[
  {
    "molid": "mol12810",
    "smiles": "C=CCN(CC1CO1)CC1CO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN(C[C@@H]1CO1)C[C@@H]1CO1",
        "std_free_energy": -5.9831085205078125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH+](C[C@@H]1CO1)C[C@@H]1CO1",
        "std_free_energy": -5.018536567687988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]