[
  {
    "molid": "mol6793",
    "smiles": "CCCCCn1nc(C)cc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCn1nc(C)cc1N",
        "std_free_energy": -6.37678337097168,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCn1[nH+]c(C)cc1N",
        "std_free_energy": -0.634495198726654,
        "relative_population": 0.4664150156025473
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCn1nc(C)cc1[NH3+]",
        "std_free_energy": -0.7690377235412598,
        "relative_population": 0.5335849843974527
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]