[
  {
    "molid": "mol4090",
    "smiles": "CNc1nc(N)cc(O)n1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CNc1nc(N)cc(O)n1",
        "std_free_energy": -7.163521766662598,
        "relative_population": 0.9675485186453483
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)cc(O)n1",
        "std_free_energy": 1.4976792335510254,
        "relative_population": 0.31243899199416486
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(O)cc(N)[nH+]1",
        "std_free_energy": 2.251877546310425,
        "relative_population": 0.1469674173807251
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc(N)cc(O)[nH+]1",
        "std_free_energy": 1.8596420288085938,
        "relative_population": 0.21755385503636848
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])cc(O)n1",
        "std_free_energy": 1.4765247106552124,
        "relative_population": 0.31911889578207064
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc(N)cc([O-])n1",
        "std_free_energy": 1.6165218353271484,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.03,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]