0 B8R0.8 CCCCC(N)C(=O)O 02004 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.8 CCCCC(N)C(N)=O 12366 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.8 CCCC[C@@H](N)C(=O)O 03404 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.8 CCCC[C@H](N)C(=O)O 00353 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.8 CCCC[C@H](N)C(N)=O 16305 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.8 CSCCC(N)C(=O)O 01316 [0,0,0,0,0,0|0,0,0]=0 6 B8R0.8 CSCC[C@@H](N)C(=O)O 00740 [0,0,0,0,0,0|0,0,0]=0 7 B8R0.8 CSCC[C@@H](N)C(=O)[O-] 24268 [0,0,0,0,0,0|0,0,1]=1 8 B8R0.8 CSCC[C@H](N)C(N)=O 03109 [0,0,0,0,0,0|1,0,0]=1 9 B8R0.8 C[Se]CC[C@H](N)C(=O)O 00662 [0,0,0,0,0,0|0,1,0]=1 10 B8R0.8 NCCC[C@@H](N)C(=O)O 00237 [0,0,0,0,0,0|2,0,0]=2 11 B8R0.8 NCCC[C@H](N)C(=O)O 00236 [0,0,0,0,0,0|2,0,0]=2 12 B8R0.8 [N-]=[N+]=NC[C@@H](N)C(=O)O 30460 [0,0,0,0,0,0|3,0,0]=3 13 B8R0.8 [N-]=[N+]=NC[C@H](N)C(=O)O 30459 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.3 CCCC[C@@H](N)CO 16568 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.3 CCCC[C@H](N)CO 16569 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.3 CSCCC(N)CO 12387 [1,0,0,0,0,0|0,0,1]=2 17 B7R0.3 CSCC[C@@H](N)CO 03205 [1,0,0,0,0,0|0,0,1]=2 18 B7R0.3 CSCC[C@H](N)CO 03204 [1,0,0,0,0,0|0,0,1]=2 19 B7R0.4 CNCCCC(=O)O 06613 [1,0,0,0,0,0|1,0,0]=2 20 B7R0.4 NCCCCC(=O)O 06917 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.4 NCCCCC(=O)O 21636 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.4 NCCNCC(=O)O 09646 [1,0,0,0,0,0|3,0,0]=4 23 B7R0.4 O=C(Cl)CCCCBr 27364 [1,0,0,0,0,0|3,0,0]=4 24 B7R0.4 O=C(O)CCCCBr 22022 [1,0,0,0,0,0|2,0,0]=3 25 B7R0.4 O=C(O)CCCCCl 26912 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.5 C#CCC(N)C(=O)O 07081 [1,0,0,0,0,0|0,0,2]=3 27 B7R0.5 C#CCC(N)C(=O)O 32929 [1,0,0,0,0,0|0,0,2]=3 28 B7R0.5 C#CC[C@@H](N)C(=O)O 05998 [1,0,0,0,0,0|0,0,2]=3 29 B7R0.5 C#CC[C@H](N)C(=O)O 02726 [1,0,0,0,0,0|0,0,2]=3 30 B7R0.5 C#CC[C@H](N)C(=O)O 14298 [1,0,0,0,0,0|0,0,2]=3 31 B7R0.5 C=CCC(N)C(=O)O 14328 [1,0,0,0,0,0|0,0,2]=3 32 B7R0.5 C=CC[C@@H](N)C(=O)O 07440 [1,0,0,0,0,0|0,0,2]=3 33 B7R0.5 C=CC[C@H](N)C(=O)O 07441 [1,0,0,0,0,0|0,0,2]=3 34 B7R0.5 CCCC(=O)C(=O)[O-] 20956 [1,0,0,0,0,0|1,0,2]=4 35 B7R0.5 CCCC(N)C(=O)O 06818 [1,0,0,0,0,0|0,0,0]=1 36 B7R0.5 CCC[C@@H](N)C(=O)O 03406 [1,0,0,0,0,0|0,0,0]=1 37 B7R0.5 CCC[C@H](N)C(=O)O 02041 [1,0,0,0,0,0|0,0,0]=1 38 B7R0.5 CCC[C@H](N)C(N)=O 06143 [1,0,0,0,0,0|1,0,0]=2 39 B7R0.5 N#CC[C@H](N)C(=O)O 03323 [1,0,0,0,0,0|1,0,1]=3 40 B7R0.5 NC(CCO)C(=O)O 01898 [1,0,0,0,0,0|0,1,0]=2 41 B7R0.5 NCCC(N)C(=O)O 21652 [1,0,0,0,0,0|1,0,0]=2 42 B7R0.5 NCCC(O)C(=O)O 23190 [1,0,0,0,0,0|2,0,0]=3 43 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [1,0,0,0,0,0|1,0,0]=2 44 B7R0.5 NCC[C@H](N)C(=O)O 05121 [1,0,0,0,0,0|1,0,0]=2 45 B7R0.5 NCC[C@H](N)C(=O)O 14253 [1,0,0,0,0,0|1,0,0]=2 46 B7R0.5 NCC[C@H](O)C(=O)O 30407 [1,0,0,0,0,0|2,0,0]=3 47 B7R0.5 N[C@@H](CCO)C(=O)O 02051 [1,0,0,0,0,0|0,1,0]=2 48 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [1,0,0,0,0,0|0,0,0]=1 49 B7R0.5 N[C@H](CCO)C(=O)O 04449 [1,0,0,0,0,0|0,1,0]=2 50 B9R0.7 CC(=O)OC[C@@H](N)C(=O)O 06001 [0,1,0,0,0,0|2,0,0]=3 51 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 09096 [0,1,0,0,0,0|2,0,0]=3 52 B9R0.7 CC(=O)SC[C@@H](C)C(=O)O 05381 [0,1,0,0,0,0|3,0,0]=4 53 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 14266 [0,1,0,0,0,0|1,0,0]=2 54 B9R0.7 CC(C)CC[C@H](N)C(=O)O 07179 [0,1,0,0,0,0|1,0,0]=2 55 B9R0.7 CS(=O)CC[C@H](N)C(=O)O 03387 [0,1,0,0,0,0|0,0,1]=2 56 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 00156 [0,1,0,0,0,0|2,0,0]=3 57 B9R0.7 NC(=O)CC[C@@H](N)C(N)=O 05955 [0,1,0,0,0,0|3,0,0]=4 58 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 00157 [0,1,0,0,0,0|2,0,0]=3 59 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 29801 [0,1,0,0,0,0|2,0,0]=3 60 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 33066 [0,1,0,0,0,0|2,0,0]=3 61 B9R0.7 NC(=O)CC[C@H](N)C(N)=O 04430 [0,1,0,0,0,0|3,0,0]=4 62 B9R0.7 NC(=O)NC[C@H](N)C(=O)O 07092 [0,1,0,0,0,0|3,0,0]=4 63 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O 04427 [0,1,0,0,0,0|3,0,0]=4 64 B9R0.7 NC(=O)[C@H](N)CCC(=O)O 05966 [0,1,0,0,0,0|3,0,0]=4 65 B9R0.7 NC(CCC(=O)O)C(=O)O 00349 [0,1,0,0,0,0|2,0,0]=3 66 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 00161 [0,1,0,0,0,0|2,0,0]=3 67 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 00155 [0,1,0,0,0,0|2,0,0]=3 68 B9R0.8 CCCCC(N)C(=O)OC 08460 [0,1,0,0,0,0|1,0,0]=2 69 B9R0.8 