0 B6R0.1 COC(=O)CCN S6219 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 C(C(=O)O)ON S4989 [1,0,0,0,0,0|1,1,0]=3 2 B5R0.1 C(CN)C(=O)O S5526 [1,0,0,0,0,0|2,0,0]=3 3 B5R0.1 CCCC(=O)[O-] S1999 [1,0,0,0,0,0|1,0,1]=3 4 B5R0.1 CCCC(=O)[O-] S1999 [1,0,0,0,0,0|1,0,1]=3 5 B5R0.1 CCOC(=O)N S4544 [1,0,0,0,0,0|3,0,0]=4 6 B5R0.1 CCOC(=O)N S4544 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.1 CNCC(=O)O S4702 [1,0,0,0,0,0|1,0,0]=2 8 B5R0.1 CNCC(=O)O S4702 [1,0,0,0,0,0|1,0,0]=2 9 B7R0.3 COC(=O)CCCN S6066 [0,1,0,0,0,0|1,0,0]=2 10 B7R0.5 CCOC(=O)C(=O)C S6243 [0,1,0,0,0,0|3,0,0]=4 11 B7R1.3 C1CCC(=O)CC1 S6236 [0,0,0,1,0,0|2,0,0]=3 12 B7R1.4 CC1C(=O)CCO1 S6274 [0,0,0,1,0,0|3,0,0]=4 13 B7R1.4 CN1CCCC1=O S6282 [0,0,0,1,0,0|2,0,0]=3 14 B4R0.1 C#CC(=O)O S6108 [2,0,0,0,0,0|0,0,2]=4 15 B4R0.1 C(C(=O)O)N S4821 [2,0,0,0,0,0|1,0,0]=3 16 B4R0.1 C(C(=O)O)O S1826 [2,0,0,0,0,0|0,1,0]=3 17 B4R0.1 C(C(=O)O)O S1826 [2,0,0,0,0,0|0,1,0]=3 18 B4R0.1 C(C(=O)O)O S1826 [2,0,0,0,0,0|0,1,0]=3 19 B4R0.1 C(C(=O)O)O S6272 [2,0,0,0,0,0|0,1,0]=3 20 B4R0.1 C(C(=O)O)[NH-] S7448 [2,0,0,0,0,0|1,0,0]=3 21 B4R0.1 C(C(=O)O)[NH-] S7448 [2,0,0,0,0,0|1,0,0]=3 22 B4R0.1 C(C(=O)[O-])N S6436 [2,0,0,0,0,0|1,0,1]=4 23 B4R0.1 C(C(=O)[O-])N S6449 [2,0,0,0,0,0|1,0,1]=4 24 B4R0.1 CC(=O)NO S4602 [2,0,0,0,0,0|1,1,0]=4 25 B4R0.1 CC(=O)NO S4602 [2,0,0,0,0,0|1,1,0]=4 26 B4R0.1 CSC(=N)N S3631 [2,0,0,0,0,0|2,0,0]=4 27 B4R0.2 CSCC=C S6204 [2,0,0,0,0,0|0,0,1]=3 28 B4R0.2 CSSSC S6311 [2,0,0,0,0,0|1,1,0]=4 29 B6R0.2 CC(=CC(=O)O)C S6247 [1,1,0,0,0,0|1,0,1]=4 30 B6R0.2 CC(C)CC(=O)N S4116 [1,1,0,0,0,0|2,0,0]=4 31 B6R0.2 CC(C)CC(=O)O S6287 [1,1,0,0,0,0|1,0,0]=3 32 B6R0.2 CC(CC(=O)O)O S1031 [1,1,0,0,0,0|1,0,0]=3 33 B6R0.2 CN(C)CC(=O)O S6056 [1,1,0,0,0,0|1,0,0]=3 34 B6R0.3 C(C(C(=O)O)N)O S5545 [1,1,0,0,0,0|2,0,0]=4 35 B6R0.3 C(C(C(=O)O)N)O S6224 [1,1,0,0,0,0|2,0,0]=4 36 B6R0.3 C(C(C(=O)O)N)O S9353 [1,1,0,0,0,0|2,0,0]=4 37 B6R0.3 C(C(C(=O)O)N)S S4815 [1,1,0,0,0,0|2,0,0]=4 38 B6R0.3 C(C(C(=O)O)N)S S5635 [1,1,0,0,0,0|2,0,0]=4 39 B6R0.3 CC(CN)C(=O)O S6134 [1,1,0,0,0,0|2,0,0]=4 40 B6R0.3 CC=C(C)C(=O)O S3789 [1,1,0,0,0,0|1,0,1]=4 41 B6R0.3 CC=C(C)C(=O)O S3803 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.3 CCC(=O)C(=O)O S6329 [1,1,0,0,0,0|1,0,1]=4 43 B6R0.3 CCC(C(=O)O)N S6203 [1,1,0,0,0,0|1,0,0]=3 44 B6R0.3 CCC(C(=O)O)N S6330 [1,1,0,0,0,0|1,0,0]=3 45 B6R0.3 CCC(C(=O)O)O S6119 [1,1,0,0,0,0|1,0,0]=3 46 B6R0.4 C(CC(=O)O)CN S4700 [1,1,0,0,0,0|1,0,0]=3 47 B6R0.4 C(CC(=O)O)CN S4700 [1,1,0,0,0,0|1,0,0]=3 48 B6R0.4 C=CCCC(=O)O S6268 [1,1,0,0,0,0|1,0,1]=4 49 B6R0.4 CSCCC(=O)O S6341 [1,1,0,0,0,0|0,0,0]=2 50 B8R0.5 CCOC(=O)CC(=O)C S6024 [0,2,0,0,0,0|1,0,0]=3 51 B8R0.5 CCOC(=O)CC(=O)[O-] S6222 [0,2,0,0,0,0|2,0,0]=4 52 B8R1.1 CCC1CCC(=O)O1 S6265 [0,1,0,1,0,0|2,0,0]=4