[
  {
    "molid": "mol4353",
    "smiles": "Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C=Cc2cc(N)c3ccccc3n2)cc1",
        "std_free_energy": -3.6707763671875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(C=Cc2cc(N)c3ccccc3[nH+]2)cc1",
        "std_free_energy": -9.809429168701172,
        "relative_population": 0.3720001297828768
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(C=Cc2cc([NH3+])c3ccccc3n2)cc1",
        "std_free_energy": -10.128945350646973,
        "relative_population": 0.5120439110326163
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(C=Cc2ccc([NH3+])cc2)nc2ccccc12",
        "std_free_energy": -8.643745422363281,
        "relative_population": 0.11595595918450682
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]