[
  {
    "molid": "mol19035",
    "smiles": "Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(C)c1CNc1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12",
        "std_free_energy": -5.9824323654174805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1CNc1[nH+]c(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12",
        "std_free_energy": -3.4697511196136475,
        "relative_population": 0.3936364640910836
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(C)c1C[NH2+]c1nc(-n2ccccc2=O)cc2c(C)c(C)n(CCO)c12",
        "std_free_energy": -3.9018030166625977,
        "relative_population": 0.6063635359089163
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]