[
  {
    "molid": "mol19252",
    "smiles": "COc1cccc(CC2CCCNC2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(C[C@@H]2CCCNC2)c1",
        "std_free_energy": -0.2131025791168213,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(C[C@@H]2CCC[NH2+]C2)c1",
        "std_free_energy": -9.225872039794922,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]