[
  {
    "molid": "mol13196",
    "smiles": "O=C(O)[C@]12CNCC[C@H]1O2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@]12C[NH2+]CC[C@H]1O2",
        "std_free_energy": -11.85600757598877,
        "relative_population": 0.99998602111822
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@]12C[NH2+]CC[C@H]1O2",
        "std_free_energy": -2.6350972652435303,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@]12CNCC[C@H]1O2",
        "std_free_energy": -5.720641136169434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]