[
  {
    "molid": "mol33885",
    "smiles": "Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
        "std_free_energy": -6.351284027099609,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2",
        "std_free_energy": -2.195185422897339,
        "relative_population": 0.3181410098529913
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2",
        "std_free_energy": -2.9481115341186523,
        "relative_population": 0.6754781584166824
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]c1ccc2c(c1)C(c1ccccc1)=[NH+]CC(=O)N2",
        "std_free_energy": 4.813582897186279,
        "relative_population": 0.999824355832763
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2c(c1)C(c1ccccc1)=NCC(=O)[N-]2",
        "std_free_energy": 7.222534656524658,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.9799995422363,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.51000022888184,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]