[
  {
    "molid": "mol4057",
    "smiles": "Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O",
    "microspecies": [
      {
        "id": "0_12",
        "charge": 0,
        "smiles": "Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O",
        "std_free_energy": -2.883592367172241,
        "relative_population": 0.9932001297649522
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)O",
        "std_free_energy": -9.292821884155273,
        "relative_population": 0.5889326932028972
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)[O-]",
        "std_free_energy": -8.90093994140625,
        "relative_population": 0.3979912266198414
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1c(NCC(=O)[O-])nc(Cl)nc1C(=O)[O-]",
        "std_free_energy": -11.303823471069336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.48,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.44,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.48000001907349,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]