[
  {
    "molid": "mol4172",
    "smiles": "Oc1cncnc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cncnc1O",
        "std_free_energy": -6.408929347991943,
        "relative_population": 0.9999338888776572
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c[nH+]cnc1O",
        "std_free_energy": 4.502444267272949,
        "relative_population": 0.5745580807951244
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cnc[nH+]c1O",
        "std_free_energy": 4.802943229675293,
        "relative_population": 0.4254307681676597
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncncc1O",
        "std_free_energy": -3.252638101577759,
        "relative_population": 0.3314444081382485
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1cncnc1O",
        "std_free_energy": -3.9542527198791504,
        "relative_population": 0.6685256170087793
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1cncnc1[O-]",
        "std_free_energy": 7.11202335357666,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.51999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.99000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.61,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.6899995803833,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]