[
  {
    "molid": "mol1416",
    "smiles": "Oc1ccc2ccnnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc2ccnnc2c1",
        "std_free_energy": -5.741078853607178,
        "relative_population": 0.9997360928918313
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc2cc[nH+]nc2c1",
        "std_free_energy": 2.471989393234253,
        "relative_population": 0.4890015505608633
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc2ccn[nH+]c2c1",
        "std_free_energy": 2.428724765777588,
        "relative_population": 0.510622356089326
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2ccnnc2c1",
        "std_free_energy": -2.9154398441314697,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.5599999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.3099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]