[
  {
    "molid": "mol29701",
    "smiles": "O=C1CCC[C@@H]2[C@H]3CCC[N+]4(O)CCC[C@@H](CN12)[C@@H]34",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1CCC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34",
        "std_free_energy": -7.133570671081543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1CCC[C@@H]2[C@H]3CCC[N@+]4(O)CCC[C@@H](CN12)[C@@H]34",
        "std_free_energy": -1.9146246910095215,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]