[
  {
    "molid": "mol16241",
    "smiles": "CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)nc2C)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)nc2C)c1C",
        "std_free_energy": -5.034393310546875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)[nH+]c2C)c1C",
        "std_free_energy": -3.8999154567718506,
        "relative_population": 0.7725252575391172
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC(CC)Oc1cc(C)[nH+]c(Oc2c(C)cc(C)nc2C)c1C",
        "std_free_energy": -2.6772899627685547,
        "relative_population": 0.22747474246088287
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]