[
  {
    "molid": "mol18028",
    "smiles": "Cc1nc2c(OCc3ccccc3)nccn2c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(OCc3ccccc3)nccn2c1N",
        "std_free_energy": -7.132451057434082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(OCc3ccccc3)nccn2c1N",
        "std_free_energy": -1.8548529148101807,
        "relative_population": 0.5230907185521162
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(OCc3ccccc3)nccn2c1[NH3+]",
        "std_free_energy": -1.2883952856063843,
        "relative_population": 0.2968708743760158
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2c(OCc3ccccc3)[nH+]ccn2c1N",
        "std_free_energy": -0.7882682085037231,
        "relative_population": 0.18003840707186797
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]