[
  {
    "molid": "mol7407",
    "smiles": "COc1ccnc(N(C)C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccnc(N(C)C)n1",
        "std_free_energy": -6.465410232543945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccnc(N(C)C)[nH+]1",
        "std_free_energy": -1.4531203508377075,
        "relative_population": 0.21321939054218497
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccnc([NH+](C)C)n1",
        "std_free_energy": -2.2037160396575928,
        "relative_population": 0.4516544186898299
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc[nH+]c(N(C)C)n1",
        "std_free_energy": -1.9053058624267578,
        "relative_population": 0.33512619076798517
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]