[
  {
    "molid": "mol7218",
    "smiles": "CN(C)c1cc(Cl)nc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cc(Cl)nc(N(C)C)n1",
        "std_free_energy": -7.525432586669922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc(Cl)cc([NH+](C)C)n1",
        "std_free_energy": 0.4328582286834717,
        "relative_population": 0.24739718018181114
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1cc(Cl)nc([NH+](C)C)n1",
        "std_free_energy": -0.20303907990455627,
        "relative_population": 0.4672630478280817
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1cc(Cl)nc(N(C)C)[nH+]1",
        "std_free_energy": 1.172632098197937,
        "relative_population": 0.11806333202564506
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1cc(Cl)[nH+]c(N(C)C)n1",
        "std_free_energy": 0.8242055177688599,
        "relative_population": 0.1672764399644621
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]