[
  {
    "molid": "mol34496",
    "smiles": "COc1ccc(-c2cnc(-c3ccncc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc(-c3ccncc3)o2)cc1",
        "std_free_energy": -6.851036071777344,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2c[nH+]c(-c3ccncc3)o2)cc1",
        "std_free_energy": 0.2701887786388397,
        "relative_population": 0.2820742441215243
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc(-c3cc[nH+]cc3)o2)cc1",
        "std_free_energy": -0.6640070676803589,
        "relative_population": 0.7179257558784757
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]