[
  {
    "molid": "mol4358",
    "smiles": "Nc1ccc(O)c2ncccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(O)c2ncccc12",
        "std_free_energy": -6.2812604904174805,
        "relative_population": 0.9867268473720926
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(O)c2[nH+]cccc12",
        "std_free_energy": -3.5971577167510986,
        "relative_population": 0.7098793049073708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)c2ncccc12",
        "std_free_energy": -2.702340602874756,
        "relative_population": 0.29011513128331706
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(O)c2[nH+]cccc12",
        "std_free_energy": 7.330813884735107,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc([O-])c2ncccc12",
        "std_free_energy": 4.406016826629639,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.2399997711182,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.6700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.82000005245209,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]