[
  {
    "molid": "mol4084",
    "smiles": "Nc1nc(O)ncc1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(O)ncc1F",
        "std_free_energy": -7.254023551940918,
        "relative_population": 0.9999911785391167
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]cc1F",
        "std_free_energy": 2.927225112915039,
        "relative_population": 0.5285189649998657
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]c(O)ncc1F",
        "std_free_energy": 3.5943949222564697,
        "relative_population": 0.2712141905959876
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)ncc1F",
        "std_free_energy": 3.897653102874756,
        "relative_population": 0.20026684440414663
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])ncc1F",
        "std_free_energy": 0.22557485103607178,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.71,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]