CCCC[C@@H](N)C(=O)OC 14376 [0,1,0,0,0,0|1,0,0]=2 70 B9R0.8 CCCC[C@H](N)C(=O)OC 03405 [0,1,0,0,0,0|1,0,0]=2 71 B9R0.8 COC(=O)C(Br)CCCBr 28656 [0,1,0,0,0,0|3,0,0]=4 72 B9R0.8 COC(=O)C(N)CCSC 08458 [0,1,0,0,0,0|0,0,0]=1 73 B9R0.8 COC(=O)[C@@H](N)CCCN 06154 [0,1,0,0,0,0|2,0,0]=3 74 B9R0.8 COC(=O)[C@@H](N)CCSC 03105 [0,1,0,0,0,0|0,0,0]=1 75 B9R0.8 COC(=O)[C@H](N)CCSC 03106 [0,1,0,0,0,0|0,0,0]=1 76 B9R0.13 CCCC[C@H](NC)C(=O)O 09614 [0,1,0,0,0,0|1,0,0]=2 77 B9R0.42 COC(=O)CC(N)C(=O)O 06033 [0,1,0,0,0,0|0,1,1]=3 78 B9R0.42 COC(=O)C[C@@H](N)C(=O)O 05942 [0,1,0,0,0,0|0,1,1]=3 79 B9R0.42 COC(=O)C[C@H](N)C(=O)O 05886 [0,1,0,0,0,0|0,1,1]=3 80 B9R0.47 CCSCCC(N)C(=O)O 22060 [0,1,0,0,0,0|0,0,0]=1 81 B9R0.47 NCCCCC(N)C(=O)O 01315 [0,1,0,0,0,0|1,0,0]=2 82 B9R0.47 NCCCC[C@@H](N)C(=O)O 00204 [0,1,0,0,0,0|1,0,0]=2 83 B9R0.47 NCCCC[C@@H](N)C(=O)O 21332 [0,1,0,0,0,0|1,0,0]=2 84 B9R0.47 NCCCC[C@H](N)C(=O)O 00203 [0,1,0,0,0,0|1,0,0]=2 85 B9R0.47 NCCCC[C@H](N)C(=O)O 01742 [0,1,0,0,0,0|1,0,0]=2 86 B9R0.47 NCCCC[C@H](N)C(=O)O 07263 [0,1,0,0,0,0|1,0,0]=2 87 B9R0.47 NCCCC[C@H](N)C(=O)O 31938 [0,1,0,0,0,0|1,0,0]=2 88 B9R0.47 NCCCC[C@H](N)C(N)=O 04439 [0,1,0,0,0,0|2,0,0]=3 89 B9R0.47 NCCSC[C@H](N)C(=O)O 03295 [0,1,0,0,0,0|2,0,0]=3 90 B9R0.47 NC\C=C\CC(N)C(=O)O 16351 [0,1,0,0,0,0|1,0,1]=3 91 B9R0.47 [N-]=[N+]=NCC[C@@H](N)C(=O)O 30457 [0,1,0,0,0,0|2,0,0]=3 92 B9R0.47 [N-]=[N+]=NCC[C@H](N)C(=O)O 26430 [0,1,0,0,0,0|2,0,0]=3 93 B9R1.6 CC(=O)C1CCCCN1 18531 [0,0,0,1,0,0|2,0,0]=3 94 B9R1.6 O=C(Cl)C1CCOCC1 26191 [0,0,0,1,0,0|2,1,0]=4 95 B9R1.6 O=C(O)C1CC=CCC1 22460 [0,0,0,1,0,0|2,0,1]=4 96 B9R1.6 O=C(O)C1CCCCC1 21907 [0,0,0,1,0,0|2,0,0]=3 97 B9R1.6 O=C(O)C1CCCCN1 07064 [0,0,0,1,0,0|1,0,0]=2 98 B9R1.6 O=C(O)C1CCCNC1 06902 [0,0,0,1,0,0|3,0,0]=4 99 B9R1.6 O=C(O)C1CCCOC1 20871 [0,0,0,1,0,0|3,0,0]=4 100 B9R1.6 O=C(O)C1CCNCC1 06897 [0,0,0,1,0,0|2,0,0]=3 101 B9R1.6 O=C(O)C1CCOCC1 17128 [0,0,0,1,0,0|1,1,0]=3 102 B9R1.6 O=C(O)C1CCSCC1 26321 [0,0,0,1,0,0|1,0,0]=2 103 B9R1.6 O=C(O)C1CNCCN1 14029 [0,0,0,1,0,0|2,0,0]=3 104 B9R1.6 O=C(O)C1CNCCO1 07172 [0,0,0,1,0,0|3,0,0]=4 105 B9R1.6 O=C(O)C1COCCN1 17537 [0,0,0,1,0,0|2,0,0]=3 106 B9R1.6 O=C(O)C1CSCCN1 17381 [0,0,0,1,0,0|2,0,0]=3 107 B9R1.6 O=C(O)[C@@H]1CCCCN1 03414 [0,0,0,1,0,0|1,0,0]=2 