[
  {
    "molid": "mol13826",
    "smiles": "Cc1cc(C)n(-c2ccccn2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)n(-c2ccccn2)n1",
        "std_free_energy": -10.414135932922363,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)n(-c2cccc[nH+]2)n1",
        "std_free_energy": 1.9334639310836792,
        "relative_population": 0.499417096640495
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)n(-c2ccccn2)[nH+]1",
        "std_free_energy": 1.9311323165893555,
        "relative_population": 0.5005829033595051
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(C)n(-c2cccc[nH+]2)[nH+]1",
        "std_free_energy": 21.367271423339844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.88999998569489,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]