0 B14R0.140 CCCCCCCC(=O)OCC(O)CO MCULE-6208791852 [0,0,0,0,0,0|0,0,0]=0 1 B13R0.147 CCCCCCCCCCC(C)CO MCULE-5502474074 [1,0,0,0,0,0|2,0,1]=4 2 B13R0.147 CCCCCCCCCCC(O)CN MCULE-5193471557 [1,0,0,0,0,0|2,0,1]=4 3 B13R0.147 CCCCCCCCCCC(O)CO MCULE-2615675340 [1,0,0,0,0,0|1,0,1]=3 4 B13R0.147 CCCCCCCCCCC([NH3+])CO MCULE-5249425084 [1,0,0,0,0,0|2,0,1]=4 5 B13R0.147 CCCCCCCCCCC([NH3+])CO MCULE-6389413958 [1,0,0,0,0,0|2,0,1]=4 6 B13R0.147 CCCCCCCCCC[C@@H](O)CO MCULE-6042369532 [1,0,0,0,0,0|1,0,1]=3 7 B13R0.147 CCCCCCCCCC[C@H](O)CO MCULE-1604714068 [1,0,0,0,0,0|1,0,1]=3 8 B13R0.147 CCCCCCCCOCC(O)CCl MCULE-3663457425 [1,0,0,0,0,0|1,0,1]=3 9 B13R0.147 CCCCCCCCOCC(O)CO MCULE-3516482068 [1,0,0,0,0,0|0,0,1]=2 10 B13R0.154 CCCCCCCC(=O)CCC(=O)O MCULE-3369465256 [1,0,0,0,0,0|1,0,2]=4 11 B13R0.154 CCCCCCCC(=O)CCN(C)C MCULE-7231680801 [1,0,0,0,0,0|3,0,0]=4 12 B13R0.154 CCCCCCCC(=O)NCC(=O)O MCULE-7832794516 [1,0,0,0,0,0|1,0,2]=4 13 B13R0.154 CCCCCCCC(=O)OCC(C)C MCULE-4691724059 [1,0,0,0,0,0|1,0,0]=2 14 B13R0.338 CCCCCCCC(=O)NCCCN MCULE-4941070728 [1,0,0,0,0,0|2,0,0]=3 15 B13R0.338 CCCCCCCC(=O)OCCCC MCULE-6089605512 [1,0,0,0,0,0|1,0,0]=2 16 B13R0.338 CCCCCCNC(=O)CCCCC MCULE-1589198497 [1,0,0,0,0,0|3,0,0]=4 17 B13R0.338 CCCCCCOC(=O)CCCCC MCULE-5321315306 [1,0,0,0,0,0|3,0,0]=4 18 B13R0.338 CCCCOCCC(=O)OCCCC MCULE-2964798690 [1,0,0,0,0,0|2,0,0]=3 19 B13R0.1170 CCCCCCC(C)OCC(O)CCl MCULE-5164426372 [1,0,0,0,0,0|2,0,1]=4 20 B15R1.964 O=C(NCC(O)CO)NC1CCCCC1 MCULE-4199129396 [0,0,0,1,0,0|2,0,0]=3 21 B15R1.964 OCC(O)CNC(=S)NC1CCCCC1 MCULE-3234426091 [0,0,0,1,0,0|2,1,0]=4 22 B12R0.5 CCCCCCCCCCCCO MCULE-3423087499 [2,0,0,0,0,0|1,0,1]=4 23 B12R0.5 CCCCCCCCCCCCO MCULE-9381688904 [2,0,0,0,0,0|1,0,1]=4 24 B12R0.5 CCCCCCCCOCCCN MCULE-3428959730 [2,0,0,0,0,0|1,0,1]=4 25 B12R0.5 CCCCCCCOCCCCO MCULE-4232162406 [2,0,0,0,0,0|2,0,0]=4 26 B12R0.234 CCCCCCCCCCC(C)O MCULE-9407036721 [2,0,0,0,0,0|1,0,1]=4 27 B12R0.234 CCCCCCCCNCC(C)O MCULE-9293787711 [2,0,0,0,0,0|1,0,1]=4 28 B12R0.234 CCCCCCCCOCC(C)O MCULE-7262368590 [2,0,0,0,0,0|0,0,1]=3 29 B12R0.248 CCCCCCCCCC(O)CC MCULE-8088841540 [2,0,0,0,0,0|1,0,1]=4 30 B12R0.248 CCCCCCCCCC(O)CO MCULE-3958170897 [2,0,0,0,0,0|0,0,1]=3 31 B12R0.248 CCCCCCCCCC([NH3+])CO MCULE-4329139225 [2,0,0,0,0,0|1,0,1]=4 32 B12R0.248 CCCCCCCCCC([NH3+])CO MCULE-6424120612 [2,0,0,0,0,0|1,0,1]=4 33 B12R0.248 CCCCOCCOCC(O)CCl MCULE-6846927486 [2,0,0,0,0,0|2,0,0]=4 34 B12R0.248 CCCCOCCOCC(O)CO