[
  {
    "molid": "mol20174",
    "smiles": "CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.4468746185302734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -8.806649208068848,
        "relative_population": 0.25497765911165926
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -9.714006423950195,
        "relative_population": 0.6317748911917846
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC[NH2+]c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -7.995048522949219,
        "relative_population": 0.11324744969655616
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]