[
  {
    "molid": "mol6641",
    "smiles": "c1nc(CC2CN2)c[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1nc(C[C@@H]2CN2)c[nH]1",
        "std_free_energy": -4.339478492736816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1[nH]cc(C[C@@H]2CN2)[nH+]1",
        "std_free_energy": -7.442641735076904,
        "relative_population": 0.6128052335615692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1nc(C[C@@H]2C[NH2+]2)c[nH]1",
        "std_free_energy": -6.983522415161133,
        "relative_population": 0.3871947664384307
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1[nH]cc(C[C@@H]2C[NH2+]2)[nH+]1",
        "std_free_energy": -5.94688606262207,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]