[
  {
    "molid": "mol25877",
    "smiles": "CCOC(O)n1ccnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCO[C@@H](O)n1ccnc1",
        "std_free_energy": -5.598555564880371,
        "relative_population": 0.9877545871700413
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@@H](O)n1cc[nH+]c1",
        "std_free_energy": -4.55808162689209,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO[C@@H]([O-])n1ccnc1",
        "std_free_energy": 5.569579124450684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]