[
  {
    "molid": "mol4361",
    "smiles": "Cc1cc(N)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)c2ccccc2n1",
        "std_free_energy": -3.6871278285980225,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])c2ccccc2n1",
        "std_free_energy": -10.231867790222168,
        "relative_population": 0.4623725285854469
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)c2ccccc2[nH+]1",
        "std_free_energy": -10.382662773132324,
        "relative_population": 0.5376274714145531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4399996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4399995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]