[
  {
    "molid": "mol17379",
    "smiles": "CCCCCNc1nc2ccccc2n1CCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCNc1nc2ccccc2n1CCc1ccccc1",
        "std_free_energy": -3.9936656951904297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCC[NH2+]c1nc2ccccc2n1CCc1ccccc1",
        "std_free_energy": -5.450335502624512,
        "relative_population": 0.21384415624937766
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCNc1[nH+]c2ccccc2n1CCc1ccccc1",
        "std_free_energy": -6.7522430419921875,
        "relative_population": 0.7861558437506223
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]