[
  {
    "molid": "mol2248",
    "smiles": "Cc1nc2ccncc2nc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2ccncc2nc1O",
        "std_free_energy": -8.15824031829834,
        "relative_population": 0.9998091004715896
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cc[nH+]cc2nc1O",
        "std_free_energy": 1.1367965936660767,
        "relative_population": 0.4177402347936801
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccncc2nc1O",
        "std_free_energy": 1.345009446144104,
        "relative_population": 0.33921934685364075
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2ccncc2[nH+]c1O",
        "std_free_energy": 1.6785521507263184,
        "relative_population": 0.24301039845569575
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2ccncc2nc1[O-]",
        "std_free_energy": -2.472439765930176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.32999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.57000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.55999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]