[
  {
    "molid": "mol1981",
    "smiles": "NC1=N[C@H](c2ccco2)Nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@H](c2ccco2)Nc2ccccc21",
        "std_free_energy": -3.9025027751922607,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=[NH+][C@H](c2ccco2)Nc2ccccc21",
        "std_free_energy": -8.346029281616211,
        "relative_population": 0.8294560508572775
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@H](c2ccco2)[NH2+]c2ccccc21",
        "std_free_energy": -6.764252185821533,
        "relative_population": 0.1705439491427225
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]