[
  {
    "molid": "mol3541",
    "smiles": "Nc1cc(N)c2ccccc2c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1cc(N)c2ccccc2c1O",
        "std_free_energy": -5.692749500274658,
        "relative_population": 0.9999451185496463
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c(O)c2ccccc12",
        "std_free_energy": -3.154644250869751,
        "relative_population": 0.26851116941322567
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c2ccccc2c1O",
        "std_free_energy": -4.156833171844482,
        "relative_population": 0.7314884518294255
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cc([NH3+])c2ccccc2c1O",
        "std_free_energy": 5.116985321044922,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc(N)c2ccccc2c1[O-]",
        "std_free_energy": 3.012427806854248,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.14000010490417,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.17999994754791,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]