[
  {
    "molid": "mol24590",
    "smiles": "NC1C(O)C(N)C(O)C(N)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@H]1[C@H](O)[C@H](N)[C@H](O)[C@@H](N)[C@H]1O",
        "std_free_energy": -4.1956787109375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H]1[C@H](O)[C@H](N)[C@@H](O)[C@@H]([NH3+])[C@H]1O",
        "std_free_energy": -8.086749076843262,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "N[C@H]1[C@@H](O)[C@@H]([NH3+])[C@H](O)[C@H]([NH3+])[C@@H]1O",
        "std_free_energy": -8.014851570129395,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+][C@H]1[C@H](O)[C@H]([NH3+])[C@H](O)[C@@H]([NH3+])[C@H]1O",
        "std_free_energy": -7.559408187866211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.57,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.45,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]