[
  {
    "molid": "mol405",
    "smiles": "CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1CCN(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1",
        "std_free_energy": -5.80518913269043,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1CC[NH+](CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)CC1",
        "std_free_energy": -7.160898208618164,
        "relative_population": 0.9716642450070833
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1CCN(CC(=O)[N-]c2ncc(Cc3cccc4ccccc34)s2)CC1",
        "std_free_energy": 0.6277261972427368,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]