[
  {
    "molid": "mol18460",
    "smiles": "Cc1cnc(N2CCc3ccccc3C2)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(N2CCc3ccccc3C2)cc1N",
        "std_free_energy": -3.371753692626953,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc([NH+]2CCc3ccccc3C2)cc1N",
        "std_free_energy": -8.282642364501953,
        "relative_population": 0.24968496580228472
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc(N2CCc3ccccc3C2)cc1[NH3+]",
        "std_free_energy": -8.471519470214844,
        "relative_population": 0.3015925976235997
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(N2CCc3ccccc3C2)cc1N",
        "std_free_energy": -8.868846893310547,
        "relative_population": 0.4487224365741155
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]