[
  {
    "molid": "mol5055",
    "smiles": "Nc1nc2cc3c(cc2[nH]1)CCCC3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": -4.739993572235107,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH]c2cc3c(cc2[nH+]1)CCCC3",
        "std_free_energy": -6.93935489654541,
        "relative_population": 0.7731466228653038
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc2cc3c(cc2[nH]1)CCCC3",
        "std_free_energy": -5.713190078735352,
        "relative_population": 0.22685337713469614
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.69000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]