[
  {
    "molid": "mol125",
    "smiles": "Nc1c2c(nc3ccccc13)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2c(nc3ccccc13)CCCC2",
        "std_free_energy": -3.4497790336608887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2c(nc3ccccc13)CCCC2",
        "std_free_energy": -10.11536693572998,
        "relative_population": 0.40602888696389366
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2c([nH+]c3ccccc13)CCCC2",
        "std_free_energy": -10.495773315429688,
        "relative_population": 0.5939711130361063
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]