[
  {
    "molid": "mol17986",
    "smiles": "c1ccc2c(c1)CCc1cc3ccn4ccnc4c3nc1-2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CCc1cc3ccn4cc[nH+]c4c3nc1-2",
        "std_free_energy": -2.843189239501953,
        "relative_population": 0.7168836663564494
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CCc1cc3ccn4ccnc4c3[nH+]c1-2",
        "std_free_energy": -1.9141335487365723,
        "relative_population": 0.2831163336435506
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc2c(c1)CCc1cc3ccn4cc[nH+]c4c3[nH+]c1-2",
        "std_free_energy": 9.045347213745117,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.43,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]