[
  {
    "molid": "mol28020",
    "smiles": "N=C(N)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=[NH2+])c1ccc([O-])cc1",
        "std_free_energy": -6.3684515953063965,
        "relative_population": 0.9953874272608507
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])c1ccc(O)cc1",
        "std_free_energy": -11.072681427001953,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[N-]=C(N)c1ccc(O)cc1",
        "std_free_energy": 5.787650108337402,
        "relative_population": 0.4357698130521013
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "N=C(N)c1ccc([O-])cc1",
        "std_free_energy": 5.551393985748291,
        "relative_population": 0.5519018788704464
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 12.6899995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]