[
  {
    "molid": "mol8053",
    "smiles": "Cc1nc2c(O)nc(N)nc2n(C)c1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1nc2c(O)nc(N)nc2n(C)c1=O",
        "std_free_energy": -7.664906978607178,
        "relative_population": 0.9999361608635179
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(O)nc(N)nc2n(C)c1=O",
        "std_free_energy": 6.140548229217529,
        "relative_population": 0.10019682596949298
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c(O)nc([NH3+])nc2n(C)c1=O",
        "std_free_energy": 5.608853340148926,
        "relative_population": 0.17051638644144995
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1nc2c(O)[nH+]c(N)nc2n(C)c1=O",
        "std_free_energy": 5.292037487030029,
        "relative_population": 0.2340763287446513
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Cc1nc2c(O)nc(N)[nH+]c2n(C)c1=O",
        "std_free_energy": 4.54609489440918,
        "relative_population": 0.4935330592572399
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c([O-])nc([NH3+])[nH+]c2n(C)c1=O",
        "std_free_energy": 14.758073806762695,
        "relative_population": 0.8672400130982544
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Cc1[nH+]c2c(O)nc(N)[nH+]c2n(C)c1=O",
        "std_free_energy": 17.604419708251953,
        "relative_population": 0.050348552434767525
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c([O-])nc(N)nc2n(C)c1=O",
        "std_free_energy": -1.065326452255249,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]