[
  {
    "molid": "mol622",
    "smiles": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl",
        "std_free_energy": -5.252838134765625,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(NC[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)c1cc(-n2ncc(=O)[n-]c2=O)ccc1Cl",
        "std_free_energy": -5.421359539031982,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]