[
  {
    "molid": "mol7823",
    "smiles": "c1cnc2c(c1)NCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2c(c1)NCCC2",
        "std_free_energy": -4.784507751464844,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]c2c(c1)NCCC2",
        "std_free_energy": -4.779312610626221,
        "relative_population": 0.716567235425123
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cnc2c(c1)[NH2+]CCC2",
        "std_free_energy": -3.8518154621124268,
        "relative_population": 0.283432764574877
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]c2c(c1)[NH2+]CCC2",
        "std_free_energy": 13.358072280883789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.96,
        "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"
      }
    ]
  }
]