108 B9R1.6 O=C(O)[C@@H]1CCCNC1 28509 [0,0,0,1,0,0|3,0,0]=4 109 B9R1.6 O=C(O)[C@@H]1COCCN1 17394 [0,0,0,1,0,0|2,0,0]=3 110 B9R1.6 O=C(O)[C@@H]1CSCCN1 17852 [0,0,0,1,0,0|2,0,0]=3 111 B9R1.6 O=C(O)[C@H]1CCCCN1 05974 [0,0,0,1,0,0|1,0,0]=2 112 B9R1.6 O=C(O)[C@H]1CCCNC1 28510 [0,0,0,1,0,0|3,0,0]=4 113 B9R1.6 O=C(O)[C@H]1COCCN1 18333 [0,0,0,1,0,0|2,0,0]=3 114 B9R1.6 O=C(O)[C@H]1COCCN1 19638 [0,0,0,1,0,0|2,0,0]=3 115 B9R1.35 CN1CCC(C(=O)O)C1 18528 [0,0,0,1,0,0|2,0,0]=3 116 B9R1.35 NC1CCC(C(=O)O)C1 17674 [0,0,0,1,0,0|3,0,0]=4 117 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 15487 [0,0,0,1,0,0|3,0,0]=4 118 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 15488 [0,0,0,1,0,0|3,0,0]=4 119 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 00620 [0,0,0,1,0,0|2,0,0]=3 120 B9R1.35 O=C1CC[C@H](C(=O)O)N1 05374 [0,0,0,1,0,0|2,0,0]=3 121 B9R1.35 O=C1N[C@H](C(=O)O)CS1 06280 [0,0,0,1,0,0|3,0,0]=4 122 B9R1.112 N[C@@H](CC1CC1)C(=O)O 07175 [0,0,0,1,0,0|1,0,0]=2 123 B9R1.112 N[C@H](CC1CC1)C(=O)O 11699 [0,0,0,1,0,0|1,0,0]=2 124 B9R1.112 N[C@H](CC1CC1)C(=O)O 16791 [0,0,0,1,0,0|1,0,0]=2 125 B9R1.163 CC1(C(=O)O)CCCN1 05781 [0,0,0,1,0,0|3,0,0]=4 126 B9R1.163 C[C@@]1(C(=O)O)CCCN1 08219 [0,0,0,1,0,0|3,0,0]=4 127 B9R1.163 C[C@]1(C(=O)O)CCCN1 14286 [0,0,0,1,0,0|3,0,0]=4 128 B9R1.163 NC1(C(=O)O)CCCC1 03534 [0,0,0,1,0,0|1,0,0]=2 129 B9R1.163 NC1(C(=O)O)CCSC1 18021 [0,0,0,1,0,0|0,0,0]=1 130 B9R0.4 CSCC[C@H](N)CC(=O)O 12755 [0,0,0,0,0,1|0,0,0]=1 131 B6R0.1 CCC[C@@H](N)CO 16570 [2,0,0,0,0,0|0,0,1]=3 132 B6R0.1 CCC[C@H](N)CO 16550 [2,0,0,0,0,0|0,0,1]=3 133 B6R0.4 C#CCCC(=O)O 26911 [2,0,0,0,0,0|0,0,2]=4 134 B6R0.4 C#CCCC(=O)O 29558 [2,0,0,0,0,0|0,0,2]=4 135 B6R0.4 NCCCC(=O)O 04887 [2,0,0,0,0,0|1,0,0]=3 136 B6R0.4 O=C(O)CCCBr 26847 [2,0,0,0,0,0|1,0,0]=3 137 B6R0.4 O=C(O)CCCS 22299 [2,0,0,0,0,0|0,0,0]=2 138 B6R0.6 CCCCCC=O 24524 [2,0,0,0,0,0|1,0,0]=3 139 B6R0.3 CC(CN)C(=O)O 21653 [2,0,0,0,0,0|2,0,0]=4 140 B6R0.3 CCC(O)C(=O)[O-] 21649 [2,0,0,0,0,0|1,0,1]=4 141 B6R0.3 CC[C@@H](N)C(=O)O 00806 [2,0,0,0,0,0|0,0,0]=2 142 B6R0.3 CC[C@H](N)C(=O)O 01432 [2,0,0,0,0,0|0,0,0]=2 143 B6R0.3 CC[C@H](N)C(N)=O 05812 [2,0,0,0,0,0|1,0,0]=3 144 B6R0.3 CC[C@H](N)C(N)=O 11653 [2,0,0,0,0,0|1,0,0]=3 145 B6R0.3 CC[C@H](O)C(=O)O 21126 [2,0,0,0,0,0|1,0,0]=3 146 B6R0.3 CNC(C)C(=O)O 06342 [2,0,0,0,0,0|2,0,0]=4 147 B6R0.3 CN[C@@H](C)C(=O)O 02647 [2,0,0,0,0,0|2,0,0]=4 148 B6R0.3 CN[C@H](C)C(=O)O 04405 [2,0,0,0,0,0|2,0,0]=4 149 B6R0.3 NC(=O)[C@@H](N)CO 09121 [2,0,0,0,0,0|1,1,0]=4 150 B6R0.3 NC(CCl)C(=O)O 06231 [2,0,0,0,0,0|1,0,0]=3 151 B6R0.3 NC(CF)C(=O)O 07044 [2,0,0,0,0,0|1,0,0]=3 152 B6R0.3 NC(CO)C(=O)O 00556 [2,0,0,0,0,0|0,1,0]=3 153 B6R0.3 NC(CS)C(=O)O 21500 [2,0,0,0,0,0|0,0,0]=2 154 B6R0.3 NC(CS)C(=O)O 21624 [2,0,0,0,0,0|0,0,0]=2 155 B6R0.3 NC(CS)C(=O)O 21654 [2,0,0,0,0,0|0,0,0]=2 156 B6R0.3 NCC(N)C(=O)O 21559 [2,0,0,0,0,0|1,0,0]=3 157 B6R0.3 NCC(O)C(=O)O 07068 [2,0,0,0,0,0|2,0,0]=4 158 B6R0.3 NC[C@@H](N)C(=O)O 05645 [2,0,0,0,0,0|1,0,0]=3 159 B6R0.3 NC[C@H](N)C(=O)O 01314 [2,0,0,0,0,0|1,0,0]=3 160 B6R0.3 N[C@@H](CCl)C(=O)O 06226 [2,0,0,0,0,0|1,0,0]=3 161 B6R0.3 N[C@@H](CCl)C(=O)O 06227 [2,0,0,0,0,0|1,0,0]=3 162 B6R0.3 N[C@@H](CO)C(=O)O 00279 [2,0,0,0,0,0|0,1,0]=3 163 B6R0.3 N[C@@H](CS)C(=O)O 00085 [2,0,0,0,0,0|0,0,0]=2 164 B6R0.3 N[C@@H](CS)C(=O)O 00087 [2,0,0,0,0,0|0,0,0]=2 165 B6R0.3 N[C@@H](CS)C(=O)O 00437 [2,0,0,0,0,0|0,0,0]=2 166 B6R0.3 N[C@@H](CS)C(=O)O 24758 [2,0,0,0,0,0|0,0,0]=2 167 B6R0.3 N[C@@H](CS)C(=O)O 31108 [2,0,0,0,0,0|0,0,0]=2 168 B6R0.3 N[C@H](CCl)C(=O)O 06229 [2,0,0,0,0,0|1,0,0]=3 169 B6R0.3 N[C@H](CO)C(=O)O 00262 [2,0,0,0,0,0|0,1,0]=3 170 B6R0.3 N[C@H](CS)C(=O)O 00086 [2,0,0,0,0,0|0,0,0]=2 171 B6R0.3 N[C@H](CS)C(=O)O 21754 [2,0,0,0,0,0|0,0,0]=2 172 B8R0.5 C#CC[C@@H](N)CC(=O)O 15526 [1,1,0,0,0,0|1,0,1]=4 173 B8R0.5 C#CC[C@H](N)CC(=O)O 15420 [1,1,0,0,0,0|1,0,1]=4 174 B8R0.5 C=CC[C@@H](N)CC(=O)O 15491 [1,1,0,0,0,0|1,0,1]=4 175 B8R0.5 C=CC[C@H](N)CC(=O)O 15399 [1,1,0,0,0,0|1,0,1]=4 176 B8R0.7 CCCCCCC(=O)O 30743 [1,1,0,0,0,0|1,0,0]=3 177 B8R0.7 NCCCCCC(=O)O 02556 [1,1,0,0,0,0|1,0,0]=3 178 B8R0.7 O=C(Cl)CCCCCBr 26761 [1,1,0,0,0,0|2,0,0]=4 179 B8R0.7 O=C(O)CCCCCBr 24477 [1,1,0,0,0,0|1,0,0]=3 180 B8R0.7 O=C(O)CCCCCS 29135 [1,1,0,0,0,0|1,0,0]=3 181 B8R0.28 CC(=O)NCCC(=O)O 01739 [1,1,0,0,0,0|2,0,0]=4 182 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 03252 [1,1,0,0,0,0|0,0,0]=2 183 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 05844 [1,1,0,0,0,0|0,0,0]=2 184 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 