[
  {
    "molid": "mol401",
    "smiles": "Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(-n2ncc(C(=O)Nc3nccs3)c2C2CCNCC2)cc1C",
        "std_free_energy": -3.221755266189575,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(-n2ncc(C(=O)[N-]c3nccs3)c2C2CCNCC2)cc1C",
        "std_free_energy": 3.839242458343506,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.5,
        "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"
      }
    ]
  }
]