[
  {
    "molid": "mol23906",
    "smiles": "Nc1ccc(-c2nc3ccccc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2nc3ccccc3[nH]2)cc1",
        "std_free_energy": -6.008606910705566,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2[nH]c3ccccc3[nH+]2)cc1",
        "std_free_energy": -4.512277126312256,
        "relative_population": 0.6986083378976304
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2nc3ccccc3[nH]2)cc1",
        "std_free_energy": -3.671597480773926,
        "relative_population": 0.30139166210236956
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2[nH]c3ccccc3[nH+]2)cc1",
        "std_free_energy": 4.387573719024658,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(-c2nc3ccccc3[n-]2)cc1",
        "std_free_energy": 6.980826377868652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.495,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.38,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]