[
  {
    "molid": "mol6369",
    "smiles": "Nc1cccnc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccnc1O",
        "std_free_energy": -8.15808391571045,
        "relative_population": 0.99999926509559
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc[nH+]c1O",
        "std_free_energy": 1.5542752742767334,
        "relative_population": 0.28279327408748783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccnc1O",
        "std_free_energy": 0.6236273050308228,
        "relative_population": 0.7172067259125122
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc[nH+]c1O",
        "std_free_energy": 17.47479248046875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccnc1[O-]",
        "std_free_energy": 3.692340850830078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.5699996948242,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.77999997138977,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -3.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]