[
  {
    "molid": "mol7021",
    "smiles": "CNc1cc(Cl)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(Cl)nc(N)n1",
        "std_free_energy": -7.655081272125244,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc([NH3+])n1",
        "std_free_energy": 0.07431746274232864,
        "relative_population": 0.27618542316569056
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(Cl)nc(N)n1",
        "std_free_energy": 0.18603137135505676,
        "relative_population": 0.2469926439477468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(Cl)[nH+]c(N)n1",
        "std_free_energy": -0.057085826992988586,
        "relative_population": 0.3149694824258194
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc(N)[nH+]1",
        "std_free_energy": 0.6087048053741455,
        "relative_population": 0.16185245046074323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]