[
  {
    "molid": "mol4123",
    "smiles": "CNc1cc(Cl)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(Cl)ncn1",
        "std_free_energy": -7.806887626647949,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(Cl)ncn1",
        "std_free_energy": 2.219278573989868,
        "relative_population": 0.18943829025075032
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(Cl)[nH+]cn1",
        "std_free_energy": 1.1799436807632446,
        "relative_population": 0.5356056804877275
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(Cl)nc[nH+]1",
        "std_free_energy": 1.8467307090759277,
        "relative_population": 0.27495602926152224
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]