[
  {
    "molid": "mol29805",
    "smiles": "CO[C@@H]1C=CC23c4cc5c(cc4C[N@@](C[C@H]2O)C3C1)OCO5",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3C1)OCO5",
        "std_free_energy": -4.837494850158691,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[NH+](C[C@H]2O)[C@H]3C1)OCO5",
        "std_free_energy": -7.898556709289551,
        "relative_population": 0.9987142817835147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]