[
  {
    "molid": "mol19706",
    "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(I)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c(O)c(I)c1",
        "std_free_energy": -4.748554229736328,
        "relative_population": 0.6038141137140547
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1[nH+]c2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(I)c1",
        "std_free_energy": -2.867666006088257,
        "relative_population": 0.09205425837647661
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCc1nc2c(C)cc(C)[nH+]c2n1Cc1cc(I)c([O-])c(I)c1",
        "std_free_energy": -4.062748432159424,
        "relative_population": 0.3041316279094686
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1nc2c(C)cc(C)nc2n1Cc1cc(I)c([O-])c(I)c1",
        "std_free_energy": -3.455213785171509,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]