[
  {
    "molid": "mol5874",
    "smiles": "CC(C)(C)NCCCNC(C)(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)NCCCNC(C)(C)C",
        "std_free_energy": 1.99928617477417,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)NCCC[NH2+]C(C)(C)C",
        "std_free_energy": -8.298927307128906,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)(C)[NH2+]CCC[NH2+]C(C)(C)C",
        "std_free_energy": -12.915353775024414,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]