[
  {
    "molid": "mol29656",
    "smiles": "N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1N",
        "std_free_energy": -4.8441901206970215,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(Cl)nc1[NH3+]",
        "std_free_energy": -4.823811054229736,
        "relative_population": 0.08116846272438503
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1[nH+]c(Cl)c(Cl)nc1N",
        "std_free_energy": -4.477575778961182,
        "relative_population": 0.05741419120829547
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=[NH2+])NC(=O)c1nc(Cl)c(Cl)nc1N",
        "std_free_energy": -7.115375518798828,
        "relative_population": 0.8027884632671084
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "N=C(N)NC(=O)c1nc(Cl)c(Cl)[nH+]c1N",
        "std_free_energy": -4.486486434936523,
        "relative_population": 0.05792807543685386
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]