[
  {
    "molid": "mol25868",
    "smiles": "CC(O)(O)n1ccnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(O)(O)n1ccnc1",
        "std_free_energy": -5.849552154541016,
        "relative_population": 0.9995944508983802
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(O)(O)n1cc[nH+]c1",
        "std_free_energy": -4.252547264099121,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC([O-])([O-])n1cc[nH+]c1",
        "std_free_energy": 7.567108631134033,
        "relative_population": 0.4111853311423674
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC([O-])(O)n1ccnc1",
        "std_free_energy": 7.208041191101074,
        "relative_population": 0.5888146688576327
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC([O-])([O-])n1ccnc1",
        "std_free_energy": 11.070149421691895,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.72,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 15.63,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]