[
  {
    "molid": "mol16025",
    "smiles": "Nc1ncc(Cl)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Cl)s1",
        "std_free_energy": -6.351873397827148,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Cl)s1",
        "std_free_energy": 0.5937456488609314,
        "relative_population": 0.5709003502630355
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc(Cl)s1",
        "std_free_energy": 0.8792711496353149,
        "relative_population": 0.42909964973696446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6600001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.66000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]