[
  {
    "molid": "mol3551",
    "smiles": "CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1",
        "std_free_energy": -4.605391502380371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc([NH+](C)C)cc2)cc1",
        "std_free_energy": -5.391358375549316,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2ccc([NH+](C)C)cc2)cc1",
        "std_free_energy": -0.6047204732894897,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc(C(O)(c2ccc([NH+](C)C)cc2)c2ccc([NH+](C)C)cc2)cc1",
        "std_free_energy": 3.3415422439575195,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1ccc(C([O-])(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1",
        "std_free_energy": 11.456206321716309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.35999965667725,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]