[
  {
    "molid": "mol621",
    "smiles": "Cc1ccc(C(=O)N2C[C@H]3CNC[C@@H](C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)N2C[C@H]3CNC[C@@H](C2)O3)cc1NC(=O)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2",
        "std_free_energy": -5.9027099609375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@@H](C2)O3)cc1NC(=O)C[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2",
        "std_free_energy": -7.458070755004883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]