[
  {
    "molid": "mol28054",
    "smiles": "Oc1cccc(O)c1N=C1NCCN1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cccc(O)c1N=C1NCCN1",
        "std_free_energy": -3.7056384086608887,
        "relative_population": 0.061690132470660006
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1cccc(O)c1[NH+]=C1NCCN1",
        "std_free_energy": -6.4275946617126465,
        "relative_population": 0.93830986752934
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc(O)c1[NH+]=C1NCCN1",
        "std_free_energy": -8.00625991821289,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]