[
  {
    "molid": "mol3251",
    "smiles": "CCCCCC(C)NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCC[C@H](C)NC",
        "std_free_energy": 0.18330217897891998,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCC[C@H](C)[NH2+]C",
        "std_free_energy": -9.837564468383789,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.905,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]