[
  {
    "molid": "mol6473",
    "smiles": "CN(C)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccccn1",
        "std_free_energy": -4.643441200256348,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cccc[nH+]1",
        "std_free_energy": -5.3505048751831055,
        "relative_population": 0.6997045761637406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccccn1",
        "std_free_energy": -4.504613399505615,
        "relative_population": 0.30029542383625935
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]