0 B8R0.23 CC(=O)C(C)CC(=O)O BB31-6096 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.23 CC(C)[C@H](N)CC(=O)O BB31-7640 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.2 CCC(N)CC(=O)O BB31-5235 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.2 CC[C@H](N)CC(=O)O BB31-2771 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.5 NCCC(F)C(=O)O BB31-4428 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.6 CC(=O)\C=C\C(=O)O BB31-4699 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.6 CC(N)CCC(=O)O BB31-2419 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.6 CC(O)CCC(=O)[O-] BB31-5329 [1,0,0,0,0,0|2,0,1]=4 8 B9R0.23 COC(=O)[C@H](N)CC(N)=O BB32-0096 [0,1,0,0,0,0|0,0,0]=1 9 B9R0.39 CC(C)C[C@@H](CN)C(=O)O BB31-9825 [0,1,0,0,0,0|2,0,1]=4 10 B9R0.39 CC(C)C[C@H](CN)C(=O)O BB31-1945 [0,1,0,0,0,0|2,0,1]=4 11 B9R0.39 CC(C)C[C@H](CN)C(=O)O BB31-4160 [0,1,0,0,0,0|2,0,1]=4 12 B9R0.39 CN[C@@H](CC(N)=O)C(=O)O BB31-7264 [0,1,0,0,0,0|0,0,0]=1 13 B9R0.42 COC(=O)CC(=O)C(=O)O BB31-1911 [0,1,0,0,0,0|2,0,1]=4 14 B9R0.42 COC(=O)C[C@@H](C)C(=O)O BB31-5539 [0,1,0,0,0,0|2,0,0]=3 15 B9R0.42 COC(=O)C[C@H](C)C(=O)O BB31-9056 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O BB31-4655 [0,1,0,0,0,0|2,0,1]=4 17 B9R0.79 C[C@H](C(=O)O)[C@@H](C)C(=O)O BB32-3117 [0,1,0,0,0,0|2,0,0]=3 18 B9R1.35 NC1CCC(C(=O)O)C1 BB31-5764 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 BB31-5110 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 BB31-7079 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 BB32-0526 [0,0,0,1,0,0|1,0,1]=3 22 B9R1.35 O=C1C=C(C(=O)O)NN1 BB52-5683 [0,0,0,1,0,0|0,0,2]=3 23 B9R1.152 CC1(C(=O)O)CC(=O)C1 BB31-4490 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O BB31-2567 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O BB32-3765 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.164 O=C(O)C1CS(=O)(=O)C1 BB31-1722 [0,0,0,1,0,0|3,0,0]=4 27 B9R0.7 CC(C)CC[C@@H](N)C(=O)O BB31-2417 [0,0,0,0,0,1|2,0,1]=4 28 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O BB32-2964 [0,0,0,0,0,1|2,0,0]=3 29 B9R0.53 C\C(=C/C(=O)O)CC(=O)O BB32-3146 [0,0,0,0,0,1|2,0,1]=4 30 B9R0.53 NC(CC(=O)O)CC(=O)O BB31-7764 [0,0,0,0,0,1|1,0,0]=2 31 B9R0.53 NC(CC(=O)O)CC(=O)O BB31-7919 [0,0,0,0,0,1|1,0,0]=2 32 B6R0.3 C=C[C@H](N)C(=O)O BB31-5208 [2,0,0,0,0,0|0,0,1]=3 33 B6R0.3 CC[C@@H](C)C(=O)O BB31-4656 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.3 CC[C@@H](O)C(=O)O BB31-3920 [2,0,0,0,0,0|1,0,1]=4 35 B6R0.3 NC[C@@H](N)C(=O)O BB31-4003 [2,0,0,0,0,0|0,0,0]=2 36 B8R0.8 C=CCC[C@H](N)C(=O)O BB31-7442 [1,1,0,0,0,0|1,0,0]=3 37 B8R0.12 C=CC[C@@](C)(N)C(=O)O BB31-5407 [1,1,0,0,0,0|1,0,0]=3 38 B8R0.12 C=CC[C@](C)(N)C(=O)O BB31-5427 [1,1,0,0,0,0|1,0,0]=3 39 B8R0.9 C=CC(=O)NCC(=O)O BB31-4277 [1,1,0,0,0,0|2,0,0]=4 40 B8R0.9 COC(=O)CNC(C)=O BB31-6237 [1,1,0,0,0,0|2,0,0]=4 41 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O BB31-4956 [0,1,0,0,0,1|0,0,0]=2 42 B10R0.57 COC(=O)[C@H](N)CCC(N)=O BB32-3917 [0,1,0,0,0,1|0,0,0]=2 43 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O BB31-7426 [0,1,0,0,0,1|1,0,0]=3 44 B10R0.93 N[C@@H](C[C@H](N)C(=O)O)C(=O)O BB31-3055 [0,1,0,0,0,1|1,0,0]=3 45 B10R0.47 COC(=O)CC(C)(C)C(=O)O BB32-2604 [0,2,0,0,0,0|2,0,0]=4 46 B8R1.18 O=C1NC(=O)C(Br)S1 BB31-9704 [1,0,0,1,0,0|2,0,0]=4 47 B8R1.7 O=C(O)[C@@H]1C=CCN1 BB31-3955 [1,0,0,1,0,0|1,0,1]=4 48 B8R1.7 O=C(O)[C@@H]1C=CCN1 BB31-5745 [1,0,0,1,0,0|1,0,1]=4 49 B8R1.7 O=C(O)[C@H]1CCNC1 BB31-5430 [1,0,0,1,0,0|1,0,1]=4 50 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 BB31-7196 [1,0,0,1,0,0|1,0,1]=4 51 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 BB31-8607 [1,0,0,1,0,0|1,0,1]=4 52 B8R1.3 O=C1CC[C@@H](O)CN1 BB31-0348 [1,0,0,1,0,0|1,0,1]=4 53 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 BB32-0853 [0,0,0,1,0,1|1,0,0]=3 54 B10R1.54 O=C(O)CC1CCC(=O)C1 BB31-7997 [0,0,0,1,0,1|2,0,0]=4 55 B10R1.14 COC(=O)[C@@H]1CCC(=O)C1 BB31-1920 [0,1,0,1,0,0|2,0,0]=4 56 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 BB31-1919 [0,1,0,1,0,0|2,0,0]=4 57 B8R0.28 CC(=O)CCOC(C)=O BB31-0205 [1,0,0,0,0,1|2,0,0]=4 58 B8R0.28 NC(=O)CCCC(N)=O BB31-6283 [1,0,0,0,0,1|1,0,0]=3 59 B8R0.28 O=C(O)CCC[N+](=O)[O-] BB31-3252 [1,0,0,0,0,1|2,0,0]=4