[
  {
    "molid": "mol8625",
    "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": -2.7116100788116455,
        "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": -8.129531860351562,
        "relative_population": 0.678645976472699
      },
      {
        "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": -7.3819756507873535,
        "relative_population": 0.321354023527301
      },
      {
        "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": -9.397781372070312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]