[
  {
    "molid": "mol4977",
    "smiles": "Nc1ccc2cc3cc(C(=O)O)ccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3cc(C(=O)[O-])ccc3[nH+]c2c1",
        "std_free_energy": -12.063453674316406,
        "relative_population": 0.8345002754161712
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccc2cc3cc(C(=O)[O-])ccc3nc2c1",
        "std_free_energy": -10.445127487182617,
        "relative_population": 0.16542317472836612
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2cc3cc(C(=O)O)ccc3nc2c1",
        "std_free_energy": -1.3720587491989136,
        "relative_population": 0.45581243124294063
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2cc3cc(C(=O)O)ccc3[nH+]c2c1",
        "std_free_energy": -1.5491175651550293,
        "relative_population": 0.5441038916149662
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc2cc3cc(C(=O)[O-])ccc3nc2c1",
        "std_free_energy": -8.911358833312988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]