[
  {
    "molid": "mol525",
    "smiles": "CC[C@H](CCNC)Oc1cc(Cl)ccc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H](CCNC)Oc1cc(Cl)ccc1C#N",
        "std_free_energy": -1.9204301834106445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H](CC[NH2+]C)Oc1cc(Cl)ccc1C#N",
        "std_free_energy": -8.283401489257812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]