05935 [1,1,0,0,0,0|0,0,0]=2 185 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 06031 [1,1,0,0,0,0|0,0,0]=2 186 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 00263 [1,1,0,0,0,0|0,0,0]=2 187 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 12377 [1,1,0,0,0,0|0,0,0]=2 188 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 06110 [1,1,0,0,0,0|1,0,0]=3 189 B8R0.2 CO[C@H](C)[C@H](N)C(=O)O 12105 [1,1,0,0,0,0|0,1,0]=3 190 B8R0.15 CCC[C@H](NC)C(=O)O 09615 [1,1,0,0,0,0|0,0,0]=2 191 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 16740 [1,1,0,0,0,0|0,0,2]=4 192 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 16741 [1,1,0,0,0,0|0,0,2]=4 193 B8R0.23 C=C(C)C[C@H](N)C(=O)O 05807 [1,1,0,0,0,0|0,0,1]=3 194 B8R0.23 CC(C)CC(N)C(=O)O 00369 [1,1,0,0,0,0|0,0,0]=2 195 B8R0.23 CC(C)CC(N)C(N)=O 08455 [1,1,0,0,0,0|1,0,0]=3 196 B8R0.23 CC(C)C[C@@H](N)C(=O)O 00199 [1,1,0,0,0,0|0,0,0]=2 197 B8R0.23 CC(C)C[C@@H](N)C(N)=O 03088 [1,1,0,0,0,0|1,0,0]=3 198 B8R0.23 CC(C)C[C@@H](N)C(N)=O 08444 [1,1,0,0,0,0|1,0,0]=3 199 B8R0.23 CC(C)C[C@@H](O)C(=O)O 14809 [1,1,0,0,0,0|1,0,0]=3 200 B8R0.23 CC(C)C[C@H](N)C(=O)O 00200 [1,1,0,0,0,0|0,0,0]=2 201 B8R0.23 CC(C)C[C@H](N)C(=O)O 29817 [1,1,0,0,0,0|0,0,0]=2 202 B8R0.23 CC(C)C[C@H](N)C(=O)O 33065 [1,1,0,0,0,0|0,0,0]=2 203 B8R0.23 CC(C)C[C@H](N)C(N)=O 03087 [1,1,0,0,0,0|1,0,0]=3 204 B8R0.23 CC(C)C[C@H](N)C(N)=O 08821 [1,1,0,0,0,0|1,0,0]=3 205 B8R0.23 CC(C)C[C@H](O)C(=O)O 06277 [1,1,0,0,0,0|1,0,0]=3 206 B8R0.23 NC(=O)CC(N)C(=O)O 21823 [1,1,0,0,0,0|0,1,1]=4 207 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 00454 [1,1,0,0,0,0|0,1,1]=4 208 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00026 [1,1,0,0,0,0|0,1,1]=4 209 B8R0.23 NC(=O)C[C@H](N)C(=O)O 00464 [1,1,0,0,0,0|0,1,1]=4 210 B8R0.23 NC(CC(=O)O)C(=O)O 00626 [1,1,0,0,0,0|0,1,1]=4 211 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 00028 [1,1,0,0,0,0|0,1,1]=4 212 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 00794 [1,1,0,0,0,0|0,1,1]=4 213 B8R0.23 N[C@H](CC(=O)O)C(=O)O 00370 [1,1,0,0,0,0|0,1,1]=4 214 B10R0.6 NCCCC[C@H](N)CC(=O)O 12756 [0,1,0,0,0,1|1,0,0]=3 215 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O 12760 [0,1,0,0,0,1|2,0,0]=4 216 