0 B5R0.3 C(C(CO)O)O S2766 [0,0,0,0,0,0|2,0,2]=4 1 B4R0.1 C(C(=O)O)N S4821 [1,0,0,0,0,0|2,0,1]=4 2 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|2,0,1]=4 3 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|2,0,1]=4 4 B4R0.1 C(C(=O)O)O S1826 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 C(C(=O)O)O S6272 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 C(C(=O)O)[NH-] S7448 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 C(C(=O)[O-])N S6436 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 C(C(=O)[O-])N S6449 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 CC(=O)NO S4602 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 CC(CO)O S6258 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 CN(C)C=O S6192 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.2 CSCC=C S6204 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.3 C(C(=O)C(=O)O)Br S5426 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.3 C(C(C(=O)O)N)O S5545 [0,1,0,0,0,0|2,0,0]=3 17 B6R0.3 C(C(C(=O)O)N)O S6224 [0,1,0,0,0,0|2,0,0]=3 18 B6R0.3 C(C(C(=O)O)N)O S9353 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.3 C(C(C(=O)O)N)S S4815 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.3 C(C(C(=O)O)N)S S5635 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.3 CC(=NO)C(=O)C S3699 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 CC(CN)C(=O)O S6134 [0,1,0,0,0,0|1,0,0]=2 23 B6R0.3 CC=C(C)C(=O)O S3789 [0,1,0,0,0,0|0,0,2]=3 24 B6R0.3 CC=C(C)C(=O)O S3803 [0,1,0,0,0,0|0,0,2]=3 25 B6R0.3 CCC(=O)C(=O)O S6329 [0,1,0,0,0,0|1,0,1]=3 26 B6R0.3 CCC(C(=O)O)N S6203 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.3 CCC(C(=O)O)N S6330 [0,1,0,0,0,0|1,0,0]=2 28 B6R0.3 CCC(C(=O)O)O S6119 [0,1,0,0,0,0|1,0,0]=2 29 B6R1.2 CN1CCCC1 S6216 [0,0,0,1,0,0|2,0,1]=4 30 B3R0.1 C(CO)N S6210 [2,0,0,0,0,0|1,0,1]=4 31 B3R0.1 C(CS)N S4206 [2,0,0,0,0,0|1,1,0]=4 32 B3R0.1 C(CS)N S6402 [2,0,0,0,0,0|1,1,0]=4 33 B3R0.2 CC(=O)N S6011 [2,0,0,0,0,0|1,0,1]=4 34 B3R0.2 CC(=O)[O-] S4843 [2,0,0,0,0,0|1,0,1]=4 35 B5R0.1 C(CN)C(=O)O S5526 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.1 CCCC(=O)[O-] S1999 [1,1,0,0,0,0|1,0,1]=4 37 B5R0.1 CCCC(=O)[O-] S1999 [1,1,0,0,0,0|1,0,1]=4 38 B5R0.1 CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.1 CCOC(=O)N S4544 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.1 CNCC(=O)O S4702 [1,1,0,0,0,0|1,0,1]=4 41 B5R0.1 CNCC(=O)O S4702 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.5 C(C(=O)[O-])(Cl)Cl S8615 [1,1,0,0,0,0|2,0,0]=4 43 B5R0.5 CC(C(=O)O)N S3203 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.5 CC(C(=O)O)N S5631 [1,1,0,0,0,0|1,0,0]=3 45 B5R0.5 CC(C(=O)O)O S6250 [1,1,0,0,0,0|1,0,0]=3 46 B5R0.5 CC(C(=O)[O-])O S4829 [1,1,0,0,0,0|1,0,0]=3 47 B5R0.5 CC(C(=O)[O-])O S5625 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.5 CC(C(=O)[O-])O S6010 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.5 CC(C(C)O)O S6040 [1,1,0,0,0,0|0,0,1]=3 50 B5R0.2 C(CCN)CN S5344 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.2 C(CCN)CN S5825 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.2 C(CCN)CN S5825 [1,1,0,0,0,0|1,0,1]=4 53 B7R0.2 CCC(C)CC(=O)O S6089 [0,2,0,0,0,0|0,0,0]=2 54 B7R0.5 CC(CC=C)C(=O)O S6167 [0,2,0,0,0,0|0,0,1]=3 55 B7R0.5 CCC=C(C)C(=O)O S6327 [0,2,0,0,0,0|0,0,1]=3 56 B7R0.5 CCCC(C(=O)O)N S6334 [0,2,0,0,0,0|1,0,0]=3 57 B7R0.5 CCOC(=O)C(=O)C S6243 [0,2,0,0,0,0|1,0,1]=4 58 B7R0.5 CSCC(C(=O)O)N S4786 [0,2,0,0,0,0|1,0,0]=3 59 B7R0.13 CCC(C)(C(=O)O)O S6183 [0,2,0,0,0,0|0,0,0]=2 60 B7R0.15 CCC(CC)C(=O)O S6057 [0,2,0,0,0,0|0,0,0]=2 61 B7R0.16 CC(C(=O)O)C(=O)O S3683 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.16 CC(C(C(=O)O)N)O S4951 [0,2,0,0,0,0|1,0,0]=3 63 B7R0.16 CC(C)C(=O)C(=O)O S6148 [0,2,0,0,0,0|1,0,1]=4 64 B7R0.16 CC(C)C(C(=O)O)N S5628 [0,2,0,0,0,0|1,0,0]=3 65 B7R0.16 CC(C)C(C(=O)O)O S6098 [0,2,0,0,0,0|1,0,0]=3 66 B5R1.3 C1C(O1)CCl S4129 [1,0,0,1,0,0|1,0,1]=4 67 B5R1.3 C1C(O1)CCl S4134 [1,0,0,1,0,0|1,0,1]=4 68 B7R1.2 C1CC(=O)OC1=O S0586 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.4 C1C(C(=O)NO1)N S1998 [0,1,0,1,0,0|2,0,0]=4 70 B7R1.4 C1C(C(=O)NO1)N S3945 [0,1,0,1,0,0|2,0,0]=4 71 B7R1.4 C=C1CCOC1=O S5148 [0,1,0,1,0,0|0,0,2]=4 72 B7R1.4 CC1C(=O)CCO1 S6274 [0,1,0,1,0,0|0,0,0]=2 73 B7R1.4 CN1CCCC1=O S6282 [0,1,0,1,0,0|1,0,0]=3 74 B7R1.18 C1CNC1C(=O)O S5572 [0,1,0,1,0,0|1,0,0]=3