[
  {
    "molid": "mol29790",
    "smiles": "N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1N",
        "std_free_energy": -4.751274108886719,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(SC(F)(F)F)c(N)nc1N",
        "std_free_energy": -6.507974147796631,
        "relative_population": 0.4754744791581039
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(SC(F)(F)F)c(N)nc1[NH3+]",
        "std_free_energy": -4.905630111694336,
        "relative_population": 0.09577188566449688
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(SC(F)(F)F)c([NH3+])nc1N",
        "std_free_energy": -6.242269515991211,
        "relative_population": 0.3645298995935913
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22000026702881,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]