[
  {
    "molid": "mol20186",
    "smiles": "CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -3.760019063949585,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -10.225809097290039,
        "relative_population": 0.6589957421019133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -8.112764358520508,
        "relative_population": 0.07965241328864187
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -9.300959587097168,
        "relative_population": 0.26135184460944483
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]