[
  {
    "molid": "mol25126",
    "smiles": "c1ccc(-c2ccc(-c3cccnc3)s2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3cccnc3)s2)[nH+]c1",
        "std_free_energy": -1.5888766050338745,
        "relative_population": 0.43371621126309223
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)nc1",
        "std_free_energy": -1.855581521987915,
        "relative_population": 0.5662837887369079
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2ccc(-c3ccc[nH+]c3)s2)[nH+]c1",
        "std_free_energy": 6.855539321899414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]