0 B5R0.3 C(C(CO)O)O S2766 [0,0,0,0,0,0|0,2,0]=2 1 B4R0.1 C(C(=O)O)N S4821 [1,0,0,0,0,0|1,1,1]=4 2 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|0,2,1]=4 3 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|0,2,1]=4 4 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|0,2,1]=4 5 B4R0.1 C(C(=O)O)O S6272 [1,0,0,0,0,0|0,2,1]=4 6 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|1,1,1]=4 7 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|1,1,1]=4 8 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|1,1,1]=4 9 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|1,1,1]=4 10 B4R0.1 CC(CO)O S6258 [1,0,0,0,0,0|0,1,0]=2 11 B6R0.3 C(C(C(=O)O)N)O S5545 [0,1,0,0,0,0|1,1,1]=4 12 B6R0.3 C(C(C(=O)O)N)O S6224 [0,1,0,0,0,0|1,1,1]=4 13 B6R0.3 C(C(C(=O)O)N)O S9353 [0,1,0,0,0,0|1,1,1]=4 14 B6R0.3 C(C(C(=O)O)N)S S4815 [0,1,0,0,0,0|1,0,1]=3 15 B6R0.3 C(C(C(=O)O)N)S S5635 [0,1,0,0,0,0|1,0,1]=3 16 B6R0.3 CC(CN)C(=O)O S6134 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.3 CCC(C(=O)O)N S6203 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.3 CCC(C(=O)O)N S6330 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 CCC(C(=O)O)O S6119 [0,1,0,0,0,0|1,1,1]=4 20 B3R0.1 C(CO)N S6210 [2,0,0,0,0,0|1,0,0]=3 21 B3R0.1 C(CS)N S4206 [2,0,0,0,0,0|1,0,0]=3 22 B3R0.1 C(CS)N S6402 [2,0,0,0,0,0|1,0,0]=3 23 B5R0.4 C(C(Br)(Br)Br)O S4508 [1,1,0,0,0,0|2,0,0]=4 24 B5R0.4 C(C(Br)(Br)Br)O S4508 [1,1,0,0,0,0|2,0,0]=4 25 B5R0.5 CC(C(=O)O)N S3203 [1,1,0,0,0,0|1,0,1]=4 26 B5R0.5 CC(C(=O)O)N S5631 [1,1,0,0,0,0|1,0,1]=4 27 B5R0.5 CC(C(=O)O)O S6250 [1,1,0,0,0,0|0,1,1]=4 28 B5R0.5 CC(C(C)O)O S6040 [1,1,0,0,0,0|0,1,0]=3 29 B5R0.2 C(CCN)CN S5344 [1,1,0,0,0,0|2,0,0]=4 30 B5R0.2 C(CCN)CN S5825 [1,1,0,0,0,0|2,0,0]=4 31 B5R0.2 C(CCN)CN S5825 [1,1,0,0,0,0|2,0,0]=4 32 B7R0.2 CCC(C)CC(=O)O S6089 [0,2,0,0,0,0|2,0,0]=4 33 B7R0.5 CSCC(C(=O)O)N S4786 [0,2,0,0,0,0|1,0,1]=4 34 B7R0.10 C(C(C(CO)O)O)O S4224 [0,2,0,0,0,0|0,2,0]=4 35 B7R0.10 C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|0,1,0]=3 36 B7R0.10 C(C(C(CS)O)O)S S6829 [0,2,0,0,0,0|0,1,0]=3 37 B7R0.18 C(C(CO)(CO)N)O S4176 [0,2,0,0,0,0|0,2,0]=4 38 B5R1.3 C1C(O1)CCl S4129 [1,0,0,1,0,0|1,1,0]=4 39 B5R1.3 C1C(O1)CCl S4134 [1,0,0,1,0,0|1,1,0]=4