[
  {
    "molid": "mol18442",
    "smiles": "Nc1ccc(N2CCc3ccccc3C2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(N2CCc3ccccc3C2)nc1",
        "std_free_energy": -4.805169105529785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc([NH+]2CCc3ccccc3C2)nc1",
        "std_free_energy": -4.464871406555176,
        "relative_population": 0.4052177353625606
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(N2CCc3ccccc3C2)nc1",
        "std_free_energy": -3.738652467727661,
        "relative_population": 0.19601782559204914
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(N2CCc3ccccc3C2)[nH+]c1",
        "std_free_energy": -4.448817729949951,
        "relative_population": 0.3987644390453903
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]