[
  {
    "molid": "mol3335",
    "smiles": "Nc1cc(N)c(O)c(N)c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(N)c(O)c(N)c1O",
        "std_free_energy": -5.158941268920898,
        "relative_population": 0.9914385205245465
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc([NH3+])c(O)c(N)c1O",
        "std_free_energy": -5.000127792358398,
        "relative_population": 0.4227990439562208
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(N)c(O)c([NH3+])c1O",
        "std_free_energy": -5.310641765594482,
        "relative_population": 0.5767511932715117
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1c(O)c([NH3+])cc([NH3+])c1O",
        "std_free_energy": 1.5365861654281616,
        "relative_population": 0.6219344950706294
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Nc1cc([NH3+])c(O)c([NH3+])c1O",
        "std_free_energy": 2.0556204319000244,
        "relative_population": 0.37011009200148076
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]c1cc([NH3+])c(O)c([NH3+])c1O",
        "std_free_energy": 5.550951957702637,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cc(N)c([O-])c(N)c1[O-]",
        "std_free_energy": 14.85367202758789,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cc(N)c(O)c(N)c1[O-]",
        "std_free_energy": 3.8758084774017334,
        "relative_population": 0.9923462848698812
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.20000004768372,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]