[
  {
    "molid": "mol4129",
    "smiles": "Nc1cc(Cl)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Cl)nc(N)n1",
        "std_free_energy": -7.658547401428223,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(Cl)nc([NH3+])n1",
        "std_free_energy": -0.34407463669776917,
        "relative_population": 0.3349392489377981
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Cl)[nH+]c(N)n1",
        "std_free_energy": -0.21878303587436676,
        "relative_population": 0.29549667010488645
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(Cl)nc(N)[nH+]1",
        "std_free_energy": 0.32589495182037354,
        "relative_population": 0.17139649906111706
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(Cl)n1",
        "std_free_energy": 0.18076148629188538,
        "relative_population": 0.1981675818961984
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.575,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.54999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]