[
  {
    "molid": "mol18441",
    "smiles": "OCCNc1ccnc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCCNc1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -3.6139750480651855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCCNc1cc[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.820411682128906,
        "relative_population": 0.4805261064530206
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCC[NH2+]c1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.046369552612305,
        "relative_population": 0.22159234925752147
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCNc1ccnc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -8.342226028442383,
        "relative_population": 0.297881544289458
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]