[
  {
    "molid": "mol20030",
    "smiles": "Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1",
        "std_free_energy": -5.853176116943359,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1",
        "std_free_energy": -3.9407031536102295,
        "relative_population": 0.16291037926874732
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)[nH+]1",
        "std_free_energy": -5.577434062957764,
        "relative_population": 0.8370896207312527
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]