[
  {
    "molid": "mol20177",
    "smiles": "CCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.363135576248169,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.719088554382324,
        "relative_population": 0.2954234809742802
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -7.692123889923096,
        "relative_population": 0.10578885686291573
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.425585746765137,
        "relative_population": 0.5987876621628042
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]