[
  {
    "molid": "mol7828",
    "smiles": "c1cc2c(cn1)NCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cc2c(cn1)NCCC2",
        "std_free_energy": -4.212292671203613,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cc2c(c[nH+]1)NCCC2",
        "std_free_energy": -5.34940242767334,
        "relative_population": 0.6473194888229854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cc2c(cn1)[NH2+]CCC2",
        "std_free_energy": -4.742125034332275,
        "relative_population": 0.3526805111770146
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1cc2c(c[nH+]1)[NH2+]CCC2",
        "std_free_energy": 11.484930038452148,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]