0 B6R0.4 C#CCCC(=O)O M15288 [0,0,0,0,0,0|0,0,2]=2 1 B6R0.4 C=CCCC(=O)O M21389 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.4 CCCCC(=O)O M19748 [0,0,0,0,0,0|0,0,0]=0 3 B6R0.4 CCCCC(C)=O M20883 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.4 CCOCC(=O)O M28131 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.4 CSCCC(=O)O M20021 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.4 N=C(N)SCCN M20857 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.4 NCCCC(=O)O M15043 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.4 O=CNCC(=O)O M19686 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.1 CCCC(=O)O M19749 [1,0,0,0,0,0|0,0,0]=1 10 B5R0.1 CCCC(=O)[O-] M12232 [1,0,0,0,0,0|0,0,1]=2 11 B5R0.1 CCOC(N)=O M14805 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 CCSC(=N)N M27627 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CNCC(=O)O M17800 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 C[C@H](O)CCO M23286 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 C\C=C\C(=O)O M19987 [1,0,0,0,0,0|0,0,2]=3 16 B5R0.1 NCCC(=O)O M10320 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.1 NCCS(=O)O M20061 [1,0,0,0,0,0|2,0,0]=3 18 B5R0.1 NOCC(=O)O M20571 [1,0,0,0,0,0|2,0,0]=3 19 B5R0.2 CCCSSC M28231 [1,0,0,0,0,0|3,0,0]=4 20 B5R0.2 NCCCCN M19711 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.2 COC(=O)CC(C)=O M19541 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.2 NCC(O)CC(=O)O M16625 [0,1,0,0,0,0|1,0,0]=2 23 B7R0.2 NC[C@@H](F)C[PH](=O)O M14176 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.3 COC(=O)CCCN M27562 [0,1,0,0,0,0|1,0,0]=2 25 B7R0.4 CCCCCC(=O)O M19562 [0,1,0,0,0,0|0,0,0]=1 26 B7R0.4 CCCCCC(C)N M10956 [0,1,0,0,0,0|2,0,1]=4 27 B7R0.4 CCCCCC(C)O M28052 [0,1,0,0,0,0|1,0,1]=3 28 B7R0.4 C\C=C\C=C\C(=O)O M21338 [0,1,0,0,0,0|0,0,3]=4 29 B7R0.4 NCCCCC(=O)O M19658 [0,1,0,0,0,0|0,0,0]=1 30 B7R0.5 C#CCC(N)C(=O)O M22868 [0,1,0,0,0,0|0,0,2]=3 31 B7R0.5 C=CCC(C)C(=O)O M21378 [0,1,0,0,0,0|0,0,2]=3 32 B7R0.5 C=CC[C@H](N)C(=O)O M28117 [0,1,0,0,0,0|0,0,2]=3 33 B7R0.5 CCCC(C)C(=O)O M20371 [0,1,0,0,0,0|0,0,0]=1 34 B7R0.5 CCCC(N)C(=O)O M26165 [0,1,0,0,0,0|0,0,0]=1 35 B7R0.5 CCC[C@H](N)C(=O)O M19655 [0,1,0,0,0,0|0,0,0]=1 36 B7R0.5 CCOC(=O)C(C)=O M21386 [0,1,0,0,0,0|2,0,1]=4 37 B7R0.5 CC\C=C(/C)C(=O)O M21395 [0,1,0,0,0,0|0,0,2]=3 38 B7R0.5 CNC[C@H](N)C(=O)O M23698 [0,1,0,0,0,0|1,0,0]=2 