[
  {
    "molid": "mol615",
    "smiles": "COc1ccnc(CSc2nc3ccccc3[nH]2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc(CSc2[nH]c3ccccc3[nH+]2)c1",
        "std_free_energy": -3.2737302780151367,
        "relative_population": 0.42485434009239964
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(CSc2nc3ccccc3[nH]2)c1",
        "std_free_energy": -3.5766072273254395,
        "relative_population": 0.5751456599076005
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1cc[nH+]c(CSc2[nH]c3ccccc3[nH+]2)c1",
        "std_free_energy": 6.348552703857422,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]