[
  {
    "molid": "mol7020",
    "smiles": "Nc1cc(Cl)nc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Cl)nc(O)n1",
        "std_free_energy": -7.346027851104736,
        "relative_population": 0.9999783132193384
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(Cl)nc(O)n1",
        "std_free_energy": 5.6722025871276855,
        "relative_population": 0.10261052503982496
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Cl)[nH+]c(O)n1",
        "std_free_energy": 3.739886999130249,
        "relative_population": 0.7085751330232267
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(Cl)nc(O)[nH+]1",
        "std_free_energy": 5.062378883361816,
        "relative_population": 0.1888143419369484
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(Cl)nc([O-])n1",
        "std_free_energy": -1.7327669858932495,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]