[
  {
    "molid": "mol6045",
    "smiles": "CC(C)NCC(O)c1ccc(N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)NC[C@@H](O)c1ccc(N)cc1",
        "std_free_energy": -1.688706398010254,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc(N)cc1",
        "std_free_energy": -9.270981788635254,
        "relative_population": 0.9517762410232304
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH2+]C[C@@H](O)c1ccc([NH3+])cc1",
        "std_free_energy": -3.9908523559570312,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.03,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]