[
  {
    "molid": "mol402",
    "smiles": "Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)c1",
        "std_free_energy": -3.3521878719329834,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)c1",
        "std_free_energy": 3.4095375537872314,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AvLiLuMoVe"
      }
    ]
  }
]