0 B7R0.16 CC(C)C(C)C(=O)O BB31-8342 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.16 CC(C)C(N)C(C)C BB32-2069 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 CC(C)C[N+](=O)[O-] BB32-3569 [1,0,0,0,0,0|1,0,1]=3 3 B6R0.3 C=C[C@H](N)C(=O)O BB31-5208 [1,0,0,0,0,0|0,0,2]=3 4 B6R0.3 CC(C#N)C(=O)O BB32-3033 [1,0,0,0,0,0|2,0,1]=4 5 B6R0.3 CC[C@@H](C)C(=O)O BB31-4656 [1,0,0,0,0,0|1,0,0]=2 6 B6R0.3 CC[C@@H](O)C(=O)O BB31-3920 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.3 NC[C@@H](N)C(=O)O BB31-4003 [1,0,0,0,0,0|1,0,0]=2 8 B8R0.2 COC(=O)C(C)C(C)=O BB32-0377 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.2 COC(=O)[C@H](N)[C@@H](C)O BB31-5226 [0,1,0,0,0,0|1,0,0]=2 10 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O BB31-6183 [0,1,0,0,0,0|0,0,0]=1 11 B8R0.18 CC(C)=C(C#N)C(=O)O BB31-5676 [0,1,0,0,0,0|0,0,3]=4 12 B8R0.18 CC(C)[C@@H](CN)C(=O)O BB31-3788 [0,1,0,0,0,0|0,0,0]=1 13 B8R0.18 CC(C)[C@H](CN)C(=O)O BB31-1792 [0,1,0,0,0,0|0,0,0]=1 14 B8R0.27 CC(C(=O)O)C(F)(F)F BB32-1822 [0,1,0,0,0,0|3,0,0]=4 15 B8R0.27 CC(C)(C)[C@@H](O)C(=O)O BB31-7670 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.27 CC(C)(C)[C@H](O)C(=O)O BB31-5424 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.27 CC(C)(O)[C@H](N)C(=O)O BB31-5147 [0,1,0,0,0,0|0,0,0]=1 18 B8R1.31 CC1CCC1C(=O)O BB31-4909 [0,0,0,1,0,0|1,0,0]=2 19 B8R1.31 N[C@@H]1CC[C@H]1C(=O)O BB31-3568 [0,0,0,1,0,0|2,0,0]=3 20 B8R1.77 O=C(O)[C@@H]1CC1(F)F BB31-4050 [0,0,0,1,0,0|3,0,0]=4 21 B8R1.77 O=C(O)[C@H]1CC1(F)F BB31-3198 [0,0,0,1,0,0|3,0,0]=4 22 B8R0.23 C=C(CC(C)C)C(=O)O BB31-4322 [0,0,0,0,0,1|1,0,1]=3 23 B8R0.23 CC(=O)C(=O)OC(C)C BB31-7341 [0,0,0,0,0,1|2,0,1]=4 24 B8R0.23 CC(=O)C(C)CC(=O)O BB31-6096 [0,0,0,0,0,1|2,0,1]=4 25 B8R0.23 CC(C)[C@H](N)CC(=O)O BB31-7640 [0,0,0,0,0,1|0,0,0]=1 26 B5R0.1 CC(=O)CCBr BB31-4479 [2,0,0,0,0,0|2,0,0]=4 27 B5R0.1 COCC(N)=O BB31-3207 [2,0,0,0,0,0|2,0,0]=4 28 B5R0.1 O=C(O)CCF BB32-2513 [2,0,0,0,0,0|1,0,0]=3 29 B5R0.3 C=C[C@H](N)CO BB32-0951 [2,0,0,0,0,0|2,0,0]=4 30 B5R0.3 O=C[C@H](O)CO BB31-6122 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.2 CCC(N)CC(=O)O BB31-5235 [1,1,0,0,0,0|1,0,0]=3 32 B7R0.2 CC[C@H](N)CC(=O)O BB31-2771 [1,1,0,0,0,0|1,0,0]=3 33 B7R0.9 CC(O)CC(C)(C)C BB31-5872 [1,1,0,0,0,0|1,0,1]=4 34 B7R0.5 CC(C)C(C)CCO