[
  {
    "molid": "mol3676",
    "smiles": "Oc1ccnc(O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccnc(O)c1",
        "std_free_energy": -5.730563163757324,
        "relative_population": 0.9998476686970905
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cc[nH+]c(O)c1",
        "std_free_energy": 6.175270080566406,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccnc(O)c1",
        "std_free_energy": -5.364603042602539,
        "relative_population": 0.9879719222474364
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccnc([O-])c1",
        "std_free_energy": 10.075162887573242,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.545,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.37000000476837,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 13.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]