[
  {
    "molid": "mol4692",
    "smiles": "Oc1cnc2cccnc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1cnc2cccnc2n1",
        "std_free_energy": -6.971365451812744,
        "relative_population": 0.999859609787908
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cnc2ccc[nH+]c2n1",
        "std_free_energy": 3.765817403793335,
        "relative_population": 0.8290537729657638
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cnc2cccnc2[nH+]1",
        "std_free_energy": 5.859046936035156,
        "relative_population": 0.10221265394828159
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1c[nH+]c2cccnc2n1",
        "std_free_energy": 6.2568440437316895,
        "relative_population": 0.06866628885189567
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cnc2cccnc2n1",
        "std_free_energy": -3.678011417388916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.30000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.119999997317791,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]