[
  {
    "molid": "mol8627",
    "smiles": "CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1O[C@H](CN)[C@@H](O)[C@H](N)[C@@H]1O",
        "std_free_energy": -2.834012985229492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H](N)[C@@H]1O",
        "std_free_energy": -8.174781799316406,
        "relative_population": 0.6872397365523253
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CO[C@H]1O[C@H](CN)[C@@H](O)[C@H]([NH3+])[C@@H]1O",
        "std_free_energy": -7.387535572052002,
        "relative_population": 0.3127602634476748
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CO[C@H]1O[C@H](C[NH3+])[C@@H](O)[C@H]([NH3+])[C@@H]1O",
        "std_free_energy": -9.652551651000977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]