[
  {
    "molid": "mol4130",
    "smiles": "Nc1cnc(Cl)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(Cl)nc1N",
        "std_free_energy": -7.229642868041992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(Cl)ncc1[NH3+]",
        "std_free_energy": 1.708901047706604,
        "relative_population": 0.3547810882937063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc(Cl)[nH+]c1N",
        "std_free_energy": 2.2305188179016113,
        "relative_population": 0.21058369527963602
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc(Cl)nc1[NH3+]",
        "std_free_energy": 2.430414915084839,
        "relative_population": 0.17242926237757242
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(Cl)nc1N",
        "std_free_energy": 2.0112717151641846,
        "relative_population": 0.26220595404908514
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.63000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]