[
  {
    "molid": "mol3617",
    "smiles": "Nc1ccc(-c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ccccn2)cc1",
        "std_free_energy": -5.181224822998047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2cccc[nH+]2)cc1",
        "std_free_energy": -3.8497073650360107,
        "relative_population": 0.7122111226733199
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2ccccn2)cc1",
        "std_free_energy": -2.9435601234436035,
        "relative_population": 0.2877888773266802
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2cccc[nH+]2)cc1",
        "std_free_energy": 8.937263488769531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]