[
  {
    "molid": "mol15562",
    "smiles": "COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nc3cnccc3[nH]2)c(OC)c1",
        "std_free_energy": -5.405569076538086,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2nc3c[nH+]ccc3[nH]2)c(OC)c1",
        "std_free_energy": -4.439171314239502,
        "relative_population": 0.47628978334701927
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2[nH]c3ccncc3[nH+]2)c(OC)c1",
        "std_free_energy": -4.534083366394043,
        "relative_population": 0.5237102166529808
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]