[
  {
    "molid": "mol25127",
    "smiles": "c1ccc(-c2ccc(-c3ccncc3)s2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccc(-c3ccncc3)s2)nc1",
        "std_free_energy": -5.842450141906738,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)nc1",
        "std_free_energy": -2.4674315452575684,
        "relative_population": 0.6257066651426754
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3ccncc3)s2)[nH+]c1",
        "std_free_energy": -1.953589677810669,
        "relative_population": 0.37429333485732463
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc(-c3cc[nH+]cc3)s2)[nH+]c1",
        "std_free_energy": 6.403479099273682,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]