MCULE-3963327917 [2,0,0,0,0,0|1,0,0]=3 35 B12R0.248 OCCCCCCCCC(O)CO MCULE-5399962147 [2,0,0,0,0,0|1,0,1]=4 36 B12R0.206 CCCCCCCC(=O)CCCC MCULE-8871455068 [2,0,0,0,0,0|1,0,0]=3 37 B12R0.206 CCCCCCCC(=O)NCCO MCULE-8854560543 [2,0,0,0,0,0|1,0,0]=3 38 B12R0.206 CCCCCCCC(=O)OCCC MCULE-5108681764 [2,0,0,0,0,0|0,0,0]=2 39 B12R0.206 CCCCCCCC(=O)SCCO MCULE-1605041145 [2,0,0,0,0,0|0,1,0]=3 40 B12R0.255 CCCCCCC(=O)OCC(C)C MCULE-8336851336 [2,0,0,0,0,0|1,0,0]=3 41 B12R0.47 CCCCCCC(=O)CCCCC MCULE-2532885187 [2,0,0,0,0,0|2,0,0]=4 42 B12R0.47 CCCCCCC(=O)OCCCC MCULE-4457155333 [2,0,0,0,0,0|1,0,0]=3 43 B14R0.181 CCCCCCCC=C[C@@H](O)[C@@H](N)CO MCULE-5990361591 [1,1,0,0,0,0|2,0,0]=4 44 B14R0.337 CCCCCCOCCOCC(O)CCl MCULE-3713182245 [1,1,0,0,0,0|1,0,1]=4 45 B14R0.2 CCCCCCCC(=O)CCCC(=O)O MCULE-7869619246 [1,1,0,0,0,0|1,0,1]=4 46 B14R0.2 CCCCCCCC(=O)NCCC(=O)O MCULE-8282090533 [1,1,0,0,0,0|1,0,1]=4 47 B14R0.2 CCCCCCCC(=O)OCCC(C)C MCULE-8613053282 [1,1,0,0,0,0|1,0,0]=3 48 B14R0.145 CCCCCCCC(=O)OCCCCC MCULE-4411639685 [1,1,0,0,0,0|1,0,0]=3 49 B14R0.179 CCCCCCCCC(=O)NCCCO MCULE-4378279550 [1,1,0,0,0,0|1,0,0]=3 50 B14R0.179 CCCCCCCCS(=O)CCCCO MCULE-8423512440 [1,1,0,0,0,0|2,0,0]=4 51 B14R0.179 CCCCCCCOC(=O)CCCCC MCULE-2442042167 [1,1,0,0,0,0|2,0,0]=4 52 B16R0.6606 CCCCCCCCCC(=O)OCC(O)CO MCULE-1466836615 [0,2,0,0,0,0|0,0,0]=2 53 B16R0.6606 CCCCCCCCCC(=O)OCC(O)CO MCULE-9612480817 [0,2,0,0,0,0|0,0,0]=2 54 B14R1.230 CCCCCCCCC[C@H]1O[C@@H]1CO MCULE-5540109111 [1,0,0,1,0,0|1,0,1]=4 55 B14R1.247 OC1CCCCCCCCCCC1O MCULE-2416774599 [1,0,0,1,0,0|1,0,1]=4 56 B14R1.247 O[C@@H]1CCCCCCCCCC[C@H]1O MCULE-5428629079 [1,0,0,1,0,0|1,0,1]=4 57 B14R1.247 O[C@H]1CCCCCCCCCC[C@@H]1O MCULE-4103242658 [1,0,0,1,0,0|1,0,1]=4 58 B14R1.158 CCCCOC(=O)NC1CCCCC1 MCULE-1462947931 [1,0,0,1,0,0|2,0,0]=4 59 B14R1.158 O=C(NCCCO)NC1CCCCC1 MCULE-4907075210 [1,0,0,1,0,0|2,0,0]=4 60 B14R1.169 CCCCCCCC(=O)C1CCCC1 MCULE-7534280669 [1,0,0,1,0,0|2,0,0]=4 61 B14R1.163 O=C(NCC(O)CO)C1CCCCC1 MCULE-9162366613 [1,0,0,1,0,0|1,0,0]=3 62 B14R1.224 CCCCCCC1CC(OC1=O)CO MCULE-7342638721 [0,0,0,1,1,0|1,0,0]=3 63 B16R1.20429 CCCCCC1CC(C(=O)O1)CC(O)CO MCULE-9742320916 [0,1,0,1,0,0|2,0,0]=4 64 B16R2.2843 O=C(NC1CCCCC1)N2CC(CO2)O MCULE-1643723371 [0,0,0,2,0,0|2,0,0]=4 65 B12R0.4 CCCCCCCC(=O)CC(C)C MCULE-8560500059 [1,0,0,0,1,0|1,0,0]=3 66 B12R0.4 CCCCCCCC(=O)OC(C)C MCULE-9786578174 [1,0,0,0,1,0|1,0,0]=3 67 B12R0.4 CCCCCCNC(=O)CC(C)C MCULE-7166408587 [1,0,0,0,1,0|2,0,0]=4