[
  {
    "molid": "mol4540",
    "smiles": "c1cncc(-c2nc3ccccc3[nH]2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(-c2nc3ccccc3[nH]2)c1",
        "std_free_energy": -7.273374557495117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cncc(-c2[nH]c3ccccc3[nH+]2)c1",
        "std_free_energy": -1.5446455478668213,
        "relative_population": 0.40684560693287225
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH+]cc(-c2nc3ccccc3[nH]2)c1",
        "std_free_energy": -1.9216665029525757,
        "relative_population": 0.5931543930671278
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]cc(-c2[nH]c3ccccc3[nH+]2)c1",
        "std_free_energy": 10.06559944152832,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "c1cncc(-c2nc3ccccc3[n-]2)c1",
        "std_free_energy": 3.4877090454101562,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5300002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.55999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]