[
  {
    "molid": "mol25888",
    "smiles": "CCOC(C)(O)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[C@@](C)(O)n1ccnc1",
        "std_free_energy": -5.562805652618408,
        "relative_population": 0.9956733414282395
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@@](C)(O)n1cc[nH+]c1",
        "std_free_energy": -4.317744255065918,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO[C@@](C)([O-])n1ccnc1",
        "std_free_energy": 6.823102951049805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.74,
        "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"
      }
    ]
  }
]