[
  {
    "molid": "mol18455",
    "smiles": "Nc1ccnc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -3.2644095420837402,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccnc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -8.002641677856445,
        "relative_population": 0.22241837893670416
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.477924346923828,
        "relative_population": 0.35775302253401725
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -8.637928009033203,
        "relative_population": 0.4198285985292787
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]