[
  {
    "molid": "mol18447",
    "smiles": "CCc1cc(N)cc(N2CCc3ccccc3C2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1cc(N)cc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -3.170797824859619,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1cc(N)cc(N2CCc3ccccc3C2)[nH+]1",
        "std_free_energy": -8.90403938293457,
        "relative_population": 0.5018944424543175
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1cc([NH3+])cc(N2CCc3ccccc3C2)n1",
        "std_free_energy": -8.157909393310547,
        "relative_population": 0.23799742016304315
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1cc(N)cc([NH+]2CCc3ccccc3C2)n1",
        "std_free_energy": -8.246747016906738,
        "relative_population": 0.2601081373826393
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]