[
  {
    "molid": "mol4325",
    "smiles": "Nc1ccc2ccncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2ccncc2c1",
        "std_free_energy": -5.118154525756836,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2cc[nH+]cc2c1",
        "std_free_energy": -4.139589309692383,
        "relative_population": 0.7078046594576282
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2ccncc2c1",
        "std_free_energy": -3.2548437118530273,
        "relative_population": 0.29219534054237195
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2cc[nH+]cc2c1",
        "std_free_energy": 6.493101119995117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.19000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]