[
  {
    "molid": "mol3319",
    "smiles": "Nc1ccc(O)c(N)c1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccc(O)c(N)c1O",
        "std_free_energy": -5.689420700073242,
        "relative_population": 0.996595806375394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(O)c([NH3+])c1O",
        "std_free_energy": -3.8543906211853027,
        "relative_population": 0.42786769136552705
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1c(O)ccc([NH3+])c1O",
        "std_free_energy": -4.144413948059082,
        "relative_population": 0.5718274827708266
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(O)c([NH3+])c1O",
        "std_free_energy": 5.037850856781006,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc([O-])c(N)c1[O-]",
        "std_free_energy": 14.056417465209961,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccc([O-])c(N)c1O",
        "std_free_energy": 2.825937271118164,
        "relative_population": 0.4897986069262607
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ccc(O)c(N)c1[O-]",
        "std_free_energy": 2.78751277923584,
        "relative_population": 0.5089851250371061
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]