[
  {
    "molid": "mol26734",
    "smiles": "Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2c3ccccc3nc3cc(N)ccc23)cc1",
        "std_free_energy": -4.999499797821045,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(-c2c3ccccc3[nH+]c3cc(N)ccc23)cc1",
        "std_free_energy": -8.405550003051758,
        "relative_population": 0.5048433328695
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(-c2c3ccccc3nc3cc([NH3+])ccc23)cc1",
        "std_free_energy": -7.970875263214111,
        "relative_population": 0.3268735534326167
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2c(-c3ccc([NH3+])cc3)c3ccccc3nc2c1",
        "std_free_energy": -7.306949615478516,
        "relative_population": 0.1682831136978833
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]