[
  {
    "molid": "mol14682",
    "smiles": "COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc(-c3ccc(N)cc3)o2)cc1",
        "std_free_energy": -7.272415637969971,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2cnc(-c3ccc([NH3+])cc3)o2)cc1",
        "std_free_energy": 0.9363263845443726,
        "relative_population": 0.6075338773200553
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2c[nH+]c(-c3ccc(N)cc3)o2)cc1",
        "std_free_energy": 1.373284101486206,
        "relative_population": 0.3924661226799448
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(-c2c[nH+]c(-c3ccc([NH3+])cc3)o2)cc1",
        "std_free_energy": 15.235565185546875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.22000002861023,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.270000010728836,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]