[
  {
    "molid": "mol4064",
    "smiles": "CNc1nc(N)cc(Cl)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(N)cc(Cl)n1",
        "std_free_energy": -7.573067665100098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])cc(Cl)n1",
        "std_free_energy": 0.32759469747543335,
        "relative_population": 0.16377050487207215
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(Cl)cc(N)[nH+]1",
        "std_free_energy": 0.412411093711853,
        "relative_population": 0.1504528417198549
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1nc(N)cc(Cl)[nH+]1",
        "std_free_energy": -0.029535479843616486,
        "relative_population": 0.23406439377838
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)cc(Cl)n1",
        "std_free_energy": -0.6869845986366272,
        "relative_population": 0.451712259629693
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]