[
  {
    "molid": "mol34844",
    "smiles": "COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C2=NCC(=O)Nc3ccc(Cl)cc32)c1",
        "std_free_energy": -6.332469463348389,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(C2=[NH+]CC(=O)Nc3ccc(Cl)cc32)c1",
        "std_free_energy": -0.6225684881210327,
        "relative_population": 0.9726987815610504
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cccc(C2=NCC(=O)[N-]c3ccc(Cl)cc32)c1",
        "std_free_energy": 6.283547401428223,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9300003051758,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]