[
  {
    "molid": "mol13821",
    "smiles": "Cc1cc(-c2ccccn2)nn1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(-c2ccccn2)nn1C",
        "std_free_energy": -7.200373649597168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(-c2ccccn2)[nH+]n1C",
        "std_free_energy": -1.3629517555236816,
        "relative_population": 0.3058450098192194
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2cccc[nH+]2)nn1C",
        "std_free_energy": -2.1825685501098633,
        "relative_population": 0.6941549901807806
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2cccc[nH+]2)[nH+]n1C",
        "std_free_energy": 16.13274574279785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.51999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]