[
  {
    "molid": "mol6410",
    "smiles": "COc1nccc(N)c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nccc(N)c1N",
        "std_free_energy": -4.825892448425293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1[nH+]ccc(N)c1N",
        "std_free_energy": -5.51999568939209,
        "relative_population": 0.25976832598368144
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1nccc(N)c1[NH3+]",
        "std_free_energy": -5.951322078704834,
        "relative_population": 0.3998608330496587
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nccc([NH3+])c1N",
        "std_free_energy": -5.790241241455078,
        "relative_population": 0.34037084096665987
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1nccc([NH3+])c1[NH3+]",
        "std_free_energy": 6.390239715576172,
        "relative_population": 0.9333498217860791
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1[nH+]ccc(N)c1[NH3+]",
        "std_free_energy": 9.27056884765625,
        "relative_population": 0.052376129385621396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.67999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]