[
  {
    "molid": "mol4063",
    "smiles": "Nc1cc(Cl)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(Cl)ncn1",
        "std_free_energy": -7.866631031036377,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cc(Cl)ncn1",
        "std_free_energy": 2.1479380130767822,
        "relative_population": 0.18069957843933443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(Cl)[nH+]cn1",
        "std_free_energy": 1.1043422222137451,
        "relative_population": 0.5130799369402458
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(Cl)nc[nH+]1",
        "std_free_energy": 1.6204684972763062,
        "relative_population": 0.3062204846204199
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]