[
  {
    "molid": "mol4359",
    "smiles": "COc1ccc2nccc(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nccc(N)c2c1",
        "std_free_energy": -3.5618112087249756,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]ccc(N)c2c1",
        "std_free_energy": -9.088324546813965,
        "relative_population": 0.6022455045827122
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nccc([NH3+])c2c1",
        "std_free_energy": -8.673494338989258,
        "relative_population": 0.39775449541728786
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.9399996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.93000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]