[
  {
    "molid": "mol16592",
    "smiles": "OCCCNc1c2ccccc2nc2c1oc1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCCNc1c2ccccc2nc2c1oc1ccccc12",
        "std_free_energy": -4.382591724395752,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCCNc1c2ccccc2[nH+]c2c1oc1ccccc12",
        "std_free_energy": -7.242493152618408,
        "relative_population": 0.5675355782145072
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCC[NH2+]c1c2ccccc2nc2c1oc1ccccc12",
        "std_free_energy": -6.97068977355957,
        "relative_population": 0.4324644217854927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]