[
  {
    "molid": "mol16494",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)[nH+]c2n1Cc1ccc([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -4.602749824523926,
        "relative_population": 0.319590204166064
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1[nH+]c2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -2.77946400642395,
        "relative_population": 0.05161197633274979
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c([N+](=O)[O-])c1",
        "std_free_energy": -5.279520034790039,
        "relative_population": 0.6287978195011861
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1ccc([O-])c([N+](=O)[O-])c1",
        "std_free_energy": -2.901808261871338,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]