[
  {
    "molid": "mol33702",
    "smiles": "Nc1nc(N)nc(-c2ccc(Cl)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N)nc(-c2ccc(Cl)cc2)n1",
        "std_free_energy": -7.216041088104248,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccc(Cl)cc2)nc(N)[nH+]1",
        "std_free_energy": -0.5850815773010254,
        "relative_population": 0.26729974453976174
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N)[nH+]c(-c2ccc(Cl)cc2)n1",
        "std_free_energy": -0.8281486630439758,
        "relative_population": 0.3408483827975468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])nc(-c2ccc(Cl)cc2)n1",
        "std_free_energy": -0.9675948023796082,
        "relative_population": 0.3918518726626915
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]