[
  {
    "molid": "mol24274",
    "smiles": "COc1cc(CCN)ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(CCN)ccc1O",
        "std_free_energy": -2.0824241638183594,
        "relative_population": 0.3405524339151735
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1cc(CC[NH3+])ccc1[O-]",
        "std_free_energy": -2.743257522583008,
        "relative_population": 0.6594475660848266
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(CC[NH3+])ccc1O",
        "std_free_energy": -9.800248146057129,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(CCN)ccc1[O-]",
        "std_free_energy": 6.0577592849731445,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]