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 12761 [0,1,0,0,0,1|2,0,0]=4 217 B10R0.96 N[C@H](CCC(=O)O)CC(=O)O 31967 [0,1,0,0,0,1|2,0,0]=4 218 B10R0.13 CC(C)C[C@H](N)[C@H](O)C(=O)O 16732 [0,2,0,0,0,0|2,0,0]=4 219 B10R0.43 CC(N)(CCC(=O)O)C(=O)O 21353 [0,2,0,0,0,0|2,0,0]=4 220 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O 03342 [0,2,0,0,0,0|2,0,0]=4 221 B10R0.57 COC(=O)[C@H](N)CCC(=O)O 14940 [0,2,0,0,0,0|2,0,0]=4 222 B10R0.82 COC(=O)CCC(N)C(=O)O 12415 [0,2,0,0,0,0|0,1,0]=3 223 B10R0.82 COC(=O)CC[C@@H](N)C(=O)O 05957 [0,2,0,0,0,0|0,1,0]=3 224 B10R0.82 COC(=O)CC[C@H](N)C(=O)O 06044 [0,2,0,0,0,0|0,1,0]=3 225 B10R0.82 COC(=O)CC[C@H](N)C(N)=O 11409 [0,2,0,0,0,0|1,1,0]=4 226 B10R0.82 NCC(O)CCC(N)C(=O)O 03374 [0,2,0,0,0,0|1,0,0]=3 227 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O 06345 [0,2,0,0,0,0|2,0,0]=4 228 B10R0.92 CC(C)(C)OC[C@@H](N)C(=O)O 03138 [0,2,0,0,0,0|2,0,0]=4 229 B10R0.92 CC(C)(C)OC[C@H](N)C(=O)O 00429 [0,2,0,0,0,0|2,0,0]=4 230 B10R0.92 CC(C)(C)SC[C@@H](N)C(=O)O 05951 [0,2,0,0,0,0|2,0,0]=4 231 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O 03050 [0,2,0,0,0,0|2,0,0]=4 232 B10R0.92 CS(=O)(=O)CC[C@H](N)C(=O)O 03386 [0,2,0,0,0,0|0,0,1]=3 233 B10R0.92 NC(CCC(F)(F)F)C(=O)O 28163 [0,2,0,0,0,0|2,0,0]=4 234 B10R0.92 NC(CCS(=O)(=O)O)C(=O)O 21576 [0,2,0,0,0,0|1,0,1]=4 235 B10R0.93 N[C@@H](C[C@@H](O)C(=O)O)C(=O)O 07066 [0,2,0,0,0,0|2,0,0]=4 236 B10R0.93 N[C@@H](C[C@H](O)C(=O)O)C(=O)O 07065 [0,2,0,0,0,0|2,0,0]=4 237 B10R0.19 CCOC(=O)C(N)CCSC 08457 [0,2,0,0,0,0|0,0,0]=2 238 B10R0.19 CCOC(=O)[C@@H](N)CCCN 12090 [0,2,0,0,0,0|2,0,0]=4 239 B10R0.19 CCOC(=O)[C@@H](N)CCSC 03103 [0,2,0,0,0,0|0,0,0]=2 240 B10R0.19 CCOC(=O)[C@H](N)CCSC 03104 [0,2,0,0,0,0|0,0,0]=2 241 B10R0.46 COC(=O)CC(N)C(=O)OC 06034 [0,2,0,0,0,0|0,1,1]=4 242 B10R0.46 COC(=O)C[C@@H](N)C(=O)OC 05943 [0,2,0,0,0,0|0,1,1]=4 243 B10R0.46 COC(=O)C[C@H](N)C(=O)OC 05887 [0,2,0,0,0,0|0,1,1]=4 244 B10R0.83 COC(=O)[C@@H](N)CCCCN 03095 [0,2,0,0,0,0|1,0,0]=3 245 B10R0.86 CN[C@@H](CCCCN)C(=O)O 06350 [0,2,0,0,0,0|1,0,0]=3 246 B10R0.88 CCCC[C@H](NC=O)C(=O)O 08117 [0,2,0,0,0,0|1,0,0]=3 247 B10R0.88 CSCC[C@H](NC=O)C(=O)O 08110 [0,2,0,0,0,0|0,0,0]=2 248 B10R0.75 CNCCCC[C@H](N)C(=O)O 06133 [0,2,0,0,0,0|1,0,0]=3 249 B10R0.75 [N-]=[N+]=NCCC[C@@H](N)C(=O)O 30461 [0,2,0,0,0,0|2,0,0]=4 250 B10R0.75 [N-]=[N+]=NCCC[C@H](N)C(=O)O 30458 [0,2,0,0,0,0|2,0,0]=4 251 B10R0.98 CC(=O)NCC[C@H](N)C(=O)O 30484 [0,2,0,0,0,0|1,0,0]=3 252 B10R0.98 NC(CCCC(=O)O)C(=O)O 03290 [0,2,0,0,0,0|1,0,1]=4 253 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O 00364 [0,2,0,0,0,0|1,0,1]=4 254 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O 00629 [0,2,0,0,0,0|2,0,0]=4 255 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O 04071 [0,2,0,0,0,0|1,0,1]=4 256 B8R1.2 O=CC1CCCCC1 24451 [1,0,0,1,0,0|2,0,0]=4 257 B8R1.2 O=CC1CCOCC1 17391 [1,0,0,1,0,0|1,1,0]=4 258 B8R1.4 CC1=CC(=O)CCC1 26783 [1,0,0,1,0,0|2,0,0]=4 259 B8R1.7 CC(=O)C1CCNC1 26376 [1,0,0,1,0,0|2,0,0]=4 260 B8R1.7 O=C(O)C1CCCN1 01318 [1,0,0,1,0,0|2,0,0]=4 261 B8R1.7 O=C(O)C1CCNC1 17812 [1,0,0,1,0,0|1,0,0]=3 262 B8R1.7 O=C(O)[C@@H]1CCCN1 00256 [1,0,0,1,0,0|2,0,0]=4 263 B8R1.7 O=C(O)[C@@H]1CCCO1 30721 [1,0,0,1,0,0|2,0,0]=4 264 B8R1.7 O=C(O)[C@@H]1CSCN1 02603 [1,0,0,1,0,0|1,0,0]=3 265 B8R1.7 O=C(O)[C@H]1CCCN1 00355 [1,0,0,1,0,0|2,0,0]=4 266 B8R1.7 O=C(O)[C@H]1CCCO1 30720 [1,0,0,1,0,0|2,0,0]=4 267 B8R1.7 O=C(O)[C@H]1CSCN1 05346 [1,0,0,1,0,0|1,0,0]=3 268 B8R1.54 N[C@@H](C(=O)O)C1CC1 16797 [1,0,0,1,0,0|0,0,0]=2 269 B8R1.54 N[C@H](C(=O)O)C1CC1 16798 [1,0,0,1,0,0|0,0,0]=2 270 B8R1.78 NC1(C(=O)O)CCC1 17049 [1,0,0,1,0,0|0,0,0]=2 271 B10R1.18 O=C(O)CC1COCCN1 19456 [0,0,0,1,0,1|2,0,0]=4 272 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 07173 [0,1,0,1,0,0|1,0,0]=3 273 B10R1.23 N[C@H](C(=O)O)C1CCCC1 07174 [0,1,0,1,0,0|1,0,0]=3 274 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 24166 [0,1,0,1,0,0|2,0,0]=4 275 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 24210 [0,1,0,1,0,0|2,0,0]=4 276 B10R1.14 COC(=O)C1CCC(=O)N1 24266 [0,1,0,1,0,0|2,0,0]=4 277 B10R1.14 COC(=O)[C@@H]1CCC(=O)N1 03133 [0,1,0,1,0,0|2,0,0]=4 278 B10R1.15 COC(=O)[C@@H]1CCCCN1 06092 [0,1,0,1,0,0|1,0,0]=3 279 B10R1.15 COC(=O)[C@H]1CCCCN1 05975 [0,1,0,1,0,0|1,0,0]=3 280 B10R1.113 CN1CCNC(C(=O)O)C1 18074 [0,1,0,1,0,0|2,0,0]=4 281 B10R1.113 CN1CCOC(C(=O)O)C1 19014 [0,1,0,1,0,0|2,0,0]=4 282 B10R1.363 NC1(C(=O)O)CCCCC1 06858 [0,1,0,1,0,0|1,0,0]=3 283 B10R1.363 NC1(C(=O)O)CCNCC1 10940 [0,1,0,1,0,0|1,0,0]=3