BB31-7531 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.5 CC(C)C(N)CCO BB31-5763 [1,1,0,0,0,0|0,0,1]=3 36 B7R0.5 CC(CCO)C(N)=O BB31-7816 [1,1,0,0,0,0|2,0,0]=4 37 B7R0.5 NCCC(F)C(=O)O BB31-4428 [1,1,0,0,0,0|1,0,0]=3 38 B7R0.10 COC(=O)C(C)CN BB31-6417 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.10 COC(=O)[C@@H](C)CBr BB31-6195 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.13 CC(C)(CN)C(=O)O BB31-3976 [1,1,0,0,0,0|2,0,0]=4 41 B7R0.13 CC(C)(CN)C(=O)O BB31-5761 [1,1,0,0,0,0|2,0,0]=4 42 B7R0.13 C[C@@](N)(CO)C(=O)O BB31-6838 [1,1,0,0,0,0|1,0,0]=3 43 B7R0.13 NCC(F)(F)C(=O)O BB31-0714 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.13 NCC(F)(F)C(=O)O BB32-1782 [1,1,0,0,0,0|2,0,0]=4 45 B7R0.15 CN[C@@H](CO)C(=O)O BB31-9937 [1,1,0,0,0,0|1,0,0]=3 46 B7R0.15 NC[C@H](CO)C(=O)O BB31-2226 [1,1,0,0,0,0|1,0,0]=3 47 B9R0.10 CC(C)(C)[C@H](N)CC(=O)O BB31-5066 [0,1,0,0,0,1|0,0,0]=2 48 B9R0.23 COC(=O)C(=O)CC(C)C BB31-6224 [0,1,0,0,0,1|1,0,1]=4 49 B9R0.23 COC(=O)C(O)CC(C)C BB32-2157 [0,1,0,0,0,1|1,0,0]=3 50 B9R0.39 CC(C)C[C@@H](CN)C(=O)O BB31-9825 [0,1,0,0,0,1|0,0,0]=2 51 B9R0.39 CC(C)C[C@H](CN)C(=O)O BB31-1945 [0,1,0,0,0,1|0,0,0]=2 52 B9R0.39 CC(C)C[C@H](CN)C(=O)O BB31-4160 [0,1,0,0,0,1|0,0,0]=2 53 B9R0.39 CC(C)\C=C(\C#N)C(=O)O BB31-7111 [0,1,0,0,0,1|0,0,2]=4 54 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O BB31-4655 [0,1,0,0,0,1|0,0,0]=2 55 B9R0.27 CCC(C)C(N)C(=O)OC BB32-1071 [0,2,0,0,0,0|0,0,0]=2 56 B9R0.27 CCC(C)C(O)C(=O)OC BB31-7708 [0,2,0,0,0,0|1,0,0]=3 57 B9R0.28 CCC(O)C(F)(F)C(=O)O BB31-0944 [0,2,0,0,0,0|2,0,0]=4 58 B9R0.33 CCCC(C(=O)O)C(C)C BB32-3199 [0,2,0,0,0,0|1,0,0]=3 59 B7R1.2 C[C@@H]1CCC(=O)N1 BB31-7724 [1,0,0,1,0,0|2,0,0]=4 60 B7R1.2 C[C@H]1CCC(=O)N1 BB31-2966 [1,0,0,1,0,0|2,0,0]=4 61 B7R1.2 N[C@H]1CNC(=O)C1 BB31-3703 [1,0,0,1,0,0|2,0,0]=4 62 B7R1.2 O=C1CC(O)CO1 BB31-5337 [1,0,0,1,0,0|1,0,0]=3 63 B7R1.2 O=C1CCC(O)C1 BB31-4994 [1,0,0,1,0,0|2,0,0]=4 64 B7R1.12 C[C@@H]1C[C@H]1C(=O)O BB32-3490 [1,0,0,1,0,0|0,0,0]=2 65 B7R1.12 C[C@H]1C[C@@H]1C(=O)O BB32-0696 [1,0,0,1,0,0|0,0,0]=2 66 B7R1.12 O=C(O)[C@@H]1C[C@H]1F BB31-3334 [1,0,0,1,0,0|1,0,0]=3 67 B7R1.16 CC1(C)CC(=O)N1 BB32-2836 [1,0,0,1,0,0|1,0,0]=3 68 B7R1.4 NC1CCNC1=O BB31-0754 [1,0,0,1,0,0|1,0,0]=3 69 B7R1.4 NC1CCOC1=O BB52-6516 [1,0,0,1,0,0|0,0,0]=2 70 B7R1.4 N[C@@H]1COC[C@@H]1O BB32-0460 [1,0,0,1,0,0|1,0,1]=4 71 B7R1.4 N[C@@H]1COC[C@H]1O BB31-5283 [1,0,0,1,0,0|1,0,1]=4 72 B7R1.4 N[C@@H]1COC[C@H]1O BB32-1570 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.4 N[C@H]1COC[C@@H]1N BB32-2872 [1,0,0,1,0,0|1,0,1]=4 74 B7R1.4 N[C@H]1COC[C@@H]1O BB31-3986 [1,0,0,1,0,0|1,0,1]=4 75 B7R1.4 N[C@H]1COC[C@@H]1O BB32-1041 [1,0,0,1,0,0|1,0,1]=4 76 B7R1.18 O=C(O)C1=CCC1 BB32-1171 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.18 O=C(O)C1COC1 BB31-0382 [1,0,0,1,0,0|2,0,0]=4 78 B7R1.19 CC1(C(N)=O)CC1 BB31-3052 [1,0,0,1,0,0|2,0,0]=4 79 B7R1.19 O=C(O)C1(Br)CC1 BB31-8489 [1,0,0,1,0,0|1,0,0]=3 80 B7R1.22 CCC(N)C1CC1 BB31-5288 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.35 CC(C)[C@@H]1CCC(=O)N1 BB31-2463 [0,0,0,1,0,1|2,0,0]=4 82 B9R1.35 NC(=O)[C@@H]1C[C@@H](O)CN1 BB31-5360 [0,0,0,1,0,1|2,0,0]=4 83 B9R1.35 NC1CCC(C(=O)O)C1 BB31-5764 [0,0,0,1,0,1|2,0,0]=4 84 B9R1.35 N[C@@H]1CC[C@@H](C(=O)O)C1 BB31-5110 [0,0,0,1,0,1|2,0,0]=4 85 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 BB31-7079 [0,0,0,1,0,1|2,0,0]=4 86 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 BB32-0526 [0,0,0,1,0,1|1,0,0]=3 87 B9R1.35 O=C(O)C1CCC(O)C1 BB31-0171 [0,0,0,1,0,1|2,0,0]=4 88 B9R1.112 O=C(O)C(=O)NC1CC1 BB31-3741 [0,0,0,1,0,1|1,0,1]=4 89 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 BB31-2410 [0,0,0,1,0,1|2,0,0]=4 90 B9R1.41 CC1CCCC1C(=O)O BB32-2372 [0,1,0,1,0,0|1,0,0]=3 91 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O BB31-3041 [0,1,0,1,0,0|2,0,0]=4 92 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O BB32-3070 [0,1,0,1,0,0|2,0,0]=4 93 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O BB32-0417 [0,1,0,1,0,0|2,0,0]=4 94 B9R1.101 COC(=O)[C@@H](N)C1CC1 BB31-2388 [0,1,0,1,0,0|0,0,0]=2 95 B9R1.110 O=C(O)C(=O)C1CCC1 BB31-7654 [0,1,0,1,0,0|1,0,1]=4 96 B9R2.143 O=C(O)C1CC12CC2 BB32-0327 [0,0,0,2,0,0|1,0,0]=3 97 B7R0.6 CC(=O)NCC(C)O BB31-7690 [1,0,0,0,0,1|2,0,0]=4 98 B7R0.6 CC(=O)NNC(C)C BB32-2318 [1,0,0,0,0,1|2,0,0]=4 99 B7R0.6 CC(C)CC[N+](=O)[O-] BB32-3570 [1,0,0,0,0,1|1,0,1]=4 100 B7R0.6 CC(N)CCC(=O)O BB31-2419 [1,0,0,0,0,1|1,0,0]=3 101 B7R0.6 CC(O)CCC(=O)[O-] BB31-5329 [1,0,0,0,0,1|1,0,1]=4 102 B9R0.7 CC(C)CC[C@@H](N)C(=O)O BB31-2417 [0,0,0,0,0,2|0,0,0]=2