[
  {
    "molid": "mol7261",
    "smiles": "Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)nc(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.25604248046875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]c(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -4.84238862991333,
        "relative_population": 0.10674721899170635
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])nc(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.7424798011779785,
        "relative_population": 0.26257973057418627
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)nc(N)c1Cc1ccc(Cl)cc1",
        "std_free_energy": -6.126890659332275,
        "relative_population": 0.38566365503165423
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc(N)nc([NH3+])c1Cc1ccc(Cl)cc1",
        "std_free_energy": -5.673221588134766,
        "relative_population": 0.2450093954024531
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]