[
  {
    "molid": "mol12377",
    "smiles": "Cc1cc(N)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)ccn1",
        "std_free_energy": -3.1976492404937744,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])ccn1",
        "std_free_energy": -9.057014465332031,
        "relative_population": 0.3801623532876009
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(N)cc[nH+]1",
        "std_free_energy": -9.545873641967773,
        "relative_population": 0.6198376467123992
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.4399996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.4399995803833,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]