[
  {
    "molid": "mol17983",
    "smiles": "c1cn2ccc3cc4c(nc3c2n1)CCCC4",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cn2ccc3cc4c(nc3c2[nH+]1)CCCC4",
        "std_free_energy": -3.29681658744812,
        "relative_population": 0.6718661669014224
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cn2ccc3cc4c([nH+]c3c2n1)CCCC4",
        "std_free_energy": -2.58017897605896,
        "relative_population": 0.3281338330985775
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cn2ccc3cc4c([nH+]c3c2[nH+]1)CCCC4",
        "std_free_energy": 8.505906105041504,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]