[
  {
    "molid": "mol18025",
    "smiles": "Cc1nc2c(OCc3ccccc3)nccn2c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(OCc3ccccc3)nccn2c1C",
        "std_free_energy": -7.557978630065918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(OCc3ccccc3)[nH+]ccn2c1C",
        "std_free_energy": 0.41933369636535645,
        "relative_population": 0.22272948416818114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(OCc3ccccc3)nccn2c1C",
        "std_free_energy": -0.8304967880249023,
        "relative_population": 0.7772705158318187
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]