[
  {
    "molid": "mol25119",
    "smiles": "c1ccc(-c2ccc(-c3cccnc3)o2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)nc1",
        "std_free_energy": -2.3922080993652344,
        "relative_population": 0.6385743858293238
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3cccnc3)o2)[nH+]c1",
        "std_free_energy": -1.823026180267334,
        "relative_population": 0.3614256141706762
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc(-c3ccc[nH+]c3)o2)[nH+]c1",
        "std_free_energy": 6.611456871032715,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.66,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]