C1 A11620 [0,0,0,1,0,1|1,0,0]=3 417 B7R1.2 N[C@@H]1CNC(=O)C1 A20556 [0,0,0,1,0,1|1,0,0]=3 418 B7R1.2 N[C@@H]1CNC(=O)C1 A24834 [0,0,0,1,0,1|1,0,0]=3 419 B7R1.2 N[C@@H]1CNC(=O)C1 P21713 [0,0,0,1,0,1|1,0,0]=3 420 B7R1.2 N[C@@H]1COC(=O)C1 A40337 [0,0,0,1,0,1|0,0,0]=2 421 B7R1.2 N[C@H]1CC[C@@H](O)C1 A18401 [0,0,0,1,0,1|1,0,1]=4 422 B7R1.2 N[C@H]1CC[C@H](O)C1 A11832 [0,0,0,1,0,1|1,0,1]=4 423 B7R1.2 N[C@H]1CC[C@H](O)C1 A20210 [0,0,0,1,0,1|1,0,1]=4 424 B7R1.2 N[C@H]1CNC(=O)C1 A27147 [0,0,0,1,0,1|1,0,0]=3 425 B7R1.2 N[C@H]1COC(=O)C1 A37707 [0,0,0,1,0,1|0,0,0]=2 426 B7R1.2 O=C1C=C(Br)CO1 B3416 [0,0,0,1,0,1|1,0,1]=4 427 B7R1.2 O=C1CC[C@H](O)C1 H22750 [0,0,0,1,0,1|2,0,0]=4 428 B7R1.2 O=C1C[C@@H](O)CN1 H22487 [0,0,0,1,0,1|2,0,0]=4 429 B7R1.2 O=C1C[C@@H](S)CN1 M12154 [0,0,0,1,0,1|2,0,0]=4 430 B7R1.2 O=C1C[C@H](O)CN1 H15629 [0,0,0,1,0,1|2,0,0]=4 431 B7R1.2 O=C1C[C@H](O)CN1 H38056 [0,0,0,1,0,1|2,0,0]=4 432 B7R1.2 O=C1OC[C@H](F)O1 F39135 [0,0,0,1,0,1|1,0,0]=3 433 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O M59914 [0,0,0,1,0,1|1,0,0]=3 434 B7R1.12 C[C@@H]1C[C@H]1C(=O)O M24588 [0,0,0,1,0,1|1,0,0]=3 435 B7R1.12 C[C@H]1C[C@H]1C(=O)O M24546 [0,0,0,1,0,1|1,0,0]=3 436 B7R1.12 C[C@H]1C[C@H]1C(=O)O M59857 [0,0,0,1,0,1|1,0,0]=3 437 B7R1.12 O=C(O)C1CC1F F20460 [0,0,0,1,0,1|1,0,0]=3 438 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F F8695 [0,0,0,1,0,1|1,0,0]=3 439 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I K67056 [0,0,0,1,0,1|1,0,0]=3 440 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F18516 [0,0,0,1,0,1|1,0,0]=3 441 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F21701 [0,0,0,1,0,1|1,0,0]=3 442 B7R1.12 O=C(O)[C@H]1C[C@@H]1F F21702 [0,0,0,1,0,1|1,0,0]=3 443 B7R1.16 CC1(N)CC(O)C1 A11703 [0,0,0,1,0,1|1,0,1]=4 444 B7R1.16 C[C@]1(N)C[C@@H](O)C1 A11704 [0,0,0,1,0,1|1,0,1]=4 445 B7R1.16 C[C@]1(N)C[C@H](O)C1 A11705 [0,0,0,1,0,1|1,0,1]=4 446 B7R1.16 C[C@]1(O)C[C@@H](N)C1 SB8010 [0,0,0,1,0,1|1,0,1]=4 447 B7R1.16 C[C@]1(O)C[C@H](N)C1 SB7371 [0,0,0,1,0,1|1,0,1]=4 448 B7R1.16 NC1CS(=O)(=O)C1 