[
  {
    "molid": "mol4091",
    "smiles": "Nc1nc(O)ncc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1nc(O)ncc1[N+](=O)[O-]",
        "std_free_energy": -6.722421646118164,
        "relative_population": 0.9999994673146725
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c(O)ncc1[N+](=O)[O-]",
        "std_free_energy": 9.775545120239258,
        "relative_population": 0.3098488900951219
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(O)[nH+]cc1[N+](=O)[O-]",
        "std_free_energy": 9.12699031829834,
        "relative_population": 0.5926710535217374
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(O)ncc1[N+](=O)[O-]",
        "std_free_energy": 10.931982040405273,
        "relative_population": 0.09748005638314068
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nc([O-])ncc1[N+](=O)[O-]",
        "std_free_energy": -3.324742317199707,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]