[
  {
    "molid": "mol21679",
    "smiles": "O=c1c2cc(O)ccc2nc2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c2cc(O)ccc2nc2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12",
        "std_free_energy": -4.093376159667969,
        "relative_population": 0.56827642196127
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=c1c2cc([O-])ccc2nc2n1CCc1c-2n(CCC[NH+]2CCCCC2)c2ccccc12",
        "std_free_energy": -3.7973146438598633,
        "relative_population": 0.4226508577863072
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1c2cc([O-])ccc2nc2n1CCc1c-2n(CCCN2CCCCC2)c2ccccc12",
        "std_free_energy": 2.220431327819824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]