[
  {
    "molid": "mol36600",
    "smiles": "COC(=O)CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1",
        "std_free_energy": -7.1076250076293945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)CNC(=O)c1ccc([NH+]=Cc2ccc(OC)cc2)cc1",
        "std_free_energy": 0.4985138773918152,
        "relative_population": 0.7911250043243268
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=[OH+])CNC(=O)c1ccc(N=Cc2ccc(OC)cc2)cc1",
        "std_free_energy": 2.7028539180755615,
        "relative_population": 0.08727952924375547
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC(=O)CNC(=[OH+])c1ccc(N=Cc2ccc(OC)cc2)cc1",
        "std_free_energy": 2.371270179748535,
        "relative_population": 0.12159546643191778
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.02999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]