[
  {
    "molid": "mol4553",
    "smiles": "c1ccc2nnccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2nnccc2c1",
        "std_free_energy": -7.345928192138672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2[nH+]nccc2c1",
        "std_free_energy": 2.767444133758545,
        "relative_population": 0.4451130520418076
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2n[nH+]ccc2c1",
        "std_free_energy": 2.5470080375671387,
        "relative_population": 0.5548869479581924
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]