[
  {
    "molid": "mol18453",
    "smiles": "Cc1cc(N)nc(N2CCc3ccccc3C2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(N)nc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -3.8701248168945312,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(N)[nH+]c(N2CCc3ccccc3C2)c1",
        "std_free_energy": -6.68211030960083,
        "relative_population": 0.3251335444906875
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([NH3+])nc(N2CCc3ccccc3C2)c1",
        "std_free_energy": -5.935215473175049,
        "relative_population": 0.15405985067056574
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(N)nc([NH+]2CCc3ccccc3C2)c1",
        "std_free_energy": -7.153253078460693,
        "relative_population": 0.5208066048387467
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]