[
  {
    "molid": "mol1388",
    "smiles": "CN(C)Cc1ccc2cccnc2c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)Cc1ccc2cccnc2c1[O-]",
        "std_free_energy": -4.036185264587402,
        "relative_population": 0.36298202449735467
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)Cc1ccc2cccnc2c1O",
        "std_free_energy": -4.5877556800842285,
        "relative_population": 0.6301284763094827
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)Cc1ccc2cccnc2c1O",
        "std_free_energy": -8.24544620513916,
        "relative_population": 0.9878889315274016
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)Cc1ccc2ccc[nH+]c2c1O",
        "std_free_energy": 0.2766687870025635,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)Cc1ccc2cccnc2c1[O-]",
        "std_free_energy": 4.806288719177246,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]