A26090 [0,0,0,1,0,1|1,0,1]=4 449 B7R1.16 NC1CS(=O)(=O)C1 A61262 [0,0,0,1,0,1|1,0,1]=4 450 B7R1.20 O=C(O)CC1CC1 C11216 [0,0,0,1,0,1|1,0,0]=3 451 B7R1.4 CN1NC=CC1=O M40184 [0,1,0,1,0,0|2,0,0]=4 452 B7R1.4 C[C@@H]1CNC[C@@H]1O M22730 [0,1,0,1,0,0|1,0,1]=4 453 B7R1.4 C[C@@H]1COC[C@H]1N F30099 [0,1,0,1,0,0|1,0,1]=4 454 B7R1.4 C[C@@H]1OCCC1=O M41223 [0,1,0,1,0,0|2,0,0]=4 455 B7R1.4 C[C@H]1CCCC1=O M41458 [0,1,0,1,0,0|2,0,0]=4 456 B7R1.4 C[C@H]1CCNC1=O M41257 [0,1,0,1,0,0|2,0,0]=4 457 B7R1.4 C[C@H]1CCOC1=O M41224 [0,1,0,1,0,0|1,0,0]=3 458 B7R1.4 NC1CCCC1O A40401 [0,1,0,1,0,0|1,0,1]=4 459 B7R1.4 NC1COCC1O A32163 [0,1,0,1,0,0|0,0,2]=4 460 B7R1.4 NN1CCCC1=O A22230 [0,1,0,1,0,0|2,0,0]=4 461 B7R1.4 N[C@@H]1CCC[C@@H]1O A67556 [0,1,0,1,0,0|1,0,1]=4 462 B7R1.4 N[C@@H]1CCC[C@H]1O A27146 [0,1,0,1,0,0|1,0,1]=4 463 B7R1.4 N[C@@H]1CCC[C@H]1O A40405 [0,1,0,1,0,0|1,0,1]=4 464 B7R1.4 N[C@@H]1CCC[C@H]1O A41326 [0,1,0,1,0,0|1,0,1]=4 465 B7R1.4 N[C@@H]1CCNC1=O A40242 [0,1,0,1,0,0|1,0,0]=3 466 B7R1.4 N[C@@H]1CCNC1=O A62971 [0,1,0,1,0,0|1,0,0]=3 467 B7R1.4 N[C@@H]1CCOC1=O H68344 [0,1,0,1,0,0|0,0,0]=2 468 B7R1.4 N[C@@H]1COC[C@@H]1N T10671 [0,1,0,1,0,0|1,0,1]=4 469 B7R1.4 N[C@@H]1COC[C@@H]1N X29480 [0,1,0,1,0,0|1,0,1]=4 470 B7R1.4 N[C@@H]1COC[C@H]1N T10670 [0,1,0,1,0,0|1,0,1]=4 471 B7R1.4 N[C@@H]1COC[C@H]1O A13516 [0,1,0,1,0,0|0,0,2]=4 472 B7R1.4 N[C@@H]1COC[C@H]1O A20318 [0,1,0,1,0,0|0,0,2]=4 473 B7R1.4 N[C@@H]1COC[C@H]1O A40351 [0,1,0,1,0,0|0,0,2]=4 474 B7R1.4 N[C@H]1CCC[C@@H]1O A24888 [0,1,0,1,0,0|1,0,1]=4 475 B7R1.4 N[C@H]1CCC[C@H]1O A41327 [0,1,0,1,0,0|1,0,1]=4 476 B7R1.4 N[C@H]1CCNC1=O A24294 [0,1,0,1,0,0|1,0,0]=3 477 B7R1.4 N[C@H]1CCOC1=O A40300 [0,1,0,1,0,0|0,0,0]=2 478 B7R1.4 N[C@H]1CCOC1=O A40335 [0,1,0,1,0,0|0,0,0]=2 479 B7R1.4 N[C@H]1COC[C@@H]1N T10669 [0,1,0,1,0,0|1,0,1]=4 480 B7R1.4 N[C@H]1COC[C@@H]1N T10672 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.4 N[C@H]1COC[C@@H]1O A13517 [0,1,0,1,0,0|0,0,2]=4 482 B7R1.4 O=C1NCC[C@@H]1O H20173 [0,1,0,1,0,0|2,0,0]=4 483 B7R1.4 O=C1NCC[C@@H]1O H37914 [0,1,0,1,0,0|2,0,0]=4 484 B7R1.4 O=C1NCC[C@H]1O H40227 [0,1,0,1,0,0|2,0,0]=4 485 B7R1.4 O=C1OCC[C@@H]1Br B31114 [0,1,0,1,0,0|1,0,0]=3 486 B7R1.8 CO[C@@H]1CC[C@H]1N M59743 [0,1,0,1,0,0|1,0,1]=4 487 B7R1.8 O=C1CC[C@@H]1CO H13228 [0,1,0,1,0,0|2,0,0]=4 488 B7R1.17 CC1(C)CCC1=O D60316 [0,1,0,1,0,0|2,0,0]=4 489 B7R1.17 CC1(C)OC[C@@H]1N D59836 [0,1,0,1,0,0|1,0,1]=4 490 B7R1.18 CC(=O)C1CCC1 C22926 [0,1,0,1,0,0|2,0,0]=4 491 B7R1.18 CC(=O)C1CNC1 A18542 [0,1,0,1,0,0|1,0,0]=3 492 B7R1.18 NC(=O)C1CCC1 C36760 [0,1,0,1,0,0|2,0,0]=4 493 B7R1.18 NC(=O)C1CNC1 A0189 [0,1,0,1,0,0|1,0,0]=3 494 B7R1.18 NC(=O)C1CNC1 A10232 [0,1,0,1,0,0|1,0,0]=3 495 B7R1.18 O=C(O)C1CCC1 C39184 [0,1,0,1,0,0|1,0,0]=3 496 B7R1.18 O=C(O)C1CNC1 A0022 [0,1,0,1,0,0|0,0,0]=2 497 B7R1.18 O=C(O)C1CNC1 A62344 [0,1,0,1,0,0|0,0,0]=2 498 B7R1.18 O=C(O)[C@@H]1CCN1 A0692 [0,1,0,1,0,0|0,0,0]=2 499 B7R1.18 O=C(O)[C@@H]1CCN1 A0705 [0,1,0,1,0,0|0,0,0]=2 500 B7R1.18 O=C(O)[C@@H]1CCO1 X60210 [0,1,0,1,0,0|1,0,0]=3 501 B7R1.18 O=C(O)[C@@H]1CCO1 X6939 [0,1,0,1,0,0|1,0,0]=3 502 B7R1.18 O=C(O)[C@H]1CCN1 A0706 [0,1,0,1,0,0|0,0,0]=2 503 B7R1.18 O=C(O)[C@H]1CCN1 A40336 [0,1,0,1,0,0|0,0,0]=2 504 B7R1.18 O=C(O)[C@H]1CCO1 X60294 [0,1,0,1,0,0|1,0,0]=3 505 B7R1.19 CC1(C(=O)Cl)CC1 M21667 [0,1,0,1,0,0|2,0,0]=4 506 B7R1.19 CC1(C(=O)O)CC1 M10729 [0,1,0,1,0,0|1,0,0]=3 507 B7R1.19 CC1(C(N)=O)CC1 M41258 [0,1,0,1,0,0|2,0,0]=4 508 B7R1.19 NC(=O)C1(N)CC1 A29804 [0,1,0,1,0,0|1,0,0]=3 509 B7R1.19 NC1(C(=O)O)CC1 A7850 [0,1,0,1,0,0|0,0,0]=2 510 B7R1.19 O=C(O)C1(Br)CC1 B40170 [0,1,0,1,0,0|1,0,0]=3 511 B7R1.19 O=C(O)C1(F)CC1 F32122 [0,1,0,1,0,0|1,0,0]=3 512 B7R1.19 O=C(O)C1(O)CC1 H13746 [0,1,0,1,0,0|1,0,0]=3 513 B7R1.22 CCC(=O)C1CC1 C24823 [0,1,0,1,0,0|2,0,0]=4 514 B7R1.22 N=C(NO)C1CC1 H38637 [0,1,0,1,0,0|2,0,0]=4 515 B7R1.22 NNC(=O)C1CC1 C7568 [0,1,0,1,0,0|2,0,0]=4 516 B7R0.6 CC(=O)NNC(C)C P40426 [0,0,0,0,0,2|2,0,0]=4 517 B7R0.6 CN(C)CCC(=O)O D41335 [0,0,0,0,0,2|2,0,0]=4 518 B7R0.6 NC(=O)CCC(=O)O A63078 [0,0,0,0,0,2|1,0,1]=4 519 B7R0.6 O=C(O)CCC(F)F D59737 [0,0,0,0,0,2|2,0,0]=4