39 B7R0.5 CSC[C@H](N)C(=O)O M21402 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.5 C[Se]C[C@H](N)C(=O)O M28563 [0,1,0,0,0,0|1,0,0]=2 41 B7R0.5 N#CC[C@H](N)C(=O)O M26550 [0,1,0,0,0,0|1,0,1]=3 42 B7R0.5 NC(CCS)C(=O)O M19720 [0,1,0,0,0,0|1,0,0]=2 43 B7R0.5 NCC[C@H](N)C(=O)O M20932 [0,1,0,0,0,0|1,0,0]=2 44 B7R0.5 N[C@@H](CCO)C(=O)O M19657 [0,1,0,0,0,0|1,0,0]=2 45 B7R0.6 CC(=O)CCC(=O)O M20243 [0,1,0,0,0,0|0,0,1]=2 46 B7R0.6 CC(=O)NCC(=O)O M19625 [0,1,0,0,0,0|1,0,1]=3 47 B7R0.6 CC(C)CCC(=O)O M27056 [0,1,0,0,0,0|0,0,0]=1 48 B7R0.6 N=C(N)NCC(=O)O M18468 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.6 O=C(O)CCC(=O)O M10390 [0,1,0,0,0,0|1,0,1]=3 50 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.6 O=C([O-])CCC(=O)[O-] M21558 [0,1,0,0,0,0|1,0,2]=4 52 B7R0.8 NCCCP(=O)(O)O M28162 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.8 NCCCS(=O)(=O)O M14268 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.8 NCCOP(=O)(O)O M19543 [0,1,0,0,0,0|3,0,0]=4 55 B7R1.2 CC1=CCC(=O)O1 M21296 [0,0,0,1,0,0|0,0,2]=3 56 B7R1.2 O=C1CCC(=O)O1 M27015 [0,0,0,1,0,0|1,0,1]=3 57 B7R1.3 NN1CCCCC1 M15389 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.3 O=C1CCCCO1 M19622 [0,0,0,1,0,0|0,0,0]=1 59 B7R1.14 O=S1(=O)CCCN1 M22208 [0,0,0,1,0,0|2,0,1]=4 60 B7R1.18 O=C(O)C1CCN1 M21404 [0,0,0,1,0,0|1,0,0]=2 61 B7R1.18 O=C(O)[C@@H]1CCN1 M29400 [0,0,0,1,0,0|1,0,0]=2 62 B4R0.1 C=CC(=O)O M19691 [2,0,0,0,0,0|0,0,2]=4 63 B4R0.1 CCC(=O)O M19664 [2,0,0,0,0,0|0,0,0]=2 64 B4R0.1 COC(N)=O M15223 [2,0,0,0,0,0|2,0,0]=4 65 B4R0.1 NC(=O)CI M23607 [2,0,0,0,0,0|2,0,0]=4 66 B4R0.1 NCC(=O)O M18816 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.1 NCC(=O)[O-] M18043 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 NCC(=O)[O-] M18204 [2,0,0,0,0,0|1,0,1]=4 69 B4R0.1 NCC(N)=O M12544 [2,0,0,0,0,0|2,0,0]=4 70 B4R0.1 O=C(O)CO M20606 [2,0,0,0,0,0|1,0,0]=3 71 B4R0.1 O=C([O-])CO M16838 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.1 O=C([O-])CS M22100 [2,0,0,0,0,0|1,0,1]=4 73 B4R0.1 O=CC(=O)O M19632 [2,0,0,0,0,0|1,0,1]=4 74 B4R0.2 C=CCSC M28472 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.2 CCCCO M19029 [2,0,0,0,0,0|0,0,0]=2 76 B4R0.2 CCNCC M24671 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.2 COCCO M19726 [2,0,0,0,0,0|1,0,0]=3 78 B4R0.2 NCCCN M19709 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.2 OCCCO M28314 [2,0,0,0,0,0|1,0,0]=3 80 B6R0.1 COC(=O)CCN M21383 [1,1,0,0,0,0|1,0,0]=3 81 B6R0.2 CC(=O)CC(=O)[O-] M19764 [1,1,0,0,0,0|0,0,2]=4 82 B6R0.2 CC(=O)CC(=O)[O-] M24625 [1,1,0,0,0,0|0,0,2]=4 83 B6R0.2 CC(=O)CC(C)C M20232 [1,1,0,0,0,0|1,0,0]=3 84 B6R0.2 CC(C)=CC(=O)O M19993 [1,1,0,0,0,0|0,0,2]=4 85 B6R0.2 CC(C)CC(=O)O M20269 [1,1,0,0,0,0|0,0,0]=2 86 B6R0.2 CC(C)CC(N)=O M14938 [1,1,0,0,0,0|1,0,0]=3 87 B6R0.2 CC(N)CC(=O)O M24529 [1,1,0,0,0,0|0,0,0]=2 88 B6R0.2 CC(O)CC(=O)O M19752 [1,1,0,0,0,0|0,0,0]=2 89 B6R0.2 CN(C)CC(=O)O M17822 [1,1,0,0,0,0|1,0,0]=3 90 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,1,0,0,0,0|0,0,0]=2 91 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,1,0,0,0,0|0,0,0]=2 92 B6R0.2 O=C(O)CC(=O)O M20038 [1,1,0,0,0,0|1,0,1]=4 93 B6R0.3 CC(CN)C(=O)O M19753 [1,1,0,0,0,0|1,0,0]=3 94 B6R0.3 CCC(=O)C(=O)O M19854 [1,1,0,0,0,0|0,0,1]=3 95 B6R0.3 CCC(O)C(=O)[O-] M19761 [1,1,0,0,0,0|0,0,1]=3 96 B6R0.3 CC[C@@H](N)C(=O)O M27073 [1,1,0,0,0,0|0,0,0]=2 97 B6R0.3 CC[C@H](N)C(=O)O M20001 [1,1,0,0,0,0|0,0,0]=2 98 B6R0.3 C[C@@H](CN)C(=O)O M20747 [1,1,0,0,0,0|1,0,0]=3 99 B6R0.3 C[C@@H](CN)C(=O)O M20765 [1,1,0,0,0,0|1,0,0]=3 100 B6R0.3 C\C=C(/C)C(=O)O M20293 [1,1,0,0,0,0|0,0,2]=4 101 B6R0.3 C\C=C(\C)C(=O)O M18821 [1,1,0,0,0,0|0,0,2]=4 102 B6R0.3 NC(CO)C(=O)O M18819 [1,1,0,0,0,0|1,0,0]=3 103 B6R0.3 NC(CO)C(=O)O M21581 [1,1,0,0,0,0|1,0,0]=3 104 B6R0.3 NC(CS)C(=O)O M18739 [1,1,0,0,0,0|1,0,0]=3 105 B6R0.3 NC(CS)C(=O)O M21191 [1,1,0,0,0,0|1,0,0]=3 106 B6R0.3 NCC(N)C(=O)O M19732 [1,1,0,0,0,0|1,0,0]=3 107 B6R0.3 NC[C@H](N)C(=O)O M20543 [1,1,0,0,0,0|1,0,0]=3 108 B6R0.3 NC[C@H](N)C(=O)O M20745 [1,1,0,0,0,0|1,0,0]=3 109 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [1,1,0,0,0,0|1,0,0]=3 110 B6R0.3 N[C@@H](CS)C(=O)O M24719 [1,1,0,0,0,0|1,0,0]=3 111 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [1,1,0,0,0,0|1,0,0]=3 112 B6R0.3 N[C@H](CO)C(=O)O M21605 [1,1,0,0,0,0|1,0,0]=3 113 B6R0.3 N[C@H](CS)C(=O)O M26137 [1,1,0,0,0,0|1,0,0]=3 114 B6R0.3 O=C(O)C(=O)CBr M20515 [1,1,0,0,0,0|1,0,1]=4 115 B6R0.5 NCCP(=O)(O)O M19574 [1,1,0,0,0,0|2,0,0]=4 116 B6R0.5 NCCS(=O)(=O)O M10303 [1,1,0,0,0,0|2,0,0]=4 117 B6R0.6 CCCCCCO M29392 [1,1,0,0,0,0|0,0,1]=3 118 B6R0.6 CCCCN=C=S M24585 [1,1,0,0,0,0|0,1,1]=4 119 B6R0.6 CCC\C=C\C=O M21392 [1,1,0,0,0,0|0,0,1]=3 120 B6R0.6 CC\C=C/CCO M27539 [1,1,0,0,0,0|0,0,2]=4 121 B6R0.6 COCCCCO M22101 [1,1,0,0,0,0|0,0,1]=3 122 B6R0.6 N#CCCCCCl M27271 [1,1,0,0,0,0|1,0,1]=4 123 B6R0.6 NCCCCCN M19735 [1,1,0,0,0,0|1,0,1]=4 124 B6R0.6 OCCNCCO M19680 [1,1,0,0,0,0|1,0,1]=4 125 B6R0.6 OCCSCCO M10422 [1,1,0,0,0,0|1,0,1]=4 126 B8R0.2 CCC(C)C(=O)C(=O)O M21412 [0,2,0,0,0,0|0,0,1]=3 127 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O M24252 [0,2,0,0,0,0|0,0,0]=2 128 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O M20000 [0,2,0,0,0,0|0,0,0]=2 129 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M15808 [0,2,0,0,0,0|0,0,0]=2 130 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO M19970 [0,2,0,0,0,0|1,0,1]=4 131 B8R0.5 CCOC(=O)CC(=O)O M19544 [0,2,0,0,0,0|0,0,1]=3 132 B8R0.5 CCOC(=O)CC(=O)[O-] M27553 [0,2,0,0,0,0|0,0,2]=4 133 B8R0.19 COC(=O)CC(=O)OC M20375 [0,2,0,0,0,0|1,0,1]=4 134 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M19677 [0,2,0,0,0,0|1,0,1]=4 135 B8R0.23 CC(C)C(N)CC(=O)O M20275 [0,2,0,0,0,0|0,0,0]=2 136 B8R0.23 CC(C)CC(=O)C(=O)O M19851 [0,2,0,0,0,0|0,0,1]=3 137 B8R0.23 CC(C)CC(N)C(=O)O M18908 [0,2,0,0,0,0|0,0,0]=2 138 B8R0.23 CC(C)CC(N)C(=O)O M19596 [0,2,0,0,0,0|0,0,0]=2 139 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [0,2,0,0,0,0|0,0,0]=2 140 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [0,2,0,0,0,0|0,0,0]=2 141 B8R0.23 CC(CC(=O)O)C(=O)O M19998 [0,2,0,0,0,0|1,0,1]=4 142 B8R0.23 CS(=O)C[C@@H](N)C(=O)O M27151 [0,2,0,0,0,0|1,0,0]=3 143 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [0,2,0,0,0,0|1,0,1]=4 144 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [0,2,0,0,0,0|1,0,1]=4 145 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [0,2,0,0,0,0|1,0,1]=4 146 B8R0.23 NC(CC(=O)O)C(=O)O M18824 [0,2,0,0,0,0|1,0,1]=4 147 B8R0.23 N[C@@H](CS(=O)O)C(=O)O M28360 [0,2,0,0,0,0|2,0,0]=4 148 B8R0.23 N[C@H](CC(=O)O)C(=O)O M19571 [0,2,0,0,0,0|1,0,1]=4 149 B8R0.23 O=C(O)CC(O)C(=O)O M19003 [0,2,0,0,0,0|1,0,1]=4 150 B8R0.23 O=C(O)CC(O)C(=O)O M27231 [0,2,0,0,0,0|1,0,1]=4 151 B8R0.23 O=C(O)CC(S)C(=O)O M23393 [0,2,0,0,0,0|1,0,1]=4 152 B8R0.23 O=C(O)C[C@H](O)C(=O)O M19676 [0,2,0,0,0,0|1,0,1]=4 153 B8R0.8 CCCCC(C)C(=O)O M21371 [0,2,0,0,0,0|0,0,0]=2 154 B8R0.8 CCCCC(O)C(=O)O M20063 [0,2,0,0,0,0|0,0,0]=2 155 B8R0.8 CCCC[C@H](N)C(=O)O M19595 [0,2,0,0,0,0|0,0,0]=2 156 B8R0.8 CSCCC(=O)C(=O)[O-] M28000 [0,2,0,0,0,0|0,0,2]=4 157 B8R0.8 CSCCC(N)C(=O)O M18867 [0,2,0,0,0,0|0,0,0]=2 158 B8R0.8 CSCCC(O)C(=O)[O-] M19845 [0,2,0,0,0,0|0,0,1]=3 159 B8R0.8 CSCC[C@H](N)C(=O)O M19651 [0,2,0,0,0,0|0,0,0]=2 160 B8R0.8 C[Se]CCC(N)C(=O)O M11993 [0,2,0,0,0,0|0,0,0]=2 161 B8R0.8 C[Se]CC[C@H](N)C(=O)O M20121 [0,2,0,0,0,0|0,0,0]=2 162 B8R0.8 NCCCC(N)C(=O)O M18420 [0,2,0,0,0,0|0,0,0]=2 163 B8R0.8 NCCC[C@@H](N)C(=O)O M12545 [0,2,0,0,0,0|0,0,0]=2 164 B8R0.8 NCCC[C@H](N)C(=O)O M15698 [0,2,0,0,0,0|0,0,0]=2 165 B8R0.8 NCCC[C@H](N)C(=O)O M27087 [0,2,0,0,0,0|0,0,0]=2 166 B8R0.9 C=CC(N)CCC(=O)O M11617 [0,2,0,0,0,0|0,0,1]=3 167 B8R0.9 C=CC(N)CCC(=O)O M15272 [0,2,0,0,0,0|0,0,1]=3 168 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,2,0,0,0,0|0,0,1]=3 169 B8R0.9 NCC(=O)NCC(=O)O M20028 [0,2,0,0,0,0|1,0,1]=4 170 B8R0.7 CC(=O)NCCCCN M20805 [0,2,0,0,0,0|1,0,0]=3 171 B8R0.7 CCCCCCC(=O)O M19552 [0,2,0,0,0,0|0,0,0]=2 172 B8R0.7 N=C(N)NCCCCN M19581 [0,2,0,0,0,0|2,0,0]=4 173 B8R0.7 NCCCCCC(=O)O M15254 [0,2,0,0,0,0|0,0,0]=2 174 B8R0.28 CC(=O)CCC=C(C)C M29386 [0,2,0,0,0,0|1,0,1]=4 175 B8R0.28 CC(=O)NCCC(=O)O M13947 [0,2,0,0,0,0|0,0,1]=3 176 B8R0.28 N=C(N)NCCC(=O)O M20869 [0,2,0,0,0,0|1,0,1]=4 177 B8R0.28 NC(=O)NCCC(=O)O M19721 [0,2,0,0,0,0|1,0,1]=4 178 B8R0.28 O=C(O)CCCC(=O)O M19551 [0,2,0,0,0,0|0,0,1]=3 179 B6R1.2 N=C1CCCS1 M27200 [1,0,0,1,0,0|1,1,0]=4 180 B6R1.2 O=C1CCCC1 M19695 [1,0,0,1,0,0|1,0,0]=3 181 B6R1.2 O=C1CCCN1 M20031 [1,0,0,1,0,0|1,0,0]=3 182 B6R1.2 O=C1CCSC1 M28139 [1,0,0,1,0,0|2,0,0]=4 183 B6R1.2 O=C1NCCN1 M10780 [1,0,0,1,0,0|2,0,0]=4 184 B8R1.1 CCC1CCC(=O)O1 M21388 [0,1,0,1,0,0|0,0,0]=2 185 B8R1.4 CC1CCNC(=N)C1 M27452 [0,1,0,1,0,0|2,0,0]=4 186 B8R1.5 CC1CCCCC1=O M28092 [0,1,0,1,0,0|1,0,0]=3 187 B8R1.5 NC1CCCNC1=O M26537 [0,1,0,1,0,0|1,0,0]=3 188 B8R1.5 O[C@@H]1CCCC[C@H]1O M19563 [0,1,0,1,0,0|0,0,2]=4 189 B8R1.22 O=C1CCCCCN1 M27265 [0,1,0,1,0,0|1,0,0]=3 190 B8R1.50 CC1=C(O)C(=O)CO1 M29509 [0,1,0,1,0,0|1,0,1]=4 191 B8R1.7 O=C(O)C1CCCN1 M18044 [0,1,0,1,0,0|0,0,0]=2 192 B8R1.7 O=C(O)C1CSCN1 M14520 [0,1,0,1,0,0|1,0,0]=3 193 B8R1.7 O=C(O)C1CSSC1 M24007 [0,1,0,1,0,0|1,0,0]=3 194 B8R1.7 O=C(O)[C@@H]1CSCN1 M18456 [0,1,0,1,0,0|1,0,0]=3 195 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [0,1,0,1,0,0|0,0,0]=2 196 B8R1.7 S=C([S-])N1CCCC1 M14759 [0,1,0,1,0,0|0,2,0]=4 197 B8R1.78 NC1(C(=O)O)CCC1 M27600 [0,1,0,1,0,0|0,0,0]=2 198 B8R1.21 CC1OC1P(=O)([O-])O M13788 [0,1,0,1,0,0|2,0,0]=4 199 B8R1.21 C[C@@H]1O[C@@H]1P(=O)(O)O M19829 [0,1,0,1,0,0|2,0,0]=4