[
  {
    "molid": "mol2295",
    "smiles": "c1ccc(CSc2nc3ccccc3[nH]2)nc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CSc2[nH]c3ccccc3[nH+]2)nc1",
        "std_free_energy": -1.7872405052185059,
        "relative_population": 0.3439772674936205
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CSc2nc3ccccc3[nH]2)[nH+]c1",
        "std_free_energy": -2.4328603744506836,
        "relative_population": 0.6560227325063795
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(CSc2[nH]c3ccccc3[nH+]2)[nH+]c1",
        "std_free_energy": 7.297865867614746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]