[
  {
    "molid": "mol4106",
    "smiles": "CN(C)c1cc(N(C)C)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1cc(N(C)C)ncn1",
        "std_free_energy": -5.555529594421387,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cc(N(C)C)[nH+]cn1",
        "std_free_energy": -4.095227241516113,
        "relative_population": 0.375669670905103
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1cc([NH+](C)C)ncn1",
        "std_free_energy": -4.603196620941162,
        "relative_population": 0.624330329094897
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]