[
  {
    "molid": "mol4889",
    "smiles": "OCc1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OCc1nc2ncncc2[nH]1",
        "std_free_energy": -7.499279022216797,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OCc1nc2nc[nH+]cc2[nH]1",
        "std_free_energy": 2.0624587535858154,
        "relative_population": 0.3730321053792756
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCc1[nH]c2cncnc2[nH+]1",
        "std_free_energy": 2.454934597015381,
        "relative_population": 0.25193941600095376
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCc1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 2.0571212768554688,
        "relative_population": 0.37502847861977057
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "OCc1nc2ncncc2[n-]1",
        "std_free_energy": -2.264854907989502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.6199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]