[
  {
    "molid": "mol20432",
    "smiles": "NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=Nc2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12",
        "std_free_energy": -1.5124328136444092,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=Nc2cc(CCC[NH2+]Cc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12",
        "std_free_energy": -8.155162811279297,
        "relative_population": 0.7201236500419622
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+]c2cc(CCCNCc3cccc(Cl)c3)ccc2[C@H]2CCC[C@@H]12",
        "std_free_energy": -7.210087776184082,
        "relative_population": 0.27987634995803773
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]