[
  {
    "molid": "mol20441",
    "smiles": "CNCCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNCCc1ccc2c(c1)[NH+]=C(N)[C@]1(F)CCC[C@H]21",
        "std_free_energy": -6.5576581954956055,
        "relative_population": 0.11522871606621402
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]CCc1ccc2c(c1)N=C(N)[C@]1(F)CCC[C@H]21",
        "std_free_energy": -8.596068382263184,
        "relative_population": 0.884771283933786
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+]CCc1ccc2c(c1)[NH+]=C(N)[C@]1(F)CCC[C@H]21",
        "std_free_energy": -5.014188289642334,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]