[
  {
    "molid": "mol1350",
    "smiles": "CNc1nc(C)cc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(C)cc(C)n1",
        "std_free_energy": -6.331244468688965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(C)cc(C)[nH+]1",
        "std_free_energy": -2.9869046211242676,
        "relative_population": 0.5360753217733513
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(C)cc(C)n1",
        "std_free_energy": -2.8423521518707275,
        "relative_population": 0.46392467822664885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]