[
  {
    "molid": "mol3548",
    "smiles": "Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc(N)cc2)cc1",
        "std_free_energy": -5.196944236755371,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(C(O)(c2ccc(N)cc2)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": -4.0638957023620605,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1ccc(C(O)(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 2.3216171264648438,
        "relative_population": 1.0
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]c1ccc(C(O)(c2ccc([NH3+])cc2)c2ccc([NH3+])cc2)cc1",
        "std_free_energy": 9.506979942321777,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C([O-])(c2ccc(N)cc2)c2ccc(N)cc2)cc1",
        "std_free_energy": 10.478233337402344,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.57000017166138,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.57,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]