[
  {
    "molid": "mol4212",
    "smiles": "CNc1cc(OC)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(OC)ncn1",
        "std_free_energy": -6.616061210632324,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(OC)nc[nH+]1",
        "std_free_energy": -1.749319314956665,
        "relative_population": 0.40411602379427464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(OC)ncn1",
        "std_free_energy": -1.419108271598816,
        "relative_population": 0.2904672929039454
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1cc(OC)[nH+]cn1",
        "std_free_energy": -1.4692943096160889,
        "relative_population": 0.30541668330178
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]