[
  {
    "molid": "mol378",
    "smiles": "NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)C1CCN(CC(=O)Nc2nc(-c3ccccc3)cs2)CC1",
        "std_free_energy": -6.22810173034668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)C1CC[NH+](CC(=O)Nc2nc(-c3ccccc3)cs2)CC1",
        "std_free_energy": -7.258063793182373,
        "relative_population": 0.9896368473481753
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=O)C1CCN(CC(=O)[N-]c2nc(-c3ccccc3)cs2)CC1",
        "std_free_energy": -0.665816068649292,
        "relative_population": 0.9982065679038717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]