[
  {
    "molid": "mol4818",
    "smiles": "Cc1cnc2nc(O)ncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2nc(O)ncc2n1",
        "std_free_energy": -7.365545272827148,
        "relative_population": 0.9999905901302665
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2nc(O)ncc2[nH+]1",
        "std_free_energy": 1.2421844005584717,
        "relative_population": 0.3304678593691779
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2nc(O)ncc2n1",
        "std_free_energy": 1.4865550994873047,
        "relative_population": 0.2588215186918056
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2nc(O)[nH+]cc2n1",
        "std_free_energy": 2.006218433380127,
        "relative_population": 0.15392652424048728
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cnc2[nH+]c(O)ncc2n1",
        "std_free_energy": 1.494459867477417,
        "relative_population": 0.2567836596485166
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnc2nc([O-])ncc2n1",
        "std_free_energy": -2.7121458053588867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]