[
  {
    "molid": "mol6958",
    "smiles": "CNc1ccc(Cl)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccc(Cl)nn1",
        "std_free_energy": -7.664115905761719,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccc(Cl)n[nH+]1",
        "std_free_energy": 2.187610387802124,
        "relative_population": 0.2579265019658674
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1ccc(Cl)[nH+]n1",
        "std_free_energy": 2.4127402305603027,
        "relative_population": 0.20593175458461416
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc(Cl)nn1",
        "std_free_energy": 1.4558864831924438,
        "relative_population": 0.5361417434495185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]