[
  {
    "molid": "mol6841",
    "smiles": "CC1CC=NN1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]1CC=NN1C",
        "std_free_energy": -4.495490074157715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CC=N[NH+]1C",
        "std_free_energy": -1.794510841369629,
        "relative_population": 0.28253263362673803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H]1CC=[NH+]N1C",
        "std_free_energy": -2.7264442443847656,
        "relative_population": 0.7174673663732619
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]