[
  {
    "molid": "mol17984",
    "smiles": "CCOC(=O)C1CCc2nc3c(ccn4ccnc34)cc2C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H]1CCc2nc3c(ccn4cc[nH+]c34)cc2C1",
        "std_free_energy": -2.2687623500823975,
        "relative_population": 0.6136174166294927
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)[C@H]1CCc2[nH+]c3c(ccn4ccnc34)cc2C1",
        "std_free_energy": -1.8062187433242798,
        "relative_population": 0.3863825833705073
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOC(=O)[C@H]1CCc2[nH+]c3c(ccn4cc[nH+]c34)cc2C1",
        "std_free_energy": 9.370387077331543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]