[
  {
    "molid": "mol4467",
    "smiles": "Oc1cccc2c1NCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cccc2c1NCCC2",
        "std_free_energy": -4.703061580657959,
        "relative_population": 0.9885638965618376
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc2c1[NH2+]CCC2",
        "std_free_energy": -3.393524169921875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccc2c1NCCC2",
        "std_free_energy": 3.793013572692871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]