[
  {
    "molid": "mol4590",
    "smiles": "Nc1nncc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nncc2ccccc12",
        "std_free_energy": -4.987567901611328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1nncc2ccccc12",
        "std_free_energy": -4.938671112060547,
        "relative_population": 0.4983650336785691
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]ncc2ccccc12",
        "std_free_energy": -4.489568710327148,
        "relative_population": 0.31805693452234673
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1n[nH+]cc2ccccc12",
        "std_free_energy": -3.9399781227111816,
        "relative_population": 0.1835780317990841
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]